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_E 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 0.930 116.630 115.700 -0.000 0.000 2.566 4 S HA 0.896 5.366 4.470 0.000 0.000 0.298 4 S C -0.818 173.749 174.600 -0.055 0.000 1.083 4 S CA -0.794 57.391 58.200 -0.024 0.000 0.978 4 S CB 1.555 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 3.137 122.977 119.914 -0.124 0.000 2.417 5 V HA 0.413 4.533 4.120 0.000 0.000 0.291 5 V C -0.339 175.706 176.094 -0.083 0.000 1.024 5 V CA -0.911 61.307 62.300 -0.136 0.000 0.861 5 V CB 1.425 33.050 31.823 -0.329 0.000 0.985 5 V HN 0.833 nan 8.190 nan 0.000 0.436 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 0.221 61.533 61.300 0.020 0.000 1.375 6 I CB 0.933 38.953 38.000 0.034 0.000 1.407 6 I HN 0.413 nan 8.210 nan 0.000 0.516 7 L N 5.762 127.002 121.223 0.029 0.000 2.331 7 L HA 0.492 4.832 4.340 0.000 0.000 0.275 7 L C 0.325 177.141 176.870 -0.089 0.000 1.022 7 L CA -0.589 54.258 54.840 0.011 0.000 0.812 7 L CB 1.810 43.939 42.059 0.117 0.000 1.257 7 L HN 0.479 nan 8.230 nan 0.000 0.435 8 T N 1.184 115.539 114.554 -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 0.938 69.357 68.868 -0.747 0.000 0.951 8 T HN 0.564 nan 8.240 nan 0.000 0.460 9 N N 2.230 120.719 118.700 -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 0.587 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 5.944 126.035 120.300 -0.347 0.000 2.369 10 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 10 Y C 0.533 176.359 175.900 -0.123 0.000 0.961 10 Y CA -0.505 57.529 58.100 -0.111 0.000 1.186 10 Y CB 0.493 39.009 38.460 0.094 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 -0.650 0.000 1.960 11 M HN 0.812 nan 8.290 nan 0.000 0.659 12 D N -1.833 118.473 120.400 -0.156 0.000 3.046 12 D HA -0.165 4.475 4.640 0.000 0.000 0.210 12 D C 1.100 177.445 176.300 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 39.890 40.800 0.174 0.000 1.118 12 D HN 0.838 nan 8.370 nan 0.000 0.416 13 T N -4.344 110.178 114.554 -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 -0.128 61.958 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 0.094 nan 8.240 nan 0.000 0.495 14 Q N 0.500 120.304 119.800 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 0.135 0.000 0.758 14 Q CB 2.040 31.049 28.738 0.452 0.000 1.247 14 Q HN 0.423 nan 8.270 nan 0.000 0.455 15 Y N 2.584 122.846 120.300 -0.062 0.000 2.334 15 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 15 Y C -0.720 175.209 175.900 0.049 0.000 0.960 15 Y CA -0.833 57.154 58.100 -0.189 0.000 1.164 15 Y CB 0.898 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 0.297 120.674 120.300 0.128 0.000 2.553 16 Y HA 0.991 5.541 4.550 0.000 0.000 0.347 16 Y C -0.337 175.684 175.900 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 0.605 109.688 108.800 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 -1.699 173.418 174.900 0.363 0.000 1.334 17 G CA -1.187 44.142 45.100 0.382 0.000 0.978 17 G HN 0.674 nan 8.290 nan 0.000 0.493 18 E N -0.642 119.714 120.200 0.260 0.000 2.191 18 E HA 0.533 4.883 4.350 0.000 0.000 0.274 18 E C -0.516 176.190 176.600 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 -2.058 118.597 120.570 0.142 0.000 2.934 19 I HA 0.766 4.936 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 -1.044 60.321 61.300 0.109 0.000 1.019 19 I CB 2.317 40.345 38.000 0.047 0.000 1.227 19 I HN 0.484 nan 8.210 nan 0.000 0.434 20 G N 4.920 113.769 108.800 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 -1.041 173.904 174.900 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 1.754 122.414 120.570 0.149 0.000 2.465 21 I HA 0.693 4.863 4.170 0.000 0.000 0.291 21 I C 0.698 176.975 176.117 0.267 0.000 1.014 21 I CA -0.343 60.992 61.300 0.059 0.000 1.093 21 I CB 1.807 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 4.130 113.073 108.800 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 3.032 117.692 114.554 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 -0.517 61.652 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 0.319 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 -1.644 61.491 63.100 0.058 0.000 0.791 24 P CB -0.455 31.265 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 63.476 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 1.322 121.196 119.800 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 1.248 30.107 28.738 0.202 0.000 1.253 26 Q HN 0.343 nan 8.270 nan 0.000 0.448 27 T N 2.953 117.329 114.554 -0.298 0.000 2.869 27 T HA 0.481 4.831 4.350 0.000 0.000 0.295 27 T C -0.817 173.488 174.700 -0.658 0.000 0.987 27 T CA 0.181 62.111 62.100 -0.285 0.000 1.109 27 T CB 0.194 68.971 68.868 -0.151 0.000 0.932 27 T HN 0.248 nan 8.240 nan 0.000 0.518 28 F N 1.342 121.288 119.950 -0.007 0.000 2.591 28 F HA 0.426 4.953 4.527 0.000 0.000 0.309 28 F C 0.266 176.050 175.800 -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 2.780 123.263 120.400 0.138 0.000 2.227 29 K HA 0.708 5.028 4.320 0.000 0.000 0.280 29 K C -0.991 175.627 176.600 0.031 0.000 1.041 29 K CA -0.690 55.651 56.287 0.090 0.000 0.905 29 K CB 1.669 34.098 32.500 -0.118 0.000 1.068 29 K HN 0.473 nan 8.250 nan 0.000 0.470 30 V N -0.621 119.290 119.914 -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 -1.156 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 3.007 122.601 119.914 -0.534 0.000 2.509 31 V HA 0.492 4.612 4.120 0.000 0.000 0.284 31 V C -0.499 175.349 176.094 -0.411 0.000 1.047 31 V CA -0.076 61.989 62.300 -0.392 0.000 0.952 31 V CB 1.249 32.664 31.823 -0.681 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.898 122.874 119.950 0.043 0.000 2.391 32 F HA 0.409 4.936 4.527 0.000 0.000 0.359 32 F C 0.227 176.069 175.800 0.069 0.000 1.122 32 F CA -0.620 57.434 58.000 0.090 0.000 1.120 32 F CB 1.034 40.159 39.000 0.208 0.000 1.142 32 F HN 0.432 nan 8.300 nan 0.000 0.483 33 D N 1.888 122.319 120.400 0.051 0.000 2.440 33 D HA 0.144 4.784 4.640 0.000 0.000 0.239 33 D C 0.943 177.218 176.300 -0.041 0.000 1.084 33 D CA -0.435 53.555 54.000 -0.016 0.000 0.843 33 D CB 1.245 42.053 40.800 0.012 0.000 1.097 33 D HN 0.553 nan 8.370 nan 0.000 0.531 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 1.702 176.490 174.700 0.148 0.000 1.143 34 T CA 0.478 62.483 62.100 -0.159 0.000 1.090 34 T CB 0.059 68.503 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 -1.834 113.973 115.700 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 -0.311 57.988 58.200 0.165 0.000 0.875 36 S CB 2.060 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 0.147 115.921 115.700 0.122 0.000 2.733 37 S HA 0.352 4.822 4.470 0.000 0.000 0.247 37 S C -0.375 174.283 174.600 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 0.698 nan 8.310 nan 0.000 0.586 38 N N 0.843 119.615 118.700 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 39.865 38.487 0.144 0.000 1.200 38 N HN -0.114 nan 8.380 nan 0.000 0.511 39 V N 2.189 122.173 119.914 0.117 0.000 2.483 39 V HA 0.609 4.729 4.120 0.000 0.000 0.295 39 V C -0.696 175.499 176.094 0.169 0.000 1.035 39 V CA -0.546 61.778 62.300 0.040 0.000 0.896 39 V CB 0.560 32.380 31.823 -0.005 0.000 0.986 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 W N 4.935 126.191 121.300 -0.075 0.000 3.363 40 W HA 0.801 5.461 4.660 0.000 0.000 0.306 40 W C -1.911 174.485 176.519 -0.204 0.000 1.253 40 W CA -1.098 56.194 57.345 -0.088 0.000 1.195 40 W CB 1.143 30.560 29.460 -0.071 0.000 1.366 40 W HN 0.569 nan 8.180 nan 0.000 0.551 41 V N -1.548 118.406 119.914 0.067 0.000 3.159 41 V HA 0.704 4.824 4.120 0.000 0.000 0.308 41 V C -2.949 173.223 176.094 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 33.018 31.823 -0.938 0.000 1.060 41 V HN 0.316 nan 8.190 nan 0.000 0.437 42 P HA 0.294 nan 4.420 nan 0.000 0.271 42 P C -0.528 176.872 177.300 0.168 0.000 1.218 42 P CA 0.375 63.566 63.100 0.152 0.000 0.780 42 P CB 0.856 32.655 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 0.244 4.714 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 0.392 63.634 63.200 0.069 0.000 1.032 43 S HN 0.432 nan 8.310 nan 0.000 0.510 44 S N 3.507 119.295 115.700 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 0.685 58.941 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 0.324 120.812 120.400 0.147 0.000 2.487 45 K HA 0.176 4.496 4.320 0.000 0.000 0.192 45 K C 0.367 177.056 176.600 0.150 0.000 1.027 45 K CA -0.123 56.260 56.287 