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 3pu0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDXXX XXXTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 V N 1.038 120.951 119.914 -0.001 0.000 2.666 3 V HA 0.683 4.804 4.120 0.001 0.000 0.306 3 V C 0.083 176.176 176.094 -0.001 0.000 1.156 3 V CA -0.180 62.119 62.300 -0.002 0.000 1.274 3 V CB 0.527 32.349 31.823 -0.002 0.000 1.536 3 V HN 0.516 nan 8.190 nan 0.000 0.640 4 T N 0.465 115.019 114.554 -0.001 0.000 4.092 4 T HA 0.329 4.680 4.350 0.001 0.000 0.406 4 T C -1.242 173.458 174.700 -0.000 0.000 0.966 4 T CA -0.143 61.956 62.100 -0.001 0.000 1.018 4 T CB 0.599 69.467 68.868 -0.001 0.000 1.258 4 T HN 0.072 nan 8.240 nan 0.000 0.438 5 V N 5.605 125.519 119.914 -0.000 0.000 2.815 5 V HA 0.878 4.998 4.120 0.001 0.000 0.314 5 V C -0.341 175.753 176.094 0.000 0.000 1.064 5 V CA -0.912 61.388 62.300 0.000 0.000 0.952 5 V CB 2.147 33.970 31.823 0.000 0.000 1.020 5 V HN 0.983 nan 8.190 nan 0.000 0.439 6 K N 1.456 121.856 120.400 0.001 0.000 2.525 6 K HA 0.708 5.028 4.320 0.001 0.000 0.254 6 K C -0.927 175.673 176.600 0.001 0.000 0.934 6 K CA -1.096 55.192 56.287 0.001 0.000 0.802 6 K CB 2.179 34.679 32.500 0.001 0.000 1.295 6 K HN 0.398 nan 8.250 nan 0.000 0.433 7 R N 3.110 123.610 120.500 0.001 0.000 2.446 7 R HA 0.043 4.384 4.340 0.001 0.000 0.325 7 R C 0.924 177.224 176.300 0.001 0.000 0.997 7 R CA -0.141 55.959 56.100 0.001 0.000 1.010 7 R CB -0.129 30.172 30.300 0.001 0.000 0.946 7 R HN 0.917 nan 8.270 nan 0.000 0.422 8 I N 2.553 123.124 120.570 0.001 0.000 3.528 8 I HA 0.035 4.205 4.170 0.001 0.000 0.298 8 I C 0.358 176.475 176.117 0.001 0.000 1.281 8 I CA 0.645 61.946 61.300 0.001 0.000 1.269 8 I CB 0.018 38.018 38.000 0.001 0.000 1.013 8 I HN 0.604 nan 8.210 nan 0.000 0.512 9 I N 2.030 122.601 120.570 0.001 0.000 3.445 9 I HA 0.045 4.215 4.170 0.001 0.000 0.288 9 I C 1.171 177.289 176.117 0.001 0.000 1.198 9 I CA 0.950 62.251 61.300 0.001 0.000 1.417 9 I CB 0.236 38.236 38.000 0.001 0.000 1.205 9 I HN 0.453 nan 8.210 nan 0.000 0.448 10 D N -1.542 118.859 120.400 0.001 0.000 2.535 10 D HA 0.067 4.708 4.640 0.001 0.000 0.229 10 D C 0.226 176.526 176.300 0.001 0.000 1.238 10 D CA -0.268 53.733 54.000 0.001 0.000 0.824 10 D CB -0.860 39.940 40.800 0.001 0.000 1.045 10 D HN 0.086 nan 8.370 nan 0.000 0.500 11 N N 1.164 119.864 118.700 0.001 0.000 2.696 11 N HA -0.169 4.571 4.740 0.001 0.000 0.271 11 N C -0.873 174.637 175.510 0.001 0.000 0.997 11 N CA 1.379 54.429 53.050 0.001 0.000 0.801 11 N CB -0.806 37.681 38.487 0.001 0.000 0.913 11 N HN 0.592 nan 8.380 nan 0.000 0.557 12 T N -3.003 111.551 114.554 0.001 0.000 2.932 12 T HA 0.630 4.981 4.350 0.001 0.000 0.289 12 T C 0.569 175.270 174.700 0.000 0.000 1.039 12 T CA -0.961 61.140 62.100 0.000 0.000 1.024 12 T CB 2.170 71.038 68.868 0.001 0.000 1.090 12 T HN 0.019 nan 8.240 nan 0.000 0.496 13 V N 1.800 121.714 119.914 0.000 0.000 2.583 13 V HA 0.512 4.633 4.120 0.001 0.000 0.287 13 V C 0.194 176.288 176.094 0.000 0.000 1.051 13 V CA -0.816 61.484 62.300 0.000 0.000 1.010 13 V CB 0.457 32.280 31.823 0.000 0.000 0.988 13 V HN 0.932 nan 8.190 nan 0.000 0.478 14 I N 3.511 124.081 120.570 0.000 0.000 2.689 14 I HA 0.575 4.746 4.170 0.001 0.000 0.299 14 I C -0.837 175.280 176.117 0.000 0.000 1.059 14 I CA -0.808 60.492 61.300 0.000 0.000 1.055 14 I CB 2.346 40.346 38.000 0.001 0.000 1.243 14 I HN 0.430 nan 8.210 nan 0.000 0.425 15 V N 7.029 126.943 119.914 -0.000 0.000 2.266 15 V HA 0.295 4.415 4.120 0.001 0.000 0.266 15 V C -2.269 173.824 176.094 -0.001 0.000 1.036 15 V CA -1.443 60.856 62.300 -0.000 0.000 0.828 15 V CB 0.274 32.097 31.823 -0.001 0.000 1.081 15 V HN 0.625 nan 8.190 nan 0.000 0.449 16 P HA 0.039 nan 4.420 nan 0.000 0.253 16 P C -0.239 177.060 177.300 -0.002 0.000 1.170 16 P CA 0.731 63.830 63.100 -0.001 0.000 0.806 16 P CB -0.003 31.696 31.700 -0.001 0.000 0.775 17 K N 3.535 123.935 120.400 -0.002 0.000 2.443 17 K HA 0.850 5.170 4.320 0.001 0.000 0.251 17 K C -0.825 175.774 176.600 -0.002 0.000 0.972 17 K CA -1.252 55.034 56.287 -0.002 0.000 0.833 17 K CB 2.269 34.768 32.500 -0.002 0.000 1.317 17 K HN 0.284 nan 8.250 nan 0.000 0.441 18 L N -1.698 119.523 121.223 -0.003 0.000 2.506 18 L HA 0.588 4.928 4.340 0.001 0.000 0.257 18 L C -2.698 174.170 176.870 -0.003 0.000 0.964 18 L CA -2.080 52.759 54.840 -0.003 0.000 0.836 18 L CB 1.214 43.272 42.059 -0.003 0.000 1.384 18 L HN 0.473 nan 8.230 nan 0.000 0.410 19 P HA 0.104 nan 4.420 nan 0.000 0.264 19 P C -0.290 177.008 177.300 -0.003 0.000 1.156 19 P CA 0.364 63.463 63.100 -0.002 0.000 0.756 19 P CB 0.386 32.085 31.700 -0.001 0.000 0.764 20 A N 2.957 125.775 122.820 -0.002 0.000 2.388 20 A HA 0.345 4.666 4.320 0.001 0.000 0.257 20 A C 0.282 177.864 177.584 -0.004 0.000 1.095 20 A CA -0.191 51.844 52.037 -0.003 0.000 0.791 20 A CB 0.048 19.046 19.000 -0.002 0.000 1.029 20 A HN 0.599 nan 8.150 nan 0.000 0.489 21 N N 0.086 118.783 118.700 -0.005 0.000 2.314 21 N HA 0.536 5.276 4.740 0.001 0.000 0.304 21 N C 0.056 175.562 175.510 -0.006 0.000 1.073 21 N CA -0.383 52.663 53.050 -0.006 0.000 0.822 21 N CB 1.987 40.470 38.487 -0.008 0.000 1.280 21 N HN 0.780 nan 8.380 nan 0.000 0.489 22 E N 0.066 120.262 120.200 -0.006 0.000 3.722 22 E HA 0.158 4.509 4.350 0.001 0.000 0.276 22 E C -1.231 175.365 176.600 -0.008 0.000 0.942 22 E CA -0.027 56.370 56.400 -0.005 0.000 1.088 22 E CB -0.016 29.683 29.700 -0.002 0.000 2.828 22 E HN 0.713 nan 8.360 nan 0.000 0.539 23 D N 1.749 122.144 120.400 -0.007 0.000 8.042 23 D HA -0.152 4.489 4.640 0.001 0.000 0.152 23 D C -2.288 174.002 176.300 -0.017 0.000 1.198 23 D CA 0.060 54.053 54.000 -0.010 0.000 0.893 23 D CB -1.193 39.600 40.800 -0.012 0.000 1.674 23 D HN -0.031 nan 8.370 nan 0.000 0.952 24 P HA 0.128 nan 4.420 nan 0.000 0.271 24 P C 0.378 177.658 177.300 -0.033 0.000 1.244 24 P CA -0.606 62.487 63.100 -0.011 0.000 0.793 24 P CB 0.476 32.182 31.700 0.009 0.000 0.984 25 V N -2.188 117.693 119.914 -0.055 0.000 3.441 25 V HA 0.449 4.570 4.120 0.001 0.000 0.300 25 V C -0.014 176.030 176.094 -0.084 0.000 1.062 25 V CA -0.387 61.834 62.300 -0.133 0.000 1.064 25 V CB 0.278 31.926 31.823 -0.292 0.000 1.197 25 V HN 0.419 nan 8.190 nan 0.000 0.451 26 E N -0.251 119.859 120.200 -0.149 0.000 2.302 26 E HA 0.424 4.775 4.350 0.001 0.000 0.263 26 E C -1.902 174.654 176.600 -0.073 0.000 0.897 26 E CA -0.443 55.938 56.400 -0.032 0.000 0.809 26 E CB 1.690 31.381 29.700 -0.014 0.000 1.270 26 E HN 0.688 nan 8.360 nan 0.000 0.410 27 Y N 2.730 123.039 120.300 0.015 0.000 2.336 27 Y HA 0.098 4.648 4.550 0.001 0.000 0.331 27 Y C -1.210 174.723 175.900 0.055 0.000 1.211 27 Y CA -1.767 56.375 58.100 0.071 0.000 1.346 27 Y CB 0.059 38.581 38.460 0.104 0.000 1.271 27 Y HN 0.464 nan 8.280 nan 0.000 0.538 28 P HA -0.321 nan 4.420 nan 0.000 0.208 28 P C 1.292 178.583 177.300 -0.015 0.000 1.189 28 P CA 2.513 65.587 63.100 -0.044 0.000 0.931 28 P CB -0.223 31.462 31.700 -0.025 0.000 0.783 29 A N 0.387 123.257 122.820 0.083 0.000 1.881 29 A HA -0.239 4.082 4.320 0.001 0.000 0.219 29 A C 1.518 179.286 177.584 0.306 0.000 1.215 29 A CA 2.476 54.689 52.037 0.294 0.000 0.648 29 A CB -1.978 17.415 19.000 0.655 0.000 0.832 29 A HN 0.179 nan 8.150 nan 0.000 0.455 30 D N -2.165 118.389 120.400 0.256 0.000 2.629 30 D HA 0.096 4.736 4.640 0.001 0.000 0.259 30 D C 0.417 176.840 176.300 0.206 0.000 1.305 30 D CA 0.837 54.952 54.000 0.193 0.000 0.937 30 D CB -0.303 40.587 40.800 0.150 0.000 1.055 30 D HN 0.735 nan 8.370 nan 0.000 0.471 31 Y N -1.914 118.392 120.300 0.009 0.000 2.449 31 Y HA 0.192 4.743 4.550 0.001 0.000 0.283 31 Y C 0.592 176.388 175.900 -0.174 0.000 1.079 31 Y CA -0.334 57.701 58.100 -0.109 0.000 1.099 31 Y CB -0.264 38.073 38.460 -0.205 0.000 1.354 31 Y HN -0.132 nan 8.280 nan 0.000 0.569 32 F N 2.007 121.995 119.950 0.064 0.000 2.802 32 F HA 0.248 4.775 4.527 0.001 0.000 0.302 32 F C 2.219 177.966 175.800 -0.087 0.000 1.211 32 F CA 0.777 58.727 58.000 -0.083 0.000 1.431 32 F CB -0.110 38.933 39.000 0.071 0.000 1.114 32 F HN 0.104 nan 8.300 nan 0.000 0.567 33 R N -0.215 120.302 120.500 0.028 0.000 2.254 33 R HA 0.024 4.364 4.340 0.001 0.000 0.195 33 R C 1.612 177.864 176.300 -0.081 0.000 0.957 33 R CA 0.463 56.570 56.100 0.012 0.000 1.024 33 R CB 0.280 30.601 30.300 0.035 0.000 0.952 33 R HN 0.192 nan 8.270 nan 0.000 0.484 34 K N -0.078 120.188 120.400 -0.223 0.000 2.293 34 K HA 0.079 4.399 4.320 0.001 0.000 0.198 34 K C 0.854 177.292 176.600 -0.269 0.000 1.066 34 K CA 0.354 56.480 56.287 -0.267 0.000 1.070 34 K CB -0.474 31.796 32.500 -0.385 0.000 1.374 34 K HN -0.071 nan 8.250 nan 0.000 0.461 35 S N 0.535 115.980 115.700 -0.426 0.000 2.596 35 S HA 0.033 4.503 4.470 0.001 0.000 0.260 35 S C 0.327 174.820 174.600 -0.178 0.000 1.336 35 S CA 0.244 58.266 58.200 -0.297 0.000 0.993 35 S CB 0.597 63.601 63.200 -0.326 0.000 0.923 35 S HN 0.310 nan 8.310 nan 0.000 0.567 36 K N 0.674 121.050 120.400 -0.041 0.000 2.734 36 K HA 0.283 4.603 4.320 0.001 0.000 0.200 36 K C -1.013 175.649 176.600 0.104 0.000 1.120 36 K CA -0.213 56.146 56.287 0.119 0.000 1.067 36 K CB 0.292 32.841 32.500 0.081 0.000 0.771 36 K HN 0.769 nan 8.250 nan 0.000 0.481 37 E N -0.162 120.052 120.200 0.024 0.000 2.390 37 E HA 0.247 4.598 4.350 0.001 0.000 0.280 37 E C -0.895 175.640 176.600 -0.110 0.000 0.992 37 E CA -1.174 55.210 56.400 -0.026 0.000 0.790 37 E CB 1.038 30.713 29.700 -0.043 0.000 1.248 37 E HN 0.096 nan 8.360 nan 0.000 0.447 38 I N -0.939 119.515 120.570 -0.195 0.000 2.291 38 I HA 0.404 4.574 4.170 0.001 0.000 0.290 38 I C -2.474 173.497 176.117 -0.244 0.000 1.050 38 I CA -2.359 58.777 61.300 -0.272 0.000 1.245 38 I CB 0.867 38.567 38.000 -0.500 0.000 1.405 38 I HN 0.224 nan 8.210 nan 0.000 0.478 39 P HA 0.142 nan 4.420 nan 0.000 0.279 39 P C -0.687 176.305 177.300 -0.513 0.000 1.318 39 P CA -0.048 62.831 63.100 -0.367 0.000 0.819 39 P CB 1.162 32.591 31.700 -0.452 0.000 0.927 40 L N 5.862 126.905 121.223 -0.301 0.000 2.282 40 L HA 0.256 4.596 4.340 0.001 0.000 0.287 40 L C -0.393 176.393 176.870 -0.140 0.000 1.075 40 L CA -1.003 53.724 54.840 -0.189 0.000 0.839 40 L CB 0.022 42.083 42.059 0.002 0.000 1.219 40 L HN 0.285 nan 8.230 nan 0.000 0.434 41 Y N 5.493 125.801 120.300 0.014 0.000 2.594 41 Y HA 0.197 4.748 4.550 0.001 0.000 0.344 41 Y C 0.644 176.536 175.900 -0.013 0.000 1.185 41 Y CA -0.675 57.420 58.100 -0.008 0.000 1.565 41 Y CB -0.471 37.981 38.460 -0.014 0.000 1.415 41 Y HN 0.348 nan 8.280 nan 0.000 0.488 42 I N 4.279 124.909 120.570 0.100 0.000 2.276 42 I HA 0.097 4.268 4.170 0.001 0.000 0.290 42 I C 0.211 176.303 176.117 -0.041 0.000 1.109 42 I CA -0.372 60.939 61.300 0.018 0.000 1.229 42 I CB 0.040 38.031 38.000 -0.015 0.000 1.452 42 I HN 0.559 nan 8.210 nan 0.000 0.497 43 N N 3.610 122.291 118.700 -0.031 0.000 2.188 43 N HA -0.029 4.712 4.740 0.001 0.000 0.253 43 N C 0.369 175.808 175.510 -0.118 0.000 1.260 43 N CA 0.344 53.351 53.050 -0.072 0.000 0.915 43 N CB -0.399 38.043 38.487 -0.075 0.000 0.976 43 N HN 0.431 nan 8.380 nan 0.000 0.424 44 T N 0.928 115.410 114.554 -0.120 0.000 2.294 44 T HA -0.118 4.233 4.350 0.001 0.000 0.612 44 T C -0.405 174.208 174.700 -0.144 0.000 0.952 44 T CA 0.645 62.666 62.100 -0.133 0.000 