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_A 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 0.931 116.631 115.700 -0.001 0.000 2.566 4 S HA 0.896 5.366 4.470 0.000 0.000 0.298 4 S C -0.816 173.751 174.600 -0.055 0.000 1.083 4 S CA -0.795 57.391 58.200 -0.024 0.000 0.978 4 S CB 1.555 64.766 63.200 0.017 0.000 1.073 4 S HN 0.546 nan 8.310 nan 0.000 0.491 5 V N 3.131 122.970 119.914 -0.125 0.000 2.448 5 V HA 0.413 4.533 4.120 0.000 0.000 0.295 5 V C -0.339 175.705 176.094 -0.083 0.000 1.025 5 V CA -0.911 61.307 62.300 -0.136 0.000 0.859 5 V CB 1.426 33.051 31.823 -0.329 0.000 0.988 5 V HN 0.833 nan 8.190 nan 0.000 0.431 6 I N 5.903 126.465 120.570 -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 0.222 61.534 61.300 0.020 0.000 1.375 6 I CB 0.931 38.951 38.000 0.034 0.000 1.407 6 I HN 0.413 nan 8.210 nan 0.000 0.516 7 L N 5.766 127.006 121.223 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 -0.589 54.258 54.840 0.011 0.000 0.812 7 L CB 1.807 43.936 42.059 0.117 0.000 1.257 7 L HN 0.479 nan 8.230 nan 0.000 0.435 8 T N 1.187 115.542 114.554 -0.332 0.000 2.829 8 T HA 0.198 4.548 4.350 0.000 0.000 0.282 8 T C -0.311 174.073 174.700 -0.526 0.000 0.990 8 T CA -0.449 61.374 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 2.232 120.720 118.700 -0.353 0.000 2.437 9 N HA 0.281 5.021 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 0.585 38.830 38.487 -0.404 0.000 1.122 9 N HN 0.597 nan 8.380 nan 0.000 0.499 10 Y N 5.944 126.036 120.300 -0.347 0.000 2.369 10 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 10 Y C 0.534 176.360 175.900 -0.123 0.000 0.961 10 Y CA -0.505 57.529 58.100 -0.111 0.000 1.186 10 Y CB 0.492 39.009 38.460 0.095 0.000 1.139 10 Y HN 0.695 nan 8.280 nan 0.000 0.494 11 M N 4.534 123.839 119.600 -0.492 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 1.542 56.612 55.300 -0.385 0.000 0.537 11 M CB -1.284 30.925 32.600 -0.650 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 1.100 177.444 176.300 0.074 0.000 1.124 12 D CA 1.980 55.971 54.000 -0.015 0.000 0.986 12 D CB -1.014 39.891 40.800 0.173 0.000 1.118 12 D HN 0.838 nan 8.370 nan 0.000 0.416 13 T N -4.348 110.174 114.554 -0.053 0.000 2.955 13 T HA 0.228 4.578 4.350 0.000 0.000 0.251 13 T C 0.641 175.349 174.700 0.013 0.000 1.002 13 T CA -0.129 61.957 62.100 -0.024 0.000 0.970 13 T CB 0.626 69.448 68.868 -0.077 0.000 1.091 13 T HN 0.093 nan 8.240 nan 0.000 0.495 14 Q N 0.501 120.304 119.800 0.006 0.000 2.309 14 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 14 Q C -2.006 173.937 176.000 -0.095 0.000 1.023 14 Q CA -0.696 55.188 55.803 0.136 0.000 0.758 14 Q CB 2.040 31.050 28.738 0.453 0.000 1.247 14 Q HN 0.423 nan 8.270 nan 0.000 0.455 15 Y N 2.582 122.844 120.300 -0.062 0.000 2.334 15 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 15 Y C -0.721 175.208 175.900 0.049 0.000 0.960 15 Y CA -0.834 57.153 58.100 -0.189 0.000 1.164 15 Y CB 0.900 38.956 38.460 -0.674 0.000 1.155 15 Y HN 0.493 nan 8.280 nan 0.000 0.478 16 Y N 0.296 120.673 120.300 0.128 0.000 2.553 16 Y HA 0.991 5.541 4.550 0.000 0.000 0.347 16 Y C -0.338 175.684 175.900 0.202 0.000 1.019 16 Y CA -1.708 56.481 58.100 0.148 0.000 1.032 16 Y CB 1.445 39.952 38.460 0.078 0.000 1.284 16 Y HN 0.630 nan 8.280 nan 0.000 0.466 17 G N 0.603 109.685 108.800 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 -0.642 119.715 120.200 0.261 0.000 2.191 18 E HA 0.533 4.883 4.350 0.000 0.000 0.274 18 E C -0.517 176.189 176.600 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 0.142 0.000 2.934 19 I HA 0.765 4.935 4.170 0.000 0.000 0.306 19 I C -0.300 175.886 176.117 0.114 0.000 1.110 19 I CA -1.046 60.320 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 4.922 113.771 108.800 0.081 0.000 2.470 20 G HA2 0.733 4.693 3.960 0.000 0.000 0.320 20 G HA3 0.733 4.693 3.960 0.000 0.000 0.320 20 G C -1.041 173.905 174.900 0.076 0.000 1.245 20 G CA -0.684 44.473 45.100 0.095 0.000 0.935 20 G HN 0.598 nan 8.290 nan 0.000 0.476 21 I N 1.752 122.412 120.570 0.149 0.000 2.465 21 I HA 0.693 4.863 4.170 0.000 0.000 0.291 21 I C 0.697 176.974 176.117 0.268 0.000 1.014 21 I CA -0.343 60.992 61.300 0.059 0.000 1.093 21 I CB 1.811 39.667 38.000 -0.241 0.000 1.267 21 I HN 0.978 nan 8.210 nan 0.000 0.431 22 G N 4.127 113.070 108.800 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 -0.644 174.374 174.900 0.197 0.000 1.344 22 G CA -0.862 44.431 45.100 0.322 0.000 0.855 22 G HN 0.601 nan 8.290 nan 0.000 0.537 23 T N 3.031 117.690 114.554 0.176 0.000 2.965 23 T HA 0.635 4.985 4.350 0.000 0.000 0.306 23 T C -2.498 172.256 174.700 0.091 0.000 0.991 23 T CA -0.518 61.651 62.100 0.115 0.000 1.001 23 T CB 2.260 71.191 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 -2.708 174.639 177.300 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 0.128 nan 4.420 nan 0.000 0.267 25 P C -0.791 176.550 177.300 0.067 0.000 1.205 25 P CA 0.324 63.475 63.100 0.086 0.000 0.765 25 P CB 0.262 31.997 31.700 0.059 0.000 0.828 26 Q N 1.320 121.194 119.800 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 -0.454 55.363 55.803 0.024 0.000 0.877 26 Q CB 1.249 30.108 28.738 0.202 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 -0.659 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 1.338 121.284 119.950 -0.007 0.000 2.591 28 F HA 0.426 4.953 4.527 0.000 0.000 0.309 28 F C 0.265 176.049 175.800 -0.028 0.000 1.098 28 F CA -1.224 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 -0.992 175.626 176.600 0.031 0.000 1.041 29 K CA -0.691 55.651 56.287 0.091 0.000 0.905 29 K CB 1.671 34.100 32.500 -0.118 0.000 1.068 29 K HN 0.473 nan 8.250 nan 0.000 0.470 30 V N -0.622 119.289 119.914 -0.004 0.000 2.925 30 V HA 0.499 4.619 4.120 0.000 0.000 0.311 30 V C -0.450 175.446 176.094 -0.329 0.000 1.104 30 V CA -1.157 60.982 62.300 -0.269 0.000 0.954 30 V CB 1.785 33.307 31.823 -0.501 0.000 1.022 30 V HN 0.361 nan 8.190 nan 0.000 0.427 31 V N 3.008 122.601 119.914 -0.534 0.000 2.509 31 V HA 0.492 4.612 4.120 0.000 0.000 0.284 31 V C -0.498 175.349 176.094 -0.411 0.000 1.047 31 V CA -0.075 61.990 62.300 -0.392 0.000 0.952 31 V CB 1.247 32.662 31.823 -0.681 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.897 122.873 119.950 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 0.069 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 1.887 122.318 120.400 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 42.053 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 0.069 4.419 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 62.484 62.100 -0.160 0.000 1.090 34 T CB 0.059 68.502 68.868 -0.707 0.000 0.922 34 T HN 0.335 nan 8.240 nan 0.000 0.521 35 G N 1.135 110.000 108.800 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 0.578 175.585 174.900 0.178 0.000 1.142 35 G CA 0.277 45.477 45.100 0.167 0.000 0.789 35 G HN 0.749 nan 8.290 nan 0.000 0.535 36 S N -1.833 113.974 115.700 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 2.061 65.405 63.200 0.240 0.000 1.151 36 S HN -0.089 nan 8.310 nan 0.000 0.500 37 S N 0.148 115.921 115.700 0.122 0.000 2.733 37 S HA 0.352 4.822 4.470 0.000 0.000 0.247 37 S C -0.376 174.282 174.600 0.096 0.000 1.043 37 S CA -0.428 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 1.292 39.866 38.487 0.144 0.000 1.200 38 N HN -0.114 nan 8.380 nan 0.000 0.511 39 V N 2.193 122.177 119.914 0.117 0.000 2.483 39 V HA 0.609 4.729 4.120 0.000 0.000 0.295 39 V C -0.694 175.501 176.094 0.169 0.000 1.035 39 V CA -0.545 61.779 62.300 0.040 0.000 0.896 39 V CB 0.556 32.376 31.823 -0.005 0.000 0.986 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 W N 4.936 126.192 121.300 -0.075 0.000 3.363 40 W HA 0.801 5.461 4.660 -0.000 0.000 0.306 40 W C -1.910 174.486 176.519 -0.204 0.000 1.253 40 W CA -1.098 56.194 57.345 -0.089 0.000 1.195 40 W CB 1.144 30.561 29.460 -0.071 0.000 1.366 40 W HN 0.569 nan 8.180 nan 0.000 0.551 41 V N -1.553 118.402 119.914 0.068 0.000 3.159 41 V HA 0.704 4.824 4.120 0.000 0.000 0.308 41 V C -2.949 173.223 176.094 0.130 0.000 1.190 41 V CA -2.984 59.191 62.300 -0.208 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 -0.529 176.872 177.300 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 0.945 116.712 115.700 0.113 0.000 2.565 43 S HA 0.243 4.713 4.470 0.000 0.000 0.290 43 S C 1.389 176.080 174.600 0.152 0.000 1.150 43 S CA -0.146 58.148 58.200 0.156 0.000 1.058 43 S CB 0.390 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 3.511 119.299 115.700 0.146 0.000 2.469 44 S HA -0.013 4.457 4.470 0.000 0.000 0.238 44 S C 1.104 175.765 174.600 0.102 0.000 0.998 44 S CA 0.687 58.943 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 0.177 4.497 4.320 0.000 0.000 0.192 45 K C 0.366 177.055 176.600 0.150 0.000 1.027 45 K CA -0.124 56.259 56.287 0.160 0.000 1.054 45 K CB -0.203 32.450 32.500 0.254 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.324 121.001 118.600 0.129 0.000 2.566 46 c HA 0.155 4.725 4.570 0.000 0.000 0.393 46 c C 1.037 175.231 174.090 0.174 0.000 1.309 46 c CA -0.602 