0.160 0.000 1.054 45 K CB -0.205 32.448 32.500 0.254 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.320 120.997 118.600 0.129 0.000 2.566 46 c HA 0.156 4.726 4.570 0.000 0.000 0.393 46 c C 1.036 175.230 174.090 0.174 0.000 1.309 46 c CA -0.604 55.800 56.329 0.124 0.000 1.801 46 c CB -0.609 41.941 42.510 0.066 0.000 2.493 46 c HN 0.409 nan 8.230 nan 0.000 0.575 47 S N 5.176 121.017 115.700 0.235 0.000 2.593 47 S HA 0.047 4.517 4.470 0.000 0.000 0.300 47 S C 1.351 176.066 174.600 0.192 0.000 1.267 47 S CA -0.026 58.289 58.200 0.192 0.000 1.065 47 S CB 0.381 63.682 63.200 0.168 0.000 0.807 47 S HN 0.852 nan 8.310 nan 0.000 0.499 48 R N 3.923 124.489 120.500 0.110 0.000 2.357 48 R HA 0.064 4.404 4.340 0.000 0.000 0.202 48 R C 1.313 177.653 176.300 0.068 0.000 1.047 48 R CA 0.151 56.310 56.100 0.098 0.000 1.034 48 R CB -0.759 29.578 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 -0.025 4.315 4.340 0.000 0.000 0.214 49 L C 0.178 176.964 176.870 -0.139 0.000 1.120 49 L CA 0.813 55.596 54.840 -0.096 0.000 0.799 49 L CB -0.748 41.194 42.059 -0.195 0.000 0.925 49 L HN 0.064 nan 8.230 nan 0.000 0.446 50 Y N 0.509 120.838 120.300 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 0.315 38.797 38.460 0.037 0.000 1.136 50 Y HN -0.011 nan 8.280 nan 0.000 0.523 51 T N 1.291 115.963 114.554 0.196 0.000 2.803 51 T HA -0.284 4.066 4.350 0.000 0.000 0.269 51 T C 2.171 177.041 174.700 0.283 0.000 1.052 51 T CA 1.527 63.755 62.100 0.212 0.000 1.136 51 T CB -0.079 68.871 68.868 0.136 0.000 0.864 51 T HN 0.767 nan 8.240 nan 0.000 0.467 52 A N 0.497 123.470 122.820 0.254 0.000 1.978 52 A HA -0.149 4.171 4.320 0.000 0.000 0.220 52 A C 2.649 180.456 177.584 0.371 0.000 1.170 52 A CA 1.474 53.694 52.037 0.304 0.000 0.636 52 A CB -1.286 17.859 19.000 0.243 0.000 0.810 52 A HN 0.643 nan 8.150 nan 0.000 0.448 53 c N -1.567 117.193 118.600 0.267 0.000 2.450 53 c HA 0.006 4.576 4.570 0.000 0.000 0.279 53 c C 2.671 176.886 174.090 0.209 0.000 1.335 53 c CA 0.847 57.307 56.329 0.219 0.000 1.749 53 c CB -1.051 41.565 42.510 0.176 0.000 1.963 53 c HN 0.470 nan 8.230 nan 0.000 0.501 54 V N -0.997 119.048 119.914 0.217 0.000 2.515 54 V HA -0.168 3.952 4.120 0.000 0.000 0.250 54 V C 1.477 177.587 176.094 0.026 0.000 1.058 54 V CA 1.687 64.057 62.300 0.117 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 -1.145 119.166 120.300 0.018 0.000 2.532 55 Y HA 0.317 4.867 4.550 0.000 0.000 0.283 55 Y C 0.700 176.383 175.900 -0.361 0.000 1.181 55 Y CA -0.374 57.643 58.100 -0.137 0.000 1.256 55 Y CB -0.206 38.149 38.460 -0.176 0.000 1.112 55 Y HN 0.403 nan 8.280 nan 0.000 0.521 56 H N -1.943 117.182 119.070 0.092 0.000 2.946 56 H HA 0.379 4.935 4.556 0.000 0.000 0.365 56 H C -0.654 174.706 175.328 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 1.491 122.001 120.400 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 0.110 56.456 56.287 0.099 0.000 0.989 57 K CB -0.022 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 5.550 126.923 121.223 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 0.422 0.000 1.014 58 L CA -1.185 53.854 54.840 0.331 0.000 0.815 58 L CB 1.072 43.238 42.059 0.178 0.000 1.247 58 L HN 0.604 nan 8.230 nan 0.000 0.421 59 F N 3.217 123.408 119.950 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 0.001 58.236 58.000 0.391 0.000 1.202 59 F CB 0.584 39.728 39.000 0.240 0.000 1.113 59 F HN 0.420 nan 8.300 nan 0.000 0.541 60 D N 5.448 125.471 120.400 -0.629 0.000 2.441 60 D HA 0.305 4.945 4.640 0.000 0.000 0.231 60 D C 0.622 176.386 176.300 -0.892 0.000 1.073 60 D CA -0.017 53.662 54.000 -0.534 0.000 0.850 60 D CB 1.779 42.422 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 1.931 179.217 177.584 -0.498 0.000 1.169 61 A CA 1.695 53.253 52.037 -0.798 0.000 0.635 61 A CB -0.313 18.068 19.000 -1.032 0.000 0.810 61 A HN 0.560 nan 8.150 nan 0.000 0.446 62 S N -0.817 114.687 115.700 -0.326 0.000 2.603 62 S HA -0.040 4.430 4.470 0.000 0.000 0.229 62 S C 0.492 175.018 174.600 -0.122 0.000 0.972 62 S CA 1.006 59.104 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 0.471 nan 8.310 nan 0.000 0.536 63 D N 1.002 121.303 120.400 -0.165 0.000 2.431 63 D HA 0.238 4.878 4.640 0.000 0.000 0.213 63 D C -0.209 176.063 176.300 -0.048 0.000 1.130 63 D CA 0.136 54.076 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 0.054 115.738 115.700 -0.026 0.000 2.498 64 S HA 0.258 4.728 4.470 0.000 0.000 0.317 64 S C 1.151 175.848 174.600 0.161 0.000 1.090 64 S CA -0.535 57.728 58.200 0.104 0.000 1.089 64 S CB 1.186 64.525 63.200 0.231 0.000 0.997 64 S HN 0.017 nan 8.310 nan 0.000 0.470 65 S N 3.097 118.880 115.700 0.138 0.000 2.527 65 S HA -0.033 4.437 4.470 0.000 0.000 0.222 65 S C 1.405 176.103 174.600 0.163 0.000 0.985 65 S CA 0.678 58.959 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 -0.262 115.554 115.700 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 0.242 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 3.349 123.764 120.300 0.191 0.000 2.597 67 Y HA 0.353 4.903 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 0.063 58.307 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 6.409 126.468 120.400 -0.568 0.000 2.502 68 K HA 0.114 4.434 4.320 0.000 0.000 0.254 68 K C -0.854 175.273 176.600 -0.790 0.000 0.947 68 K CA -0.668 55.303 56.287 -0.527 0.000 0.834 68 K CB 0.917 33.301 32.500 -0.194 0.000 1.112 68 K HN 0.863 nan 8.250 nan 0.000 0.427 69 H N 3.112 121.730 119.070 -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 1.201 57.035 56.048 -0.357 0.000 1.426 69 H CB 1.011 30.734 29.762 -0.065 0.000 1.424 69 H HN 0.703 nan 8.280 nan 0.000 0.599 70 N N 1.832 120.062 118.700 -0.783 0.000 2.919 70 N HA -0.007 4.733 4.740 0.000 0.000 0.263 70 N C 1.063 176.181 175.510 -0.652 0.000 0.913 70 N CA 0.884 53.617 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 0.839 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 -0.054 174.824 174.900 -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 1.308 115.841 114.554 -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 1.326 70.175 68.868 -0.031 0.000 0.914 72 T HN 0.459 nan 8.240 nan 0.000 0.539 73 E N 3.027 123.248 120.200 0.035 0.000 2.384 73 E HA 0.390 4.740 4.350 0.000 0.000 0.266 73 E C -0.471 176.131 176.600 0.003 0.000 1.012 73 E CA -0.452 55.975 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 0.638 4.978 4.340 0.000 0.000 0.258 74 L C -1.260 175.557 176.870 -0.089 0.000 0.973 74 L CA -0.757 54.051 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 3.752 118.250 114.554 -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 61.645 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 3.498 124.607 121.223 -0.190 0.000 2.319 76 L HA 0.509 4.849 4.340 0.000 0.000 0.281 76 L C 0.235 176.955 176.870 -0.250 0.000 1.005 76 L CA -0.424 54.268 54.840 -0.246 0.000 0.828 76 L CB 1.289 43.203 42.059 -0.243 0.000 1.227 76 L HN 0.457 nan 8.230 nan 0.000 0.415 77 R N 3.595 123.922 120.500 -0.290 0.000 2.246 77 R HA 0.509 4.849 4.340 0.000 0.000 0.332 77 R C -1.055 175.089 176.300 -0.260 0.000 0.974 77 R CA -0.497 55.500 56.100 -0.172 0.000 0.837 77 R CB 1.030 31.276 30.300 -0.090 0.000 1.145 77 R HN 0.378 nan 8.270 nan 0.000 0.467 78 Y N -0.259 120.084 120.300 0.072 0.000 2.565 78 Y HA 0.164 4.714 4.550 0.000 0.000 0.325 78 Y C 1.746 177.685 175.900 0.065 0.000 1.221 78 Y CA -0.506 57.646 58.100 0.087 0.000 1.316 78 Y CB 1.116 39.657 38.460 0.134 0.000 1.404 78 Y HN 0.463 nan 8.280 nan 0.000 0.527 79 S N -0.441 115.400 115.700 0.236 0.000 2.368 79 S HA -0.156 4.314 4.470 0.000 0.000 0.225 79 S C 1.582 176.254 174.600 0.121 0.000 1.030 79 S CA 1.898 60.185 58.200 0.144 0.000 0.999 79 S CB -0.522 62.755 63.200 0.128 0.000 0.844 79 S HN 0.861 nan 8.310 nan 0.000 0.459 80 T N -1.524 113.098 114.554 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 62.409 62.100 0.038 0.000 0.964 80 T CB 0.587 69.435 68.868 -0.032 0.000 1.005 80 T HN 0.433 nan 8.240 nan 0.000 0.532 81 G N -0.285 108.582 108.800 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 -1.536 173.538 174.900 0.289 0.000 1.413 81 G CA -0.699 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 -0.283 114.431 114.554 0.267 0.000 2.893 82 T HA 0.768 5.118 4.350 0.000 0.000 0.291 82 T C -0.234 174.501 174.700 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 1.664 nan 8.240 nan 0.000 0.470 83 V N -0.672 119.158 