3.783 44 T CB -1.405 67.360 68.868 -0.172 0.000 1.025 44 T HN 0.352 nan 8.240 nan 0.000 0.240 45 T N 5.304 119.771 114.554 -0.145 0.000 2.910 45 T HA 0.341 4.692 4.350 0.001 0.000 0.323 45 T C 0.726 175.366 174.700 -0.100 0.000 1.091 45 T CA -1.008 60.992 62.100 -0.166 0.000 0.960 45 T CB 1.022 69.755 68.868 -0.226 0.000 1.024 45 T HN 0.242 nan 8.240 nan 0.000 0.509 46 K N 1.522 121.886 120.400 -0.061 0.000 4.447 46 K HA 0.556 4.876 4.320 0.001 0.000 0.186 46 K C 0.587 177.184 176.600 -0.006 0.000 1.136 46 K CA -0.586 55.693 56.287 -0.013 0.000 1.893 46 K CB -0.308 32.219 32.500 0.044 0.000 2.651 46 K HN 0.385 nan 8.250 nan 0.000 0.552 47 S N 0.160 115.873 115.700 0.020 0.000 2.521 47 S HA 0.314 4.784 4.470 0.001 0.000 0.295 47 S C 0.502 175.093 174.600 -0.015 0.000 1.098 47 S CA -0.601 57.596 58.200 -0.005 0.000 0.999 47 S CB 0.879 64.069 63.200 -0.016 0.000 1.034 47 S HN 0.321 nan 8.310 nan 0.000 0.483 48 L N 4.883 126.099 121.223 -0.012 0.000 1.994 48 L HA 0.067 4.407 4.340 0.001 0.000 0.208 48 L C 2.264 179.085 176.870 -0.081 0.000 1.071 48 L CA 2.220 57.057 54.840 -0.005 0.000 0.745 48 L CB -1.325 40.757 42.059 0.038 0.000 0.892 48 L HN 0.749 nan 8.230 nan 0.000 0.431 49 S N -0.269 115.381 115.700 -0.083 0.000 2.383 49 S HA -0.204 4.267 4.470 0.001 0.000 0.229 49 S C 1.569 176.041 174.600 -0.214 0.000 1.030 49 S CA 1.433 59.556 58.200 -0.128 0.000 1.002 49 S CB -0.527 62.617 63.200 -0.093 0.000 0.829 49 S HN 0.541 nan 8.310 nan 0.000 0.467 50 D N 1.308 121.577 120.400 -0.218 0.000 2.097 50 D HA -0.019 4.621 4.640 0.001 0.000 0.195 50 D C 1.899 177.823 176.300 -0.627 0.000 0.989 50 D CA 0.820 54.583 54.000 -0.394 0.000 0.827 50 D CB -0.307 40.363 40.800 -0.215 0.000 0.966 50 D HN 0.262 nan 8.370 nan 0.000 0.456 51 L N 0.181 121.232 121.223 -0.287 0.000 2.017 51 L HA -0.112 4.228 4.340 0.001 0.000 0.208 51 L C 2.526 179.182 176.870 -0.357 0.000 1.073 51 L CA 0.994 55.752 54.840 -0.137 0.000 0.745 51 L CB -0.395 41.681 42.059 0.028 0.000 0.894 51 L HN -0.015 nan 8.230 nan 0.000 0.432 52 R N 0.257 120.448 120.500 -0.517 0.000 2.153 52 R HA -0.223 4.118 4.340 0.001 0.000 0.252 52 R C 2.082 178.175 176.300 -0.345 0.000 1.158 52 R CA 1.840 57.568 56.100 -0.620 0.000 0.975 52 R CB -0.548 29.515 30.300 -0.396 0.000 0.871 52 R HN 0.463 nan 8.270 nan 0.000 0.450 53 G N -0.542 108.061 108.800 -0.327 0.000 2.424 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.214 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.214 53 G C 0.903 175.721 174.900 -0.138 0.000 1.202 53 G CA 0.630 45.584 45.100 -0.244 0.000 0.793 53 G HN 0.321 nan 8.290 nan 0.000 0.534 54 Y N 1.168 121.407 120.300 -0.101 0.000 2.181 54 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 54 Y C 3.065 178.870 175.900 -0.158 0.000 1.179 54 Y CA 1.194 59.191 58.100 -0.172 0.000 1.179 54 Y CB -0.941 37.339 38.460 -0.301 0.000 0.973 54 Y HN 0.185 nan 8.280 nan 0.000 0.519 55 V N -3.472 116.462 119.914 0.034 0.000 2.575 55 V HA -0.141 3.980 4.120 0.001 0.000 0.242 55 V C 2.010 178.118 176.094 0.023 0.000 1.045 55 V CA 0.942 63.262 62.300 0.032 0.000 1.065 55 V CB -1.526 30.338 31.823 0.068 0.000 0.717 55 V HN 0.267 nan 8.190 nan 0.000 0.467 56 Y N 1.696 121.938 120.300 -0.096 0.000 2.069 56 Y HA -0.345 4.206 4.550 0.001 0.000 0.278 56 Y C 2.720 178.598 175.900 -0.037 0.000 1.175 56 Y CA 2.870 60.925 58.100 -0.074 0.000 1.134 56 Y CB -0.357 38.053 38.460 -0.082 0.000 0.965 56 Y HN 0.306 nan 8.280 nan 0.000 0.498 57 Q N -0.455 119.451 119.800 0.177 0.000 1.994 57 Q HA 0.006 4.347 4.340 0.001 0.000 0.198 57 Q C 2.624 178.630 176.000 0.011 0.000 0.976 57 Q CA 1.746 57.607 55.803 0.096 0.000 0.828 57 Q CB -1.082 27.727 28.738 0.118 0.000 0.894 57 Q HN 0.596 nan 8.270 nan 0.000 0.432 58 G N 0.581 109.395 108.800 0.023 0.000 2.606 58 G HA2 -0.305 3.656 3.960 0.001 0.000 0.223 58 G HA3 -0.305 3.656 3.960 0.001 0.000 0.223 58 G C 1.304 176.216 174.900 0.019 0.000 1.106 58 G CA 1.153 46.261 45.100 0.013 0.000 0.745 58 G HN 0.279 nan 8.290 nan 0.000 0.597 59 L N -0.110 121.106 121.223 -0.011 0.000 1.973 59 L HA 0.041 4.382 4.340 0.001 0.000 0.208 59 L C 1.246 178.076 176.870 -0.066 0.000 1.073 59 L CA 0.828 55.654 54.840 -0.024 0.000 0.746 59 L CB -0.309 41.699 42.059 -0.085 0.000 0.891 59 L HN 0.112 nan 8.230 nan 0.000 0.433 60 K N 1.608 121.928 120.400 -0.133 0.000 2.036 60 K HA 0.020 4.341 4.320 0.001 0.000 0.246 60 K C -0.142 176.446 176.600 -0.020 0.000 1.189 60 K CA 0.469 56.704 56.287 -0.087 0.000 1.255 60 K CB -0.558 31.881 32.500 -0.101 0.000 0.909 60 K HN 0.422 nan 8.250 nan 0.000 0.382 61 S N -0.658 115.045 115.700 0.004 0.000 2.686 61 S HA 0.035 4.506 4.470 0.001 0.000 0.271 61 S C -0.202 174.421 174.600 0.038 0.000 0.709 61 S CA -0.698 57.516 58.200 0.024 0.000 1.213 61 S CB -0.536 62.676 63.200 0.021 0.000 1.505 61 S HN 0.533 nan 8.310 nan 0.000 0.485 62 G N 1.544 110.369 108.800 0.042 0.000 4.198 62 G HA2 0.541 4.502 3.960 0.001 0.000 0.282 62 G HA3 0.541 4.502 3.960 0.001 0.000 0.282 62 G C -0.307 174.626 174.900 0.054 0.000 1.262 62 G CA 0.083 45.213 45.100 0.050 0.000 1.473 62 G HN 1.669 nan 8.290 nan 0.000 0.624 63 N N -1.597 117.145 118.700 0.069 0.000 4.711 63 N HA 0.285 5.026 4.740 0.001 0.000 0.175 63 N C -1.923 173.641 175.510 0.089 0.000 1.031 63 N CA -0.653 52.443 53.050 0.076 0.000 1.143 63 N CB 1.091 39.608 38.487 0.049 0.000 1.585 63 N HN 0.329 nan 8.380 nan 0.000 0.817 64 V N 0.339 120.333 119.914 0.133 0.000 2.950 64 V HA 0.702 4.822 4.120 0.001 0.000 0.295 64 V C -0.917 175.270 176.094 0.154 0.000 1.297 64 V CA -0.497 61.874 62.300 0.119 0.000 0.962 64 V CB 1.961 33.885 31.823 0.169 0.000 1.081 64 V HN 1.021 nan 8.190 nan 0.000 0.432 65 S N 5.179 120.951 115.700 0.121 0.000 2.488 65 S HA 0.167 4.638 4.470 0.001 0.000 0.278 65 S C 1.105 175.769 174.600 0.106 0.000 1.259 65 S CA 0.295 58.594 58.200 0.164 0.000 1.061 65 S CB 0.607 63.982 63.200 0.291 0.000 0.910 65 S HN 1.010 nan 8.310 nan 0.000 0.491 66 I N 6.458 127.048 120.570 0.033 0.000 2.236 66 I HA -0.193 3.977 4.170 0.001 0.000 0.249 66 I C 1.373 177.410 176.117 -0.132 0.000 1.102 66 I CA 1.805 62.995 61.300 -0.183 0.000 1.365 66 I CB -0.335 37.570 38.000 -0.159 0.000 1.051 66 I HN 0.818 nan 8.210 nan 0.000 0.420 67 I N -0.103 120.440 120.570 -0.045 0.000 2.700 67 I HA -0.233 3.937 4.170 0.001 0.000 0.261 67 I C 2.185 178.235 176.117 -0.111 0.000 1.219 67 I CA 1.332 62.586 61.300 -0.076 0.000 1.463 67 I CB -0.974 36.969 38.000 -0.094 0.000 1.092 67 I HN 0.292 nan 8.210 nan 0.000 0.452 68 H N -0.571 118.470 119.070 -0.048 0.000 2.294 68 H HA -0.056 4.501 4.556 0.001 0.000 0.306 68 H C 2.390 177.732 175.328 0.022 0.000 1.065 68 H CA 1.865 57.914 56.048 0.001 0.000 1.343 68 H CB -0.393 29.382 29.762 0.022 0.000 1.396 68 H HN 0.135 nan 8.280 nan 0.000 0.506 69 V N 1.215 121.176 119.914 0.078 0.000 2.317 69 V HA -0.341 3.780 4.120 0.001 0.000 0.251 69 V C 1.547 177.636 176.094 -0.009 0.000 1.065 69 V CA 2.344 64.636 62.300 -0.014 0.000 1.049 69 V CB -0.466 31.137 31.823 -0.367 0.000 0.651 69 V HN 0.507 nan 8.190 nan 0.000 0.450 70 N N 0.276 118.953 118.700 -0.038 0.000 2.018 70 N HA -0.180 4.561 4.740 0.001 0.000 0.196 70 N C 1.976 177.517 175.510 0.053 0.000 1.043 70 N CA 1.989 55.052 53.050 0.022 0.000 0.856 70 N CB -0.348 38.150 38.487 0.018 0.000 1.042 70 N HN 0.565 nan 8.380 nan 0.000 0.423 71 S N 0.471 116.195 115.700 0.041 0.000 2.382 71 S HA -0.170 4.301 4.470 0.001 0.000 0.228 71 S C 1.703 176.391 174.600 0.146 0.000 1.027 71 S CA 0.781 59.005 58.200 0.040 0.000 0.991 71 S CB -0.581 62.605 63.200 -0.023 0.000 0.823 71 S HN 0.450 nan 8.310 nan 0.000 0.469 72 Y N 2.091 122.407 120.300 0.027 0.000 2.097 72 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 72 Y C 2.045 177.961 175.900 0.026 0.000 1.152 72 Y CA 1.162 59.279 58.100 0.029 0.000 1.136 72 Y CB -0.263 38.210 38.460 0.021 0.000 0.975 72 Y HN 0.131 nan 8.280 nan 0.000 0.498 73 L N -0.664 120.465 121.223 -0.157 0.000 1.989 73 L HA -0.306 4.035 4.340 0.001 0.000 0.211 73 L C 2.446 179.286 176.870 -0.051 0.000 1.071 73 L CA 1.807 56.495 54.840 -0.254 0.000 0.749 73 L CB -1.041 40.931 42.059 -0.145 0.000 0.890 73 L HN 0.337 nan 8.230 nan 0.000 0.431 74 Y N 1.006 121.227 120.300 -0.131 0.000 2.096 74 Y HA -0.303 4.248 4.550 0.001 0.000 0.278 74 Y C 2.251 178.058 175.900 -0.156 0.000 1.192 74 Y CA 1.402 59.321 58.100 -0.302 0.000 1.143 74 Y CB -0.991 37.231 38.460 -0.396 0.000 0.963 74 Y HN 0.139 nan 8.280 nan 0.000 0.505 75 G N -0.423 108.511 108.800 0.223 0.000 2.679 75 G HA2 -0.354 3.607 3.960 0.001 0.000 0.217 75 G HA3 -0.354 3.607 3.960 0.001 0.000 0.217 75 G C 1.874 176.857 174.900 0.138 0.000 1.267 75 G CA 1.831 47.052 45.100 0.202 0.000 0.799 75 G HN 0.641 nan 8.290 nan 0.000 0.606 76 A N -0.183 122.677 122.820 0.066 0.000 2.019 76 A HA 0.224 4.544 4.320 0.001 0.000 0.219 76 A C 1.633 179.231 177.584 0.023 0.000 1.164 76 A CA 0.733 52.794 52.037 0.040 0.000 0.644 76 A CB -0.259 18.699 19.000 -0.069 0.000 0.805 76 A HN 0.365 nan 8.150 nan 0.000 0.449 77 L N -0.301 120.915 121.223 -0.011 0.000 2.657 77 L HA 0.293 4.633 4.340 0.001 0.000 0.239 77 L C -0.160 176.725 176.870 0.026 0.000 1.215 77 L CA -0.114 54.724 54.840 -0.005 0.000 1.161 77 L CB 0.239 42.273 42.059 -0.040 0.000 1.436 77 L HN 0.101 nan 8.230 nan 0.000 0.414 78 K N 0.103 120.513 120.400 0.016 0.000 2.826 78 K HA 0.063 4.383 4.320 0.001 0.000 0.206 78 K C -0.102 176.502 176.600 0.006 0.000 1.116 78 K CA -0.346 55.940 56.287 -0.002 0.000 1.045 78 K CB 0.399 32.912 32.500 0.022 0.000 0.758 78 K HN 0.300 nan 8.250 nan 0.000 0.465 79 D N 1.606 122.016 120.400 0.016 0.000 2.552 79 D HA -0.130 4.511 4.640 0.001 0.000 0.274 79 D C 0.778 177.053 176.300 -0.041 0.000 1.406 79 D CA 0.114 54.139 54.000 0.041 0.000 1.311 79 D CB 0.165 41.037 40.800 0.121 0.000 1.146 79 D HN 0.067 nan 8.370 nan 0.000 0.541 80 I N 1.431 121.998 120.570 -0.006 0.000 2.502 80 I HA -0.252 3.919 4.170 0.001 0.000 0.258 80 I C 1.126 177.256 176.117 0.022 0.000 1.172 80 I CA 0.610 61.904 61.300 -0.010 0.000 1.430 80 I CB -0.439 37.578 38.000 0.029 0.000 1.086 80 I HN 0.213 nan 8.210 nan 0.000 0.440 81 R N 1.515 122.060 120.500 0.074 0.000 3.563 81 R HA 0.148 4.489 4.340 0.001 0.000 0.297 81 R C 0.377 176.707 176.300 0.051 0.000 0.645 81 R CA 0.812 57.004 56.100 0.153 0.000 1.048 81 R CB -1.236 29.342 30.300 0.464 0.000 0.914 81 R HN 0.407 nan 8.270 nan 0.000 0.358 82 G N 2.601 111.340 108.800 -0.102 0.000 1.930 82 G HA2 0.117 4.078 3.960 0.001 0.000 0.286 82 G HA3 0.117 4.078 3.960 0.001 0.000 0.286 82 G C -1.170 173.602 174.900 -0.213 0.000 2.113 82 G CA -0.985 43.756 45.100 -0.600 0.000 0.875 82 G HN 0.209 nan 8.290 nan 0.000 0.543 83 K N 2.031 122.411 120.400 -0.033 0.000 2.257 83 K HA 0.349 4.669 4.320 0.001 0.000 0.270 83 K C 0.734 177.497 176.600 0.272 0.000 1.098 83 K CA -0.522 55.844 56.287 0.131 0.000 0.943 83 K CB 1.304 33.862 32.500 0.096 0.000 1.316 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 L N 4.821 126.233 121.223 0.314 0.000 2.652 84 L HA -0.052 4.289 4.340 0.001 0.000 0.284 84 L C 0.447 177.394 176.870 0.129 0.000 1.204 84 L CA 0.138 55.144 54.840 0.275 0.000 1.105 84 L CB -0.061 42.167 42.059 0.282 0.000 1.393 84 L HN 0.726 nan 8.230 nan 