55.802 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 5.180 121.020 115.700 0.235 0.000 2.563 47 S HA 0.048 4.518 4.470 0.000 0.000 0.294 47 S C 1.351 176.067 174.600 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 3.918 124.484 120.500 0.110 0.000 2.357 48 R HA 0.063 4.403 4.340 0.000 0.000 0.202 48 R C 1.315 177.656 176.300 0.068 0.000 1.047 48 R CA 0.153 56.312 56.100 0.098 0.000 1.034 48 R CB -0.760 29.577 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 0.179 176.965 176.870 -0.139 0.000 1.120 49 L CA 0.815 55.597 54.840 -0.096 0.000 0.799 49 L CB -0.750 41.192 42.059 -0.195 0.000 0.925 49 L HN 0.064 nan 8.230 nan 0.000 0.446 50 Y N 0.511 120.839 120.300 0.048 0.000 2.556 50 Y HA 0.077 4.627 4.550 0.000 0.000 0.352 50 Y C 1.963 177.913 175.900 0.085 0.000 1.006 50 Y CA -0.146 57.986 58.100 0.053 0.000 1.277 50 Y CB 0.313 38.795 38.460 0.037 0.000 1.136 50 Y HN -0.010 nan 8.280 nan 0.000 0.523 51 T N 1.293 115.965 114.554 0.196 0.000 2.803 51 T HA -0.285 4.065 4.350 0.000 0.000 0.269 51 T C 2.172 177.042 174.700 0.284 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 0.767 nan 8.240 nan 0.000 0.467 52 A N 0.499 123.472 122.820 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 1.478 53.698 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 -1.568 117.192 118.600 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 0.210 0.000 1.335 53 c CA 0.849 57.309 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 -0.999 119.045 119.914 0.217 0.000 2.515 54 V HA -0.168 3.952 4.120 0.000 0.000 0.250 54 V C 1.476 177.586 176.094 0.025 0.000 1.058 54 V CA 1.687 64.056 62.300 0.116 0.000 1.064 54 V CB -0.653 31.245 31.823 0.126 0.000 0.675 54 V HN 0.577 nan 8.190 nan 0.000 0.461 55 Y N -1.146 119.165 120.300 0.018 0.000 2.532 55 Y HA 0.317 4.867 4.550 0.000 0.000 0.283 55 Y C 0.699 176.382 175.900 -0.361 0.000 1.181 55 Y CA -0.373 57.644 58.100 -0.137 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 -1.944 117.181 119.070 0.092 0.000 2.946 56 H HA 0.379 4.935 4.556 0.000 0.000 0.365 56 H C -0.655 174.705 175.328 0.053 0.000 1.197 56 H CA -1.550 54.531 56.048 0.055 0.000 1.131 56 H CB 1.037 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 1.491 122.002 120.400 0.185 0.000 2.412 57 K HA 0.221 4.541 4.320 0.000 0.000 0.281 57 K C -1.325 175.465 176.600 0.316 0.000 1.027 57 K CA 0.110 56.456 56.287 0.099 0.000 0.989 57 K CB -0.021 32.401 32.500 -0.129 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 -0.203 176.921 176.870 0.423 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 3.211 123.402 119.950 0.401 0.000 2.467 59 F HA 0.153 4.680 4.527 0.000 0.000 0.362 59 F C 0.268 176.182 175.800 0.190 0.000 1.090 59 F CA -0.000 58.234 58.000 0.391 0.000 1.202 59 F CB 0.586 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 0.623 176.388 176.300 -0.891 0.000 1.073 60 D CA -0.017 53.663 54.000 -0.534 0.000 0.850 60 D CB 1.777 42.420 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 -0.821 0.000 1.972 61 A HA -0.154 4.166 4.320 0.000 0.000 0.219 61 A C 1.931 179.217 177.584 -0.497 0.000 1.169 61 A CA 1.696 53.254 52.037 -0.798 0.000 0.635 61 A CB -0.312 18.070 19.000 -1.031 0.000 0.810 61 A HN 0.560 nan 8.150 nan 0.000 0.446 62 S N -0.819 114.685 115.700 -0.326 0.000 2.603 62 S HA -0.040 4.430 4.470 0.000 0.000 0.229 62 S C 0.491 175.018 174.600 -0.122 0.000 0.972 62 S CA 1.004 59.102 58.200 -0.170 0.000 0.935 62 S CB -0.149 62.983 63.200 -0.113 0.000 0.769 62 S HN 0.471 nan 8.310 nan 0.000 0.536 63 D N 1.004 121.305 120.400 -0.165 0.000 2.431 63 D HA 0.238 4.878 4.640 0.000 0.000 0.213 63 D C -0.208 176.063 176.300 -0.047 0.000 1.130 63 D CA 0.136 54.077 54.000 -0.099 0.000 0.834 63 D CB 0.910 41.641 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 1.152 175.849 174.600 0.161 0.000 1.090 64 S CA -0.535 57.728 58.200 0.104 0.000 1.089 64 S CB 1.185 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 3.100 118.883 115.700 0.138 0.000 2.527 65 S HA -0.033 4.437 4.470 0.000 0.000 0.222 65 S C 1.406 176.104 174.600 0.163 0.000 0.985 65 S CA 0.679 58.960 58.200 0.135 0.000 0.921 65 S CB -0.316 62.938 63.200 0.090 0.000 0.772 65 S HN 0.820 nan 8.310 nan 0.000 0.529 66 S N -0.263 115.553 115.700 0.194 0.000 2.556 66 S HA 0.212 4.682 4.470 0.000 0.000 0.216 66 S C 0.257 175.001 174.600 0.241 0.000 0.970 66 S CA -0.796 57.513 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 -0.222 175.784 175.900 0.178 0.000 1.216 67 Y CA 0.064 58.309 58.100 0.240 0.000 1.463 67 Y CB 0.463 39.104 38.460 0.302 0.000 1.303 67 Y HN -0.098 nan 8.280 nan 0.000 0.576 68 K N 6.413 126.471 120.400 -0.569 0.000 2.502 68 K HA 0.113 4.433 4.320 0.000 0.000 0.254 68 K C -0.852 175.274 176.600 -0.789 0.000 0.947 68 K CA -0.667 55.304 56.287 -0.526 0.000 0.834 68 K CB 0.915 33.298 32.500 -0.194 0.000 1.112 68 K HN 0.863 nan 8.250 nan 0.000 0.427 69 H N 3.112 121.729 119.070 -0.754 0.000 2.790 69 H HA 0.084 4.640 4.556 0.000 0.000 0.358 69 H C -0.336 174.900 175.328 -0.154 0.000 1.103 69 H CA 1.203 57.037 56.048 -0.357 0.000 1.426 69 H CB 1.010 30.733 29.762 -0.065 0.000 1.424 69 H HN 0.703 nan 8.280 nan 0.000 0.599 70 N N 1.831 120.061 118.700 -0.783 0.000 2.919 70 N HA -0.007 4.733 4.740 0.000 0.000 0.263 70 N C 1.062 176.180 175.510 -0.653 0.000 0.913 70 N CA 0.882 53.616 53.050 -0.528 0.000 1.085 70 N CB 0.242 38.576 38.487 -0.255 0.000 1.553 70 N HN 0.838 nan 8.380 nan 0.000 0.932 71 G N 0.836 109.391 108.800 -0.409 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 -0.055 174.824 174.900 -0.035 0.000 0.977 71 G CA 0.831 45.813 45.100 -0.197 0.000 0.641 71 G HN 0.466 nan 8.290 nan 0.000 0.533 72 T N 1.305 115.838 114.554 -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 0.432 62.527 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 3.030 123.251 120.200 0.035 0.000 2.384 73 E HA 0.389 4.739 4.350 0.000 0.000 0.266 73 E C -0.471 176.130 176.600 0.003 0.000 1.012 73 E CA -0.451 55.976 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 0.945 122.158 121.223 -0.017 0.000 2.466 74 L HA 0.637 4.977 4.340 0.000 0.000 0.258 74 L C -1.259 175.558 176.870 -0.089 0.000 0.973 74 L CA -0.758 54.050 54.840 -0.054 0.000 0.826 74 L CB 2.493 44.514 42.059 -0.063 0.000 1.372 74 L HN 0.316 nan 8.230 nan 0.000 0.409 75 T N 3.755 118.253 114.554 -0.094 0.000 2.841 75 T HA 0.723 5.073 4.350 0.000 0.000 0.283 75 T C -0.957 173.658 174.700 -0.142 0.000 1.000 75 T CA -0.382 61.646 62.100 -0.120 0.000 0.977 75 T CB 1.621 70.438 68.868 -0.085 0.000 0.979 75 T HN 0.369 nan 8.240 nan 0.000 0.446 76 L N 3.500 124.609 121.223 -0.190 0.000 2.319 76 L HA 0.508 4.848 4.340 0.000 0.000 0.281 76 L C 0.234 176.955 176.870 -0.250 0.000 1.005 76 L CA -0.424 54.268 54.840 -0.246 0.000 0.828 76 L CB 1.290 43.204 42.059 -0.243 0.000 1.227 76 L HN 0.457 nan 8.230 nan 0.000 0.415 77 R N 3.597 123.923 120.500 -0.290 0.000 2.246 77 R HA 0.508 4.848 4.340 0.000 0.000 0.332 77 R C -1.053 175.091 176.300 -0.260 0.000 0.974 77 R CA -0.497 55.500 56.100 -0.172 0.000 0.837 77 R CB 1.026 31.272 30.300 -0.090 0.000 1.145 77 R HN 0.378 nan 8.270 nan 0.000 0.467 78 Y N -0.256 120.087 120.300 0.072 0.000 2.565 78 Y HA 0.164 4.714 4.550 0.000 0.000 0.325 78 Y C 1.748 177.687 175.900 0.065 0.000 1.221 78 Y CA -0.503 57.649 58.100 0.088 0.000 1.316 78 Y CB 1.111 39.651 38.460 0.134 0.000 1.404 78 Y HN 0.462 nan 8.280 nan 0.000 0.527 79 S N -0.441 115.400 115.700 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 -1.525 113.097 114.554 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 -0.286 108.581 108.800 0.112 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 -1.538 173.536 174.900 0.289 0.000 1.413 81 G CA -0.698 44.485 45.100 0.140 0.000 0.817 81 G HN 0.200 nan 8.290 nan 0.000 0.546 82 T N -0.282 114.432 114.554 0.267 0.000 2.893 82 T HA 0.768 5.118 4.350 0.000 0.000 0.291 82 T C -0.235 174.501 174.700 0.060 0.000 1.028 82 T CA -0.279 61.928 62.100 0.177 0.000 0.995 82 T CB 1.687 70.594 68.868 0.065 0.000 1.051 82 T HN 1.663 nan 8.240 nan 0.000 0.470 83 V N -0.669 119.161 119.914 -0.140 0.000 2.876 83 V HA 0.981 5.101 4.120 0.000 0.000 0.312 83 V C -0.481 175.383 176.094 -0.383 0.000 1.085 83 V CA -0.705 61.320 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 1.193 116.670 115.700 -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 1.703 64.812 63.200 -0.151 0.000 1.095 84 S HN 2.086 nan 8.310 nan 0.000 0.476 85 G N 1.709 110.420 108.800 -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 -1.815 173.109 174.900 0.041 0.000 1.172 85 G CA -0.049 45.002 45.100 -0.081 0.000 0.996 85 G HN 1.203 nan 8.290 nan 0.000 0.496 86 F N -0.786 119.110 119.950 -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 -1.562 56.381 58.000 -0.096 0.000 0.949 86 F CB 1.102 40.062 39.000 -0.068 0.000 1.322 86 F HN 0.450 nan 8.300 nan 0.000 0.461 87 L N 2.109 123.317 121.223 -0.026 0.000 2.395 87 L HA 0.620 4.960 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 -0.130 54.596 54.840 -0.191 0.000 0.812 87 L CB 1.403 43.384 