119.914 -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 -0.383 0.000 1.085 83 V CA -0.705 61.321 62.300 -0.457 0.000 0.945 83 V CB 1.944 33.151 31.823 -1.027 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 -0.036 174.421 174.600 -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 1.712 110.422 108.800 -0.149 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 -0.050 45.001 45.100 -0.081 0.000 0.996 85 G HN 1.203 nan 8.290 nan 0.000 0.496 86 F N -0.784 119.112 119.950 -0.089 0.000 2.626 86 F HA 0.849 5.376 4.527 0.000 0.000 0.311 86 F C -0.733 174.983 175.800 -0.141 0.000 1.088 86 F CA -1.561 56.381 58.000 -0.096 0.000 0.949 86 F CB 1.104 40.063 39.000 -0.068 0.000 1.322 86 F HN 0.450 nan 8.300 nan 0.000 0.461 87 L N 2.114 123.322 121.223 -0.026 0.000 2.395 87 L HA 0.619 4.959 4.340 0.000 0.000 0.269 87 L C -0.059 176.689 176.870 -0.204 0.000 1.133 87 L CA -0.128 54.597 54.840 -0.191 0.000 0.812 87 L CB 1.401 43.383 42.059 -0.130 0.000 1.125 87 L HN 0.831 nan 8.230 nan 0.000 0.452 88 S N 1.062 116.463 115.700 -0.498 0.000 2.579 88 S HA 0.412 4.882 4.470 0.000 0.000 0.272 88 S C -1.345 172.919 174.600 -0.560 0.000 1.141 88 S CA -0.700 57.229 58.200 -0.453 0.000 0.843 88 S CB 2.459 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 1.086 120.739 119.800 -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 -0.462 55.326 55.803 -0.024 0.000 0.808 89 Q CB 1.760 30.461 28.738 -0.062 0.000 1.327 89 Q HN 0.692 nan 8.270 nan 0.000 0.441 90 D N 1.505 122.083 120.400 0.297 0.000 2.764 90 D HA 0.238 4.878 4.640 0.000 0.000 0.293 90 D C -1.148 175.243 176.300 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 42.190 40.800 0.427 0.000 1.288 90 D HN 0.667 nan 8.370 nan 0.000 0.426 91 I N -0.313 120.328 120.570 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 0.190 nan 8.210 nan 0.000 0.523 92 I N 5.256 125.812 120.570 -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 -0.398 60.864 61.300 -0.063 0.000 1.124 92 I CB 2.211 40.135 38.000 -0.128 0.000 1.289 92 I HN 0.642 nan 8.210 nan 0.000 0.441 93 T N 5.950 120.506 114.554 0.004 0.000 2.749 93 T HA 0.494 4.844 4.350 0.000 0.000 0.287 93 T C -0.328 174.395 174.700 0.038 0.000 0.970 93 T CA -0.386 61.729 62.100 0.024 0.000 0.980 93 T CB 1.117 70.006 68.868 0.034 0.000 0.924 93 T HN 0.228 nan 8.240 nan 0.000 0.456 94 V N 2.305 122.244 119.914 0.041 0.000 2.524 94 V HA 0.609 4.729 4.120 0.000 0.000 0.297 94 V C 0.971 177.086 176.094 0.035 0.000 1.035 94 V CA -0.815 61.525 62.300 0.066 0.000 0.867 94 V CB 1.233 33.111 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 1.269 176.176 174.900 0.011 0.000 1.018 95 G CA 1.231 46.333 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 0.471 175.379 174.900 0.015 0.000 1.006 96 G CA 0.247 45.357 45.100 0.017 0.000 0.620 96 G HN 1.207 nan 8.290 nan 0.000 0.511 97 I N 2.060 122.637 120.570 0.013 0.000 2.428 97 I HA 0.442 4.612 4.170 0.000 0.000 0.289 97 I C 0.107 176.229 176.117 0.008 0.000 1.019 97 I CA -0.180 61.124 61.300 0.007 0.000 1.351 97 I CB 1.633 39.632 38.000 -0.001 0.000 1.412 97 I HN 0.013 nan 8.210 nan 0.000 0.513 98 T N 6.096 120.653 114.554 0.006 0.000 2.770 98 T HA 0.538 4.888 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 -0.526 61.579 62.100 0.009 0.000 0.957 98 T CB 1.230 70.108 68.868 0.015 0.000 0.930 98 T HN 0.429 nan 8.240 nan 0.000 0.443 99 V N 0.885 120.800 119.914 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 61.342 62.300 -0.002 0.000 0.954 99 V CB 1.833 33.648 31.823 -0.014 0.000 1.022 99 V HN 0.690 nan 8.190 nan 0.000 0.427 100 T N 3.782 118.345 114.554 0.015 0.000 2.832 100 T HA 0.583 4.933 4.350 0.000 0.000 0.296 100 T C -0.385 174.336 174.700 0.035 0.000 0.968 100 T CA 0.198 62.317 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 2.516 122.355 119.800 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 -0.713 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 -1.168 175.201 176.300 0.116 0.000 1.217 102 M CA -0.192 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 0.491 120.381 119.950 -0.100 0.000 2.664 103 F HA 0.898 5.425 4.527 0.000 0.000 0.317 103 F C -0.022 175.701 175.800 -0.128 0.000 1.108 103 F CA -1.509 56.422 58.000 -0.115 0.000 0.957 103 F CB 0.780 39.667 39.000 -0.188 0.000 1.365 103 F HN 0.504 nan 8.300 nan 0.000 0.475 104 G N 0.330 109.138 108.800 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 -0.604 44.406 45.100 -0.149 0.000 0.850 104 G HN 0.687 nan 8.290 nan 0.000 0.487 105 E N 1.402 121.297 120.200 -0.508 0.000 2.081 105 E HA 0.264 4.614 4.350 0.000 0.000 0.276 105 E C -0.500 175.827 176.600 -0.455 0.000 0.950 105 E CA -0.422 55.692 56.400 -0.477 0.000 0.776 105 E CB 2.000 31.167 29.700 -0.889 0.000 1.094 105 E HN 0.180 nan 8.360 nan 0.000 0.402 106 V N 3.408 123.196 119.914 -0.210 0.000 2.461 106 V HA 0.044 4.164 4.120 0.000 0.000 0.275 106 V C 1.245 177.220 176.094 -0.200 0.000 1.047 106 V CA 0.277 62.413 62.300 -0.272 0.000 0.955 106 V CB 1.175 32.752 31.823 -0.410 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 -0.187 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 69.016 68.868 0.074 0.000 1.053 107 T HN 0.638 nan 8.240 nan 0.000 0.533 108 E N 1.144 121.028 120.200 -0.528 0.000 2.283 108 E HA 0.502 4.852 4.350 0.000 0.000 0.258 108 E C -1.560 174.540 176.600 -0.834 0.000 0.893 108 E CA -0.263 55.549 56.400 -0.979 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 -0.967 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 33.726 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 0.280 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 4.376 127.320 122.820 0.206 0.000 1.927 111 A HA -0.156 4.164 4.320 0.000 0.000 0.220 111 A C 1.057 178.678 177.584 0.062 0.000 1.185 111 A CA 1.503 53.615 52.037 0.125 0.000 0.639 111 A CB -0.765 18.278 19.000 0.071 0.000 0.820 111 A HN 0.508 nan 8.150 nan 0.000 0.451 112 L N -0.060 121.188 121.223 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 -1.299 53.517 54.840 -0.040 0.000 0.814 112 L CB 1.877 43.913 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 -0.384 119.520 119.950 -0.077 0.000 2.408 114 F HA -0.030 4.497 4.527 0.000 0.000 0.300 114 F C 2.388 178.149 175.800 -0.065 0.000 1.090 114 F CA 0.784 58.713 58.000 -0.120 0.000 1.427 114 F CB -0.653 38.274 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 1.724 177.960 176.300 -0.108 0.000 1.073 115 M CA 1.304 56.580 55.300 -0.040 0.000 1.111 115 M CB -0.832 31.690 32.600 -0.130 0.000 1.401 115 M HN 0.208 nan 8.290 nan 0.000 0.448 116 L N -0.613 120.535 121.223 -0.124 0.000 2.592 116 L HA 0.203 4.544 4.340 0.000 0.000 0.227 116 L C 0.789 177.551 176.870 -0.180 0.000 1.127 116 L CA -0.538 54.223 54.840 -0.132 0.000 0.884 116 L CB -0.369 41.616 42.059 -0.123 0.000 1.065 116 L HN 0.014 nan 8.230 nan 0.000 0.457 117 A N -0.001 122.667 122.820 -0.254 0.000 2.320 117 A HA 0.207 4.527 4.320 0.000 0.000 0.287 117 A C 1.073 178.395 177.584 -0.437 0.000 1.181 117 A CA -0.371 51.340 52.037 -0.543 0.000 0.831 117 A CB 0.637 19.061 19.000 -0.961 0.000 1.102 117 A HN 0.115 nan 8.150 nan 0.000 0.513 118 E N 1.679 121.549 120.200 -0.551 0.000 2.112 118 E HA -0.023 4.327 4.350 0.000 0.000 0.190 118 E C 0.250 176.547 176.600 -0.505 0.000 0.979 118 E CA 0.699 56.758 56.400 -0.569 0.000 0.814 118 E CB -0.086 29.158 29.700 -0.759 0.000 0.762 118 E HN 0.766 nan 8.360 nan 0.000 0.460 119 F N 0.305 119.987 119.950 -0.446 0.000 2.403 119 F HA 0.224 4.751 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 -0.623 57.119 58.000 -0.430 0.000 1.206 119 F CB 0.378 39.165 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 0.053 0.000 2.338 120 D HA 0.230 4.870 4.640 0.000 0.000 0.224 120 D C 0.909 177.065 176.300 -0.239 0.000 0.967 120 D CA 1.074 55.070 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 -0.254 108.355 108.800 -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 -1.535 172.803 174.900 -0.937 0.000 1.283 121 G CA -0.313 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 -0.573 118.559 119.914 -1.304 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 2.010 33.495 31.823 -0.563 0.000 1.014 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 V N 2.797 122.397 119.914 -0.522 0.000 2.326 123 V HA 0.564 4.684 4.120 0.000 0.000 0.281 123 V C 0.798 176.792 176.094 -0.166 0.000 1.015 123 V CA -0.377 61.700 62.300 -0.372 0.000 