0.000 0.452 85 D N 3.095 123.547 120.400 0.087 0.000 2.644 85 D HA -0.009 4.632 4.640 0.001 0.000 0.252 85 D C 0.305 176.600 176.300 -0.008 0.000 1.254 85 D CA 0.225 54.247 54.000 0.037 0.000 0.884 85 D CB 0.479 41.296 40.800 0.029 0.000 1.034 85 D HN 0.507 nan 8.370 nan 0.000 0.473 86 K N -1.005 119.390 120.400 -0.009 0.000 1.833 86 K HA 0.188 4.508 4.320 0.001 0.000 0.253 86 K C -1.030 175.574 176.600 0.006 0.000 0.656 86 K CA -0.739 55.528 56.287 -0.034 0.000 0.463 86 K CB 0.818 33.251 32.500 -0.112 0.000 1.873 86 K HN -0.150 nan 8.250 nan 0.000 0.599 87 D N -1.330 119.068 120.400 -0.003 0.000 2.712 87 D HA 0.488 5.129 4.640 0.001 0.000 0.252 87 D C -1.513 174.871 176.300 0.139 0.000 1.123 87 D CA 0.039 54.078 54.000 0.067 0.000 1.109 87 D CB 1.426 42.255 40.800 0.048 0.000 1.313 87 D HN 0.280 nan 8.370 nan 0.000 0.629 88 W N 0.955 122.228 121.300 -0.045 0.000 3.105 88 W HA 0.279 4.939 4.660 0.001 0.000 0.295 88 W C -1.421 175.060 176.519 -0.062 0.000 1.099 88 W CA -0.586 56.718 57.345 -0.069 0.000 1.184 88 W CB -0.121 29.297 29.460 -0.071 0.000 0.909 88 W HN 0.096 nan 8.180 nan 0.000 0.315 89 S N 1.260 117.101 115.700 0.235 0.000 2.823 89 S HA 0.853 5.323 4.470 0.001 0.000 0.316 89 S C -0.644 173.967 174.600 0.018 0.000 1.116 89 S CA -0.659 57.576 58.200 0.058 0.000 0.911 89 S CB 2.255 65.468 63.200 0.021 0.000 1.276 89 S HN 0.350 nan 8.310 nan 0.000 0.565 90 S N -0.377 115.287 115.700 -0.061 0.000 2.462 90 S HA 0.301 4.771 4.470 0.001 0.000 0.334 90 S C -1.019 173.531 174.600 -0.082 0.000 0.733 90 S CA -0.573 57.542 58.200 -0.142 0.000 0.766 90 S CB -1.040 62.095 63.200 -0.109 0.000 1.105 90 S HN 0.835 nan 8.310 nan 0.000 0.505 91 F N 2.569 122.437 119.950 -0.138 0.000 2.840 91 F HA -0.207 4.320 4.527 0.001 0.000 0.310 91 F C 1.609 177.280 175.800 -0.215 0.000 0.688 91 F CA 1.352 59.213 58.000 -0.231 0.000 1.286 91 F CB -1.384 37.254 39.000 -0.603 0.000 1.612 91 F HN 1.494 nan 8.300 nan 0.000 0.335 92 G N -0.647 108.138 108.800 -0.025 0.000 2.376 92 G HA2 -0.270 3.691 3.960 0.001 0.000 0.208 92 G HA3 -0.270 3.691 3.960 0.001 0.000 0.208 92 G C 0.036 174.924 174.900 -0.020 0.000 1.032 92 G CA -0.306 44.790 45.100 -0.008 0.000 0.641 92 G HN 0.235 nan 8.290 nan 0.000 0.503 93 I N 3.520 124.058 120.570 -0.053 0.000 2.662 93 I HA 0.218 4.389 4.170 0.001 0.000 0.285 93 I C 0.356 176.458 176.117 -0.025 0.000 1.161 93 I CA -0.543 60.742 61.300 -0.026 0.000 1.415 93 I CB 0.379 38.370 38.000 -0.014 0.000 1.385 93 I HN 0.200 nan 8.210 nan 0.000 0.552 94 N N 7.441 126.129 118.700 -0.020 0.000 2.483 94 N HA 0.414 5.154 4.740 0.001 0.000 0.269 94 N C 0.636 176.105 175.510 -0.069 0.000 1.209 94 N CA -0.257 52.778 53.050 -0.025 0.000 0.969 94 N CB 1.834 40.323 38.487 0.003 0.000 1.173 94 N HN 0.485 nan 8.380 nan 0.000 0.475 95 I N -1.394 119.122 120.570 -0.090 0.000 4.779 95 I HA 0.302 4.473 4.170 0.001 0.000 0.339 95 I C 0.691 176.803 176.117 -0.009 0.000 1.293 95 I CA -0.109 61.088 61.300 -0.171 0.000 1.324 95 I CB 0.927 38.560 38.000 -0.612 0.000 1.424 95 I HN 0.596 nan 8.210 nan 0.000 0.489 96 G N 1.183 110.034 108.800 0.085 0.000 2.340 96 G HA2 0.319 4.279 3.960 0.001 0.000 0.300 96 G HA3 0.319 4.279 3.960 0.001 0.000 0.300 96 G C -1.796 173.190 174.900 0.144 0.000 1.488 96 G CA -0.664 44.520 45.100 0.139 0.000 0.878 96 G HN -0.113 nan 8.290 nan 0.000 0.618 97 K N -0.485 119.984 120.400 0.116 0.000 2.246 97 K HA 0.840 5.160 4.320 0.001 0.000 0.239 97 K C 0.702 177.357 176.600 0.091 0.000 1.089 97 K CA -0.059 56.283 56.287 0.093 0.000 0.892 97 K CB 1.738 34.277 32.500 0.066 0.000 1.334 97 K HN 1.162 nan 8.250 nan 0.000 0.507 98 A N 0.344 123.203 122.820 0.066 0.000 2.584 98 A HA 0.325 4.645 4.320 0.001 0.000 0.239 98 A C 1.138 178.761 177.584 0.065 0.000 1.043 98 A CA 1.339 53.410 52.037 0.057 0.000 0.756 98 A CB -1.349 17.675 19.000 0.039 0.000 0.963 98 A HN 0.896 nan 8.150 nan 0.000 0.511 99 G N 1.602 110.444 108.800 0.071 0.000 2.609 99 G HA2 -0.312 3.649 3.960 0.001 0.000 0.235 99 G HA3 -0.312 3.649 3.960 0.001 0.000 0.235 99 G C 0.399 175.352 174.900 0.088 0.000 1.177 99 G CA 0.611 45.754 45.100 0.072 0.000 0.707 99 G HN 1.089 nan 8.290 nan 0.000 0.513 100 D N 1.759 122.214 120.400 0.092 0.000 3.041 100 D HA 0.105 4.746 4.640 0.001 0.000 0.207 100 D C 0.488 176.863 176.300 0.125 0.000 1.077 100 D CA 1.643 55.706 54.000 0.105 0.000 0.782 100 D CB 0.350 41.221 40.800 0.119 0.000 1.169 100 D HN 0.267 nan 8.370 nan 0.000 0.517 101 T N 2.649 117.267 114.554 0.106 0.000 2.902 101 T HA 0.694 5.044 4.350 0.001 0.000 0.283 101 T C 0.043 174.817 174.700 0.123 0.000 1.009 101 T CA -0.577 61.587 62.100 0.107 0.000 1.051 101 T CB 0.598 69.511 68.868 0.076 0.000 0.999 101 T HN 0.352 nan 8.240 nan 0.000 0.474 102 I N -0.306 120.354 120.570 0.150 0.000 2.842 102 I HA 0.790 4.960 4.170 0.001 0.000 0.297 102 I C -0.090 176.152 176.117 0.208 0.000 1.380 102 I CA -1.302 60.105 61.300 0.178 0.000 1.018 102 I CB 1.860 40.010 38.000 0.251 0.000 1.311 102 I HN 0.712 nan 8.210 nan 0.000 0.439 103 G N 2.514 111.376 108.800 0.103 0.000 2.667 103 G HA2 0.606 4.567 3.960 0.001 0.000 0.310 103 G HA3 0.606 4.567 3.960 0.001 0.000 0.310 103 G C 0.472 175.193 174.900 -0.298 0.000 1.259 103 G CA -0.950 44.087 45.100 -0.104 0.000 1.019 103 G HN 0.747 nan 8.290 nan 0.000 0.496 104 I N -0.953 119.094 120.570 -0.871 0.000 2.423 104 I HA -0.143 4.028 4.170 0.001 0.000 0.254 104 I C 1.256 176.934 176.117 -0.732 0.000 1.151 104 I CA 1.380 62.046 61.300 -1.057 0.000 1.421 104 I CB -0.117 37.083 38.000 -1.332 0.000 1.079 104 I HN 0.279 nan 8.210 nan 0.000 0.431 105 F N -0.118 119.641 119.950 -0.319 0.000 2.647 105 F HA 0.110 4.638 4.527 0.001 0.000 0.300 105 F C 0.895 176.596 175.800 -0.164 0.000 1.106 105 F CA -0.238 57.603 58.000 -0.265 0.000 1.313 105 F CB -0.016 38.744 39.000 -0.400 0.000 1.007 105 F HN -0.051 nan 8.300 nan 0.000 0.536 106 D N 1.453 121.845 120.400 -0.014 0.000 2.644 106 D HA 0.075 4.716 4.640 0.001 0.000 0.252 106 D C 0.171 176.435 176.300 -0.059 0.000 1.254 106 D CA 0.664 54.657 54.000 -0.013 0.000 0.884 106 D CB 0.088 40.889 40.800 0.002 0.000 1.034 106 D HN 0.236 nan 8.370 nan 0.000 0.473 107 L N -0.884 120.302 121.223 -0.062 0.000 2.861 107 L HA 0.128 4.468 4.340 0.001 0.000 0.290 107 L C -0.119 176.691 176.870 -0.099 0.000 1.346 107 L CA -0.495 54.272 54.840 -0.122 0.000 0.779 107 L CB 0.793 42.729 42.059 -0.205 0.000 1.143 107 L HN -0.217 nan 8.230 nan 0.000 0.548 108 V N -0.719 119.170 119.914 -0.041 0.000 6.341 108 V HA -0.212 3.909 4.120 0.001 0.000 0.328 108 V C 0.553 176.634 176.094 -0.021 0.000 0.496 108 V CA 0.853 63.129 62.300 -0.040 0.000 0.895 108 V CB -1.667 30.107 31.823 -0.082 0.000 0.869 108 V HN 0.658 nan 8.190 nan 0.000 0.630 109 S N 3.336 119.054 115.700 0.029 0.000 2.505 109 S HA 0.750 5.220 4.470 0.001 0.000 0.276 109 S C -0.100 174.528 174.600 0.048 0.000 1.274 109 S CA -0.347 57.887 58.200 0.056 0.000 1.053 109 S CB 0.545 63.828 63.200 0.137 0.000 0.919 109 S HN 0.527 nan 8.310 nan 0.000 0.490 110 L N 3.369 124.630 121.223 0.064 0.000 2.230 110 L HA 0.728 5.068 4.340 0.001 0.000 0.255 110 L C -0.238 176.718 176.870 0.143 0.000 1.039 110 L CA -1.135 53.781 54.840 0.128 0.000 0.846 110 L CB 1.875 44.089 42.059 0.258 0.000 1.419 110 L HN 0.556 nan 8.230 nan 0.000 0.435 111 K N -0.635 119.834 120.400 0.115 0.000 2.466 111 K HA 0.877 5.197 4.320 0.001 0.000 0.260 111 K C -1.232 175.343 176.600 -0.041 0.000 1.011 111 K CA -0.036 56.267 56.287 0.028 0.000 0.871 111 K CB 2.716 35.191 32.500 -0.042 0.000 1.404 111 K HN 0.766 nan 8.250 nan 0.000 0.450 112 A N 0.992 123.762 122.820 -0.084 0.000 5.274 112 A HA 0.368 4.688 4.320 0.001 0.000 0.127 112 A C -1.208 176.308 177.584 -0.113 0.000 1.033 112 A CA -0.784 51.168 52.037 -0.142 0.000 1.722 112 A CB -0.333 18.501 19.000 -0.276 0.000 2.569 112 A HN 0.527 nan 8.150 nan 0.000 1.155 113 L N 0.919 122.070 121.223 -0.121 0.000 2.489 113 L HA 0.088 4.429 4.340 0.001 0.000 0.285 113 L C 0.119 176.939 176.870 -0.082 0.000 1.259 113 L CA 0.087 54.870 54.840 -0.096 0.000 0.828 113 L CB -0.005 41.999 42.059 -0.091 0.000 1.094 113 L HN 0.625 nan 8.230 nan 0.000 0.524 114 D N 0.334 120.692 120.400 -0.071 0.000 2.349 114 D HA 0.089 4.730 4.640 0.001 0.000 0.214 114 D C 0.888 177.149 176.300 -0.065 0.000 1.063 114 D CA 0.209 54.170 54.000 -0.066 0.000 0.847 114 D CB 0.379 41.146 40.800 -0.055 0.000 0.933 114 D HN 0.672 nan 8.370 nan 0.000 0.513 115 G N 1.267 110.028 108.800 -0.066 0.000 2.358 115 G HA2 0.419 4.379 3.960 0.001 0.000 0.273 115 G HA3 0.419 4.379 3.960 0.001 0.000 0.273 115 G C 0.188 175.038 174.900 -0.084 0.000 1.215 115 G CA -0.186 44.877 45.100 -0.061 0.000 0.910 115 G HN 0.049 nan 8.290 nan 0.000 0.467 116 V N 1.602 121.468 119.914 -0.081 0.000 2.925 116 V HA 0.661 4.781 4.120 0.001 0.000 0.311 116 V C 0.578 176.634 176.094 -0.063 0.000 1.104 116 V CA -1.022 61.212 62.300 -0.111 0.000 0.954 116 V CB 1.433 33.175 31.823 -0.135 0.000 1.022 116 V HN 0.591 nan 8.190 nan 0.000 0.427 117 L N 0.981 122.195 121.223 -0.015 0.000 2.255 117 L HA 0.515 4.856 4.340 0.001 0.000 0.196 117 L C -1.236 175.567 176.870 -0.112 0.000 1.202 117 L CA -0.316 54.508 54.840 -0.026 0.000 0.819 117 L CB -1.758 40.308 42.059 0.011 0.000 1.006 117 L HN 0.463 nan 8.230 nan 0.000 0.480 118 P HA 0.183 nan 4.420 nan 0.000 0.277 118 P C -1.619 175.545 177.300 -0.226 0.000 1.271 118 P CA -0.272 62.657 63.100 -0.284 0.000 0.795 118 P CB 0.373 31.844 31.700 -0.382 0.000 1.101 119 D N -0.949 119.481 120.400 0.050 0.000 2.649 119 D HA 0.416 5.057 4.640 0.001 0.000 0.249 119 D C 0.737 177.200 176.300 0.271 0.000 1.112 119 D CA -0.444 53.645 54.000 0.149 0.000 0.850 119 D CB 1.587 42.427 40.800 0.066 0.000 1.399 119 D HN 0.573 nan 8.370 nan 0.000 0.503 120 G N 1.574 110.538 108.800 0.273 0.000 2.665 120 G HA2 -0.315 3.645 3.960 0.001 0.000 0.326 120 G HA3 -0.315 3.645 3.960 0.001 0.000 0.326 120 G C -0.020 174.903 174.900 0.039 0.000 1.231 120 G CA 0.482 45.663 45.100 0.135 0.000 0.992 120 G HN 0.724 nan 8.290 nan 0.000 0.549 121 V N 1.518 121.435 119.914 0.005 0.000 2.352 121 V HA 0.471 4.592 4.120 0.001 0.000 0.253 121 V C 1.114 177.192 176.094 -0.026 0.000 1.083 121 V CA 1.108 63.372 62.300 -0.059 0.000 0.993 121 V CB 0.979 32.780 31.823 -0.037 0.000 1.111 121 V HN 0.780 nan 8.190 nan 0.000 0.490 122 S N 4.328 119.973 115.700 -0.093 0.000 3.324 122 S HA 0.132 4.603 4.470 0.001 0.000 0.229 122 S C 0.050 174.632 174.600 -0.029 0.000 1.417 122 S CA -0.282 57.925 58.200 0.012 0.000 1.211 122 S CB -1.008 62.269 63.200 0.129 0.000 1.157 122 S HN 0.899 nan 8.310 nan 0.000 0.491 123 D N 0.541 120.920 120.400 -0.034 0.000 4.303 123 D HA -0.134 4.506 4.640 0.001 0.000 0.230 123 D C 0.588 176.837 176.300 -0.084 0.000 1.172 123 D CA 0.661 54.637 54.000 -0.040 0.000 1.001 123 D CB -0.882 39.910 40.800 -0.013 0.000 0.641 123 D HN 0.502 nan 8.370 nan 0.000 0.296 124 A N 2.433 125.205 122.820 -0.080 0.000 2.259 124 A HA -0.118 4.202 4.320 0.001 0.000 0.212 124 A C 2.159 179.676 177.584 -0.112 0.000 1.178 124 A CA 1.828 53.807 52.037 -0.098 0.000 0.734 124 A CB -0.310 18.647 19.000 -0.072 0.000 0.774 124 A HN 0.811 nan 8.150 nan 0.000 0.481 125 S N -0.075 115.555 115.700 -0.116 0.000 2.393 125 S