42.059 -0.130 0.000 1.125 87 L HN 0.831 nan 8.230 nan 0.000 0.452 88 S N 1.060 116.461 115.700 -0.498 0.000 2.579 88 S HA 0.412 4.882 4.470 0.000 0.000 0.272 88 S C -1.346 172.919 174.600 -0.560 0.000 1.141 88 S CA -0.700 57.229 58.200 -0.453 0.000 0.843 88 S CB 2.460 65.435 63.200 -0.374 0.000 1.122 88 S HN 0.582 nan 8.310 nan 0.000 0.468 89 Q N 1.083 120.736 119.800 -0.245 0.000 2.375 89 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 89 Q C -2.019 174.089 176.000 0.179 0.000 1.074 89 Q CA -0.463 55.325 55.803 -0.024 0.000 0.808 89 Q CB 1.762 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 1.498 122.077 120.400 0.297 0.000 2.764 90 D HA 0.238 4.878 4.640 0.000 0.000 0.293 90 D C -1.149 175.243 176.300 0.153 0.000 1.287 90 D CA -0.519 53.647 54.000 0.276 0.000 0.768 90 D CB 1.133 42.189 40.800 0.427 0.000 1.288 90 D HN 0.667 nan 8.370 nan 0.000 0.426 91 I N -0.313 120.328 120.570 0.119 0.000 2.441 91 I HA 0.515 4.685 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 -0.358 60.979 61.300 0.061 0.000 1.381 91 I CB 0.705 38.746 38.000 0.068 0.000 1.409 91 I HN 0.191 nan 8.210 nan 0.000 0.523 92 I N 5.255 125.811 120.570 -0.022 0.000 2.406 92 I HA 0.288 4.458 4.170 0.000 0.000 0.290 92 I C -0.175 175.933 176.117 -0.014 0.000 0.999 92 I CA -0.399 60.864 61.300 -0.063 0.000 1.124 92 I CB 2.212 40.136 38.000 -0.128 0.000 1.289 92 I HN 0.642 nan 8.210 nan 0.000 0.441 93 T N 5.948 120.504 114.554 0.004 0.000 2.749 93 T HA 0.494 4.844 4.350 0.000 0.000 0.287 93 T C -0.329 174.394 174.700 0.038 0.000 0.970 93 T CA -0.385 61.729 62.100 0.024 0.000 0.980 93 T CB 1.118 70.007 68.868 0.034 0.000 0.924 93 T HN 0.228 nan 8.240 nan 0.000 0.456 94 V N 2.308 122.246 119.914 0.041 0.000 2.524 94 V HA 0.609 4.729 4.120 0.000 0.000 0.297 94 V C 0.971 177.086 176.094 0.035 0.000 1.035 94 V CA -0.813 61.527 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 1.108 nan 8.190 nan 0.000 0.426 95 G N 3.171 111.988 108.800 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 1.269 176.175 174.900 0.011 0.000 1.018 95 G CA 1.229 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 -1.628 107.184 108.800 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 0.471 175.380 174.900 0.015 0.000 1.006 96 G CA 0.247 45.357 45.100 0.017 0.000 0.620 96 G HN 1.208 nan 8.290 nan 0.000 0.511 97 I N 2.061 122.639 120.570 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 -0.177 61.127 61.300 0.007 0.000 1.351 97 I CB 1.630 39.630 38.000 -0.001 0.000 1.412 97 I HN 0.013 nan 8.210 nan 0.000 0.513 98 T N 6.100 120.657 114.554 0.006 0.000 2.770 98 T HA 0.539 4.889 4.350 0.000 0.000 0.283 98 T C -0.429 174.272 174.700 0.002 0.000 0.988 98 T CA -0.525 61.580 62.100 0.009 0.000 0.957 98 T CB 1.229 70.106 68.868 0.015 0.000 0.930 98 T HN 0.429 nan 8.240 nan 0.000 0.443 99 V N 0.886 120.800 119.914 0.001 0.000 2.925 99 V HA 0.727 4.847 4.120 0.000 0.000 0.311 99 V C -0.052 176.047 176.094 0.009 0.000 1.104 99 V CA -0.958 61.341 62.300 -0.002 0.000 0.954 99 V CB 1.832 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 3.781 118.344 114.554 0.015 0.000 2.832 100 T HA 0.583 4.933 4.350 0.000 0.000 0.296 100 T C -0.384 174.337 174.700 0.035 0.000 0.968 100 T CA 0.200 62.319 62.100 0.032 0.000 1.107 100 T CB 0.979 69.865 68.868 0.029 0.000 0.916 100 T HN 0.978 nan 8.240 nan 0.000 0.517 101 Q N 2.516 122.356 119.800 0.066 0.000 2.345 101 Q HA 0.488 4.828 4.340 0.000 0.000 0.275 101 Q C -1.374 174.727 176.000 0.169 0.000 1.063 101 Q CA -0.714 55.141 55.803 0.086 0.000 0.819 101 Q CB 1.395 30.165 28.738 0.054 0.000 1.356 101 Q HN 0.422 nan 8.270 nan 0.000 0.418 102 M N 4.553 124.217 119.600 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 -0.193 55.135 55.300 0.046 0.000 1.087 102 M CB -0.047 32.543 32.600 -0.017 0.000 1.609 102 M HN 0.704 nan 8.290 nan 0.000 0.467 103 F N 0.493 120.383 119.950 -0.100 0.000 2.664 103 F HA 0.898 5.425 4.527 0.000 0.000 0.317 103 F C -0.021 175.702 175.800 -0.128 0.000 1.108 103 F CA -1.508 56.423 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 0.329 109.137 108.800 0.015 0.000 2.356 104 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 104 G HA3 0.481 4.441 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 0.688 nan 8.290 nan 0.000 0.487 105 E N 1.394 121.289 120.200 -0.508 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 55.691 56.400 -0.477 0.000 0.776 105 E CB 2.001 31.168 29.700 -0.889 0.000 1.094 105 E HN 0.180 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 1.244 177.218 176.094 -0.200 0.000 1.047 106 V CA 0.274 62.410 62.300 -0.273 0.000 0.955 106 V CB 1.177 32.753 31.823 -0.411 0.000 0.988 106 V HN 0.828 nan 8.190 nan 0.000 0.471 107 T N 0.554 114.995 114.554 -0.187 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 -0.319 0.000 1.019 107 T CA -0.182 61.854 62.100 -0.107 0.000 0.921 107 T CB 0.103 69.015 68.868 0.074 0.000 1.053 107 T HN 0.638 nan 8.240 nan 0.000 0.533 108 E N 1.144 121.028 120.200 -0.528 0.000 2.283 108 E HA 0.501 4.851 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 -0.262 55.550 56.400 -0.979 0.000 0.798 108 E CB 2.151 31.572 29.700 -0.465 0.000 1.242 108 E HN 0.268 nan 8.360 nan 0.000 0.414 109 M N 4.908 123.928 119.600 -0.967 0.000 2.037 109 M HA 0.303 4.783 4.480 0.000 0.000 0.255 109 M C -2.713 173.516 176.300 -0.117 0.000 0.914 109 M CA -1.960 53.005 55.300 -0.558 0.000 0.986 109 M CB 1.470 33.724 32.600 -0.576 0.000 1.947 109 M HN 0.127 nan 8.290 nan 0.000 0.419 110 P HA 0.003 nan 4.420 nan 0.000 0.262 110 P C 0.348 177.816 177.300 0.281 0.000 1.182 110 P CA 0.452 63.712 63.100 0.265 0.000 0.761 110 P CB 0.720 32.553 31.700 0.222 0.000 0.795 111 A N 4.374 127.318 122.820 0.207 0.000 1.927 111 A HA -0.156 4.164 4.320 0.000 0.000 0.220 111 A C 1.058 178.679 177.584 0.062 0.000 1.185 111 A CA 1.501 53.613 52.037 0.125 0.000 0.639 111 A CB -0.763 18.280 19.000 0.071 0.000 0.820 111 A HN 0.508 nan 8.150 nan 0.000 0.451 112 L N -0.058 121.191 121.223 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 -1.298 53.518 54.840 -0.040 0.000 0.814 112 L CB 1.877 43.914 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 1.175 178.239 177.300 -0.395 0.000 1.289 113 P CA 0.250 63.154 63.100 -0.328 0.000 0.866 113 P CB 0.231 31.684 31.700 -0.412 0.000 1.309 114 F N -0.386 119.518 119.950 -0.077 0.000 2.408 114 F HA -0.029 4.498 4.527 0.000 0.000 0.300 114 F C 2.387 178.148 175.800 -0.064 0.000 1.090 114 F CA 0.782 58.710 58.000 -0.120 0.000 1.427 114 F CB -0.651 38.277 39.000 -0.121 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 -0.055 4.425 4.480 0.000 0.000 0.264 115 M C 1.725 177.961 176.300 -0.107 0.000 1.073 115 M CA 1.303 56.579 55.300 -0.040 0.000 1.111 115 M CB -0.832 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 0.790 177.553 176.870 -0.180 0.000 1.127 116 L CA -0.537 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 1.072 178.394 177.584 -0.437 0.000 1.181 117 A CA -0.372 51.339 52.037 -0.543 0.000 0.831 117 A CB 0.640 19.063 19.000 -0.961 0.000 1.102 117 A HN 0.115 nan 8.150 nan 0.000 0.513 118 E N 1.676 121.545 120.200 -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 0.699 56.757 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 0.299 119.982 119.950 -0.446 0.000 2.403 119 F HA 0.225 4.752 4.527 0.000 0.000 0.320 119 F C 1.069 176.789 175.800 -0.132 0.000 1.176 119 F CA -0.624 57.119 58.000 -0.429 0.000 1.206 119 F CB 0.379 39.166 39.000 -0.354 0.000 1.235 119 F HN -0.301 nan 8.300 nan 0.000 0.565 120 D N 0.116 120.548 120.400 0.054 0.000 2.338 120 D HA 0.230 4.870 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 1.073 55.069 54.000 -0.008 0.000 0.896 120 D CB 0.461 41.394 40.800 0.221 0.000 1.028 120 D HN 0.733 nan 8.370 nan 0.000 0.493 121 G N -0.253 108.356 108.800 -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 -1.534 172.803 174.900 -0.938 0.000 1.283 121 G CA -0.313 44.146 45.100 -1.068 0.000 0.805 121 G HN -0.038 nan 8.290 nan 0.000 0.548 122 V N -0.575 118.556 119.914 -1.305 0.000 2.841 122 V HA 0.604 4.724 4.120 0.000 0.000 0.310 122 V C -0.760 174.969 176.094 -0.607 0.000 1.090 122 V CA -0.680 61.124 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 2.792 122.393 119.914 -0.523 0.000 2.326 123 V HA 0.564 4.684 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 -0.373 0.000 0.823 123 V CB 1.492 32.975 31.823 -0.566 0.000 1.009 123 V HN 1.032 nan 8.190 nan 0.000 0.436 124 G N 5.097 113.872 108.800 -0.041 0.000 2.365 124 G HA2 0.337 4.297 3.960 0.000 0.000 0.249 124 G HA3 0.337 4.297 3.960 0.000 0.000 0.249 124 G C 0.514 175.425 174.900 0.018 0.000 1.288 124 G CA -0.302 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 2.636 122.239 119.600 0.005 0.000 2.346 125 M HA 0.192 4.672 4.480 0.000 0.000 0.280 125 M C 1.335 177.717 176.300 0.137 0.000 1.075 125 M CA -0.566 54.672 55.300 -0.103 0.000 0.989 125 M CB 0.337 32.730 32.600 -0.346 0.000 1.447 125 M HN 0.540 nan 8.290 nan 0.000 0.511 126 G N 0.106 109.027 108.800 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 -0.595 174.354 174.900 0.083 0.000 1.307 126 G CA -0.482 44.786 45.100 0.279 0.000 1.016 126 G HN 0.126 nan 8.290 nan 0.000 0.503 127 F N -1.110 118.837 119.950 -0.005 0.000 2.378 127 F HA 0.302 4.829 4.527 0.000 0.000 0.319 127 F C 1.685 177.487 175.800 0.003 0.000 1.155 127 F CA -0.558 57.420 58.000 -0.036 0.000 1.157 127 F CB 1.193 40.094 39.000 -0.165 0.000 1.252 127 F HN 0.279 nan 8.300 nan 0.000 0.550 128 I N 0.629 121.323 120.570 0.207 0.000 2.567 128 I HA -0.220 3.950 4.170 0.000 0.000 0.257 128 I C 1.587 177.757 176.117 0.088 0.000 1.184 128 I CA 1.227 62.599 61.300 0.119 0.000 1.451 128 I CB -0.091 37.965 38.000 0.092 0.000 1.089 128 I HN 0.663 nan 8.210 nan 0.000 0.441 129 E N 0.453 120.706 120.200 0.088 0.000 2.265 129 E HA -0.219 4.131 4.350 0.000 0.000 0.196 129 E C 1.585 178.199 176.600 0.024 0.000 0.996 129 E CA 0.892 57.307 56.400 0.025 0.000 0.832 129 E CB 0.005 29.683 29.700 -0.036 0.000 0.756 129 E HN 0.486 nan 8.360 nan 0.000 0.491 130 Q N -0.723 119.111 119.800 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 55.892 55.803 0.044 0.000 0.949 130 Q CB 0.794 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 1.575 124.423 122.820 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 0.179 19.208 19.000 0.048 0.000 1.031 131 A HN 0.112 nan 8.150 nan 0.000 0.494 132 I N 1.909 122.479 120.570 -0.001 0.000 2.529 132 I HA 0.285 4.455 4.170 0.000 0.000 0.284 132 I C 1.542 177.650 176.117 -0.014 0.000 1.082 132 I CA 1.473 62.761 61.300 -0.019 0.000 1.406 132 I CB -0.015 37.959 38.000 -0.043 0.000 1.405 132 I HN 1.116 nan 8.210 nan 0.000 0.548 133 G N 6.139 114.928 108.800 -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 0.667 175.561 174.900 -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 -2.650 117.849 120.500 -0.002 0.000 3.322 134 R HA -0.164 4.176 4.340 0.000 0.000 0.253 134 R C 0.469 176.773 176.300 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 27.663 30.300 0.001 0.000 1.072 134 R HN 0.872 nan 8.270 nan 0.000 0.447 135 V N 1.227 121.147 119.914 0.010 0.000 2.465 135 V HA 0.144 4.264 4.120 0.000 0.000 0.279 135 V C 1.137 177.247 176.094 0.026 0.000 1.045 135 V CA -0.317 61.990 62.300 0.011 0.000 0.938 135 V CB 1.898 33.726 31.823 0.009 0.000 0.986 135 V HN 0.291 nan 8.190 nan 0.000 0.467 136 T N 8.501 123.070 114.554 0.024 0.000 2.871 136 T HA 0.118 4.468 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 -0.255 61.865 62.100 0.033 0.000 1.162 136 T CB 0.403 69.285 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 1.151 178.489 177.300 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 1.668 122.273 120.570 0.058 0.000 2.335 138 I HA -0.269 3.901 4.170 0.000 0.000 0.251 138 I C 1.636 177.787 176.117 0.058 0.000 1.129 138 I CA 1.498 62.825 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 0.302 nan 8.210 nan 0.000 0.424 139 F N 1.113 121.032 119.950 -0.052 0.000 2.367 139 F HA -0.195 4.332 4.527 0.000 0.000 0.298 139 F C 2.080 177.881 175.800 0.001 0.000 1.094 139 F CA 1.259 59.228 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 0.024 120.444 120.400 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 1.198 55.189 54.000 -0.015 0.000 0.833 140 D CB -0.495 40.332 40.800 0.046 0.000 0.961 140 D HN 0.452 nan 8.370 nan 0.000 0.470 141 N N 0.264 118.926 118.700 -0.065 0.000 2.188 141 N HA -0.053 4.687 4.740 0.000 0.000 0.184 141 N C 2.016 177.460 175.510 -0.111 0.000 1.018 141 N CA 0.407 53.419 53.050 -0.063 0.000 0.858 141 N CB 0.172 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 0.913 121.369 120.570 -0.189 0.000 2.252 142 I HA -0.209 3.961 4.170 0.000 0.000 0.245 142 I C 1.991 177.946 176.117 -0.270 0.000 1.102 142 I CA 0.937 62.099 61.300 -0.230 0.000 1.385 142 I CB -0.195 37.622 38.000 -0.305 0.000 1.064 142 I HN 0.144 nan 8.210 nan 0.000 0.414 143 I N 0.360 120.698 120.570 -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 -0.131 0.000 1.115 143 I CA 1.226 62.360 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 0.117 115.754 115.700 -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 1.033 59.199 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 0.065 119.828 119.800 -0.063 0.000 2.311 145 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 145 Q C 1.296 177.274 176.000 -0.036 0.000 0.954 145 Q CA 0.406 56.182 55.803 -0.044 0.000 0.885 145 Q CB -0.098 28.611 28.738 -0.048 0.000 0.963 145 Q HN 0.586 nan 8.270 nan 0.000 0.471 146 G N 1.301 110.075 108.800 -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 0.463 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 -3.305 116.593 119.914 -0.027 0.000 3.455 147 V HA 0.517 4.637 4.120 0.000 0.000 0.250 147 V C 1.498 177.591 176.094 -0.003 0.000 1.230 147 V CA 0.303 62.595 62.300 -0.013 0.000 1.105 147 V CB -0.080 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 1.238 122.457 121.223 -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 -0.157 54.697 54.840 0.023 0.000 0.836 148 L CB 0.557 42.635 42.059 0.032 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 0.783 57.099 56.287 0.048 0.000 0.987 149 K CB 0.283 32.811 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 0.166 0.000 0.930 150 E CA -0.486 55.974 56.400 0.100 0.000 0.765 150 E CB 1.592 31.344 29.700 0.087 0.000 1.219 150 E HN -0.129 nan 8.360 nan 0.000 0.434 151 D N 1.783 122.289 120.400 0.177 0.000 2.934 151 D HA 0.134 4.774 4.640 0.000 0.000 0.237 151 D C -0.723 175.798 176.300 0.369 0.000 1.158 151 D CA 0.403 54.583 54.000 0.300 0.000 0.971 151 D CB 0.146 41.083 40.800 0.228 0.000 1.123 151 D HN 0.191 nan 8.370 nan 0.000 0.467 152 V N -1.432 118.691 119.914 0.348 0.000 3.087 152 V HA 0.832 4.952 4.120 0.000 0.000 0.306 152 V C -1.162 175.025 176.094 0.155 0.000 1.187 152 V CA -1.211 61.167 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 0.504 120.362 119.950 -0.154 0.000 2.588 153 F HA 0.964 5.491 4.527 0.000 0.000 0.314 153 F C -0.354 175.408 175.800 -0.062 0.000 1.069 153 F CA -0.880 57.017 58.000 -0.172 0.000 0.931 153 F CB 1.765 40.516 39.000 -0.415 0.000 1.260 153 F HN 0.547 nan 8.300 nan 0.000 0.465 154 S N 1.535 117.284 115.700 0.082 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 -0.159 0.000 1.101 154 S CA -0.513 57.675 58.200 -0.021 0.000 0.950 154 S CB 1.400 64.623 63.200 0.039 0.000 1.056 154 S HN 0.479 nan 8.310 nan 0.000 0.481 155 F N 2.343 122.062 119.950 -0.385 0.000 2.458 155 F HA 0.501 5.028 4.527 0.000 0.000 0.336 155 F C -0.494 174.970 175.800 -0.560 0.000 1.114 155 F CA -0.757 56.990 58.000 -0.422 0.000 0.987 155 F CB 1.213 39.931 39.000 -0.471 0.000 1.130 155 F HN 0.605 nan 8.300 nan 0.000 0.458 156 Y N 4.536 124.675 120.300 -0.269 0.000 2.326 156 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 156 Y C -1.884 174.042 175.900 0.043 0.000 0.973 156 Y CA -1.582 56.472 58.100 -0.076 0.000 1.162 156 Y CB 0.723 39.242 38.460 0.099 0.000 1.147 156 Y HN 0.564 nan 8.280 nan 0.000 0.456 157 Y N 6.415 126.279 120.300 -0.727 0.000 2.345 157 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 157 Y C 0.399 175.825 175.900 -0.791 0.000 0.959 157 Y CA -1.058 56.566 58.100 -0.794 0.000 1.204 157 Y CB 1.276 39.189 38.460 -0.911 0.000 1.135 157 Y HN 0.691 nan 8.280 nan 0.000 0.477 158 N N 2.194 120.590 118.700 -0.506 0.000 2.381 158 N HA 0.199 4.939 4.740 0.000 0.000 0.254 158 N C -0.416 175.101 175.510 0.012 0.000 1.264 158 N CA -0.681 52.217 53.050 -0.254 0.000 0.942 158 N CB 0.728 39.184 38.487 -0.052 0.000 1.190 158 N HN 0.573 nan 8.380 nan 0.000 0.495 159 R N 0.801 121.318 120.500 0.027 0.000 2.582 159 R HA 0.009 4.349 4.340 0.000 0.000 0.271 159 R C 0.822 177.141 176.300 0.031 0.000 1.078 159 R CA -0.315 55.806 56.100 0.034 0.000 1.127 159 R CB 0.357 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 0.862 121.269 120.400 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 2.043 56.034 54.000 -0.015 0.000 0.859 160 D CB -0.024 40.771 40.800 -0.008 0.000 0.936 160 D HN 0.452 nan 8.370 nan 0.000 0.447 161 S N -1.506 114.198 115.700 0.007 0.000 3.366 161 S HA -0.309 4.161 4.470 0.000 0.000 0.625 161 S C 1.418 176.023 174.600 0.009 0.000 2.797 161 S CA 3.972 62.181 58.200 0.015 0.000 3.953 161 S CB -1.380 61.837 63.200 0.028 0.000 0.301 161 S HN 1.412 nan 8.310 nan 0.000 1.237 162 E N -3.458 116.751 120.200 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 2.770 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 0.964 109.794 108.800 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 0.576 175.540 174.900 0.106 0.000 1.140 166 G CA 0.897 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 -2.049 106.825 108.800 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 -1.999 173.019 174.900 0.197 0.000 1.306 167 G CA -0.093 45.088 45.100 0.136 0.000 0.836 167 G HN 0.495 nan 8.290 nan 0.000 0.517 168 Q N -0.537 119.389 119.800 0.210 0.000 2.403 168 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 168 Q C -1.898 174.056 176.000 -0.078 0.000 0.991 168 Q CA -0.711 55.149 55.803 0.096 0.000 0.906 168 Q CB 2.091 30.935 28.738 0.177 