0.823 123 V CB 1.492 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 0.337 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 0.514 175.424 174.900 0.018 0.000 1.288 124 G CA -0.301 44.820 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 1.334 177.716 176.300 0.137 0.000 1.075 125 M CA -0.566 54.672 55.300 -0.103 0.000 0.989 125 M CB 0.338 32.730 32.600 -0.347 0.000 1.447 125 M HN 0.540 nan 8.290 nan 0.000 0.511 126 G N 0.107 109.028 108.800 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 -0.594 174.355 174.900 0.083 0.000 1.307 126 G CA -0.482 44.786 45.100 0.280 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 0.302 4.829 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 -0.558 57.420 58.000 -0.036 0.000 1.157 127 F CB 1.189 40.090 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 -0.221 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 1.229 62.600 61.300 0.119 0.000 1.451 128 I CB -0.090 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 0.454 120.706 120.200 0.088 0.000 2.265 129 E HA -0.219 4.131 4.350 0.000 0.000 0.196 129 E C 1.584 178.198 176.600 0.024 0.000 0.996 129 E CA 0.894 57.309 56.400 0.025 0.000 0.832 129 E CB 0.005 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 -0.725 119.109 119.800 0.057 0.000 2.247 130 Q HA 0.319 4.659 4.340 0.000 0.000 0.211 130 Q C -0.195 175.830 176.000 0.040 0.000 0.861 130 Q CA 0.062 55.891 55.803 0.044 0.000 0.949 130 Q CB 0.797 29.576 28.738 0.068 0.000 1.115 130 Q HN 0.147 nan 8.270 nan 0.000 0.507 131 A N 1.572 124.421 122.820 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 1.910 122.480 120.570 -0.001 0.000 2.529 132 I HA 0.285 4.455 4.170 0.000 0.000 0.284 132 I C 1.542 177.651 176.117 -0.014 0.000 1.082 132 I CA 1.473 62.761 61.300 -0.019 0.000 1.406 132 I CB -0.016 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 6.138 114.927 108.800 -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 0.668 175.562 174.900 -0.010 0.000 0.986 133 G CA 0.124 45.214 45.100 -0.017 0.000 0.683 133 G HN 0.630 nan 8.290 nan 0.000 0.527 134 R N -2.653 117.846 120.500 -0.002 0.000 3.322 134 R HA -0.164 4.176 4.340 0.000 0.000 0.253 134 R C 0.470 176.774 176.300 0.007 0.000 0.987 134 R CA 1.048 57.151 56.100 0.005 0.000 0.666 134 R CB -2.640 27.661 30.300 0.001 0.000 1.072 134 R HN 0.872 nan 8.270 nan 0.000 0.447 135 V N 1.227 121.148 119.914 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 -0.314 61.993 62.300 0.011 0.000 0.938 135 V CB 1.896 33.725 31.823 0.009 0.000 0.986 135 V HN 0.290 nan 8.190 nan 0.000 0.467 136 T N 8.502 123.070 114.554 0.024 0.000 2.871 136 T HA 0.119 4.469 4.350 0.000 0.000 0.296 136 T C -2.277 172.449 174.700 0.043 0.000 0.998 136 T CA -0.259 61.861 62.100 0.033 0.000 1.162 136 T CB 0.404 69.286 68.868 0.023 0.000 0.947 136 T HN 0.480 nan 8.240 nan 0.000 0.536 137 P HA 0.219 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 -0.475 62.666 63.100 0.068 0.000 0.780 137 P CB 0.566 32.318 31.700 0.088 0.000 0.901 138 I N 1.664 122.269 120.570 0.058 0.000 2.335 138 I HA -0.268 3.902 4.170 0.000 0.000 0.251 138 I C 1.635 177.786 176.117 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 1.110 121.029 119.950 -0.052 0.000 2.367 139 F HA -0.194 4.333 4.527 0.000 0.000 0.298 139 F C 2.079 177.880 175.800 0.001 0.000 1.094 139 F CA 1.255 59.223 58.000 -0.053 0.000 1.409 139 F CB -0.078 38.856 39.000 -0.110 0.000 1.064 139 F HN 0.120 nan 8.300 nan 0.000 0.528 140 D N 0.025 120.444 120.400 0.033 0.000 2.144 140 D HA -0.167 4.473 4.640 0.000 0.000 0.200 140 D C 1.692 177.942 176.300 -0.083 0.000 0.978 140 D CA 1.198 55.189 54.000 -0.015 0.000 0.833 140 D CB -0.494 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 0.265 118.926 118.700 -0.065 0.000 2.188 141 N HA -0.053 4.687 4.740 0.000 0.000 0.184 141 N C 2.017 177.460 175.510 -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 0.914 121.371 120.570 -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 0.940 62.102 61.300 -0.230 0.000 1.385 142 I CB -0.196 37.620 38.000 -0.305 0.000 1.064 142 I HN 0.144 nan 8.210 nan 0.000 0.414 143 I N 0.358 120.697 120.570 -0.386 0.000 2.286 143 I HA -0.274 3.896 4.170 0.000 0.000 0.248 143 I C 2.484 178.523 176.117 -0.131 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 0.118 115.755 115.700 -0.105 0.000 2.469 144 S HA -0.204 4.266 4.470 0.000 0.000 0.238 144 S C 1.808 176.379 174.600 -0.048 0.000 0.998 144 S CA 1.032 59.198 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 0.066 119.828 119.800 -0.063 0.000 2.311 145 Q HA 0.122 4.462 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 0.405 56.181 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 0.585 nan 8.270 nan 0.000 0.471 146 G N 1.304 110.078 108.800 -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 -3.303 116.594 119.914 -0.027 0.000 3.455 147 V HA 0.517 4.637 4.120 0.000 0.000 0.250 147 V C 1.498 177.590 176.094 -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 1.240 122.458 121.223 -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 0.024 0.000 0.836 148 L CB 0.556 42.634 42.059 0.033 0.000 1.105 148 L HN 0.089 nan 8.230 nan 0.000 0.477 149 K N 0.923 121.354 120.400 0.051 0.000 2.365 149 K HA 0.109 4.429 4.320 0.000 0.000 0.197 149 K C -0.337 176.298 176.600 0.058 0.000 1.042 149 K CA 0.782 57.098 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 -1.446 175.254 176.600 0.166 0.000 0.930 150 E CA -0.486 55.973 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 1.782 122.288 120.400 0.177 0.000 2.934 151 D HA 0.134 4.774 4.640 0.000 0.000 0.237 151 D C -0.724 175.798 176.300 0.369 0.000 1.158 151 D CA 0.402 54.583 54.000 0.300 0.000 0.971 151 D CB 0.147 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 -1.430 118.692 119.914 0.348 0.000 3.087 152 V HA 0.832 4.952 4.120 0.000 0.000 0.306 152 V C -1.163 175.024 176.094 0.155 0.000 1.187 152 V CA -1.211 61.168 62.300 0.131 0.000 0.999 152 V CB 1.812 33.634 31.823 -0.001 0.000 1.049 152 V HN 0.016 nan 8.190 nan 0.000 0.431 153 F N 0.510 120.368 119.950 -0.154 0.000 2.588 153 F HA 0.964 5.491 4.527 0.000 0.000 0.314 153 F C -0.353 175.409 175.800 -0.063 0.000 1.069 153 F CA -0.881 57.016 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 -1.602 172.903 174.600 -0.159 0.000 1.101 154 S CA -0.513 57.675 58.200 -0.021 0.000 0.950 154 S CB 1.399 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 2.343 122.063 119.950 -0.385 0.000 2.458 155 F HA 0.501 5.028 4.527 0.000 0.000 0.336 155 F C -0.494 174.970 175.800 -0.561 0.000 1.114 155 F CA -0.755 56.992 58.000 -0.422 0.000 0.987 155 F CB 1.213 39.930 39.000 -0.471 0.000 1.130 155 F HN 0.604 nan 8.300 nan 0.000 0.458 156 Y N 4.538 124.677 120.300 -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 -1.583 56.471 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 6.418 126.282 120.300 -0.728 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 1.275 39.188 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 -0.415 175.102 175.510 0.012 0.000 1.264 158 N CA -0.680 52.218 53.050 -0.253 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 0.800 121.316 120.500 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 0.359 30.669 30.300 0.017 0.000 1.038 159 R HN 0.608 nan 8.270 nan 0.000 0.500 160 D N 0.861 121.269 120.400 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 2.042 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 -1.505 114.200 115.700 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 3.972 62.181 58.200 0.015 0.000 3.953 161 S CB -1.380 61.836 63.200 0.028 0.000 0.301 161 S HN 1.411 nan 8.310 nan 0.000 1.237 162 E N -3.456 116.753 120.200 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 2.772 59.181 56.400 0.015 0.000 2.522 162 E CB -2.787 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 0.955 109.785 108.800 0.051 0.000 2.422 166 G HA2 0.446 4.406 3.960 0.000 0.000 0.218 166 G HA3 0.446 4.406 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 0.895 46.012 45.100 0.029 0.000 0.775 166 G HN 1.451 nan 8.290 nan 0.000 0.545 167 G N -2.046 106.828 108.800 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 -0.095 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 -0.533 119.393 119.800 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 2.088 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 2.922 