HA -0.207 4.263 4.470 0.001 0.000 0.234 125 S C 1.238 175.725 174.600 -0.188 0.000 1.064 125 S CA 0.863 58.979 58.200 -0.139 0.000 1.088 125 S CB -0.450 62.663 63.200 -0.144 0.000 0.939 125 S HN 0.500 nan 8.310 nan 0.000 0.448 126 R N 2.471 122.819 120.500 -0.253 0.000 2.370 126 R HA 0.320 4.661 4.340 0.001 0.000 0.309 126 R C 0.533 176.743 176.300 -0.150 0.000 1.059 126 R CA 0.227 56.158 56.100 -0.282 0.000 0.981 126 R CB 0.388 30.470 30.300 -0.362 0.000 0.972 126 R HN 0.490 nan 8.270 nan 0.000 0.437 127 T N 0.134 114.628 114.554 -0.099 0.000 2.771 127 T HA -0.005 4.346 4.350 0.001 0.000 0.290 127 T C 1.155 175.859 174.700 0.005 0.000 1.005 127 T CA -0.136 61.941 62.100 -0.038 0.000 0.944 127 T CB 0.749 69.607 68.868 -0.017 0.000 1.147 127 T HN 0.525 nan 8.240 nan 0.000 0.534 128 S N 0.675 116.395 115.700 0.033 0.000 2.851 128 S HA 0.281 4.752 4.470 0.001 0.000 0.227 128 S C 0.737 175.417 174.600 0.134 0.000 0.958 128 S CA -0.077 58.167 58.200 0.073 0.000 0.990 128 S CB -1.276 61.962 63.200 0.063 0.000 0.790 128 S HN 0.793 nan 8.310 nan 0.000 0.509 129 A N 1.557 124.474 122.820 0.161 0.000 2.770 129 A HA 0.324 4.644 4.320 0.001 0.000 0.292 129 A C 0.664 178.503 177.584 0.426 0.000 1.604 129 A CA -0.021 52.190 52.037 0.291 0.000 1.271 129 A CB -0.306 18.853 19.000 0.265 0.000 1.075 129 A HN 0.631 nan 8.150 nan 0.000 0.573 130 D N 0.627 121.235 120.400 0.347 0.000 2.640 130 D HA -0.052 4.589 4.640 0.001 0.000 0.120 130 D C 0.688 177.128 176.300 0.232 0.000 1.354 130 D CA 0.254 54.400 54.000 0.243 0.000 1.528 130 D CB -0.484 40.436 40.800 0.200 0.000 1.963 130 D HN 0.259 nan 8.370 nan 0.000 0.191 131 D N -0.380 120.159 120.400 0.231 0.000 2.408 131 D HA -0.068 4.572 4.640 0.001 0.000 0.248 131 D C 0.941 177.458 176.300 0.361 0.000 1.122 131 D CA 0.848 54.999 54.000 0.251 0.000 0.964 131 D CB 0.186 41.117 40.800 0.218 0.000 0.884 131 D HN 0.024 nan 8.370 nan 0.000 0.524 132 K N -0.634 119.985 120.400 0.365 0.000 2.306 132 K HA 0.105 4.425 4.320 0.001 0.000 0.200 132 K C 1.533 178.431 176.600 0.497 0.000 1.083 132 K CA 0.560 57.074 56.287 0.379 0.000 0.959 132 K CB 0.076 32.789 32.500 0.355 0.000 0.994 132 K HN 0.432 nan 8.250 nan 0.000 0.492 133 W N -1.006 120.455 121.300 0.268 0.000 3.184 133 W HA 0.198 4.859 4.660 0.001 0.000 0.182 133 W C 0.977 177.661 176.519 0.275 0.000 0.992 133 W CA -0.264 57.238 57.345 0.261 0.000 1.342 133 W CB -0.550 29.005 29.460 0.157 0.000 0.673 133 W HN -0.241 nan 8.180 nan 0.000 0.830 134 L N 2.688 123.392 121.223 -0.865 0.000 2.046 134 L HA -0.036 4.305 4.340 0.001 0.000 0.208 134 L C -0.478 176.238 176.870 -0.257 0.000 1.077 134 L CA 2.188 56.554 54.840 -0.790 0.000 0.747 134 L CB -2.081 39.659 42.059 -0.532 0.000 0.896 134 L HN -0.164 nan 8.230 nan 0.000 0.432 135 P HA -0.183 nan 4.420 nan 0.000 0.216 135 P C 2.085 179.270 177.300 -0.192 0.000 1.153 135 P CA 1.150 64.016 63.100 -0.389 0.000 0.848 135 P CB -0.005 31.306 31.700 -0.648 0.000 0.787 136 L N -1.982 119.294 121.223 0.089 0.000 1.989 136 L HA -0.258 4.082 4.340 0.001 0.000 0.211 136 L C 2.487 179.525 176.870 0.280 0.000 1.071 136 L CA 1.810 56.866 54.840 0.359 0.000 0.749 136 L CB -0.928 41.486 42.059 0.593 0.000 0.890 136 L HN -0.090 nan 8.230 nan 0.000 0.431 137 Y N 0.440 120.813 120.300 0.121 0.000 2.014 137 Y HA -0.380 4.171 4.550 0.001 0.000 0.272 137 Y C 2.427 178.406 175.900 0.132 0.000 1.164 137 Y CA 2.416 60.575 58.100 0.100 0.000 1.114 137 Y CB -0.629 37.831 38.460 -0.001 0.000 0.961 137 Y HN 0.134 nan 8.280 nan 0.000 0.489 138 L N -0.739 120.632 121.223 0.246 0.000 2.051 138 L HA -0.324 4.017 4.340 0.001 0.000 0.214 138 L C 2.432 179.502 176.870 0.334 0.000 1.076 138 L CA 1.678 56.678 54.840 0.267 0.000 0.758 138 L CB -0.707 41.411 42.059 0.099 0.000 0.890 138 L HN 0.333 nan 8.230 nan 0.000 0.433 139 L N -1.071 120.283 121.223 0.219 0.000 2.044 139 L HA -0.065 4.275 4.340 0.001 0.000 0.205 139 L C 2.726 179.800 176.870 0.339 0.000 1.075 139 L CA 1.310 56.302 54.840 0.254 0.000 0.747 139 L CB -1.230 40.914 42.059 0.141 0.000 0.903 139 L HN 0.266 nan 8.230 nan 0.000 0.435 140 G N 0.328 109.294 108.800 0.276 0.000 2.503 140 G HA2 -0.279 3.681 3.960 0.001 0.000 0.221 140 G HA3 -0.279 3.681 3.960 0.001 0.000 0.221 140 G C 1.647 176.677 174.900 0.216 0.000 1.131 140 G CA 0.955 46.225 45.100 0.284 0.000 0.756 140 G HN 0.247 nan 8.290 nan 0.000 0.572 141 L N -1.062 120.240 121.223 0.132 0.000 2.131 141 L HA -0.095 4.245 4.340 0.001 0.000 0.210 141 L C 2.502 179.623 176.870 0.420 0.000 1.092 141 L CA 1.302 56.200 54.840 0.097 0.000 0.759 141 L CB -0.446 41.531 42.059 -0.137 0.000 0.903 141 L HN 0.430 nan 8.230 nan 0.000 0.435 142 Y N 0.750 121.308 120.300 0.429 0.000 2.151 142 Y HA -0.378 4.172 4.550 0.001 0.000 0.284 142 Y C 2.907 178.975 175.900 0.280 0.000 1.166 142 Y CA 1.718 60.082 58.100 0.439 0.000 1.163 142 Y CB -0.028 38.665 38.460 0.390 0.000 0.974 142 Y HN 0.045 nan 8.280 nan 0.000 0.511 143 R N -0.039 120.493 120.500 0.054 0.000 2.070 143 R HA -0.161 4.180 4.340 0.001 0.000 0.233 143 R C 1.953 178.266 176.300 0.021 0.000 1.137 143 R CA 2.171 58.222 56.100 -0.080 0.000 0.945 143 R CB -0.563 29.755 30.300 0.029 0.000 0.845 143 R HN 0.337 nan 8.270 nan 0.000 0.430 144 V N 0.476 120.486 119.914 0.159 0.000 2.720 144 V HA -0.120 4.000 4.120 0.001 0.000 0.256 144 V C 2.321 178.530 176.094 0.193 0.000 1.082 144 V CA 1.761 64.187 62.300 0.210 0.000 1.101 144 V CB -0.937 31.062 31.823 0.292 0.000 0.693 144 V HN 0.646 nan 8.190 nan 0.000 0.479 145 G N 0.105 109.020 108.800 0.193 0.000 2.418 145 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 145 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 145 G C 1.764 176.672 174.900 0.013 0.000 1.158 145 G CA 0.455 45.598 45.100 0.072 0.000 0.771 145 G HN 0.435 nan 8.290 nan 0.000 0.545 146 R N -0.319 120.175 120.500 -0.010 0.000 2.235 146 R HA 0.044 4.385 4.340 0.001 0.000 0.213 146 R C 1.440 177.742 176.300 0.004 0.000 1.059 146 R CA 0.397 56.483 56.100 -0.024 0.000 0.997 146 R CB -0.322 29.917 30.300 -0.101 0.000 0.884 146 R HN 0.297 nan 8.270 nan 0.000 0.462 147 T N -0.452 114.121 114.554 0.031 0.000 2.726 147 T HA -0.004 4.347 4.350 0.001 0.000 0.294 147 T C 0.911 175.670 174.700 0.099 0.000 1.013 147 T CA 0.026 62.159 62.100 0.055 0.000 0.996 147 T CB 1.181 70.101 68.868 0.086 0.000 1.016 147 T HN 0.036 nan 8.240 nan 0.000 0.529 148 Q N -0.206 119.643 119.800 0.082 0.000 2.577 148 Q HA 0.292 4.633 4.340 0.001 0.000 0.242 148 Q C 0.151 176.250 176.000 0.165 0.000 0.818 148 Q CA 0.640 56.514 55.803 0.119 0.000 0.962 148 Q CB 0.493 29.256 28.738 0.042 0.000 1.272 148 Q HN 0.604 nan 8.270 nan 0.000 0.593 149 M N 0.312 119.753 119.600 -0.266 0.000 2.849 149 M HA 0.359 4.839 4.480 0.001 0.000 0.299 149 M C -1.909 173.186 176.300 -2.009 0.000 1.223 149 M CA -2.038 52.889 55.300 -0.622 0.000 0.856 149 M CB -0.343 32.092 32.600 -0.274 0.000 1.680 149 M HN -0.292 nan 8.290 nan 0.000 0.506 150 P HA -0.169 nan 4.420 nan 0.000 0.233 150 P C 0.857 177.859 177.300 -0.496 0.000 1.157 150 P CA 1.267 63.921 63.100 -0.744 0.000 0.764 150 P CB -0.228 31.392 31.700 -0.134 0.000 0.798 151 E N -0.887 118.954 120.200 -0.599 0.000 2.285 151 E HA -0.182 4.168 4.350 0.001 0.000 0.194 151 E C 1.345 177.850 176.600 -0.157 0.000 0.997 151 E CA 0.570 56.804 56.400 -0.276 0.000 0.845 151 E CB -0.198 29.375 29.700 -0.211 0.000 0.782 151 E HN 0.307 nan 8.360 nan 0.000 0.491 152 Y N -0.047 120.273 120.300 0.033 0.000 2.049 152 Y HA -0.116 4.435 4.550 0.001 0.000 0.277 152 Y C 2.174 178.111 175.900 0.062 0.000 1.143 152 Y CA 1.014 59.144 58.100 0.050 0.000 1.115 152 Y CB -1.057 37.427 38.460 0.039 0.000 0.975 152 Y HN -0.134 nan 8.280 nan 0.000 0.487 153 R N 0.587 121.367 120.500 0.467 0.000 2.316 153 R HA -0.012 4.329 4.340 0.001 0.000 0.202 153 R C 1.954 178.339 176.300 0.142 0.000 1.029 153 R CA 0.925 57.181 56.100 0.259 0.000 1.018 153 R CB -0.294 30.152 30.300 0.243 0.000 0.888 153 R HN 0.463 nan 8.270 nan 0.000 0.471 154 K N 0.159 120.620 120.400 0.101 0.000 2.067 154 K HA -0.004 4.316 4.320 0.001 0.000 0.203 154 K C 1.605 178.267 176.600 0.104 0.000 1.048 154 K CA 1.281 57.609 56.287 0.068 0.000 0.954 154 K CB 0.067 32.577 32.500 0.016 0.000 0.737 154 K HN -0.196 nan 8.250 nan 0.000 0.444 155 K N 0.397 120.867 120.400 0.116 0.000 2.152 155 K HA -0.028 4.292 4.320 0.001 0.000 0.206 155 K C 1.927 178.656 176.600 0.213 0.000 1.048 155 K CA 1.221 57.607 56.287 0.165 0.000 0.933 155 K CB -0.181 32.404 32.500 0.142 0.000 0.721 155 K HN 0.183 nan 8.250 nan 0.000 0.447 156 L N -0.221 121.110 121.223 0.179 0.000 2.034 156 L HA -0.072 4.268 4.340 0.001 0.000 0.203 156 L C 2.338 179.284 176.870 0.127 0.000 1.074 156 L CA 1.110 56.045 54.840 0.158 0.000 0.748 156 L CB -0.244 41.914 42.059 0.165 0.000 0.905 156 L HN 0.289 nan 8.230 nan 0.000 0.439 157 M N -0.251 119.412 119.600 0.105 0.000 2.146 157 M HA -0.314 4.166 4.480 0.001 0.000 0.256 157 M C 1.458 177.805 176.300 0.077 0.000 1.075 157 M CA 2.252 57.598 55.300 0.077 0.000 1.082 157 M CB -0.300 32.335 32.600 0.058 0.000 1.355 157 M HN 0.321 nan 8.290 nan 0.000 0.402 158 D N -0.470 119.988 120.400 0.097 0.000 2.120 158 D HA -0.001 4.640 4.640 0.001 0.000 0.202 158 D C 1.705 178.015 176.300 0.017 0.000 0.972 158 D CA 1.485 55.543 54.000 0.096 0.000 0.837 158 D CB -0.680 40.215 40.800 0.160 0.000 0.989 158 D HN 0.536 nan 8.370 nan 0.000 0.469 159 G N 0.701 109.505 108.800 0.007 0.000 3.094 159 G HA2 0.117 4.078 3.960 0.001 0.000 0.208 159 G HA3 0.117 4.078 3.960 0.001 0.000 0.208 159 G C 1.198 176.012 174.900 -0.144 0.000 1.189 159 G CA 0.360 45.248 45.100 -0.354 0.000 0.856 159 G HN 0.287 nan 8.290 nan 0.000 0.510 160 L N -2.675 118.550 121.223 0.004 0.000 2.803 160 L HA 0.315 4.656 4.340 0.001 0.000 0.246 160 L C 1.935 178.857 176.870 0.086 0.000 1.100 160 L CA 1.265 56.184 54.840 0.132 0.000 0.919 160 L CB -0.276 41.916 42.059 0.223 0.000 1.285 160 L HN -0.036 nan 8.230 nan 0.000 0.522 161 T N -3.956 110.618 114.554 0.033 0.000 3.148 161 T HA 0.096 4.446 4.350 0.001 0.000 0.253 161 T C 1.411 176.114 174.700 0.005 0.000 1.134 161 T CA 0.596 62.710 62.100 0.024 0.000 1.051 161 T CB -0.777 68.106 68.868 0.024 0.000 0.959 161 T HN 0.425 nan 8.240 nan 0.000 0.525 162 N N 0.775 119.458 118.700 -0.027 0.000 2.395 162 N HA 0.001 4.741 4.740 0.001 0.000 0.175 162 N C 1.473 177.010 175.510 0.045 0.000 1.029 162 N CA 0.603 53.627 53.050 -0.043 0.000 0.897 162 N CB 0.242 38.590 38.487 -0.232 0.000 0.991 162 N HN 0.439 nan 8.380 nan 0.000 0.441 163 Q N -0.194 119.674 119.800 0.112 0.000 2.302 163 Q HA 0.156 4.496 4.340 0.001 0.000 0.202 163 Q C 2.048 178.073 176.000 0.042 0.000 0.936 163 Q CA 0.314 56.230 55.803 0.189 0.000 0.886 163 Q CB -0.478 28.504 28.738 0.406 0.000 0.986 163 Q HN 0.236 nan 8.270 nan 0.000 0.487 164 C N 1.529 120.833 119.300 0.007 0.000 2.400 164 C HA -0.112 4.349 4.460 0.001 0.000 0.291 164 C C 1.275 176.246 174.990 -0.031 0.000 1.372 164 C CA 0.172 59.167 59.018 -0.039 0.000 1.800 164 C CB -1.001 26.730 27.740 -0.016 0.000 1.869 164 C HN 0.335 nan 8.230 nan 0.000 0.533 165 K N 0.766 121.164 120.400 -0.003 0.000 2.412 165 K HA 0.080 4.401 4.320 0.001 0.000 0.284 165 K C 0.895 177.492 176.600 -0.006 0.000 1.046 165 