0.000 1.422 168 Q HN 0.624 nan 8.270 nan 0.000 0.400 169 I N 2.916 123.323 120.570 -0.272 0.000 2.441 169 I HA 0.499 4.669 4.170 0.000 0.000 0.295 169 I C -0.580 175.383 176.117 -0.257 0.000 0.994 169 I CA -1.111 59.878 61.300 -0.519 0.000 1.144 169 I CB 2.088 39.528 38.000 -0.933 0.000 1.314 169 I HN 0.351 nan 8.210 nan 0.000 0.445 170 V N 6.724 126.552 119.914 -0.144 0.000 2.409 170 V HA 0.343 4.463 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 -0.682 61.615 62.300 -0.004 0.000 0.848 170 V CB 1.713 33.605 31.823 0.114 0.000 0.990 170 V HN 0.338 nan 8.190 nan 0.000 0.430 171 L N 4.376 125.632 121.223 0.054 0.000 2.264 171 L HA 0.752 5.092 4.340 0.000 0.000 0.289 171 L C 1.096 178.082 176.870 0.193 0.000 1.044 171 L CA 1.055 56.002 54.840 0.177 0.000 0.807 171 L CB 0.414 42.563 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 0.360 175.350 174.900 0.149 0.000 0.990 172 G CA 0.079 45.298 45.100 0.198 0.000 0.639 172 G HN 1.244 nan 8.290 nan 0.000 0.514 173 G N -1.496 107.389 108.800 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 0.808 45.983 45.100 0.124 0.000 0.948 173 G HN 1.230 nan 8.290 nan 0.000 0.487 174 S N -0.391 115.440 115.700 0.217 0.000 2.595 174 S HA 0.619 5.089 4.470 0.000 0.000 0.281 174 S C -1.966 172.837 174.600 0.339 0.000 1.117 174 S CA -0.498 57.928 58.200 0.377 0.000 0.873 174 S CB 2.144 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 1.522 122.140 120.400 0.363 0.000 2.454 175 D HA 0.418 5.058 4.640 0.000 0.000 0.225 175 D C -1.934 174.296 176.300 -0.117 0.000 1.081 175 D CA -2.252 51.826 54.000 0.130 0.000 0.864 175 D CB 1.456 42.355 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 1.095 177.957 177.300 -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 -1.192 118.292 119.800 -0.527 0.000 2.291 177 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 177 Q C 0.916 176.473 176.000 -0.738 0.000 0.970 177 Q CA 1.539 56.987 55.803 -0.591 0.000 0.876 177 Q CB -0.566 27.804 28.738 -0.613 0.000 0.935 177 Q HN 0.431 nan 8.270 nan 0.000 0.455 178 H N -1.679 117.135 119.070 -0.426 0.000 2.528 178 H HA 0.229 4.785 4.556 0.000 0.000 0.282 178 H C -1.176 174.006 175.328 -0.243 0.000 1.097 178 H CA -0.249 55.545 56.048 -0.423 0.000 1.121 178 H CB 0.392 29.757 29.762 -0.662 0.000 1.590 178 H HN 0.197 nan 8.280 nan 0.000 0.553 179 Y N -1.208 118.890 120.300 -0.336 0.000 2.609 179 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 179 Y C -1.476 174.268 175.900 -0.261 0.000 1.129 179 Y CA -1.492 56.429 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 1.066 121.257 120.200 -0.015 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 -1.126 55.227 56.400 -0.079 0.000 0.796 180 E CB 2.271 31.924 29.700 -0.079 0.000 1.330 180 E HN 1.529 nan 8.360 nan 0.000 0.455 181 G N 1.058 109.847 108.800 -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 0.002 0.000 0.879 181 G HN 0.945 nan 8.290 nan 0.000 0.567 182 N N -1.232 117.428 118.700 -0.068 0.000 2.457 182 N HA 0.747 5.487 4.740 0.000 0.000 0.290 182 N C -0.487 174.811 175.510 -0.354 0.000 1.232 182 N CA -1.031 51.922 53.050 -0.161 0.000 0.852 182 N CB 0.728 39.154 38.487 -0.102 0.000 1.313 182 N HN 0.487 nan 8.380 nan 0.000 0.522 183 F N -0.747 119.028 119.950 -0.291 0.000 2.410 183 F HA 0.257 4.784 4.527 0.000 0.000 0.334 183 F C 0.351 175.754 175.800 -0.662 0.000 1.134 183 F CA 0.261 57.974 58.000 -0.479 0.000 1.227 183 F CB 0.633 39.211 39.000 -0.702 0.000 1.194 183 F HN 0.374 nan 8.300 nan 0.000 0.571 184 H N 1.031 120.050 119.070 -0.086 0.000 2.906 184 H HA 0.317 4.873 4.556 0.000 0.000 0.324 184 H C -1.311 173.942 175.328 -0.125 0.000 0.973 184 H CA -0.652 55.403 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 2.334 122.709 120.300 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 2.002 122.644 120.570 0.120 0.000 2.466 186 I HA 0.284 4.454 4.170 0.000 0.000 0.289 186 I C -0.807 175.351 176.117 0.069 0.000 1.026 186 I CA -0.878 60.478 61.300 0.094 0.000 1.078 186 I CB 1.438 39.479 38.000 0.069 0.000 1.249 186 I HN 0.520 nan 8.210 nan 0.000 0.429 187 N N 5.010 123.750 118.700 0.066 0.000 2.508 187 N HA 0.412 5.152 4.740 0.000 0.000 0.264 187 N C -0.632 174.903 175.510 0.042 0.000 1.216 187 N CA -0.339 52.739 53.050 0.047 0.000 0.943 187 N CB 0.547 39.052 38.487 0.029 0.000 1.113 187 N HN 0.444 nan 8.380 nan 0.000 0.447 188 L N 2.307 123.555 121.223 0.041 0.000 2.456 188 L HA 0.088 4.428 4.340 0.000 0.000 0.272 188 L C 1.612 178.472 176.870 -0.015 0.000 1.189 188 L CA -0.103 54.752 54.840 0.026 0.000 0.846 188 L CB 0.435 42.489 42.059 -0.009 0.000 1.111 188 L HN 0.635 nan 8.230 nan 0.000 0.475 189 I N 0.995 121.555 120.570 -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 62.727 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 -0.768 119.562 120.400 -0.116 0.000 2.587 190 K HA 0.275 4.595 4.320 0.000 0.000 0.276 190 K C -0.748 175.655 176.600 -0.328 0.000 0.956 190 K CA -0.524 55.659 56.287 -0.174 0.000 0.857 190 K CB 1.210 33.619 32.500 -0.152 0.000 1.431 190 K HN -0.248 nan 8.250 nan 0.000 0.420 191 T N 0.967 115.295 114.554 -0.378 0.000 2.860 191 T HA 0.456 4.806 4.350 0.000 0.000 0.299 191 T C 0.960 175.125 174.700 -0.893 0.000 1.045 191 T CA 1.099 62.788 62.100 -0.685 0.000 1.071 191 T CB 0.736 69.362 68.868 -0.404 0.000 0.985 191 T HN 1.003 nan 8.240 nan 0.000 0.537 192 G N 0.039 107.788 108.800 -1.752 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 -0.722 0.000 0.991 192 G CA -0.022 44.478 45.100 -1.000 0.000 0.629 192 G HN 0.919 nan 8.290 nan 0.000 0.517 193 V N -0.980 118.409 119.914 -0.875 0.000 2.752 193 V HA 0.473 4.593 4.120 0.000 0.000 0.302 193 V C -0.318 175.732 176.094 -0.073 0.000 1.133 193 V CA -0.897 61.265 62.300 -0.231 0.000 0.919 193 V CB 1.505 33.264 31.823 -0.107 0.000 1.026 193 V HN 0.329 nan 8.190 nan 0.000 0.429 194 W N 3.160 124.664 121.300 0.340 0.000 1.435 194 W HA 0.397 5.057 4.660 0.000 0.000 0.471 194 W C 0.667 177.288 176.519 0.170 0.000 0.590 194 W CA 0.081 57.616 57.345 0.317 0.000 2.419 194 W CB 0.209 29.864 29.460 0.326 0.000 1.251 194 W HN 0.568 nan 8.180 nan 0.000 0.338 195 Q N 2.225 122.175 119.800 0.249 0.000 2.342 195 Q HA 0.645 4.985 4.340 0.000 0.000 0.267 195 Q C -0.364 175.702 176.000 0.111 0.000 1.038 195 Q CA -0.818 55.079 55.803 0.158 0.000 0.832 195 Q CB 1.762 30.557 28.738 0.096 0.000 1.323 195 Q HN 0.416 nan 8.270 nan 0.000 0.448 196 I N -0.822 119.804 120.570 0.093 0.000 2.934 196 I HA 0.537 4.707 4.170 0.000 0.000 0.306 196 I C -0.948 175.200 176.117 0.052 0.000 1.110 196 I CA -1.291 60.049 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 3.312 123.137 119.800 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 0.758 nan 8.270 nan 0.000 0.405 198 M N 4.242 123.849 119.600 0.011 0.000 2.134 198 M HA 0.329 4.809 4.480 0.000 0.000 0.310 198 M C -0.378 175.896 176.300 -0.043 0.000 0.966 198 M CA -0.163 55.130 55.300 -0.011 0.000 0.922 198 M CB 1.059 33.621 32.600 -0.064 0.000 1.537 198 M HN 0.671 nan 8.290 nan 0.000 0.424 199 K N 2.859 123.211 120.400 -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 0.513 56.678 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 -0.222 108.526 108.800 -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 -1.883 172.931 174.900 -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 1.119 120.896 119.914 -0.228 0.000 2.483 201 V HA 0.764 4.884 4.120 0.000 0.000 0.297 201 V C 0.197 176.120 176.094 -0.284 0.000 1.027 201 V CA -0.388 61.663 62.300 -0.416 0.000 0.855 201 V CB 1.529 32.954 31.823 -0.662 0.000 0.995 201 V HN 1.352 nan 8.190 nan 0.000 0.424 202 S N 3.836 119.360 115.700 -0.293 0.000 2.503 202 S HA 0.837 5.307 4.470 0.000 0.000 0.301 202 S C -0.898 173.591 174.600 -0.185 0.000 1.087 202 S CA -0.785 57.308 58.200 -0.179 0.000 1.042 202 S CB 2.006 65.140 63.200 -0.109 0.000 1.043 202 S HN 0.390 nan 8.310 nan 0.000 0.489 203 V N 3.329 123.174 119.914 -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 62.827 62.300 -0.082 0.000 0.840 203 V CB 0.313 32.096 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 45.590 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 0.004 4.474 4.470 0.000 0.000 0.274 206 S C -0.482 174.103 174.600 -0.026 0.000 0.714 206 S CA -0.798 57.392 58.200 -0.016 0.000 0.863 206 S CB -0.759 62.435 63.200 -0.010 0.000 1.258 206 S HN 0.283 nan 8.310 nan 0.000 0.412 207 T N 4.040 118.578 114.554 -0.027 0.000 4.647 207 T HA 0.172 4.522 4.350 0.000 0.000 0.224 207 T C 1.219 175.904 174.700 -0.024 0.000 0.928 207 T CA 0.018 62.096 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 0.754 nan 8.240 nan 0.000 1.045 208 L N -0.343 120.868 121.223 -0.020 0.000 2.660 208 L HA 0.499 4.839 4.340 0.000 0.000 0.238 208 L C 0.030 176.909 176.870 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 41.223 42.059 0.000 0.000 1.122 208 L HN 0.262 nan 8.230 nan 0.000 0.435 209 L N -1.435 119.793 121.223 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 -1.112 53.766 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 1.664 120.346 118.600 0.136 