123.329 120.570 -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 59.879 61.300 -0.518 0.000 1.144 169 I CB 2.085 39.526 38.000 -0.932 0.000 1.314 169 I HN 0.352 nan 8.210 nan 0.000 0.445 170 V N 6.727 126.555 119.914 -0.143 0.000 2.409 170 V HA 0.343 4.463 4.120 0.000 0.000 0.291 170 V C -0.368 175.747 176.094 0.034 0.000 1.020 170 V CA -0.683 61.615 62.300 -0.004 0.000 0.848 170 V CB 1.712 33.604 31.823 0.114 0.000 0.990 170 V HN 0.338 nan 8.190 nan 0.000 0.430 171 L N 4.376 125.631 121.223 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 56.002 54.840 0.177 0.000 0.807 171 L CB 0.415 42.564 42.059 0.150 0.000 1.192 171 L HN 0.963 nan 8.230 nan 0.000 0.425 172 G N 2.036 110.997 108.800 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 -1.496 107.390 108.800 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 1.230 nan 8.290 nan 0.000 0.487 174 S N -0.394 115.437 115.700 0.217 0.000 2.595 174 S HA 0.619 5.089 4.470 0.000 0.000 0.281 174 S C -1.967 172.836 174.600 0.339 0.000 1.117 174 S CA -0.498 57.929 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 1.519 122.137 120.400 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 0.015 nan 8.370 nan 0.000 0.517 176 P HA -0.165 nan 4.420 nan 0.000 0.220 176 P C 1.096 177.957 177.300 -0.730 0.000 1.144 176 P CA 0.878 63.517 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 -1.194 118.290 119.800 -0.527 0.000 2.291 177 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 177 Q C 0.917 176.474 176.000 -0.738 0.000 0.970 177 Q CA 1.539 56.987 55.803 -0.591 0.000 0.876 177 Q CB -0.567 27.803 28.738 -0.613 0.000 0.935 177 Q HN 0.432 nan 8.270 nan 0.000 0.455 178 H N -1.683 117.131 119.070 -0.427 0.000 2.528 178 H HA 0.229 4.785 4.556 0.000 0.000 0.282 178 H C -1.173 174.009 175.328 -0.243 0.000 1.097 178 H CA -0.248 55.546 56.048 -0.424 0.000 1.121 178 H CB 0.392 29.756 29.762 -0.663 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 -0.337 0.000 2.609 179 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 179 Y C -1.474 174.270 175.900 -0.261 0.000 1.129 179 Y CA -1.494 56.428 58.100 -0.298 0.000 1.040 179 Y CB 1.359 39.503 38.460 -0.527 0.000 1.310 179 Y HN 0.074 nan 8.280 nan 0.000 0.460 180 E N 1.055 121.247 120.200 -0.014 0.000 2.433 180 E HA 0.718 5.068 4.350 0.000 0.000 0.273 180 E C -0.057 176.548 176.600 0.009 0.000 0.950 180 E CA -1.125 55.227 56.400 -0.079 0.000 0.796 180 E CB 2.270 31.923 29.700 -0.079 0.000 1.330 180 E HN 1.529 nan 8.360 nan 0.000 0.455 181 G N 1.057 109.846 108.800 -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 -0.849 174.036 174.900 -0.025 0.000 1.352 181 G CA -0.043 45.058 45.100 0.002 0.000 0.879 181 G HN 0.944 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 -0.485 174.812 175.510 -0.354 0.000 1.232 182 N CA -1.031 51.923 53.050 -0.161 0.000 0.852 182 N CB 0.728 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 -0.748 119.028 119.950 -0.290 0.000 2.410 183 F HA 0.256 4.783 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 0.260 57.973 58.000 -0.479 0.000 1.227 183 F CB 0.632 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 1.036 120.055 119.070 -0.086 0.000 2.906 184 H HA 0.317 4.873 4.556 0.000 0.000 0.324 184 H C -1.310 173.943 175.328 -0.125 0.000 0.973 184 H CA -0.652 55.403 56.048 0.011 0.000 1.321 184 H CB 0.740 30.581 29.762 0.133 0.000 1.535 184 H HN 0.373 nan 8.280 nan 0.000 0.518 185 Y N 2.332 122.708 120.300 0.126 0.000 2.335 185 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 185 Y C -0.137 175.783 175.900 0.033 0.000 1.224 185 Y CA -0.893 57.208 58.100 0.002 0.000 1.241 185 Y CB 0.768 39.196 38.460 -0.054 0.000 1.235 185 Y HN 0.397 nan 8.280 nan 0.000 0.492 186 I N 2.000 122.642 120.570 0.120 0.000 2.466 186 I HA 0.284 4.454 4.170 0.000 0.000 0.289 186 I C -0.807 175.352 176.117 0.069 0.000 1.026 186 I CA -0.877 60.479 61.300 0.094 0.000 1.078 186 I CB 1.438 39.480 38.000 0.069 0.000 1.249 186 I HN 0.520 nan 8.210 nan 0.000 0.429 187 N N 5.008 123.748 118.700 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 52.740 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 2.305 123.553 121.223 0.041 0.000 2.456 188 L HA 0.088 4.428 4.340 0.000 0.000 0.272 188 L C 1.611 178.472 176.870 -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 0.993 121.553 120.570 -0.016 0.000 2.264 189 I HA -0.204 3.966 4.170 0.000 0.000 0.248 189 I C 0.815 176.893 176.117 -0.065 0.000 1.111 189 I CA 1.441 62.725 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 -0.766 119.564 120.400 -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 -0.329 0.000 0.956 190 K CA -0.524 55.659 56.287 -0.174 0.000 0.857 190 K CB 1.210 33.619 32.500 -0.152 0.000 1.431 190 K HN -0.248 nan 8.250 nan 0.000 0.420 191 T N 0.969 115.296 114.554 -0.378 0.000 2.860 191 T HA 0.456 4.806 4.350 0.000 0.000 0.299 191 T C 0.961 175.126 174.700 -0.893 0.000 1.045 191 T CA 1.101 62.790 62.100 -0.685 0.000 1.071 191 T CB 0.734 69.360 68.868 -0.404 0.000 0.985 191 T HN 1.003 nan 8.240 nan 0.000 0.537 192 G N 0.041 107.790 108.800 -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 -0.724 0.000 0.991 192 G CA -0.021 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 -0.876 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 -0.896 61.265 62.300 -0.232 0.000 0.919 193 V CB 1.506 33.265 31.823 -0.107 0.000 1.026 193 V HN 0.329 nan 8.190 nan 0.000 0.429 194 W N 3.156 124.660 121.300 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 0.080 57.615 57.345 0.317 0.000 2.419 194 W CB 0.208 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 2.223 122.173 119.800 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 1.761 30.556 28.738 0.096 0.000 1.323 195 Q HN 0.416 nan 8.270 nan 0.000 0.448 196 I N -0.820 119.806 120.570 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 -1.290 60.049 61.300 0.066 0.000 1.019 196 I CB 2.073 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 3.314 123.140 119.800 0.042 0.000 2.332 197 Q HA 0.402 4.742 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 0.266 56.089 55.803 0.032 0.000 0.885 197 Q CB 1.111 29.862 28.738 0.022 0.000 1.218 197 Q HN 0.758 nan 8.270 nan 0.000 0.405 198 M N 4.239 123.846 119.600 0.011 0.000 2.134 198 M HA 0.330 4.810 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 55.131 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 0.671 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 0.507 177.011 176.600 -0.160 0.000 1.045 199 K CA 0.513 56.678 56.287 -0.203 0.000 0.962 199 K CB 0.171 32.337 32.500 -0.557 0.000 0.759 199 K HN 0.885 nan 8.250 nan 0.000 0.469 200 G N -0.220 108.528 108.800 -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 1.120 120.897 119.914 -0.228 0.000 2.483 201 V HA 0.764 4.884 4.120 0.000 0.000 0.297 201 V C 0.197 176.121 176.094 -0.285 0.000 1.027 201 V CA -0.387 61.663 62.300 -0.416 0.000 0.855 201 V CB 1.527 32.953 31.823 -0.662 0.000 0.995 201 V HN 1.352 nan 8.190 nan 0.000 0.424 202 S N 3.834 119.359 115.700 -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 -0.786 57.307 58.200 -0.179 0.000 1.042 202 S CB 2.007 65.142 63.200 -0.109 0.000 1.043 202 S HN 0.390 nan 8.310 nan 0.000 0.489 203 V N 3.321 123.166 119.914 -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 0.574 62.825 62.300 -0.082 0.000 0.840 203 V CB 0.312 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 5.317 114.108 108.800 -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 0.995 116.690 115.700 -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 0.991 59.185 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 2.181 nan 8.310 nan 0.000 0.479 206 S N 1.401 117.091 115.700 -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 -0.760 62.434 63.200 -0.010 0.000 1.258 206 S HN 0.283 nan 8.310 nan 0.000 0.412 207 T N 4.039 118.577 114.554 -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 0.019 62.097 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 -0.837 41.222 42.059 0.000 0.000 1.122 208 L HN 0.262 nan 8.230 nan 0.000 0.435 209 L N -1.438 119.791 121.223 0.010 0.000 2.393 209 L HA 0.366 4.706 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 44.113 42.059 0.102 0.000 1.369 209 L HN 0.059 nan 8.230 nan 0.000 0.412 210 c N 1.670 120.352 118.600 0.136 0.000 4.165 210 c HA -0.157 4.413 4.570 0.000 0.000 0.299 210 c C 0.697 174.806 174.090 