K CA 0.215 56.501 56.287 -0.002 0.000 0.999 165 K CB 0.206 32.712 32.500 0.010 0.000 0.941 165 K HN 0.169 nan 8.250 nan 0.000 0.474 166 M N 1.793 121.383 119.600 -0.017 0.000 2.872 166 M HA -0.311 4.170 4.480 0.001 0.000 0.170 166 M C 0.420 176.699 176.300 -0.036 0.000 0.663 166 M CA 1.603 56.894 55.300 -0.016 0.000 0.650 166 M CB -1.960 30.641 32.600 0.001 0.000 2.358 166 M HN 0.698 nan 8.290 nan 0.000 0.271 167 I N -1.903 118.625 120.570 -0.070 0.000 3.818 167 I HA 0.262 4.432 4.170 0.001 0.000 0.242 167 I C 1.164 177.142 176.117 -0.231 0.000 1.111 167 I CA 0.767 61.974 61.300 -0.156 0.000 1.576 167 I CB 0.244 38.116 38.000 -0.212 0.000 1.572 167 I HN 0.408 nan 8.210 nan 0.000 0.450 168 N N 2.320 120.862 118.700 -0.262 0.000 3.535 168 N HA -0.137 4.603 4.740 0.001 0.000 0.261 168 N C -1.295 174.098 175.510 -0.196 0.000 1.045 168 N CA 0.606 53.552 53.050 -0.172 0.000 0.674 168 N CB -0.839 37.584 38.487 -0.107 0.000 1.194 168 N HN 0.749 nan 8.380 nan 0.000 0.596 169 E N 1.309 121.358 120.200 -0.252 0.000 2.430 169 E HA 0.124 4.474 4.350 0.001 0.000 0.291 169 E C -0.580 175.894 176.600 -0.211 0.000 1.100 169 E CA -0.656 55.630 56.400 -0.190 0.000 0.610 169 E CB 0.002 29.595 29.700 -0.177 0.000 1.222 169 E HN 0.425 nan 8.360 nan 0.000 0.407 170 Q N -0.765 118.982 119.800 -0.088 0.000 0.436 170 Q HA -0.147 4.193 4.340 0.001 0.000 0.255 170 Q C -1.065 174.993 176.000 0.097 0.000 1.089 170 Q CA 0.441 56.269 55.803 0.042 0.000 0.356 170 Q CB -0.823 27.935 28.738 0.033 0.000 5.435 170 Q HN 0.525 nan 8.270 nan 0.000 0.300 171 F N 0.267 120.224 119.950 0.011 0.000 2.321 171 F HA 0.420 4.947 4.527 0.001 0.000 0.318 171 F C 1.361 177.163 175.800 0.003 0.000 1.129 171 F CA 0.722 58.754 58.000 0.054 0.000 1.074 171 F CB 1.113 40.157 39.000 0.072 0.000 1.432 171 F HN 0.691 nan 8.300 nan 0.000 0.502 172 E N -0.056 119.221 120.200 -1.538 0.000 3.902 172 E HA 0.192 4.542 4.350 0.001 0.000 0.247 172 E C -2.218 173.884 176.600 -0.831 0.000 1.284 172 E CA -0.201 55.620 56.400 -0.965 0.000 1.773 172 E CB 0.266 29.556 29.700 -0.683 0.000 1.684 172 E HN 0.433 nan 8.360 nan 0.000 0.762 173 P HA 0.098 nan 4.420 nan 0.000 0.336 173 P C 0.295 177.761 177.300 0.278 0.000 1.435 173 P CA 0.685 63.681 63.100 -0.173 0.000 0.860 173 P CB 0.769 32.476 31.700 0.013 0.000 2.095 174 L N -3.453 118.022 121.223 0.420 0.000 1.508 174 L HA 0.251 4.591 4.340 0.001 0.000 0.102 174 L C 0.799 177.795 176.870 0.209 0.000 1.464 174 L CA -0.083 54.961 54.840 0.339 0.000 1.110 174 L CB -1.308 40.862 42.059 0.185 0.000 2.263 174 L HN 0.038 nan 8.230 nan 0.000 0.455 175 V N 4.615 124.620 119.914 0.152 0.000 2.434 175 V HA 0.164 4.285 4.120 0.001 0.000 0.281 175 V C -1.114 175.030 176.094 0.083 0.000 1.005 175 V CA -0.768 61.581 62.300 0.082 0.000 1.089 175 V CB 0.395 32.247 31.823 0.047 0.000 0.978 175 V HN 0.237 nan 8.190 nan 0.000 0.474 176 P HA -0.170 nan 4.420 nan 0.000 0.205 176 P C 0.586 177.860 177.300 -0.044 0.000 1.046 176 P CA 1.899 64.985 63.100 -0.023 0.000 0.968 176 P CB 0.333 31.973 31.700 -0.101 0.000 0.753 177 E N -4.966 115.136 120.200 -0.163 0.000 2.920 177 E HA 0.396 4.747 4.350 0.001 0.000 0.103 177 E C -0.226 176.242 176.600 -0.219 0.000 1.669 177 E CA 0.152 56.419 56.400 -0.221 0.000 0.977 177 E CB 0.241 29.774 29.700 -0.278 0.000 1.816 177 E HN 0.230 nan 8.360 nan 0.000 0.671 178 G N 0.559 109.218 108.800 -0.236 0.000 2.205 178 G HA2 -0.175 3.785 3.960 0.001 0.000 0.180 178 G HA3 -0.175 3.785 3.960 0.001 0.000 0.180 178 G C -0.244 174.579 174.900 -0.128 0.000 1.004 178 G CA 0.161 45.166 45.100 -0.158 0.000 0.670 178 G HN 0.347 nan 8.290 nan 0.000 0.496 179 R N -0.680 119.720 120.500 -0.166 0.000 3.125 179 R HA -0.168 4.173 4.340 0.001 0.000 0.258 179 R C 0.482 176.674 176.300 -0.181 0.000 0.968 179 R CA 1.390 57.393 56.100 -0.161 0.000 0.656 179 R CB -1.498 28.756 30.300 -0.078 0.000 1.251 179 R HN 0.673 nan 8.270 nan 0.000 0.428 180 D N -1.034 119.205 120.400 -0.268 0.000 2.315 180 D HA 0.035 4.675 4.640 0.001 0.000 0.272 180 D C 1.137 177.263 176.300 -0.288 0.000 1.238 180 D CA 0.374 54.240 54.000 -0.223 0.000 1.160 180 D CB -0.122 40.588 40.800 -0.150 0.000 1.780 180 D HN 0.073 nan 8.370 nan 0.000 0.484 181 I N 0.907 121.242 120.570 -0.391 0.000 2.058 181 I HA -0.047 4.124 4.170 0.001 0.000 0.235 181 I C 1.893 177.836 176.117 -0.290 0.000 1.053 181 I CA 1.680 62.819 61.300 -0.267 0.000 1.313 181 I CB -0.856 37.083 38.000 -0.101 0.000 1.039 181 I HN 0.257 nan 8.210 nan 0.000 0.396 182 F N -1.006 118.669 119.950 -0.458 0.000 2.661 182 F HA 0.427 4.954 4.527 0.001 0.000 0.306 182 F C 0.802 176.101 175.800 -0.834 0.000 1.094 182 F CA -0.619 56.754 58.000 -1.046 0.000 1.254 182 F CB -1.026 37.083 39.000 -1.485 0.000 1.040 182 F HN -0.088 nan 8.300 nan 0.000 0.562 183 D N 0.926 120.820 120.400 -0.843 0.000 2.363 183 D HA -0.038 4.603 4.640 0.001 0.000 0.226 183 D C 2.108 178.306 176.300 -0.169 0.000 1.020 183 D CA 0.585 54.301 54.000 -0.473 0.000 0.892 183 D CB 0.100 40.628 40.800 -0.454 0.000 0.900 183 D HN 0.309 nan 8.370 nan 0.000 0.531 184 V N -0.398 119.428 119.914 -0.147 0.000 2.535 184 V HA -0.127 3.994 4.120 0.001 0.000 0.246 184 V C 1.816 178.030 176.094 0.200 0.000 1.045 184 V CA 0.562 62.886 62.300 0.040 0.000 1.058 184 V CB -0.604 31.265 31.823 0.076 0.000 0.689 184 V HN 0.258 nan 8.190 nan 0.000 0.461 185 W N 1.658 122.946 121.300 -0.019 0.000 2.292 185 W HA -0.191 4.469 4.660 0.001 0.000 0.304 185 W C 2.539 179.110 176.519 0.088 0.000 1.228 185 W CA 1.466 58.714 57.345 -0.161 0.000 1.241 185 W CB -1.751 27.425 29.460 -0.472 0.000 1.142 185 W HN 0.355 nan 8.180 nan 0.000 0.520 186 G N -0.169 108.908 108.800 0.462 0.000 2.469 186 G HA2 -0.339 3.621 3.960 0.001 0.000 0.219 186 G HA3 -0.339 3.621 3.960 0.001 0.000 0.219 186 G C 1.348 176.414 174.900 0.278 0.000 1.150 186 G CA 1.240 46.603 45.100 0.440 0.000 0.763 186 G HN 0.381 nan 8.290 nan 0.000 0.561 187 N N 0.331 119.157 118.700 0.210 0.000 2.571 187 N HA 0.011 4.752 4.740 0.001 0.000 0.189 187 N C -0.020 175.573 175.510 0.138 0.000 1.154 187 N CA -0.023 53.115 53.050 0.147 0.000 0.907 187 N CB 0.170 38.722 38.487 0.109 0.000 0.977 187 N HN 0.159 nan 8.380 nan 0.000 0.449 188 D N -0.098 120.406 120.400 0.173 0.000 2.411 188 D HA 0.008 4.648 4.640 0.001 0.000 0.225 188 D C 0.799 177.185 176.300 0.144 0.000 1.156 188 D CA -0.036 54.050 54.000 0.145 0.000 0.874 188 D CB 1.026 41.897 40.800 0.119 0.000 1.034 188 D HN 0.060 nan 8.370 nan 0.000 0.502 189 S N 4.157 119.919 115.700 0.103 0.000 2.389 189 S HA -0.241 4.229 4.470 0.001 0.000 0.231 189 S C 1.393 176.032 174.600 0.064 0.000 1.052 189 S CA 1.463 59.708 58.200 0.076 0.000 1.053 189 S CB 0.001 63.245 63.200 0.073 0.000 0.886 189 S HN 0.532 nan 8.310 nan 0.000 0.456 190 N N -0.674 118.078 118.700 0.087 0.000 2.416 190 N HA 0.029 4.770 4.740 0.001 0.000 0.177 190 N C 1.347 176.909 175.510 0.086 0.000 1.036 190 N CA 0.938 54.032 53.050 0.073 0.000 0.901 190 N CB -0.426 38.117 38.487 0.094 0.000 0.976 190 N HN 0.714 nan 8.380 nan 0.000 0.444 191 Y N 2.011 122.284 120.300 -0.046 0.000 2.130 191 Y HA -0.219 4.331 4.550 0.001 0.000 0.287 191 Y C 2.728 178.539 175.900 -0.147 0.000 1.124 191 Y CA 2.193 60.234 58.100 -0.099 0.000 1.118 191 Y CB -0.567 37.825 38.460 -0.112 0.000 0.994 191 Y HN 0.102 nan 8.280 nan 0.000 0.497 192 T N -1.081 113.338 114.554 -0.226 0.000 2.624 192 T HA -0.338 4.013 4.350 0.001 0.000 0.268 192 T C 1.817 176.328 174.700 -0.316 0.000 1.041 192 T CA 2.136 63.991 62.100 -0.408 0.000 1.159 192 T CB -0.709 68.045 68.868 -0.191 0.000 0.863 192 T HN 0.293 nan 8.240 nan 0.000 0.434 193 K N 0.550 120.886 120.400 -0.107 0.000 2.228 193 K HA -0.038 4.282 4.320 0.001 0.000 0.205 193 K C 2.140 178.760 176.600 0.034 0.000 1.045 193 K CA 1.659 57.984 56.287 0.063 0.000 0.931 193 K CB -0.418 32.139 32.500 0.095 0.000 0.727 193 K HN 0.569 nan 8.250 nan 0.000 0.458 194 I N -0.462 120.037 120.570 -0.118 0.000 2.339 194 I HA -0.205 3.965 4.170 0.001 0.000 0.245 194 I C 2.182 178.119 176.117 -0.299 0.000 1.096 194 I CA 0.723 61.938 61.300 -0.142 0.000 1.408 194 I CB -0.367 37.577 38.000 -0.093 0.000 1.092 194 I HN 0.031 nan 8.210 nan 0.000 0.423 195 V N 0.285 119.930 119.914 -0.449 0.000 2.392 195 V HA -0.248 3.873 4.120 0.001 0.000 0.249 195 V C 2.568 178.454 176.094 -0.346 0.000 1.059 195 V CA 1.863 63.932 62.300 -0.385 0.000 1.051 195 V CB -1.283 30.253 31.823 -0.478 0.000 0.658 195 V HN 0.324 nan 8.190 nan 0.000 0.455 196 A N 0.738 123.264 122.820 -0.490 0.000 1.902 196 A HA 0.060 4.380 4.320 0.001 0.000 0.217 196 A C 2.556 179.740 177.584 -0.667 0.000 1.181 196 A CA 2.569 54.094 52.037 -0.854 0.000 0.623 196 A CB -1.215 16.857 19.000 -1.547 0.000 0.818 196 A HN 1.074 nan 8.150 nan 0.000 0.443 197 A N -0.558 122.143 122.820 -0.198 0.000 1.902 197 A HA 0.011 4.332 4.320 0.001 0.000 0.217 197 A C 2.242 179.673 177.584 -0.256 0.000 1.181 197 A CA 1.815 53.806 52.037 -0.077 0.000 0.623 197 A CB -0.923 17.938 19.000 -0.231 0.000 0.818 197 A HN 0.383 nan 8.150 nan 0.000 0.443 198 V N 0.318 120.039 119.914 -0.322 0.000 2.261 198 V HA -0.273 3.848 4.120 0.001 0.000 0.246 198 V C 2.341 178.403 176.094 -0.053 0.000 1.047 198 V CA 2.491 64.629 62.300 -0.270 0.000 1.015 198 V CB -0.928 30.806 31.823 -0.148 0.000 0.642 198 V HN 0.653 nan 8.190 nan 0.000 0.446 199 D N -0.426 119.956 120.400 -0.030 0.000 2.106 199 D HA -0.274 4.367 4.640 0.001 0.000 0.191 199 D C 2.173 178.544 176.300 0.118 0.000 0.997 199 D CA 2.149 56.210 54.000 0.100 0.000 0.834 199 D CB -0.207 40.627 40.800 0.056 0.000 0.956 199 D HN 0.361 nan 8.370 nan 0.000 0.448 200 M N -1.091 118.416 119.600 -0.155 0.000 2.213 200 M HA -0.123 4.358 4.480 0.001 0.000 0.263 200 M C 1.757 178.203 176.300 0.244 0.000 1.062 200 M CA 1.150 56.464 55.300 0.022 0.000 1.105 200 M CB -0.146 32.375 32.600 -0.131 0.000 1.385 200 M HN 0.151 nan 8.290 nan 0.000 0.417 201 F N 0.282 120.243 119.950 0.018 0.000 2.098 201 F HA -0.098 4.430 4.527 0.001 0.000 0.294 201 F C 1.320 177.232 175.800 0.188 0.000 1.107 201 F CA 1.732 59.773 58.000 0.068 0.000 1.234 201 F CB -0.378 38.438 39.000 -0.305 0.000 1.002 201 F HN 0.047 nan 8.300 nan 0.000 0.472 202 F N -1.119 119.076 119.950 0.408 0.000 2.802 202 F HA -0.050 4.477 4.527 0.001 0.000 0.300 202 F C 2.082 177.977 175.800 0.159 0.000 1.168 202 F CA 0.503 58.676 58.000 0.287 0.000 1.433 202 F CB -0.461 38.733 39.000 0.324 0.000 1.115 202 F HN 0.180 nan 8.300 nan 0.000 0.582 203 H N -0.064 119.127 119.070 0.201 0.000 2.384 203 H HA -0.122 4.434 4.556 0.001 0.000 0.300 203 H C 2.242 177.507 175.328 -0.105 0.000 1.057 203 H CA 1.394 57.494 56.048 0.086 0.000 1.370 203 H CB 0.147 29.982 29.762 0.120 0.000 1.417 203 H HN 0.137 nan 8.280 nan 0.000 0.527 204 M N -0.097 119.405 119.600 -0.164 0.000 2.132 204 M HA 0.013 4.494 4.480 0.001 0.000 0.263 204 M C -0.131 175.670 176.300 -0.832 0.000 1.065 204 M CA 1.470 56.344 55.300 -0.709 0.000 1.122 204 M CB 0.026 31.860 32.600 -1.278 0.000 1.365 204 M HN 0.184 nan 8.290 nan 0.000 0.411 205 F N 0.384 120.213 119.950 -0.201 0.000 2.732 205 F HA 0.373 4.900 4.527 0.001 0.000 0.312 205 F C 1.008 176.839 175.800 0.051 0.000 1.240 205 F CA -0.520 57.428 58.000 -0.086 0.000 1.211 205 F CB -0.654 38.287 