0.000 4.165 210 c HA -0.157 4.413 4.570 0.000 0.000 0.299 210 c C 0.697 174.807 174.090 0.032 0.000 1.445 210 c CA -0.087 56.309 56.329 0.112 0.000 2.029 210 c CB -2.324 40.204 42.510 0.030 0.000 1.288 210 c HN 0.849 nan 8.230 nan 0.000 0.752 211 E N 1.078 121.297 120.200 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 0.588 56.992 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 0.154 120.551 120.400 -0.006 0.000 3.028 212 D HA -0.147 4.493 4.640 0.000 0.000 0.207 212 D C 0.477 176.776 176.300 -0.002 0.000 1.100 212 D CA 1.697 55.695 54.000 -0.004 0.000 0.995 212 D CB -1.587 39.218 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 0.209 175.135 174.900 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 -1.081 117.552 118.600 0.055 0.000 3.253 214 c HA 0.826 5.396 4.570 0.000 0.000 0.362 214 c C -0.727 173.432 174.090 0.115 0.000 1.487 214 c CA -1.199 55.204 56.329 0.123 0.000 1.179 214 c CB 0.625 43.281 42.510 0.243 0.000 1.660 214 c HN 1.404 nan 8.230 nan 0.000 0.438 215 L N 1.614 122.941 121.223 0.174 0.000 2.331 215 L HA 0.819 5.159 4.340 0.000 0.000 0.275 215 L C 0.440 177.423 176.870 0.189 0.000 1.022 215 L CA -0.259 54.667 54.840 0.143 0.000 0.812 215 L CB 1.382 43.513 42.059 0.119 0.000 1.257 215 L HN 1.160 nan 8.230 nan 0.000 0.435 216 A N 2.936 125.826 122.820 0.117 0.000 2.375 216 A HA 0.577 4.897 4.320 0.000 0.000 0.291 216 A C -1.175 176.462 177.584 0.090 0.000 1.160 216 A CA -0.432 51.661 52.037 0.094 0.000 0.747 216 A CB 0.953 19.937 19.000 -0.027 0.000 1.170 216 A HN 0.625 nan 8.150 nan 0.000 0.458 217 L N 4.696 125.988 121.223 0.115 0.000 2.260 217 L HA 0.410 4.750 4.340 0.000 0.000 0.289 217 L C -0.705 176.233 176.870 0.114 0.000 1.057 217 L CA -0.156 54.766 54.840 0.136 0.000 0.811 217 L CB 1.103 43.244 42.059 0.138 0.000 1.184 217 L HN 0.433 nan 8.230 nan 0.000 0.429 218 V N 5.259 125.273 119.914 0.168 0.000 2.352 218 V HA 0.118 4.238 4.120 0.000 0.000 0.253 218 V C 0.028 176.220 176.094 0.164 0.000 1.083 218 V CA -0.326 62.068 62.300 0.157 0.000 0.993 218 V CB 0.657 32.607 31.823 0.211 0.000 1.111 218 V HN 0.615 nan 8.190 nan 0.000 0.490 219 D N 3.628 124.072 120.400 0.075 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 -0.049 0.000 1.088 219 D CA -0.117 53.896 54.000 0.022 0.000 0.882 219 D CB 1.760 42.600 40.800 0.067 0.000 1.037 219 D HN 0.608 nan 8.370 nan 0.000 0.520 220 T N -0.256 114.156 114.554 -0.236 0.000 2.962 220 T HA -0.036 4.314 4.350 0.000 0.000 0.270 220 T C 1.723 176.417 174.700 -0.011 0.000 1.088 220 T CA 0.801 62.709 62.100 -0.321 0.000 1.127 220 T CB 0.035 68.248 68.868 -1.093 0.000 0.883 220 T HN 0.298 nan 8.240 nan 0.000 0.493 221 G N 0.733 109.518 108.800 -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 0.520 175.429 174.900 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 0.255 123.100 122.820 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 0.968 20.008 19.000 0.067 0.000 1.112 222 A HN 0.102 nan 8.150 nan 0.000 0.508 223 S N 0.917 116.561 115.700 -0.093 0.000 2.383 223 S HA 0.015 4.485 4.470 0.000 0.000 0.227 223 S C 0.174 174.682 174.600 -0.153 0.000 1.026 223 S CA 1.308 59.376 58.200 -0.219 0.000 0.981 223 S CB -0.320 62.529 63.200 -0.586 0.000 0.818 223 S HN 0.704 nan 8.310 nan 0.000 0.472 224 Y N -0.390 119.950 120.300 0.066 0.000 2.686 224 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 224 Y C 0.132 176.107 175.900 0.125 0.000 1.082 224 Y CA -2.213 55.951 58.100 0.106 0.000 1.158 224 Y CB 0.341 38.818 38.460 0.027 0.000 1.333 224 Y HN -0.090 nan 8.280 nan 0.000 0.519 225 I N 1.825 122.621 120.570 0.376 0.000 2.342 225 I HA 0.322 4.492 4.170 0.000 0.000 0.291 225 I C -0.258 176.045 176.117 0.311 0.000 1.010 225 I CA -0.169 61.289 61.300 0.264 0.000 1.308 225 I CB 0.735 38.875 38.000 0.233 0.000 1.400 225 I HN 0.609 nan 8.210 nan 0.000 0.488 226 S N 4.478 120.343 115.700 0.274 0.000 2.599 226 S HA 0.925 5.395 4.470 0.000 0.000 0.294 226 S C -0.450 174.191 174.600 0.069 0.000 1.094 226 S CA -0.702 57.618 58.200 0.199 0.000 0.931 226 S CB 2.322 65.617 63.200 0.158 0.000 1.093 226 S HN 0.754 nan 8.310 nan 0.000 0.488 227 G N 0.511 109.144 108.800 -0.279 0.000 2.733 227 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 227 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 227 G C -0.365 174.201 174.900 -0.557 0.000 1.373 227 G CA -0.451 44.056 45.100 -0.988 0.000 0.895 227 G HN 1.318 nan 8.290 nan 0.000 0.479 228 S N -0.872 114.477 115.700 -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 -0.279 0.000 1.005 228 S CB 0.918 63.989 63.200 -0.216 0.000 0.909 228 S HN 0.538 nan 8.310 nan 0.000 0.555 229 T N 2.264 116.762 114.554 -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 68.148 68.868 -0.001 0.000 0.862 229 T HN 0.684 nan 8.240 nan 0.000 0.446 230 S N 1.197 116.863 115.700 -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 1.088 59.264 58.200 -0.039 0.000 0.988 230 S CB -0.326 62.858 63.200 -0.026 0.000 0.838 230 S HN 0.453 nan 8.310 nan 0.000 0.462 231 S N 1.651 117.281 115.700 -0.116 0.000 2.355 231 S HA 0.004 4.474 4.470 0.000 0.000 0.222 231 S C 1.784 176.315 174.600 -0.115 0.000 1.031 231 S CA 0.867 59.002 58.200 -0.109 0.000 0.993 231 S CB -0.328 62.689 63.200 -0.305 0.000 0.859 231 S HN 0.321 nan 8.310 nan 0.000 0.453 232 I N 2.127 122.575 120.570 -0.203 0.000 2.315 232 I HA -0.078 4.092 4.170 0.000 0.000 0.248 232 I C 2.386 178.386 176.117 -0.195 0.000 1.117 232 I CA 1.055 62.235 61.300 -0.200 0.000 1.404 232 I CB -1.433 36.450 38.000 -0.195 0.000 1.071 232 I HN 0.289 nan 8.210 nan 0.000 0.419 233 E N 1.170 121.319 120.200 -0.084 0.000 2.058 233 E HA -0.224 4.126 4.350 0.000 0.000 0.194 233 E C 2.156 178.731 176.600 -0.040 0.000 0.997 233 E CA 1.159 57.545 56.400 -0.023 0.000 0.801 233 E CB -0.186 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 0.744 121.127 120.400 -0.028 0.000 2.002 234 K HA -0.105 4.215 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 0.794 57.075 56.287 -0.010 0.000 0.930 234 K CB -0.373 32.135 32.500 0.013 0.000 0.714 234 K HN 0.070 nan 8.250 nan 0.000 0.438 235 L N 0.828 122.032 121.223 -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 1.283 56.097 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 -0.507 118.981 119.600 -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 -0.060 0.000 1.065 236 M CA 1.845 57.017 55.300 -0.213 0.000 1.122 236 M CB -1.209 31.076 32.600 -0.526 0.000 1.365 236 M HN 0.418 nan 8.290 nan 0.000 0.411 237 E N 0.606 120.788 120.200 -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 0.793 123.611 122.820 -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 0.967 53.005 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 -1.804 119.426 121.223 0.012 0.000 2.446 239 L HA 0.180 4.520 4.340 0.000 0.000 0.219 239 L C 1.691 178.595 176.870 0.057 0.000 1.116 239 L CA 0.594 55.461 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 0.570 nan 8.230 nan 0.000 0.457 240 G N 0.568 109.396 108.800 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 -0.281 122.593 122.820 0.088 0.000 2.316 241 A HA 0.724 5.044 4.320 0.000 0.000 0.284 241 A C 0.480 178.175 177.584 0.185 0.000 1.115 241 A CA 0.370 52.490 52.037 0.138 0.000 0.812 241 A CB 0.740 19.835 19.000 0.159 0.000 1.064 241 A HN 0.700 nan 8.150 nan 0.000 0.489 242 K N 1.650 122.140 120.400 0.150 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 0.844 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 3.330 123.643 120.400 -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 -0.401 55.532 56.287 -0.590 0.000 0.915 243 K CB 0.908 33.053 32.500 -0.593 0.000 1.047 243 K HN 0.612 nan 8.250 nan 0.000 0.458 244 R N 2.485 122.721 120.500 -0.441 0.000 3.018 244 R HA 0.299 4.639 4.340 0.000 0.000 0.243 244 R C 1.098 177.197 176.300 -0.335 0.000 1.315 244 R CA -0.882 55.044 56.100 -0.290 0.000 1.039 244 R CB 0.224 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 0.149 121.149 121.223 -0.372 0.000 1.989 245 L HA -0.110 4.230 4.340 0.000 0.000 0.211 245 L C 0.942 177.449 176.870 -0.605 0.000 1.071 245 L CA 1.944 56.425 54.840 -0.597 0.000 0.749 245 L CB 0.029 41.523 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 0.143 4.670 4.527 0.000 0.000 0.308 246 F C 0.340 176.126 175.800 -0.023 0.000 1.093 246 F CA -0.804 57.200 58.000 0.007 0.000 1.244 246 F CB 0.399 39.434 39.000 0.058 0.000 1.052 246 F HN 0.222 nan 8.300 nan 0.000 0.573 247 D N -2.118 118.249 120.400 -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 -0.331 0.000 1.332 247 D CA -0.749 53.098 54.000 -0.254 0.000 0.935 247 D CB 0.910 41.604 40.800 -0.177 0.000 1.440 247 D HN -0.149 nan 8.370 nan 0.000 0.540 248 Y N -0.749 119.423 120.300 -0.213 0.000 2.409 248 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 248 Y C 0.147 176.014 175.900 -0.056 0.000 0.973 248 Y CA -0.758 57.278 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 0.618 120.595 119.914 0.106 0.000 3.126 249 V HA 0.917 5.037 4.120 0.000 0.000 0.314 249 V C -1.248 174.905 176.094 0.100 0.000 1.138 249 V CA -1.007 61.343 62.300 0.083 0.000 1.034 249 V CB 1.809 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 0.404 120.368 119.914 0.083 0.000 3.049 250 V HA 0.479 4.599 4.120 0.000 0.000 0.309 250 V C -0.407 175.720 176.094 0.056 0.000 1.148 250 V CA -0.957 61.390 62.300 0.078 0.000 0.990 250 V CB 2.549 34.428 31.823 0.094 0.000 1.039 250 V HN 1.016 nan 8.190 nan 0.000 0.430 251 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 1.013 177.638 176.600 0.042 0.000 1.037 251 K CA -0.139 56.172 56.287 0.040 0.000 0.995 251 K CB 0.428 32.951 32.500 0.038 0.000 0.938 251 K HN 0.813 nan 8.250 nan 0.000 0.475 252 c N 2.501 121.119 118.600 0.030 0.000 2.385 252 c HA -0.205 4.365 4.570 0.000 0.000 0.275 252 c C 2.344 176.469 174.090 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 0.981 nan 8.230 nan 0.000 0.467 253 N N 2.134 120.885 118.700 0.086 0.000 2.417 253 N HA -0.216 4.524 4.740 0.000 0.000 0.187 253 N C 1.055 176.627 175.510 0.103 0.000 1.027 253 N CA 1.929 55.053 53.050 0.124 0.000 0.891 253 N CB -0.737 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 -1.086 119.159 120.200 0.075 0.000 2.501 254 E HA 0.235 4.585 4.350 0.000 0.000 0.201 254 E C 1.705 178.339 176.600 0.056 0.000 1.016 254 E CA 0.072 56.509 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 0.298 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 45.695 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 1.860 64.978 63.100 0.030 0.000 0.779 256 P CB -0.112 31.638 31.700 0.083 0.000 0.780 257 T N -4.212 110.356 114.554 0.023 0.000 3.081 257 T HA 0.093 4.443 4.350 0.000 0.000 0.255 257 T C 0.751 175.472 174.700 0.034 0.000 1.113 257 T CA -0.023 62.092 62.100 0.025 0.000 1.082 257 T CB -0.841 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 3.379 124.623 121.223 0.036 0.000 2.525 258 L HA 0.262 4.602 4.340 0.000 0.000 0.278 258 L C -1.637 175.297 176.870 0.106 0.000 1.218 258 L CA -1.716 53.178 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 -0.992 176.418 177.300 0.184 0.000 1.250 259 P CA -0.536 62.634 63.100 0.115 0.000 0.793 259 P CB 0.654 32.400 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 0.252 4.892 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 54.489 54.000 0.147 0.000 0.907 260 D CB 0.280 41.129 40.800 0.082 0.000 1.195 260 D HN 0.147 nan 8.370 nan 0.000 0.429 261 I N 1.064 121.696 120.570 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 60.720 61.300 -0.081 0.000 1.098 261 I CB 1.224 39.139 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 -0.452 0.000 1.083 262 S CA -0.433 57.670 58.200 -0.162 0.000 1.025 262 S CB 1.735 64.886 63.200 -0.082 0.000 1.056 262 S HN 0.288 nan 8.310 nan 0.000 0.494 263 F N 1.901 121.880 119.950 0.049 0.000 2.496 263 F HA 0.270 4.797 4.527 0.000 0.000 0.341 263 F C 0.272 176.124 175.800 0.087 0.000 1.134 263 F CA -0.732 57.266 58.000 -0.004 0.000 0.968 263 F CB 0.922 39.903 39.000 -0.031 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 0.069 0.000 3.015 264 H HA 0.439 4.995 4.556 0.000 0.000 0.268 264 H C -1.084 174.307 175.328 0.105 0.000 1.113 264 H CA 0.030 56.121 56.048 0.071 0.000 1.479 264 H CB 0.237 29.996 29.762 -0.005 0.000 1.493 264 H HN 0.600 nan 8.280 nan 0.000 0.486 265 L N 3.520 125.014 121.223 0.451 0.000 2.376 265 L HA 0.279 4.619 4.340 0.000 0.000 0.275 265 L C 1.042 178.135 176.870 0.373 0.000 0.987 265 L CA -0.758 54.288 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 1.982 110.944 108.800 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 0.797 46.029 45.100 0.221 0.000 0.979 266 G HN 1.454 nan 8.290 nan 0.000 0.513 267 G N -1.803 107.197 108.800 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 0.144 175.047 174.900 0.004 0.000 1.008 267 G CA 1.231 46.497 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 -0.388 0.000 1.271 268 K HN 0.036 nan 8.250 nan 0.000 0.430 269 E N 2.675 122.537 120.200 -0.563 0.000 2.115 269 E HA 0.166 4.516 4.350 0.000 0.000 0.282 269 E C -0.860 175.464 176.600 -0.461 0.000 0.987 269 E CA -0.333 55.824 56.400 -0.405 0.000 0.797 269 E CB 0.717 30.237 29.700 -0.300 0.000 1.086 269 E HN 0.411 nan 8.360 nan 0.000 0.397 270 Y N 1.250 121.495 120.300 -0.091 0.000 2.434 270 Y HA 0.196 4.746 4.550 0.000 0.000 0.341 270 Y C 0.537 176.577 175.900 0.233 0.000 0.965 270 Y CA -0.394 57.642 58.100 -0.106 0.000 1.205 270 Y CB 1.221 39.470 38.460 -0.352 0.000 1.121 270 Y HN 0.095 nan 8.280 nan 0.000 0.507 271 T N 5.345 120.103 114.554 0.339 0.000 2.794 271 T HA 0.560 4.910 4.350 0.000 0.000 0.280 271 T C -0.270 174.604 174.700 0.290 0.000 0.987 271 T CA -0.674 61.595 62.100 0.281 0.000 0.993 271 T CB 0.650 69.594 68.868 0.126 0.000 0.939 271 T HN 0.363 nan 8.240 nan 0.000 0.449 272 L N 2.473 123.880 121.223 0.307 0.000 2.334 272 L HA 0.517 4.857 4.340 0.000 0.000 0.276 272 L C 0.647 177.670 176.870 0.254 0.000 1.014 272 L CA -0.810 54.193 54.840 0.272 0.000 0.815 272 L CB 1.933 44.233 42.059 0.402 0.000 1.268 272 L HN 0.589 nan 8.230 nan 0.000 0.428 273 T N -0.364 114.279 114.554 0.149 0.000 2.912 273 T HA 0.090 4.440 4.350 0.000 0.000 0.280 273 T C 1.213 175.880 174.700 -0.055 0.000 0.989 273 T CA -0.140 62.005 62.100 0.074 0.000 0.995 273 T CB 1.686 70.553 68.868 -0.000 0.000 1.077 273 T HN 0.827 nan 8.240 nan 0.000 0.531 274 S N 0.826 116.388 115.700 -0.231 0.000 2.399 274 S HA -0.118 4.352 4.470 0.000 0.000 0.231 274 S C 2.289 176.557 174.600 -0.553 0.000 1.022 274 S CA 0.967 58.723 58.200 -0.739 0.000 0.983 274 S CB -0.707 62.251 63.200 -0.404 0.000 0.803 274 S HN 0.740 nan 8.310 nan 0.000 0.480 275 A N 2.097 124.764 122.820 -0.256 0.000 2.019 275 A HA -0.100 4.220 4.320 0.000 0.000 0.219 275 A C 1.892 179.372 177.584 -0.174 0.000 1.164 275 A CA 1.590 53.523 52.037 -0.173 0.000 0.644 275 A CB -0.644 18.301 19.000 -0.092 0.000 0.805 275 A HN 0.563 nan 8.150 nan 0.000 0.449 276 D N -1.609 118.706 120.400 -0.142 0.000 2.234 276 D HA -0.057 4.583 4.640 0.000 0.000 0.205 276 D C 1.286 177.595 176.300 0.016 0.000 0.962 276 D CA 1.574 55.541 54.000 -0.054 0.000 0.855 276 D CB -0.134 40.678 40.800 0.020 0.000 0.951 276 D HN 0.850 nan 8.370 nan 0.000 0.500 277 Y N -0.734 119.554 120.300 -0.020 0.000 2.500 277 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 277 Y C 0.274 176.153 175.900 -0.034 0.000 1.146 277 Y CA -0.782 57.315 58.100 -0.004 0.000 1.230 277 Y CB -0.062 38.447 38.460 0.083 0.000 1.214 277 Y HN -0.210 nan 8.280 nan 0.000 0.526 278 V N -0.585 119.208 119.914 -0.202 0.000 2.483 278 V HA 0.503 4.623 4.120 0.000 0.000 0.295 278 V C -0.981 175.050 176.094 -0.104 0.000 1.035 278 V CA -1.074 61.188 62.300 -0.063 0.000 0.896 278 V CB 0.978 32.729 31.823 -0.121 0.000 0.986 278 V HN 0.105 nan 8.190 nan 0.000 0.447 279 F N 3.798 123.754 119.950 0.011 0.000 2.566 279 F HA 0.393 4.920 4.527 0.000 0.000 0.349 279 F C 0.956 176.725 175.800 -0.051 0.000 1.245 279 F CA 0.058 58.060 58.000 0.004 0.000 1.169 279 F CB 0.568 39.593 39.000 0.041 0.000 1.470 279 F HN 0.633 nan 8.300 nan 0.000 0.634 280 Q N 2.098 121.892 119.800 -0.010 0.000 2.613 280 Q HA -0.011 4.329 4.340 0.000 0.000 0.228 280 Q C 1.283 177.192 176.000 -0.151 0.000 1.318 280 Q CA 0.305 56.033 55.803 -0.125 0.000 0.907 280 Q CB 0.076 28.709 28.738 -0.174 0.000 1.593 280 Q HN 0.534 nan 8.270 nan 0.000 0.559 281 E N 0.436 120.579 120.200 -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 57.137 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 0.622 nan 8.360 nan 0.000 0.468 282 S N -2.626 112.911 115.700 -0.273 0.000 2.757 282 S HA 0.282 4.752 4.470 0.000 0.000 0.285 282 S C -0.721 173.578 174.600 -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 63.116 63.200 -0.087 0.000 1.212 282 S HN 0.048 nan 8.310 nan 0.000 0.516 283 Y N 0.537 120.846 120.300 0.016 0.000 2.563 283 Y HA 0.505 5.055 4.550 0.000 0.000 0.250 283 Y C 1.314 177.221 175.900 0.012 0.000 1.126 283 Y CA -0.068 58.039 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 0.668 116.436 115.700 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 58.596 58.200 0.077 0.000 1.043 284 S CB 0.676 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 3.135 118.866 115.700 0.051 0.000 2.593 285 S HA 0.195 4.665 4.470 0.000 0.000 0.217 285 S C 0.866 175.484 174.600 0.030 0.000 0.966 285 S CA -0.093 58.131 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 0.622 121.038 120.400 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 0.361 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 1.004 121.415 120.400 0.018 0.000 2.340 287 K HA 0.469 4.789 4.320 0.000 0.000 0.244 287 K C -0.812 175.796 176.600 0.013 0.000 0.973 287 K CA -0.725 55.569 56.287 0.012 0.000 0.828 287 K CB 2.058 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 1.136 122.365 121.223 0.010 0.000 2.325 288 L HA 0.496 4.836 4.340 0.000 0.000 0.278 288 L C -0.775 176.106 176.870 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 43.803 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 1.558 44.089 42.510 0.035 0.000 2.165 289 c HN 0.781 nan 8.230 nan 0.000 0.483 290 T N 4.319 