0.032 0.000 1.445 210 c CA -0.090 56.306 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 0.847 nan 8.230 nan 0.000 0.752 211 E N 1.081 121.300 120.200 0.032 0.000 2.383 211 E HA 0.440 4.790 4.350 0.000 0.000 0.264 211 E C 0.867 177.474 176.600 0.011 0.000 1.050 211 E CA 0.587 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 0.157 120.554 120.400 -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 1.696 55.694 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 -0.870 107.926 108.800 -0.007 0.000 2.730 213 G HA2 0.219 4.179 3.960 0.000 0.000 0.686 213 G HA3 0.219 4.179 3.960 0.000 0.000 0.686 213 G C 0.210 175.136 174.900 0.043 0.000 1.343 213 G CA -0.025 45.074 45.100 -0.002 0.000 0.826 213 G HN 1.450 nan 8.290 nan 0.000 0.582 214 c N -1.079 117.554 118.600 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 1.612 122.940 121.223 0.174 0.000 2.331 215 L HA 0.819 5.159 4.340 0.000 0.000 0.275 215 L C 0.438 177.422 176.870 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 2.936 125.826 122.820 0.117 0.000 2.375 216 A HA 0.578 4.898 4.320 0.000 0.000 0.291 216 A C -1.176 176.462 177.584 0.090 0.000 1.160 216 A CA -0.433 51.661 52.037 0.094 0.000 0.747 216 A CB 0.954 19.938 19.000 -0.027 0.000 1.170 216 A HN 0.625 nan 8.150 nan 0.000 0.458 217 L N 4.694 125.985 121.223 0.115 0.000 2.260 217 L HA 0.411 4.751 4.340 0.000 0.000 0.289 217 L C -0.708 176.231 176.870 0.114 0.000 1.057 217 L CA -0.156 54.765 54.840 0.136 0.000 0.811 217 L CB 1.105 43.247 42.059 0.138 0.000 1.184 217 L HN 0.433 nan 8.230 nan 0.000 0.429 218 V N 5.259 125.274 119.914 0.168 0.000 2.352 218 V HA 0.119 4.239 4.120 0.000 0.000 0.253 218 V C 0.026 176.218 176.094 0.164 0.000 1.083 218 V CA -0.328 62.066 62.300 0.157 0.000 0.993 218 V CB 0.661 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 3.627 124.072 120.400 0.074 0.000 2.472 219 D HA 0.193 4.833 4.640 0.000 0.000 0.234 219 D C 1.452 177.722 176.300 -0.049 0.000 1.088 219 D CA -0.116 53.897 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 -0.256 114.157 114.554 -0.236 0.000 2.962 220 T HA -0.037 4.313 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 0.805 62.713 62.100 -0.321 0.000 1.127 220 T CB 0.034 68.246 68.868 -1.093 0.000 0.883 220 T HN 0.298 nan 8.240 nan 0.000 0.493 221 G N 0.732 109.517 108.800 -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 45.151 45.100 0.004 0.000 0.779 221 G HN 0.828 nan 8.290 nan 0.000 0.539 222 A N 0.254 123.099 122.820 0.042 0.000 2.301 222 A HA 0.621 4.941 4.320 0.000 0.000 0.298 222 A C 1.394 178.994 177.584 0.025 0.000 1.185 222 A CA -0.046 52.012 52.037 0.035 0.000 0.830 222 A CB 0.969 20.009 19.000 0.067 0.000 1.112 222 A HN 0.101 nan 8.150 nan 0.000 0.508 223 S N 0.915 116.559 115.700 -0.093 0.000 2.383 223 S HA 0.016 4.486 4.470 0.000 0.000 0.227 223 S C 0.174 174.682 174.600 -0.154 0.000 1.026 223 S CA 1.307 59.375 58.200 -0.219 0.000 0.981 223 S CB -0.319 62.529 63.200 -0.587 0.000 0.818 223 S HN 0.704 nan 8.310 nan 0.000 0.472 224 Y N -0.388 119.952 120.300 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 0.124 0.000 1.082 224 Y CA -2.216 55.948 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 1.826 122.621 120.570 0.376 0.000 2.342 225 I HA 0.321 4.491 4.170 0.000 0.000 0.291 225 I C -0.258 176.046 176.117 0.310 0.000 1.010 225 I CA -0.170 61.288 61.300 0.264 0.000 1.308 225 I CB 0.736 38.876 38.000 0.233 0.000 1.400 225 I HN 0.608 nan 8.210 nan 0.000 0.488 226 S N 4.480 120.345 115.700 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 0.068 0.000 1.094 226 S CA -0.701 57.618 58.200 0.199 0.000 0.931 226 S CB 2.323 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 0.512 109.145 108.800 -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 -0.364 174.202 174.900 -0.557 0.000 1.373 227 G CA -0.450 44.057 45.100 -0.987 0.000 0.895 227 G HN 1.318 nan 8.290 nan 0.000 0.479 228 S N -0.875 114.474 115.700 -0.585 0.000 2.589 228 S HA 0.188 4.658 4.470 0.000 0.000 0.265 228 S C 1.486 175.963 174.600 -0.204 0.000 1.342 228 S CA 0.787 58.819 58.200 -0.278 0.000 1.005 228 S CB 0.917 63.987 63.200 -0.216 0.000 0.909 228 S HN 0.537 nan 8.310 nan 0.000 0.555 229 T N 2.258 116.756 114.554 -0.093 0.000 2.699 229 T HA -0.119 4.231 4.350 0.000 0.000 0.268 229 T C 2.078 176.750 174.700 -0.046 0.000 1.036 229 T CA 2.048 64.126 62.100 -0.036 0.000 1.147 229 T CB -0.718 68.150 68.868 -0.001 0.000 0.862 229 T HN 0.684 nan 8.240 nan 0.000 0.446 230 S N 1.198 116.863 115.700 -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 1.086 59.263 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 1.654 117.284 115.700 -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 0.869 59.003 58.200 -0.109 0.000 0.993 231 S CB -0.329 62.688 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 2.387 178.388 176.117 -0.195 0.000 1.117 232 I CA 1.057 62.236 61.300 -0.200 0.000 1.404 232 I CB -1.435 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 1.171 121.320 120.200 -0.084 0.000 2.058 233 E HA -0.225 4.125 4.350 0.000 0.000 0.194 233 E C 2.156 178.732 176.600 -0.040 0.000 0.997 233 E CA 1.161 57.547 56.400 -0.023 0.000 0.801 233 E CB -0.187 29.528 29.700 0.025 0.000 0.746 233 E HN 0.512 nan 8.360 nan 0.000 0.450 234 K N 0.743 121.126 120.400 -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 57.074 56.287 -0.010 0.000 0.930 234 K CB -0.372 32.136 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 2.333 179.143 176.870 -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 -0.506 118.982 119.600 -0.187 0.000 2.132 236 M HA -0.213 4.267 4.480 0.000 0.000 0.263 236 M C 2.157 178.421 176.300 -0.060 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 0.609 120.791 120.200 -0.030 0.000 2.085 237 E HA -0.185 4.165 4.350 0.000 0.000 0.194 237 E C 1.891 178.496 176.600 0.008 0.000 0.994 237 E CA 1.654 58.060 56.400 0.010 0.000 0.801 237 E CB -0.019 29.689 29.700 0.013 0.000 0.743 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 A N 0.795 123.613 122.820 -0.004 0.000 2.019 238 A HA -0.076 4.244 4.320 0.000 0.000 0.219 238 A C 2.130 179.722 177.584 0.014 0.000 1.164 238 A CA 0.970 53.009 52.037 0.002 0.000 0.644 238 A CB -0.367 18.629 19.000 -0.007 0.000 0.805 238 A HN 0.365 nan 8.150 nan 0.000 0.449 239 L N -1.803 119.427 121.223 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 -0.187 41.900 42.059 0.047 0.000 0.970 239 L HN 0.571 nan 8.230 nan 0.000 0.457 240 G N 0.567 109.395 108.800 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 45.242 45.100 0.054 0.000 0.682 240 G HN 0.481 nan 8.290 nan 0.000 0.522 241 A N -0.281 122.592 122.820 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 0.369 52.489 52.037 0.138 0.000 0.812 241 A CB 0.741 19.836 19.000 0.159 0.000 1.064 241 A HN 0.700 nan 8.150 nan 0.000 0.489 242 K N 1.649 122.140 120.400 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 3.324 123.637 120.400 -0.145 0.000 2.143 243 K HA 0.249 4.569 4.320 0.000 0.000 0.272 243 K C -0.595 175.776 176.600 -0.383 0.000 1.001 243 K CA -0.404 55.529 56.287 -0.589 0.000 0.915 243 K CB 0.911 33.055 32.500 -0.592 0.000 1.047 243 K HN 0.612 nan 8.250 nan 0.000 0.458 244 R N 2.482 122.718 120.500 -0.440 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 0.226 30.405 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 -0.110 4.230 4.340 0.000 0.000 0.211 245 L C 0.940 177.448 176.870 -0.605 0.000 1.071 245 L CA 1.944 56.426 54.840 -0.597 0.000 0.749 245 L CB 0.029 41.524 42.059 -0.940 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.431 246 F N -1.273 118.644 119.950 -0.056 0.000 2.682 246 F HA 0.143 4.670 4.527 0.000 0.000 0.308 246 F C 0.340 176.127 175.800 -0.023 0.000 1.093 246 F CA -0.804 57.200 58.000 0.007 0.000 1.244 246 F CB 0.400 39.435 39.000 0.058 0.000 1.052 246 F HN 0.222 nan 8.300 nan 0.000 0.573 247 D N -2.116 118.251 120.400 -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 -0.748 53.100 54.000 -0.254 0.000 0.935 247 D CB 0.912 41.606 40.800 -0.176 0.000 1.440 247 D HN -0.149 nan 8.370 nan 0.000 0.540 248 Y N -0.749 119.424 120.300 -0.213 0.000 2.425 248 Y HA 0.559 5.109 4.550 0.000 0.000 0.344 248 Y C 0.146 176.012 175.900 -0.056 0.000 0.969 248 Y CA -0.759 57.278 58.100 -0.105 0.000 1.052 248 Y CB 2.312 40.719 38.460 -0.088 0.000 1.215 248 Y HN 0.485 nan 8.280 nan 0.000 0.451 249 V N 0.619 120.597 119.914 