39.000 -0.099 0.000 1.331 205 F HN 0.015 nan 8.300 nan 0.000 0.537 206 K N 0.246 120.676 120.400 0.051 0.000 2.304 206 K HA -0.227 4.094 4.320 0.001 0.000 0.204 206 K C 1.812 178.455 176.600 0.071 0.000 1.044 206 K CA 1.317 57.624 56.287 0.033 0.000 0.932 206 K CB 0.055 32.502 32.500 -0.087 0.000 0.735 206 K HN 0.434 nan 8.250 nan 0.000 0.468 207 K N -0.196 120.270 120.400 0.110 0.000 2.128 207 K HA -0.029 4.291 4.320 0.001 0.000 0.202 207 K C 0.788 177.444 176.600 0.094 0.000 1.050 207 K CA -0.023 56.311 56.287 0.079 0.000 0.966 207 K CB -0.136 32.403 32.500 0.066 0.000 0.759 207 K HN 0.247 nan 8.250 nan 0.000 0.454 208 H N 2.616 121.739 119.070 0.088 0.000 3.187 208 H HA -0.138 4.418 4.556 0.001 0.000 0.311 208 H C 0.701 175.993 175.328 -0.060 0.000 0.986 208 H CA 1.332 57.421 56.048 0.068 0.000 1.323 208 H CB 0.781 30.686 29.762 0.238 0.000 1.220 208 H HN 0.330 nan 8.280 nan 0.000 0.591 209 E N 2.541 122.478 120.200 -0.438 0.000 2.130 209 E HA -0.162 4.188 4.350 0.001 0.000 0.196 209 E C 1.971 178.482 176.600 -0.149 0.000 0.998 209 E CA 1.718 57.968 56.400 -0.251 0.000 0.806 209 E CB -0.345 29.187 29.700 -0.280 0.000 0.738 209 E HN 0.415 nan 8.360 nan 0.000 0.459 210 C N 0.722 120.091 119.300 0.114 0.000 2.618 210 C HA 0.379 4.839 4.460 0.001 0.000 0.264 210 C C 2.548 177.038 174.990 -0.835 0.000 1.334 210 C CA 0.046 58.903 59.018 -0.269 0.000 1.731 210 C CB -1.022 26.818 27.740 0.167 0.000 1.852 210 C HN 0.616 nan 8.230 nan 0.000 0.566 211 A N 1.379 123.700 122.820 -0.832 0.000 2.272 211 A HA -0.125 4.196 4.320 0.001 0.000 0.213 211 A C 2.086 179.390 177.584 -0.467 0.000 1.183 211 A CA 1.743 53.108 52.037 -1.121 0.000 0.719 211 A CB -0.492 18.291 19.000 -0.363 0.000 0.771 211 A HN 0.719 nan 8.150 nan 0.000 0.484 212 S N -1.410 114.063 115.700 -0.378 0.000 2.555 212 S HA 0.014 4.485 4.470 0.001 0.000 0.230 212 S C 1.294 175.905 174.600 0.018 0.000 0.978 212 S CA 0.330 58.443 58.200 -0.145 0.000 0.934 212 S CB -0.851 62.255 63.200 -0.158 0.000 0.766 212 S HN 0.568 nan 8.310 nan 0.000 0.533 213 F N 1.928 121.879 119.950 0.001 0.000 2.641 213 F HA 0.135 4.663 4.527 0.001 0.000 0.298 213 F C 2.493 178.437 175.800 0.239 0.000 1.146 213 F CA -0.051 58.043 58.000 0.157 0.000 1.464 213 F CB -0.027 39.126 39.000 0.255 0.000 1.101 213 F HN 0.147 nan 8.300 nan 0.000 0.585 214 R N -0.860 119.870 120.500 0.384 0.000 2.307 214 R HA -0.142 4.199 4.340 0.001 0.000 0.199 214 R C 1.689 178.158 176.300 0.281 0.000 1.000 214 R CA 0.329 56.628 56.100 0.331 0.000 1.023 214 R CB -0.581 29.889 30.300 0.284 0.000 0.908 214 R HN 0.415 nan 8.270 nan 0.000 0.473 215 Y N 0.858 121.277 120.300 0.198 0.000 2.181 215 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 215 Y C 1.853 177.842 175.900 0.150 0.000 1.179 215 Y CA 1.949 60.143 58.100 0.157 0.000 1.179 215 Y CB -0.080 38.472 38.460 0.153 0.000 0.973 215 Y HN 0.032 nan 8.280 nan 0.000 0.519 216 G N -2.782 106.211 108.800 0.322 0.000 3.441 216 G HA2 0.021 3.981 3.960 0.001 0.000 0.263 216 G HA3 0.021 3.981 3.960 0.001 0.000 0.263 216 G C 1.046 176.083 174.900 0.228 0.000 1.014 216 G CA 0.456 45.692 45.100 0.227 0.000 0.833 216 G HN 0.318 nan 8.290 nan 0.000 0.514 217 T N 0.311 115.006 114.554 0.235 0.000 3.060 217 T HA 0.211 4.562 4.350 0.001 0.000 0.249 217 T C 1.977 176.801 174.700 0.207 0.000 1.079 217 T CA -0.062 62.180 62.100 0.236 0.000 1.013 217 T CB -0.014 68.976 68.868 0.202 0.000 0.975 217 T HN 0.267 nan 8.240 nan 0.000 0.518 218 I N 1.527 122.191 120.570 0.157 0.000 2.500 218 I HA -0.017 4.153 4.170 0.001 0.000 0.252 218 I C 1.810 177.997 176.117 0.115 0.000 1.142 218 I CA 0.903 62.289 61.300 0.144 0.000 1.451 218 I CB 0.199 38.253 38.000 0.090 0.000 1.093 218 I HN 0.122 nan 8.210 nan 0.000 0.430 219 V N -1.836 118.114 119.914 0.059 0.000 3.593 219 V HA -0.003 4.117 4.120 0.001 0.000 0.275 219 V C 1.607 177.746 176.094 0.075 0.000 1.237 219 V CA 1.261 63.575 62.300 0.023 0.000 1.194 219 V CB -0.705 31.075 31.823 -0.071 0.000 0.949 219 V HN 0.372 nan 8.190 nan 0.000 0.467 220 S N 0.284 116.085 115.700 0.168 0.000 2.497 220 S HA 0.199 4.670 4.470 0.001 0.000 0.221 220 S C 1.275 175.950 174.600 0.124 0.000 1.037 220 S CA -0.323 58.009 58.200 0.220 0.000 0.920 220 S CB -0.130 63.243 63.200 0.287 0.000 0.800 220 S HN 0.744 nan 8.310 nan 0.000 0.505 221 R N 0.478 121.022 120.500 0.073 0.000 2.296 221 R HA 0.178 4.519 4.340 0.001 0.000 0.323 221 R C -0.791 175.411 176.300 -0.164 0.000 1.067 221 R CA 0.179 56.076 56.100 -0.339 0.000 0.946 221 R CB -0.587 29.612 30.300 -0.168 0.000 0.991 221 R HN 0.429 nan 8.270 nan 0.000 0.448 222 F N 1.186 120.969 119.950 -0.278 0.000 3.058 222 F HA -0.283 4.245 4.527 0.001 0.000 0.295 222 F C 0.371 176.127 175.800 -0.072 0.000 0.875 222 F CA 0.777 58.680 58.000 -0.161 0.000 1.150 222 F CB -0.884 38.038 39.000 -0.130 0.000 1.175 222 F HN 0.571 nan 8.300 nan 0.000 0.599 223 K N 1.405 121.830 120.400 0.042 0.000 2.416 223 K HA 0.173 4.493 4.320 0.001 0.000 0.283 223 K C 0.508 177.151 176.600 0.071 0.000 1.037 223 K CA 0.541 56.866 56.287 0.063 0.000 0.995 223 K CB 0.361 32.901 32.500 0.066 0.000 0.938 223 K HN 0.297 nan 8.250 nan 0.000 0.475 224 D N 2.172 122.617 120.400 0.075 0.000 2.988 224 D HA -0.144 4.496 4.640 0.001 0.000 0.221 224 D C -0.956 175.413 176.300 0.115 0.000 1.122 224 D CA 0.722 54.764 54.000 0.071 0.000 0.821 224 D CB -1.676 39.157 40.800 0.056 0.000 1.098 224 D HN 0.494 nan 8.370 nan 0.000 0.433 225 C N 0.019 119.403 119.300 0.140 0.000 2.751 225 C HA 0.701 5.162 4.460 0.001 0.000 0.248 225 C C 2.082 177.151 174.990 0.133 0.000 1.710 225 C CA -0.135 58.996 59.018 0.188 0.000 1.676 225 C CB -0.561 27.330 27.740 0.252 0.000 3.106 225 C HN 0.569 nan 8.230 nan 0.000 0.502 226 A N 1.585 124.469 122.820 0.106 0.000 1.835 226 A HA 0.069 4.389 4.320 0.001 0.000 0.215 226 A C 2.384 180.101 177.584 0.221 0.000 1.199 226 A CA 2.143 54.249 52.037 0.115 0.000 0.615 226 A CB -1.008 18.001 19.000 0.015 0.000 0.838 226 A HN 0.689 nan 8.150 nan 0.000 0.444 227 A N -0.441 122.530 122.820 0.252 0.000 1.884 227 A HA -0.185 4.135 4.320 0.001 0.000 0.219 227 A C 2.125 179.875 177.584 0.277 0.000 1.197 227 A CA 1.771 54.047 52.037 0.399 0.000 0.637 227 A CB -0.851 18.303 19.000 0.256 0.000 0.827 227 A HN 0.613 nan 8.150 nan 0.000 0.450 228 L N -1.360 119.952 121.223 0.149 0.000 2.351 228 L HA -0.197 4.144 4.340 0.001 0.000 0.220 228 L C 2.182 179.133 176.870 0.135 0.000 1.127 228 L CA 1.975 56.881 54.840 0.110 0.000 0.786 228 L CB -0.591 41.523 42.059 0.093 0.000 0.914 228 L HN 0.486 nan 8.230 nan 0.000 0.443 229 A N -1.700 121.203 122.820 0.138 0.000 2.287 229 A HA 0.005 4.326 4.320 0.001 0.000 0.214 229 A C 1.912 179.598 177.584 0.171 0.000 1.228 229 A CA 0.635 52.710 52.037 0.063 0.000 0.939 229 A CB -0.216 18.752 19.000 -0.053 0.000 0.992 229 A HN 0.455 nan 8.150 nan 0.000 0.502 230 T N -3.210 111.523 114.554 0.299 0.000 3.160 230 T HA 0.030 4.381 4.350 0.001 0.000 0.257 230 T C 1.196 176.174 174.700 0.464 0.000 1.147 230 T CA 1.171 63.466 62.100 0.325 0.000 1.064 230 T CB -0.506 68.544 68.868 0.303 0.000 0.949 230 T HN 0.303 nan 8.240 nan 0.000 0.526 231 F N 1.480 121.646 119.950 0.359 0.000 2.383 231 F HA 0.466 4.994 4.527 0.001 0.000 0.287 231 F C 2.194 178.128 175.800 0.224 0.000 1.069 231 F CA 0.398 58.652 58.000 0.422 0.000 1.402 231 F CB -0.421 38.829 39.000 0.416 0.000 1.116 231 F HN 0.173 nan 8.300 nan 0.000 0.549 232 G N -1.289 107.519 108.800 0.013 0.000 2.598 232 G HA2 -0.243 3.718 3.960 0.001 0.000 0.215 232 G HA3 -0.243 3.718 3.960 0.001 0.000 0.215 232 G C 1.310 176.164 174.900 -0.078 0.000 1.131 232 G CA 0.991 46.000 45.100 -0.152 0.000 0.785 232 G HN 0.513 nan 8.290 nan 0.000 0.539 233 H N 0.015 119.031 119.070 -0.090 0.000 2.329 233 H HA 0.119 4.675 4.556 0.001 0.000 0.306 233 H C 2.268 177.511 175.328 -0.142 0.000 1.062 233 H CA 0.867 56.857 56.048 -0.095 0.000 1.364 233 H CB -0.326 29.402 29.762 -0.057 0.000 1.409 233 H HN 0.122 nan 8.280 nan 0.000 0.519 234 L N 0.103 121.214 121.223 -0.187 0.000 2.129 234 L HA -0.195 4.146 4.340 0.001 0.000 0.212 234 L C 2.072 178.761 176.870 -0.302 0.000 1.087 234 L CA 1.607 56.265 54.840 -0.303 0.000 0.757 234 L CB -0.867 41.096 42.059 -0.159 0.000 0.896 234 L HN 0.487 nan 8.230 nan 0.000 0.434 235 C N -0.990 118.141 119.300 -0.282 0.000 2.500 235 C HA -0.037 4.423 4.460 0.001 0.000 0.279 235 C C 2.642 177.506 174.990 -0.210 0.000 1.288 235 C CA 0.138 59.008 59.018 -0.248 0.000 1.710 235 C CB -0.727 26.829 27.740 -0.307 0.000 2.052 235 C HN 0.421 nan 8.230 nan 0.000 0.488 236 K N 0.709 120.984 120.400 -0.209 0.000 2.211 236 K HA 0.055 4.376 4.320 0.001 0.000 0.203 236 K C 1.665 178.140 176.600 -0.207 0.000 1.050 236 K CA 0.987 57.174 56.287 -0.166 0.000 0.945 236 K CB -0.415 32.017 32.500 -0.113 0.000 0.732 236 K HN 0.551 nan 8.250 nan 0.000 0.451 237 I N 1.235 121.616 120.570 -0.316 0.000 3.226 237 I HA -0.125 4.046 4.170 0.001 0.000 0.277 237 I C 1.147 177.079 176.117 -0.309 0.000 1.243 237 I CA 0.973 62.065 61.300 -0.347 0.000 1.459 237 I CB 0.230 37.909 38.000 -0.536 0.000 1.093 237 I HN 0.109 nan 8.210 nan 0.000 0.453 238 T N -3.854 110.523 114.554 -0.294 0.000 3.044 238 T HA 0.275 4.626 4.350 0.001 0.000 0.260 238 T C 1.523 176.121 174.700 -0.171 0.000 1.019 238 T CA 0.387 62.322 62.100 -0.275 0.000 0.921 238 T CB 0.606 69.266 68.868 -0.346 0.000 1.053 238 T HN 0.382 nan 8.240 nan 0.000 0.533 239 G N 2.169 110.882 108.800 -0.144 0.000 2.249 239 G HA2 -0.340 3.621 3.960 0.001 0.000 0.269 239 G HA3 -0.340 3.621 3.960 0.001 0.000 0.269 239 G C 0.247 175.110 174.900 -0.061 0.000 0.979 239 G CA 0.891 45.934 45.100 -0.095 0.000 0.644 239 G HN 0.610 nan 8.290 nan 0.000 0.546 240 M N 1.373 120.942 119.600 -0.051 0.000 2.240 240 M HA 0.361 4.842 4.480 0.001 0.000 0.333 240 M C 1.467 177.774 176.300 0.011 0.000 1.110 240 M CA 0.404 55.711 55.300 0.012 0.000 1.173 240 M CB 0.868 33.516 32.600 0.079 0.000 1.458 240 M HN 0.476 nan 8.290 nan 0.000 0.458 241 S N 0.288 116.014 115.700 0.043 0.000 2.589 241 S HA 0.007 4.478 4.470 0.001 0.000 0.265 241 S C 1.166 175.800 174.600 0.056 0.000 1.342 241 S CA 0.121 58.344 58.200 0.039 0.000 1.005 241 S CB 1.114 64.348 63.200 0.056 0.000 0.909 241 S HN 0.859 nan 8.310 nan 0.000 0.555 242 T N 0.510 115.094 114.554 0.049 0.000 2.777 242 T HA -0.128 4.222 4.350 0.001 0.000 0.266 242 T C 1.579 176.399 174.700 0.199 0.000 1.040 242 T CA 1.646 63.799 62.100 0.088 0.000 1.141 242 T CB -0.768 68.158 68.868 0.097 0.000 0.868 242 T HN 0.774 nan 8.240 nan 0.000 0.444 243 E N 1.343 121.634 120.200 0.152 0.000 2.106 243 E HA -0.118 4.232 4.350 0.001 0.000 0.192 243 E C 1.911 178.606 176.600 0.158 0.000 0.984 243 E CA 1.213 57.703 56.400 0.149 0.000 0.806 243 E CB -0.532 29.229 29.700 0.101 0.000 0.750 243 E HN 0.609 nan 8.360 nan 0.000 0.458 244 D N 1.418 121.910 120.400 0.154 0.000 2.117 244 D HA -0.081 4.560 4.640 0.001 0.000 0.198 244 D C 2.287 178.748 176.300 0.267 0.000 0.982 244 D CA 0.859 54.968 54.000 0.182 0.000 0.828 244 D CB -0.158 40.752 40.800 0.182 0.000 0.967 244 D HN 0.028 nan 8.370 nan 0.000 0.464 245 V N 1.576 121.661 119.914 0.286 0.000 2.332 245 V HA -0.258 3.863 4.120 0.001 0.000 0.248 245 V C 2.537 178.891 176.094 0.433 0.000 