118.933 114.554 0.099 0.000 2.860 290 T HA 0.439 4.789 4.350 0.000 0.000 0.299 290 T C -0.172 174.673 174.700 0.240 0.000 1.045 290 T CA -0.145 62.022 62.100 0.111 0.000 1.071 290 T CB 0.378 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 1.093 122.428 121.223 0.188 0.000 2.334 291 L HA 0.582 4.922 4.340 0.000 0.000 0.276 291 L C 0.906 177.832 176.870 0.093 0.000 1.014 291 L CA -1.253 53.726 54.840 0.232 0.000 0.815 291 L CB 1.388 43.575 42.059 0.213 0.000 1.268 291 L HN 0.760 nan 8.230 nan 0.000 0.428 292 A N 4.340 127.231 122.820 0.119 0.000 2.346 292 A HA 0.417 4.737 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 0.251 52.127 52.037 -0.269 0.000 0.940 292 A CB -0.873 18.256 19.000 0.215 0.000 0.943 292 A HN 0.560 nan 8.150 nan 0.000 0.501 293 I N 0.029 120.622 120.570 0.038 0.000 2.447 293 I HA 0.359 4.529 4.170 0.000 0.000 0.287 293 I C -0.249 176.033 176.117 0.275 0.000 1.023 293 I CA -0.412 61.001 61.300 0.188 0.000 1.083 293 I CB 1.507 39.556 38.000 0.081 0.000 1.245 293 I HN 0.327 nan 8.210 nan 0.000 0.434 294 H N 3.425 122.571 119.070 0.128 0.000 2.824 294 H HA 0.735 5.291 4.556 0.000 0.000 0.345 294 H C -0.561 174.845 175.328 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 32.254 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 -0.706 176.968 177.584 0.149 0.000 1.229 295 A CA -0.367 51.759 52.037 0.148 0.000 0.851 295 A CB 0.359 19.465 19.000 0.176 0.000 1.165 295 A HN 0.497 nan 8.150 nan 0.000 0.513 296 M N 2.977 122.617 119.600 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 -0.417 54.927 55.300 0.074 0.000 0.986 296 M CB 1.861 34.524 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 -0.318 175.995 176.300 0.022 0.000 1.156 297 D CA 0.272 54.275 54.000 0.006 0.000 0.874 297 D CB 0.642 41.447 40.800 0.008 0.000 1.034 297 D HN 0.630 nan 8.370 nan 0.000 0.502 298 I N 5.042 125.623 120.570 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 1.061 39.088 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 -1.272 61.837 63.100 0.016 0.000 0.784 299 P CB -0.075 31.633 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 -0.681 31.022 31.700 0.005 0.000 0.951 301 P HA -0.050 nan 4.420 nan 0.000 0.231 301 P C 0.986 178.289 177.300 0.005 0.000 1.168 301 P CA 1.111 64.211 63.100 -0.000 0.000 0.779 301 P CB -0.109 31.586 31.700 -0.009 0.000 0.844 302 T N -0.392 114.168 114.554 0.011 0.000 2.746 302 T HA 0.002 4.352 4.350 0.000 0.000 0.267 302 T C 1.274 175.995 174.700 0.035 0.000 1.039 302 T CA 1.618 63.732 62.100 0.024 0.000 1.142 302 T CB -0.594 68.295 68.868 0.036 0.000 0.866 302 T HN 0.261 nan 8.240 nan 0.000 0.444 303 G N 0.949 109.767 108.800 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 -2.875 172.039 174.900 0.023 0.000 1.246 303 G CA -1.569 43.550 45.100 0.032 0.000 1.012 303 G HN 0.039 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 0.300 63.408 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 0.354 114.927 114.554 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 -0.136 68.802 68.868 0.117 0.000 1.588 305 T HN 0.111 nan 8.240 nan 0.000 0.493 306 W N 1.929 123.255 121.300 0.043 0.000 2.183 306 W HA 0.708 5.368 4.660 0.000 0.000 0.348 306 W C 0.358 176.890 176.519 0.021 0.000 1.257 306 W CA -0.100 57.272 57.345 0.046 0.000 1.324 306 W CB 0.901 30.394 29.460 0.055 0.000 1.144 306 W HN 0.868 nan 8.180 nan 0.000 0.622 307 A N 2.583 125.561 122.820 0.262 0.000 2.335 307 A HA 0.701 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 -0.778 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 1.029 177.888 176.870 -0.019 0.000 1.055 308 L CA -0.317 54.401 54.840 -0.203 0.000 0.863 308 L CB 0.858 42.530 42.059 -0.645 0.000 1.245 308 L HN 0.874 nan 8.230 nan 0.000 0.432 309 G N 0.992 109.842 108.800 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 -1.041 121.913 122.820 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 2.898 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 0.558 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 63.980 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 -0.004 0.000 1.089 312 F CA 0.572 58.554 58.000 -0.029 0.000 1.295 312 F CB -0.205 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 0.079 120.753 120.570 0.173 0.000 2.361 313 I HA -0.276 3.894 4.170 0.000 0.000 0.251 313 I C 2.393 178.477 176.117 -0.055 0.000 1.133 313 I CA 1.038 62.361 61.300 0.039 0.000 1.413 313 I CB -0.520 37.424 38.000 -0.093 0.000 1.073 313 I HN 0.091 nan 8.210 nan 0.000 0.424 314 R N 0.829 121.306 120.500 -0.039 0.000 2.105 314 R HA -0.222 4.118 4.340 0.000 0.000 0.239 314 R C 2.270 178.477 176.300 -0.154 0.000 1.135 314 R CA 1.455 57.510 56.100 -0.075 0.000 0.967 314 R CB -0.175 30.108 30.300 -0.028 0.000 0.861 314 R HN 0.175 nan 8.270 nan 0.000 0.442 315 K N -0.203 120.006 120.400 -0.319 0.000 2.137 315 K HA 0.017 4.337 4.320 0.000 0.000 0.202 315 K C -0.328 175.774 176.600 -0.830 0.000 1.052 315 K CA 0.912 56.806 56.287 -0.656 0.000 0.961 315 K CB 0.391 32.301 32.500 -0.983 0.000 0.741 315 K HN -0.087 nan 8.250 nan 0.000 0.452 316 F N 0.780 120.593 119.950 -0.228 0.000 2.460 316 F HA 0.249 4.776 4.527 0.000 0.000 0.341 316 F C -0.597 175.271 175.800 0.112 0.000 1.130 316 F CA -1.487 56.458 58.000 -0.092 0.000 0.962 316 F CB 0.798 39.598 39.000 -0.334 0.000 1.171 316 F HN -0.151 nan 8.300 nan 0.000 0.436 317 Y N 2.786 123.246 120.300 0.268 0.000 2.810 317 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 317 Y C 0.170 176.255 175.900 0.309 0.000 1.243 317 Y CA 0.548 58.814 58.100 0.278 0.000 1.537 317 Y CB 0.433 39.060 38.460 0.277 0.000 1.265 317 Y HN 0.570 nan 8.280 nan 0.000 0.572 318 T N 7.133 121.615 114.554 -0.119 0.000 2.824 318 T HA 0.241 4.591 4.350 0.000 0.000 0.282 318 T C -1.136 173.269 174.700 -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 69.950 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 -0.681 0.000 2.176 319 E HA 0.453 4.803 4.350 0.000 0.000 0.267 319 E C -1.382 174.628 176.600 -0.984 0.000 0.893 319 E CA -0.734 55.247 56.400 -0.698 0.000 0.761 319 E CB 0.769 29.977 29.700 -0.819 0.000 1.133 319 E HN 0.430 nan 8.360 nan 0.000 0.409 320 F N 3.098 122.512 119.950 -0.893 0.000 2.361 320 F HA 0.208 4.735 4.527 0.000 0.000 0.364 320 F C 0.271 175.623 175.800 -0.747 0.000 1.117 320 F CA -0.843 56.433 58.000 -1.206 0.000 1.071 320 F CB 1.123 38.650 39.000 -2.456 0.000 1.188 320 F HN 0.321 nan 8.300 nan 0.000 0.464 321 D N 3.607 123.933 120.400 -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 53.862 54.000 0.042 0.000 0.865 321 D CB 0.710 41.502 40.800 -0.014 0.000 1.034 321 D HN 0.338 nan 8.370 nan 0.000 0.511 322 R N 2.677 123.360 120.500 0.305 0.000 2.115 322 R HA -0.029 4.311 4.340 0.000 0.000 0.226 322 R C 1.908 178.337 176.300 0.215 0.000 1.100 322 R CA 0.459 56.755 56.100 0.327 0.000 0.980 322 R CB -0.200 30.335 30.300 0.391 0.000 0.875 322 R HN 0.481 nan 8.270 nan 0.000 0.445 323 R N 0.732 121.328 120.500 0.160 0.000 2.115 323 R HA -0.051 4.289 4.340 0.000 0.000 0.230 323 R C 0.383 176.718 176.300 0.060 0.000 1.111 323 R CA 1.567 57.727 56.100 0.099 0.000 0.976 323 R CB 0.044 30.385 30.300 0.068 0.000 0.870 323 R HN 0.269 nan 8.270 nan 0.000 0.445 324 N N 0.141 118.869 118.700 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 0.680 39.127 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 -0.647 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 -0.954 119.642 120.500 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 1.372 31.703 30.300 0.051 0.000 1.228 326 R HN 0.054 nan 8.270 nan 0.000 0.469 327 I N 0.413 120.956 120.570 -0.045 0.000 2.533 327 I HA 0.574 4.744 4.170 0.000 0.000 0.290 327 I C -0.377 175.402 176.117 -0.564 0.000 1.056 327 I CA -0.942 60.109 61.300 -0.416 0.000 1.057 327 I CB 2.546 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 5.281 113.591 108.800 -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 -0.966 0.000 0.947 328 G HN 0.382 nan 8.290 nan 0.000 0.478 329 F N 0.579 120.508 119.950 -0.036 0.000 2.546 329 F HA 0.747 5.274 4.527 0.000 0.000 0.320 329 F C 0.448 176.374 175.800 0.209 0.000 1.076 329 F CA -0.701 57.365 58.000 0.109 0.000 0.928 329 F CB 2.905 41.833 39.000 -0.120 0.000 1.189 329 F HN 0.698 nan 8.300 nan 0.000 0.465 330 A N 2.623 125.662 122.820 0.365 0.000 2.566 330 A HA 0.502 4.822 4.320 0.000 0.000 0.297 330 A C -1.434 176.327 177.584 0.295 0.000 1.059 330 A CA -0.730 51.335 52.037 0.047 0.000 0.691 330 A CB 1.310 19.789 19.000 -0.868 0.000 1.282 330 A HN 0.798 nan 8.150 nan 0.000 0.401 331 L N 2.161 123.553 121.223 0.281 0.000 2.660 331 L HA 0.208 4.548 4.340 0.000 0.000 0.272 331 L C 1.113 178.083 176.870 0.166 0.000 1.194 331 L CA -0.012 54.969 54.840 0.235 0.000 0.945 331 L CB 0.506 42.645 42.059 0.134 0.000 1.212 331 L HN 0.953 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 0.282 4.602 4.320 0.000 0.000 0.243 332 A C 0.265 177.940 177.584 0.152 0.000 1.076 332 A CA 0.014 52.191 52.037 0.233 0.000 0.773 332 A CB 0.427 19.573 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