0.106 0.000 3.126 249 V HA 0.917 5.037 4.120 0.000 0.000 0.314 249 V C -1.248 174.906 176.094 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 0.405 120.369 119.914 0.083 0.000 3.087 250 V HA 0.479 4.599 4.120 0.000 0.000 0.306 250 V C -0.407 175.720 176.094 0.056 0.000 1.187 250 V CA -0.957 61.390 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 2.356 122.785 120.400 0.049 0.000 2.416 251 K HA 0.131 4.451 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 -0.138 56.172 56.287 0.040 0.000 0.995 251 K CB 0.426 32.949 32.500 0.038 0.000 0.938 251 K HN 0.813 nan 8.250 nan 0.000 0.475 252 c N 2.502 121.120 118.600 0.030 0.000 2.385 252 c HA -0.205 4.365 4.570 0.000 0.000 0.275 252 c C 2.343 176.469 174.090 0.059 0.000 1.207 252 c CA 1.360 57.699 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 2.134 120.886 118.700 0.086 0.000 2.417 253 N HA -0.216 4.524 4.740 0.000 0.000 0.187 253 N C 1.056 176.627 175.510 0.103 0.000 1.027 253 N CA 1.927 55.052 53.050 0.124 0.000 0.891 253 N CB -0.737 37.803 38.487 0.089 0.000 0.956 253 N HN 0.837 nan 8.380 nan 0.000 0.442 254 E N -1.085 119.160 120.200 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 2.942 111.774 108.800 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 0.584 45.693 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 1.859 64.977 63.100 0.030 0.000 0.779 256 P CB -0.111 31.639 31.700 0.083 0.000 0.780 257 T N -4.204 110.364 114.554 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 -0.843 68.043 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 0.261 4.601 4.340 0.000 0.000 0.278 258 L C -1.637 175.296 176.870 0.106 0.000 1.218 258 L CA -1.712 53.181 54.840 0.089 0.000 0.878 258 L CB -0.144 41.990 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 -0.537 62.632 63.100 0.115 0.000 0.793 259 P CB 0.655 32.400 31.700 0.076 0.000 1.011 260 D N 0.244 120.719 120.400 0.125 0.000 2.362 260 D HA 0.251 4.891 4.640 0.000 0.000 0.242 260 D C 0.127 176.487 176.300 0.099 0.000 1.132 260 D CA 0.402 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 1.065 121.698 120.570 0.105 0.000 2.436 261 I HA 0.234 4.404 4.170 0.000 0.000 0.289 261 I C -0.026 176.040 176.117 -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 5.763 121.299 115.700 -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 57.669 58.200 -0.163 0.000 1.025 262 S CB 1.734 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 1.903 121.883 119.950 0.049 0.000 2.496 263 F HA 0.271 4.798 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 -0.003 0.000 0.968 263 F CB 0.920 39.901 39.000 -0.030 0.000 1.205 263 F HN 0.575 nan 8.300 nan 0.000 0.436 264 H N 5.558 124.670 119.070 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 0.028 56.119 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 3.521 125.014 121.223 0.451 0.000 2.376 265 L HA 0.279 4.619 4.340 0.000 0.000 0.275 265 L C 1.042 178.136 176.870 0.373 0.000 0.987 265 L CA -0.759 54.287 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 1.982 110.945 108.800 0.270 0.000 2.395 266 G HA2 -0.095 3.865 3.960 0.000 0.000 0.300 266 G HA3 -0.095 3.865 3.960 0.000 0.000 0.300 266 G C 0.934 175.973 174.900 0.232 0.000 0.998 266 G CA 0.797 46.029 45.100 0.221 0.000 1.046 266 G HN 1.454 nan 8.290 nan 0.000 0.513 267 G N -1.804 107.197 108.800 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 0.145 175.048 174.900 0.004 0.000 1.008 267 G CA 1.232 46.498 45.100 0.277 0.000 0.724 267 G HN 1.280 nan 8.290 nan 0.000 0.514 268 K N 0.014 120.354 120.400 -0.100 0.000 2.464 268 K HA 0.573 4.893 4.320 0.000 0.000 0.253 268 K C -0.750 175.560 176.600 -0.483 0.000 0.933 268 K CA -0.734 55.341 56.287 -0.353 0.000 0.801 268 K CB 1.293 33.560 32.500 -0.388 0.000 1.271 268 K HN 0.036 nan 8.250 nan 0.000 0.430 269 E N 2.672 122.534 120.200 -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 -0.461 0.000 0.987 269 E CA -0.334 55.824 56.400 -0.405 0.000 0.797 269 E CB 0.718 30.238 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 0.196 4.746 4.550 0.000 0.000 0.341 270 Y C 0.538 176.577 175.900 0.232 0.000 0.965 270 Y CA -0.394 57.642 58.100 -0.106 0.000 1.205 270 Y CB 1.224 39.473 38.460 -0.353 0.000 1.121 270 Y HN 0.095 nan 8.280 nan 0.000 0.507 271 T N 5.347 120.105 114.554 0.339 0.000 2.794 271 T HA 0.560 4.910 4.350 0.000 0.000 0.280 271 T C -0.271 174.603 174.700 0.290 0.000 0.987 271 T CA -0.674 61.595 62.100 0.281 0.000 0.993 271 T CB 0.649 69.593 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 0.647 177.669 176.870 0.254 0.000 1.014 272 L CA -0.810 54.193 54.840 0.272 0.000 0.815 272 L CB 1.934 44.234 42.059 0.403 0.000 1.268 272 L HN 0.589 nan 8.230 nan 0.000 0.428 273 T N -0.366 114.277 114.554 0.149 0.000 2.912 273 T HA 0.090 4.440 4.350 0.000 0.000 0.280 273 T C 1.212 175.879 174.700 -0.056 0.000 0.989 273 T CA -0.141 62.003 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 0.823 116.385 115.700 -0.231 0.000 2.399 274 S HA -0.118 4.352 4.470 0.000 0.000 0.231 274 S C 2.288 176.556 174.600 -0.553 0.000 1.022 274 S CA 0.964 58.721 58.200 -0.739 0.000 0.983 274 S CB -0.705 62.253 63.200 -0.404 0.000 0.803 274 S HN 0.740 nan 8.310 nan 0.000 0.480 275 A N 2.093 124.760 122.820 -0.256 0.000 2.019 275 A HA -0.099 4.221 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 1.586 53.519 52.037 -0.173 0.000 0.644 275 A CB -0.641 18.304 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 0.015 0.000 0.962 276 D CA 1.573 55.540 54.000 -0.054 0.000 0.855 276 D CB -0.134 40.679 40.800 0.020 0.000 0.951 276 D HN 0.850 nan 8.370 nan 0.000 0.500 277 Y N -0.736 119.552 120.300 -0.020 0.000 2.500 277 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 277 Y C 0.275 176.154 175.900 -0.035 0.000 1.146 277 Y CA -0.782 57.316 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 -0.582 119.211 119.914 -0.202 0.000 2.483 278 V HA 0.503 4.623 4.120 0.000 0.000 0.295 278 V C -0.982 175.050 176.094 -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 -0.120 0.000 0.986 278 V HN 0.105 nan 8.190 nan 0.000 0.447 279 F N 3.800 123.756 119.950 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 0.057 58.060 58.000 0.004 0.000 1.169 279 F CB 0.570 39.594 39.000 0.041 0.000 1.470 279 F HN 0.632 nan 8.300 nan 0.000 0.634 280 Q N 2.098 121.892 119.800 -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 -0.152 0.000 1.318 280 Q CA 0.304 56.033 55.803 -0.125 0.000 0.907 280 Q CB 0.075 28.709 28.738 -0.174 0.000 1.593 280 Q HN 0.533 nan 8.270 nan 0.000 0.559 281 E N 0.434 120.576 120.200 -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 -0.162 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 0.622 nan 8.360 nan 0.000 0.468 282 S N -2.627 112.909 115.700 -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 -0.032 63.115 63.200 -0.087 0.000 1.212 282 S HN 0.048 nan 8.310 nan 0.000 0.516 283 Y N 0.536 120.845 120.300 0.016 0.000 2.563 283 Y HA 0.505 5.055 4.550 0.000 0.000 0.250 283 Y C 1.313 177.221 175.900 0.012 0.000 1.126 283 Y CA -0.067 58.040 58.100 0.012 0.000 1.231 283 Y CB 0.571 39.036 38.460 0.007 0.000 1.288 283 Y HN 0.695 nan 8.280 nan 0.000 0.537 284 S N 0.669 116.436 115.700 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 58.597 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 3.135 118.865 115.700 0.051 0.000 2.593 285 S HA 0.195 4.665 4.470 0.000 0.000 0.217 285 S C 0.867 175.486 174.600 0.030 0.000 0.966 285 S CA -0.093 58.131 58.200 0.041 0.000 0.914 285 S CB -0.176 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 0.027 176.637 176.600 0.017 0.000 1.022 286 K CA 0.130 56.429 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 1.005 121.416 120.400 0.018 0.000 2.340 287 K HA 0.469 4.789 4.320 0.000 0.000 0.244 287 K C -0.811 175.797 176.600 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 1.138 122.367 121.223 0.010 0.000 2.325 288 L HA 0.496 4.836 4.340 0.000 0.000 0.278 288 L C -0.775 176.106 176.870 0.018 0.000 1.023 288 L CA -0.984 53.865 54.840 0.016 0.000 0.811 288 L CB 1.736 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 1.115 119.734 118.600 0.032 0.000 2.369 289 c HA 0.479 5.049 4.570 0.000 0.000 0.322 289 c C 0.620 174.762 174.090 0.086 0.000 1.258 289 c CA -0.548 55.812 56.329 0.050 0.000 1.487 289 c CB 1.557 44.088 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 -0.171 174.673 174.700 