1.055 245 V CA 2.043 64.574 62.300 0.386 0.000 1.038 245 V CB -0.945 31.092 31.823 0.357 0.000 0.651 245 V HN 0.240 nan 8.190 nan 0.000 0.450 246 T N 0.209 114.995 114.554 0.387 0.000 2.737 246 T HA -0.241 4.110 4.350 0.001 0.000 0.269 246 T C 1.959 176.766 174.700 0.178 0.000 1.040 246 T CA 2.186 64.474 62.100 0.313 0.000 1.142 246 T CB -0.611 68.398 68.868 0.235 0.000 0.861 246 T HN 0.795 nan 8.240 nan 0.000 0.456 247 T N -1.741 112.890 114.554 0.129 0.000 2.915 247 T HA -0.105 4.246 4.350 0.001 0.000 0.269 247 T C 1.525 176.171 174.700 -0.090 0.000 1.071 247 T CA 0.479 62.576 62.100 -0.004 0.000 1.132 247 T CB -0.738 68.099 68.868 -0.051 0.000 0.878 247 T HN 0.553 nan 8.240 nan 0.000 0.479 248 W N 1.473 122.716 121.300 -0.095 0.000 3.077 248 W HA 0.418 5.078 4.660 0.001 0.000 0.245 248 W C 0.268 176.740 176.519 -0.078 0.000 1.316 248 W CA -0.842 56.363 57.345 -0.233 0.000 1.537 248 W CB -0.256 28.711 29.460 -0.822 0.000 1.131 248 W HN 0.217 nan 8.180 nan 0.000 0.695 249 I N 1.879 122.479 120.570 0.051 0.000 2.598 249 I HA -0.098 4.072 4.170 0.001 0.000 0.284 249 I C 0.725 176.735 176.117 -0.178 0.000 1.140 249 I CA 0.760 61.900 61.300 -0.266 0.000 1.420 249 I CB 0.599 38.434 38.000 -0.274 0.000 1.387 249 I HN -0.081 nan 8.210 nan 0.000 0.553 250 L N 5.747 126.846 121.223 -0.207 0.000 3.259 250 L HA 0.277 4.617 4.340 0.001 0.000 0.292 250 L C -0.585 176.230 176.870 -0.092 0.000 1.219 250 L CA -0.109 54.678 54.840 -0.087 0.000 1.035 250 L CB -0.033 42.044 42.059 0.030 0.000 1.424 250 L HN 0.589 nan 8.230 nan 0.000 0.603 251 N N -0.377 118.224 118.700 -0.165 0.000 2.296 251 N HA 0.333 5.074 4.740 0.001 0.000 0.294 251 N C 0.559 176.007 175.510 -0.104 0.000 1.033 251 N CA -0.810 52.175 53.050 -0.109 0.000 0.839 251 N CB 1.724 40.150 38.487 -0.102 0.000 1.395 251 N HN -0.170 nan 8.380 nan 0.000 0.479 252 R N 1.768 122.230 120.500 -0.064 0.000 2.196 252 R HA -0.197 4.143 4.340 0.001 0.000 0.234 252 R C 1.217 177.483 176.300 -0.055 0.000 1.113 252 R CA 1.857 57.925 56.100 -0.053 0.000 0.899 252 R CB -0.432 29.846 30.300 -0.036 0.000 0.863 252 R HN 0.817 nan 8.270 nan 0.000 0.430 253 E N 0.655 120.825 120.200 -0.049 0.000 2.515 253 E HA -0.069 4.281 4.350 0.001 0.000 0.201 253 E C 1.903 178.485 176.600 -0.030 0.000 1.071 253 E CA 0.593 56.971 56.400 -0.037 0.000 0.880 253 E CB -0.335 29.344 29.700 -0.035 0.000 0.828 253 E HN 0.221 nan 8.360 nan 0.000 0.540 254 V N 1.271 121.148 119.914 -0.063 0.000 2.500 254 V HA -0.039 4.081 4.120 0.001 0.000 0.243 254 V C 2.547 178.614 176.094 -0.046 0.000 1.039 254 V CA 1.278 63.544 62.300 -0.058 0.000 1.053 254 V CB -0.601 31.072 31.823 -0.250 0.000 0.695 254 V HN 0.384 nan 8.190 nan 0.000 0.463 255 A N 0.294 123.060 122.820 -0.089 0.000 1.859 255 A HA -0.322 3.998 4.320 0.001 0.000 0.217 255 A C 1.978 179.536 177.584 -0.043 0.000 1.198 255 A CA 2.315 54.313 52.037 -0.065 0.000 0.629 255 A CB -0.954 18.006 19.000 -0.067 0.000 0.830 255 A HN 0.502 nan 8.150 nan 0.000 0.446 256 D N -0.372 120.005 120.400 -0.038 0.000 2.268 256 D HA -0.224 4.416 4.640 0.001 0.000 0.189 256 D C 1.896 178.177 176.300 -0.032 0.000 1.010 256 D CA 2.107 56.090 54.000 -0.030 0.000 0.862 256 D CB -0.467 40.318 40.800 -0.025 0.000 0.943 256 D HN 0.738 nan 8.370 nan 0.000 0.451 257 E N -0.829 119.356 120.200 -0.026 0.000 2.152 257 E HA -0.110 4.240 4.350 0.001 0.000 0.192 257 E C 1.936 178.467 176.600 -0.115 0.000 0.983 257 E CA 0.451 56.824 56.400 -0.045 0.000 0.818 257 E CB -0.073 29.631 29.700 0.008 0.000 0.758 257 E HN 0.162 nan 8.360 nan 0.000 0.467 258 M N 0.872 120.410 119.600 -0.104 0.000 2.117 258 M HA -0.130 4.350 4.480 0.001 0.000 0.262 258 M C 1.924 178.131 176.300 -0.154 0.000 1.065 258 M CA 1.362 56.543 55.300 -0.199 0.000 1.114 258 M CB -0.155 32.390 32.600 -0.092 0.000 1.361 258 M HN -0.049 nan 8.290 nan 0.000 0.408 259 V N 0.524 120.389 119.914 -0.081 0.000 2.214 259 V HA -0.372 3.748 4.120 0.001 0.000 0.245 259 V C 2.401 178.478 176.094 -0.028 0.000 1.047 259 V CA 2.508 64.780 62.300 -0.047 0.000 0.998 259 V CB -1.335 30.470 31.823 -0.030 0.000 0.633 259 V HN 0.686 nan 8.190 nan 0.000 0.446 260 Q N -0.721 119.067 119.800 -0.019 0.000 2.124 260 Q HA -0.344 3.997 4.340 0.001 0.000 0.215 260 Q C 2.173 178.193 176.000 0.035 0.000 1.015 260 Q CA 2.953 58.771 55.803 0.025 0.000 0.890 260 Q CB -0.250 28.469 28.738 -0.032 0.000 0.966 260 Q HN 0.637 nan 8.270 nan 0.000 0.412 261 M N -1.011 118.546 119.600 -0.071 0.000 2.296 261 M HA -0.115 4.366 4.480 0.001 0.000 0.265 261 M C 1.585 177.962 176.300 0.129 0.000 1.064 261 M CA 0.853 56.138 55.300 -0.027 0.000 1.109 261 M CB 0.073 32.584 32.600 -0.149 0.000 1.396 261 M HN 0.288 nan 8.290 nan 0.000 0.430 262 M N 0.101 119.725 119.600 0.040 0.000 2.495 262 M HA 0.182 4.662 4.480 0.001 0.000 0.237 262 M C 0.051 176.405 176.300 0.090 0.000 1.131 262 M CA -0.168 55.166 55.300 0.057 0.000 1.032 262 M CB -0.832 31.759 32.600 -0.017 0.000 1.513 262 M HN 0.158 nan 8.290 nan 0.000 0.488 263 L N 4.794 126.082 121.223 0.108 0.000 2.706 263 L HA 0.006 4.346 4.340 0.001 0.000 0.282 263 L C -1.813 175.088 176.870 0.050 0.000 1.219 263 L CA -0.391 54.462 54.840 0.021 0.000 0.935 263 L CB -0.202 41.764 42.059 -0.153 0.000 1.204 263 L HN 0.036 nan 8.230 nan 0.000 0.491 264 P HA 0.189 nan 4.420 nan 0.000 0.272 264 P C 0.073 177.403 177.300 0.051 0.000 1.230 264 P CA 0.427 63.550 63.100 0.039 0.000 0.788 264 P CB 0.538 32.248 31.700 0.018 0.000 0.949 265 G N 1.646 110.485 108.800 0.065 0.000 2.385 265 G HA2 -0.179 3.781 3.960 0.001 0.000 0.294 265 G HA3 -0.179 3.781 3.960 0.001 0.000 0.294 265 G C 0.269 175.275 174.900 0.177 0.000 1.070 265 G CA -0.213 44.935 45.100 0.081 0.000 1.172 265 G HN 0.570 nan 8.290 nan 0.000 0.516 266 Q N -0.281 119.636 119.800 0.196 0.000 1.988 266 Q HA 0.135 4.476 4.340 0.001 0.000 0.199 266 Q C 0.961 177.120 176.000 0.265 0.000 0.767 266 Q CA 0.340 56.371 55.803 0.380 0.000 0.966 266 Q CB 0.366 29.375 28.738 0.450 0.000 1.219 266 Q HN 0.856 nan 8.270 nan 0.000 0.432 267 E N 0.411 120.625 120.200 0.023 0.000 3.170 267 E HA -0.251 4.099 4.350 0.001 0.000 0.284 267 E C 1.170 177.786 176.600 0.027 0.000 0.967 267 E CA 1.055 57.404 56.400 -0.086 0.000 0.919 267 E CB -2.069 27.420 29.700 -0.352 0.000 1.469 267 E HN 0.606 nan 8.360 nan 0.000 0.444 268 I N -0.138 120.481 120.570 0.083 0.000 2.226 268 I HA -0.203 3.967 4.170 0.001 0.000 0.245 268 I C 1.941 178.110 176.117 0.086 0.000 1.100 268 I CA 2.354 63.704 61.300 0.084 0.000 1.374 268 I CB -0.391 37.640 38.000 0.052 0.000 1.057 268 I HN -0.011 nan 8.210 nan 0.000 0.413 269 D N 1.170 121.607 120.400 0.062 0.000 2.363 269 D HA -0.095 4.546 4.640 0.001 0.000 0.226 269 D C 0.860 177.178 176.300 0.030 0.000 1.020 269 D CA 0.185 54.215 54.000 0.051 0.000 0.892 269 D CB -0.161 40.667 40.800 0.047 0.000 0.900 269 D HN 0.329 nan 8.370 nan 0.000 0.531 270 K N 0.600 121.009 120.400 0.014 0.000 2.258 270 K HA 0.276 4.597 4.320 0.001 0.000 0.264 270 K C 0.936 177.531 176.600 -0.008 0.000 1.007 270 K CA 0.141 56.417 56.287 -0.018 0.000 0.941 270 K CB 1.599 34.062 32.500 -0.063 0.000 0.966 270 K HN -0.003 nan 8.250 nan 0.000 0.480 271 A N 3.424 126.225 122.820 -0.030 0.000 1.830 271 A HA -0.153 4.168 4.320 0.001 0.000 0.214 271 A C -0.152 177.411 177.584 -0.035 0.000 1.218 271 A CA 1.601 53.619 52.037 -0.032 0.000 0.628 271 A CB -0.417 18.531 19.000 -0.086 0.000 0.860 271 A HN 0.767 nan 8.150 nan 0.000 0.454 272 D N -1.174 119.177 120.400 -0.081 0.000 2.440 272 D HA 0.562 5.202 4.640 0.001 0.000 0.239 272 D C -0.563 175.782 176.300 0.074 0.000 1.084 272 D CA 0.133 54.105 54.000 -0.048 0.000 0.843 272 D CB 1.515 42.214 40.800 -0.168 0.000 1.097 272 D HN 0.324 nan 8.370 nan 0.000 0.531 273 S N 1.565 117.281 115.700 0.028 0.000 2.651 273 S HA 0.332 4.803 4.470 0.001 0.000 0.279 273 S C -0.212 174.445 174.600 0.094 0.000 1.148 273 S CA -0.645 57.565 58.200 0.015 0.000 0.837 273 S CB 0.566 63.768 63.200 0.004 0.000 1.138 273 S HN 0.448 nan 8.310 nan 0.000 0.478 274 Y N 1.330 121.874 120.300 0.406 0.000 2.561 274 Y HA 0.020 4.571 4.550 0.001 0.000 0.291 274 Y C 2.457 178.561 175.900 0.340 0.000 1.141 274 Y CA 0.578 58.966 58.100 0.481 0.000 1.303 274 Y CB 0.027 38.780 38.460 0.490 0.000 1.015 274 Y HN 0.578 nan 8.280 nan 0.000 0.547 275 M N 1.506 121.358 119.600 0.420 0.000 2.082 275 M HA -0.169 4.312 4.480 0.001 0.000 0.258 275 M C -1.138 175.066 176.300 -0.160 0.000 1.069 275 M CA 2.126 57.552 55.300 0.209 0.000 1.102 275 M CB -1.512 31.211 32.600 0.205 0.000 1.336 275 M HN 0.052 nan 8.290 nan 0.000 0.404 276 P HA -0.135 nan 4.420 nan 0.000 0.218 276 P C 0.287 177.059 177.300 -0.880 0.000 1.148 276 P CA 1.479 63.826 63.100 -1.256 0.000 0.822 276 P CB -0.384 30.178 31.700 -1.897 0.000 0.784 277 Y N -0.672 119.497 120.300 -0.219 0.000 2.645 277 Y HA 0.203 4.753 4.550 0.001 0.000 0.307 277 Y C 1.823 177.663 175.900 -0.100 0.000 1.151 277 Y CA -0.539 57.428 58.100 -0.221 0.000 1.291 277 Y CB -1.406 36.798 38.460 -0.426 0.000 1.135 277 Y HN -0.098 nan 8.280 nan 0.000 0.523 278 L N -2.403 118.828 121.223 0.013 0.000 2.187 278 L HA -0.185 4.156 4.340 0.001 0.000 0.213 278 L C 1.618 178.474 176.870 -0.022 0.000 1.100 278 L CA 1.577 56.427 54.840 0.017 0.000 0.765 278 L CB -0.323 41.748 42.059 0.020 0.000 0.904 278 L HN 0.174 nan 8.230 nan 0.000 0.437 279 I N 0.368 120.930 120.570 -0.015 0.000 2.429 279 I HA -0.104 4.067 4.170 0.001 0.000 0.247 279 I C 1.738 177.846 176.117 -0.015 0.000 1.099 279 I CA 1.119 62.412 61.300 -0.011 0.000 1.422 279 I CB -0.709 37.299 38.000 0.013 0.000 1.112 279 I HN 0.304 nan 8.210 nan 0.000 0.430 280 D N 0.246 120.621 120.400 -0.040 0.000 2.323 280 D HA -0.049 4.591 4.640 0.001 0.000 0.209 280 D C 1.634 177.865 176.300 -0.116 0.000 0.973 280 D CA 0.685 54.627 54.000 -0.097 0.000 0.874 280 D CB 0.031 40.742 40.800 -0.148 0.000 0.930 280 D HN 0.141 nan 8.370 nan 0.000 0.521 281 F N 0.369 120.294 119.950 -0.041 0.000 2.797 281 F HA 0.247 4.774 4.527 0.001 0.000 0.302 281 F C 1.810 177.515 175.800 -0.158 0.000 1.130 281 F CA -0.081 57.855 58.000 -0.107 0.000 1.387 281 F CB -0.399 38.535 39.000 -0.110 0.000 1.107 281 F HN -0.063 nan 8.300 nan 0.000 0.577 282 G N 0.789 109.598 108.800 0.014 0.000 2.249 282 G HA2 -0.303 3.658 3.960 0.001 0.000 0.273 282 G HA3 -0.303 3.658 3.960 0.001 0.000 0.273 282 G C 1.096 175.861 174.900 -0.225 0.000 1.036 282 G CA 0.570 45.630 45.100 -0.067 0.000 0.824 282 G HN 0.453 nan 8.290 nan 0.000 0.504 283 L N -0.862 120.147 121.223 -0.357 0.000 2.240 283 L HA 0.238 4.578 4.340 0.001 0.000 0.211 283 L C 1.461 178.013 176.870 -0.531 0.000 1.106 283 L CA 1.323 55.663 54.840 -0.832 0.000 0.793 283 L CB -0.051 41.561 42.059 -0.745 0.000 0.927 283 L HN 0.408 nan 8.230 nan 0.000 0.446 284 S N -0.999 114.554 115.700 -0.245 0.000 2.547 284 S HA 0.335 4.805 4.470 0.001 0.000 0.281 284 S C 0.578 175.132 174.600 -0.076 0.000 1.118 284 S CA -0.437 57.683 58.200 -0.134 0.000 0.947 284 S CB 1.773 64.917 63.200 -0.094 0.000 1.053 284 S HN 0.192 nan 8.310 nan 0.000 0.482 285 S N 2.846 118.516 115.700 -0.051 0.000 2.540 285 S HA 0.373 4.844 4.470 0.001 0.000 0.218 285 S C 0.162 174.745 174.600 -0.027 0.000 0.977 285 S CA -0.208 57.976 58.200 -0.027 0.000 0.918 285 