0.240 0.000 1.045 290 T CA -0.144 62.023 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 1.090 122.426 121.223 0.188 0.000 2.334 291 L HA 0.582 4.922 4.340 0.000 0.000 0.276 291 L C 0.904 177.830 176.870 0.093 0.000 1.014 291 L CA -1.253 53.726 54.840 0.232 0.000 0.815 291 L CB 1.390 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 4.333 127.224 122.820 0.119 0.000 2.346 292 A HA 0.417 4.737 4.320 0.000 0.000 0.242 292 A C 0.292 177.803 177.584 -0.122 0.000 1.323 292 A CA 0.249 52.124 52.037 -0.270 0.000 0.940 292 A CB -0.872 18.256 19.000 0.214 0.000 0.943 292 A HN 0.560 nan 8.150 nan 0.000 0.501 293 I N 0.030 120.623 120.570 0.038 0.000 2.447 293 I HA 0.359 4.529 4.170 0.000 0.000 0.287 293 I C -0.247 176.035 176.117 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 39.555 38.000 0.080 0.000 1.245 293 I HN 0.327 nan 8.210 nan 0.000 0.434 294 H N 3.424 122.571 119.070 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 2.323 32.252 29.762 0.279 0.000 1.908 294 H HN 0.606 nan 8.280 nan 0.000 0.601 295 A N 1.549 124.545 122.820 0.292 0.000 2.276 295 A HA 0.509 4.829 4.320 0.000 0.000 0.316 295 A C -0.707 176.966 177.584 0.149 0.000 1.229 295 A CA -0.367 51.759 52.037 0.148 0.000 0.851 295 A CB 0.357 19.463 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 -2.136 174.175 176.300 0.018 0.000 1.012 296 M CA -0.418 54.926 55.300 0.074 0.000 0.986 296 M CB 1.860 34.523 32.600 0.105 0.000 1.740 296 M HN 0.541 nan 8.290 nan 0.000 0.472 297 D N 6.132 126.547 120.400 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 0.273 54.276 54.000 0.006 0.000 0.874 297 D CB 0.639 41.444 40.800 0.008 0.000 1.034 297 D HN 0.629 nan 8.370 nan 0.000 0.502 298 I N 5.041 125.622 120.570 0.018 0.000 2.337 298 I HA 0.143 4.313 4.170 0.000 0.000 0.291 298 I C -1.775 174.356 176.117 0.024 0.000 1.046 298 I CA -1.751 59.569 61.300 0.033 0.000 1.324 298 I CB 1.064 39.091 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 -1.271 61.838 63.100 0.016 0.000 0.784 299 P CB -0.076 31.632 31.700 0.014 0.000 0.923 300 P HA 0.072 nan 4.420 nan 0.000 0.271 300 P C -1.268 176.034 177.300 0.004 0.000 1.233 300 P CA -0.722 62.383 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 1.113 64.213 63.100 -0.000 0.000 0.779 301 P CB -0.109 31.585 31.700 -0.009 0.000 0.844 302 T N -0.395 114.166 114.554 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 1.616 63.730 62.100 0.024 0.000 1.142 302 T CB -0.593 68.297 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 -2.876 172.038 174.900 0.023 0.000 1.246 303 G CA -1.570 43.550 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 0.300 63.408 63.100 0.014 0.000 0.785 304 P CB 1.188 32.888 31.700 0.001 0.000 0.923 305 T N 0.362 114.935 114.554 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 1.930 123.256 121.300 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 0.903 30.396 29.460 0.055 0.000 1.144 306 W HN 0.867 nan 8.180 nan 0.000 0.622 307 A N 2.588 125.565 122.820 0.262 0.000 2.335 307 A HA 0.701 5.021 4.320 0.000 0.000 0.304 307 A C -1.464 176.165 177.584 0.075 0.000 1.118 307 A CA -0.777 51.345 52.037 0.142 0.000 0.757 307 A CB 0.492 19.568 19.000 0.126 0.000 1.188 307 A HN 0.621 nan 8.150 nan 0.000 0.460 308 L N 3.990 125.183 121.223 -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 0.860 42.532 42.059 -0.644 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 45.431 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 2.897 55.092 52.037 0.263 0.000 0.633 310 A CB -1.352 17.778 19.000 0.217 0.000 0.819 310 A HN 0.558 nan 8.150 nan 0.000 0.448 311 T N -1.179 113.537 114.554 0.271 0.000 2.699 311 T HA -0.191 4.159 4.350 0.000 0.000 0.268 311 T C 1.607 176.419 174.700 0.187 0.000 1.036 311 T CA 1.729 63.979 62.100 0.251 0.000 1.147 311 T CB -0.370 68.698 68.868 0.333 0.000 0.862 311 T HN 0.504 nan 8.240 nan 0.000 0.446 312 F N 1.049 121.018 119.950 0.032 0.000 2.179 312 F HA 0.206 4.733 4.527 0.000 0.000 0.292 312 F C 1.970 177.767 175.800 -0.004 0.000 1.089 312 F CA 0.568 58.551 58.000 -0.029 0.000 1.295 312 F CB -0.204 38.693 39.000 -0.171 0.000 1.041 312 F HN 0.023 nan 8.300 nan 0.000 0.487 313 I N 0.081 120.754 120.570 0.173 0.000 2.361 313 I HA -0.276 3.894 4.170 0.000 0.000 0.251 313 I C 2.394 178.478 176.117 -0.055 0.000 1.133 313 I CA 1.041 62.364 61.300 0.039 0.000 1.413 313 I CB -0.521 37.424 38.000 -0.092 0.000 1.073 313 I HN 0.090 nan 8.210 nan 0.000 0.424 314 R N 0.829 121.306 120.500 -0.038 0.000 2.105 314 R HA -0.222 4.118 4.340 0.000 0.000 0.239 314 R C 2.271 178.478 176.300 -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 0.175 nan 8.270 nan 0.000 0.442 315 K N -0.202 120.007 120.400 -0.318 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 0.913 56.807 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 0.779 120.593 119.950 -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 0.113 0.000 1.130 316 F CA -1.488 56.458 58.000 -0.091 0.000 0.962 316 F CB 0.795 39.595 39.000 -0.333 0.000 1.171 316 F HN -0.152 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 0.161 4.711 4.550 0.000 0.000 0.332 317 Y C 0.171 176.256 175.900 0.309 0.000 1.243 317 Y CA 0.549 58.816 58.100 0.278 0.000 1.537 317 Y CB 0.431 39.058 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 -1.136 173.269 174.700 -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 -0.216 0.000 0.960 318 T HN 0.642 nan 8.240 nan 0.000 0.441 319 E N 2.553 122.344 120.200 -0.682 0.000 2.176 319 E HA 0.454 4.804 4.350 0.000 0.000 0.267 319 E C -1.382 174.627 176.600 -0.985 0.000 0.893 319 E CA -0.734 55.247 56.400 -0.698 0.000 0.761 319 E CB 0.769 29.977 29.700 -0.820 0.000 1.133 319 E HN 0.430 nan 8.360 nan 0.000 0.409 320 F N 3.096 122.510 119.950 -0.894 0.000 2.361 320 F HA 0.208 4.735 4.527 0.000 0.000 0.364 320 F C 0.270 175.622 175.800 -0.747 0.000 1.117 320 F CA -0.843 56.433 58.000 -1.206 0.000 1.071 320 F CB 1.125 38.652 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 1.174 177.633 176.300 0.266 0.000 1.097 321 D CA -0.164 53.861 54.000 0.042 0.000 0.865 321 D CB 0.710 41.501 40.800 -0.015 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 1.908 178.336 176.300 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 0.732 121.328 120.500 0.160 0.000 2.115 323 R HA -0.051 4.289 4.340 0.000 0.000 0.230 323 R C 0.383 176.719 176.300 0.060 0.000 1.111 323 R CA 1.567 57.726 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 0.142 118.870 118.700 0.047 0.000 2.200 324 N HA 0.099 4.839 4.740 0.000 0.000 0.224 324 N C -0.940 174.590 175.510 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 39.128 38.487 -0.065 0.000 1.072 324 N HN 0.089 nan 8.380 nan 0.000 0.519 325 N N 1.830 120.587 118.700 0.095 0.000 2.686 325 N HA -0.189 4.551 4.740 0.000 0.000 0.261 325 N C -0.886 174.690 175.510 0.110 0.000 1.001 325 N CA 1.112 54.227 53.050 0.109 0.000 0.764 325 N CB -0.649 37.850 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 1.374 31.704 30.300 0.051 0.000 1.228 326 R HN 0.054 nan 8.270 nan 0.000 0.469 327 I N 0.415 120.958 120.570 -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 -0.941 60.109 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 5.283 113.593 108.800 -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 -1.378 173.091 174.900 -0.718 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 0.578 120.507 119.950 -0.036 0.000 2.546 329 F HA 0.747 5.274 4.527 0.000 0.000 0.320 329 F C 0.448 176.373 175.800 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 -0.121 0.000 1.189 329 F HN 0.698 nan 8.300 nan 0.000 0.465 330 A N 2.626 125.665 122.820 0.365 0.000 2.589 330 A HA 0.503 4.823 4.320 0.000 0.000 0.296 330 A C -1.435 176.326 177.584 0.295 0.000 1.062 330 A CA -0.730 51.336 52.037 0.048 0.000 0.686 330 A CB 1.311 19.791 19.000 -0.867 0.000 1.282 330 A HN 0.798 nan 8.150 nan 0.000 0.404 331 L N 2.159 123.551 121.223 0.281 0.000 2.660 331 L HA 0.209 4.549 4.340 0.000 0.000 0.272 331 L C 1.112 178.082 176.870 0.166 0.000 1.194 331 L CA -0.013 54.968 54.840 0.235 0.000 0.945 331 L CB 0.509 42.649 42.059 0.134 0.000 1.212 331 L HN 0.953 nan 8.230 nan 0.000 0.490 332 A N 6.913 129.818 122.820 0.141 0.000 2.462 332 A HA 0.282 4.602 4.320 0.000 0.000 0.243 332 A C 0.264 177.939 177.584 0.152 0.000 1.076 332 A CA 0.013 52.190 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