S CB -0.120 63.072 63.200 -0.013 0.000 0.806 285 S HN 0.514 nan 8.310 nan 0.000 0.496 286 K N 1.750 122.122 120.400 -0.047 0.000 2.731 286 K HA 0.371 4.692 4.320 0.001 0.000 0.257 286 K C -0.877 175.662 176.600 -0.102 0.000 1.032 286 K CA 0.001 56.252 56.287 -0.059 0.000 0.983 286 K CB 1.625 34.090 32.500 -0.058 0.000 1.248 286 K HN 0.048 nan 8.250 nan 0.000 0.484 287 S N 4.336 119.989 115.700 -0.079 0.000 2.549 287 S HA 0.245 4.716 4.470 0.001 0.000 0.283 287 S C -1.565 172.887 174.600 -0.246 0.000 1.320 287 S CA -1.043 57.102 58.200 -0.093 0.000 1.058 287 S CB 0.592 63.813 63.200 0.035 0.000 0.882 287 S HN 0.565 nan 8.310 nan 0.000 0.498 288 P HA 0.136 nan 4.420 nan 0.000 0.255 288 P C -0.284 176.541 177.300 -0.792 0.000 1.248 288 P CA 0.421 63.045 63.100 -0.794 0.000 0.807 288 P CB -0.135 30.744 31.700 -1.368 0.000 1.150 289 Y N -0.459 119.771 120.300 -0.117 0.000 2.467 289 Y HA 0.152 4.702 4.550 0.001 0.000 0.250 289 Y C 1.601 177.480 175.900 -0.035 0.000 1.155 289 Y CA -0.437 57.625 58.100 -0.063 0.000 1.249 289 Y CB -0.488 37.969 38.460 -0.006 0.000 1.146 289 Y HN -0.094 nan 8.280 nan 0.000 0.524 290 S N 0.025 115.749 115.700 0.041 0.000 2.580 290 S HA -0.022 4.448 4.470 0.001 0.000 0.266 290 S C 1.459 176.052 174.600 -0.012 0.000 1.354 290 S CA 0.013 58.223 58.200 0.017 0.000 1.008 290 S CB 1.225 64.416 63.200 -0.015 0.000 0.898 290 S HN 0.364 nan 8.310 nan 0.000 0.555 291 S N 0.032 115.685 115.700 -0.078 0.000 2.603 291 S HA -0.009 4.462 4.470 0.001 0.000 0.220 291 S C 1.231 175.776 174.600 -0.092 0.000 0.967 291 S CA 0.201 58.291 58.200 -0.184 0.000 0.920 291 S CB -0.867 61.944 63.200 -0.648 0.000 0.773 291 S HN 1.205 nan 8.310 nan 0.000 0.529 292 V N -2.450 117.434 119.914 -0.050 0.000 3.431 292 V HA 0.480 4.600 4.120 0.001 0.000 0.253 292 V C 1.799 177.884 176.094 -0.016 0.000 1.184 292 V CA 0.320 62.605 62.300 -0.024 0.000 1.104 292 V CB -0.293 31.516 31.823 -0.023 0.000 0.799 292 V HN 0.171 nan 8.190 nan 0.000 0.462 293 K N 1.259 121.643 120.400 -0.028 0.000 2.353 293 K HA 0.315 4.635 4.320 0.001 0.000 0.195 293 K C 0.241 176.830 176.600 -0.018 0.000 1.031 293 K CA 0.195 56.458 56.287 -0.040 0.000 1.079 293 K CB 0.196 32.643 32.500 -0.089 0.000 0.857 293 K HN 0.541 nan 8.250 nan 0.000 0.535 294 N N 0.928 119.644 118.700 0.028 0.000 2.599 294 N HA 0.140 4.881 4.740 0.001 0.000 0.309 294 N C -2.381 173.262 175.510 0.223 0.000 1.743 294 N CA -1.083 52.032 53.050 0.109 0.000 0.918 294 N CB 1.433 39.979 38.487 0.099 0.000 1.339 294 N HN -0.083 nan 8.380 nan 0.000 0.493 295 P HA -0.103 nan 4.420 nan 0.000 0.213 295 P C 1.522 178.975 177.300 0.255 0.000 1.170 295 P CA 1.364 64.573 63.100 0.182 0.000 0.898 295 P CB 0.380 32.124 31.700 0.072 0.000 0.787 296 A N -0.778 122.143 122.820 0.169 0.000 1.859 296 A HA -0.250 4.070 4.320 0.001 0.000 0.217 296 A C 2.226 180.007 177.584 0.328 0.000 1.198 296 A CA 1.958 54.103 52.037 0.181 0.000 0.629 296 A CB -1.966 17.075 19.000 0.067 0.000 0.830 296 A HN 0.170 nan 8.150 nan 0.000 0.446 297 F N -0.060 120.010 119.950 0.201 0.000 2.065 297 F HA -0.276 4.251 4.527 0.001 0.000 0.298 297 F C 2.266 178.316 175.800 0.416 0.000 1.112 297 F CA 2.648 60.821 58.000 0.288 0.000 1.212 297 F CB -0.576 38.543 39.000 0.199 0.000 0.975 297 F HN 0.496 nan 8.300 nan 0.000 0.476 298 H N -0.831 118.532 119.070 0.488 0.000 2.290 298 H HA -0.267 4.289 4.556 0.001 0.000 0.298 298 H C 2.078 177.539 175.328 0.222 0.000 1.087 298 H CA 2.549 58.808 56.048 0.352 0.000 1.291 298 H CB -0.831 29.111 29.762 0.300 0.000 1.369 298 H HN 0.401 nan 8.280 nan 0.000 0.492 299 F N -0.550 119.498 119.950 0.164 0.000 2.102 299 F HA -0.191 4.337 4.527 0.001 0.000 0.298 299 F C 2.286 178.105 175.800 0.033 0.000 1.105 299 F CA 1.873 59.913 58.000 0.066 0.000 1.239 299 F CB -0.744 38.323 39.000 0.112 0.000 0.991 299 F HN 0.371 nan 8.300 nan 0.000 0.474 300 W N 1.374 122.730 121.300 0.094 0.000 2.353 300 W HA -0.051 4.610 4.660 0.001 0.000 0.319 300 W C 2.461 178.843 176.519 -0.229 0.000 1.207 300 W CA 2.537 59.862 57.345 -0.032 0.000 1.291 300 W CB -1.138 28.339 29.460 0.027 0.000 1.159 300 W HN 0.084 nan 8.180 nan 0.000 0.478 301 G N -0.186 108.443 108.800 -0.285 0.000 2.469 301 G HA2 -0.368 3.593 3.960 0.001 0.000 0.219 301 G HA3 -0.368 3.593 3.960 0.001 0.000 0.219 301 G C 1.345 175.943 174.900 -0.503 0.000 1.150 301 G CA 1.453 46.181 45.100 -0.620 0.000 0.763 301 G HN 0.386 nan 8.290 nan 0.000 0.561 302 Q N -0.587 118.965 119.800 -0.413 0.000 2.049 302 Q HA 0.068 4.409 4.340 0.001 0.000 0.198 302 Q C 2.431 178.198 176.000 -0.390 0.000 0.971 302 Q CA 0.872 56.455 55.803 -0.367 0.000 0.833 302 Q CB -0.496 27.989 28.738 -0.420 0.000 0.896 302 Q HN 0.390 nan 8.270 nan 0.000 0.434 303 L N -0.001 120.916 121.223 -0.510 0.000 2.013 303 L HA -0.221 4.120 4.340 0.001 0.000 0.212 303 L C 1.920 178.568 176.870 -0.370 0.000 1.073 303 L CA 2.353 56.915 54.840 -0.462 0.000 0.753 303 L CB -1.154 40.535 42.059 -0.618 0.000 0.890 303 L HN 0.248 nan 8.230 nan 0.000 0.432 304 T N 0.114 114.368 114.554 -0.498 0.000 2.622 304 T HA -0.234 4.117 4.350 0.001 0.000 0.266 304 T C 1.920 176.332 174.700 -0.479 0.000 1.047 304 T CA 1.810 63.575 62.100 -0.558 0.000 1.159 304 T CB -0.820 67.528 68.868 -0.867 0.000 0.863 304 T HN 0.572 nan 8.240 nan 0.000 0.422 305 A N 1.173 123.716 122.820 -0.462 0.000 1.927 305 A HA -0.115 4.206 4.320 0.001 0.000 0.220 305 A C 2.275 179.696 177.584 -0.271 0.000 1.185 305 A CA 1.780 53.590 52.037 -0.378 0.000 0.639 305 A CB -0.935 17.890 19.000 -0.291 0.000 0.820 305 A HN 0.428 nan 8.150 nan 0.000 0.451 306 L N -0.629 120.456 121.223 -0.230 0.000 1.994 306 L HA -0.131 4.209 4.340 0.001 0.000 0.208 306 L C 2.078 178.839 176.870 -0.181 0.000 1.071 306 L CA 1.690 56.430 54.840 -0.168 0.000 0.745 306 L CB -0.490 41.485 42.059 -0.139 0.000 0.892 306 L HN 0.264 nan 8.230 nan 0.000 0.431 307 L N -0.487 120.613 121.223 -0.205 0.000 2.189 307 L HA -0.198 4.142 4.340 0.001 0.000 0.214 307 L C 2.010 178.737 176.870 -0.238 0.000 1.097 307 L CA 1.245 55.949 54.840 -0.226 0.000 0.764 307 L CB -1.430 40.500 42.059 -0.215 0.000 0.900 307 L HN 0.332 nan 8.230 nan 0.000 0.436 308 L N -0.899 120.178 121.223 -0.244 0.000 2.629 308 L HA 0.090 4.430 4.340 0.001 0.000 0.230 308 L C 0.713 177.465 176.870 -0.197 0.000 1.151 308 L CA 0.308 55.008 54.840 -0.233 0.000 0.924 308 L CB -0.772 41.095 42.059 -0.320 0.000 1.137 308 L HN 0.229 nan 8.230 nan 0.000 0.457 309 R N -1.869 118.525 120.500 -0.177 0.000 3.822 309 R HA -0.142 4.199 4.340 0.001 0.000 0.366 309 R C 0.566 176.800 176.300 -0.110 0.000 1.137 309 R CA 0.761 56.779 56.100 -0.137 0.000 0.933 309 R CB -2.771 27.455 30.300 -0.124 0.000 1.522 309 R HN 0.233 nan 8.270 nan 0.000 0.519 310 S N 0.068 115.699 115.700 -0.114 0.000 2.525 310 S HA 0.150 4.621 4.470 0.001 0.000 0.285 310 S C 1.660 176.245 174.600 -0.026 0.000 1.283 310 S CA 0.434 58.604 58.200 -0.049 0.000 1.072 310 S CB 0.713 63.914 63.200 0.001 0.000 0.867 310 S HN 0.360 nan 8.310 nan 0.000 0.492 311 T N 4.872 119.421 114.554 -0.008 0.000 2.698 311 T HA -0.082 4.268 4.350 0.001 0.000 0.260 311 T C 1.958 176.643 174.700 -0.025 0.000 1.044 311 T CA 0.809 62.897 62.100 -0.021 0.000 1.149 311 T CB -0.450 68.406 68.868 -0.021 0.000 0.864 311 T HN 0.713 nan 8.240 nan 0.000 0.419 312 R N 2.018 122.500 120.500 -0.029 0.000 2.159 312 R HA -0.208 4.132 4.340 0.001 0.000 0.252 312 R C 2.488 178.745 176.300 -0.072 0.000 1.144 312 R CA 2.036 58.087 56.100 -0.083 0.000 0.961 312 R CB -0.848 29.322 30.300 -0.217 0.000 0.877 312 R HN 0.466 nan 8.270 nan 0.000 0.444 313 A N 0.730 123.527 122.820 -0.038 0.000 2.119 313 A HA -0.084 4.237 4.320 0.001 0.000 0.217 313 A C 2.101 179.652 177.584 -0.055 0.000 1.153 313 A CA 0.916 52.919 52.037 -0.055 0.000 0.692 313 A CB -0.537 18.433 19.000 -0.050 0.000 0.799 313 A HN 0.454 nan 8.150 nan 0.000 0.458 314 R N -0.043 120.431 120.500 -0.043 0.000 2.174 314 R HA -0.191 4.150 4.340 0.001 0.000 0.253 314 R C 0.401 176.689 176.300 -0.020 0.000 1.165 314 R CA 1.844 57.924 56.100 -0.033 0.000 0.984 314 R CB -0.078 30.204 30.300 -0.030 0.000 0.873 314 R HN 0.509 nan 8.270 nan 0.000 0.456 315 N N -0.924 117.764 118.700 -0.019 0.000 2.177 315 N HA 0.136 4.876 4.740 0.001 0.000 0.218 315 N C -0.610 174.910 175.510 0.016 0.000 1.182 315 N CA 0.295 53.344 53.050 -0.003 0.000 0.882 315 N CB 1.193 39.674 38.487 -0.010 0.000 1.052 315 N HN 0.151 nan 8.380 nan 0.000 0.519 316 A N 1.647 124.474 122.820 0.012 0.000 2.406 316 A HA 0.315 4.636 4.320 0.001 0.000 0.243 316 A C 0.771 178.414 177.584 0.098 0.000 1.082 316 A CA -0.203 51.873 52.037 0.065 0.000 0.786 316 A CB 0.415 19.421 19.000 0.010 0.000 1.029 316 A HN 0.209 nan 8.150 nan 0.000 0.495 317 R N 1.592 122.196 120.500 0.175 0.000 2.368 317 R HA 0.287 4.628 4.340 0.001 0.000 0.302 317 R C -0.456 175.977 176.300 0.222 0.000 1.002 317 R CA -0.523 55.672 56.100 0.159 0.000 0.929 317 R CB 0.449 30.826 30.300 0.128 0.000 1.073 317 R HN 0.802 nan 8.270 nan 0.000 0.464 318 Q N 4.432 124.354 119.800 0.204 0.000 2.324 318 Q HA 0.231 4.572 4.340 0.001 0.000 0.257 318 Q C -1.988 174.175 176.000 0.271 0.000 1.080 318 Q CA -1.569 54.407 55.803 0.288 0.000 0.907 318 Q CB 0.591 29.470 28.738 0.233 0.000 1.274 318 Q HN 0.391 nan 8.270 nan 0.000 0.434 319 P HA 0.020 nan 4.420 nan 0.000 0.271 319 P C -1.059 176.364 177.300 0.205 0.000 1.233 319 P CA 0.033 63.258 63.100 0.209 0.000 0.789 319 P CB 0.635 32.454 31.700 0.199 0.000 0.951 320 D N 0.520 120.998 120.400 0.129 0.000 2.326 320 D HA 0.165 4.805 4.640 0.001 0.000 0.248 320 D C -0.174 176.129 176.300 0.005 0.000 1.001 320 D CA -0.043 54.034 54.000 0.129 0.000 0.961 320 D CB 0.451 41.312 40.800 0.101 0.000 1.183 320 D HN 0.332 nan 8.370 nan 0.000 0.502 321 D N 0.076 120.455 120.400 -0.034 0.000 2.772 321 D HA -0.157 4.483 4.640 0.001 0.000 0.233 321 D C 0.034 176.195 176.300 -0.231 0.000 1.143 321 D CA 0.657 54.588 54.000 -0.115 0.000 0.700 321 D CB -1.449 39.321 40.800 -0.050 0.000 1.076 321 D HN 0.432 nan 8.370 nan 0.000 0.430 322 I N -3.444 116.838 120.570 -0.481 0.000 2.863 322 I HA 0.487 4.658 4.170 0.001 0.000 0.311 322 I C 0.357 176.015 176.117 -0.765 0.000 1.026 322 I CA -1.119 59.855 61.300 -0.543 0.000 1.077 322 I CB 1.926 39.632 38.000 -0.490 0.000 1.262 322 I HN -0.185 nan 8.210 nan 0.000 0.461 323 E N 2.264 122.179 120.200 -0.474 0.000 1.893 323 E HA 0.146 4.497 4.350 0.001 0.000 0.269 323 E C -0.264 176.134 176.600 -0.338 0.000 1.129 323 E CA -0.237 55.954 56.400 -0.348 0.000 0.904 323 E CB 0.176 29.783 29.700 -0.155 0.000 1.077 323 E HN 0.674 nan 8.360 nan 0.000 0.407 324 Y N 1.585 121.769 120.300 -0.193 0.000 2.145 324 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 324 Y C 1.880 177.781 175.900 0.001 0.000 1.145 324 Y CA 1.188 59.142 58.100 -0.244 0.000 1.148 324 Y CB 0.095 38.461 38.460 -0.158 0.000 0.981 324 Y HN 0.358 nan 8.280 nan 0.000 0.507 325 T N -1.530 113.148 114.554 0.208 0.000 3.607 325 T HA 0.255 4.605 4.350 0.001 0.000 0.225 325 T C 0.560 175.362 174.700 0.169 0.000 0.904 325 T CA 0.338 62.562 62.100 0.205 0.000 0.962 325 T CB -0.022 68.946 68.868 0.167 0.000 1.221 325 T HN 0.169 nan 8.240 nan 0.000 0.641 326 S N -0.392 115.411 115.700 0.171 0.000 3.352 326 S HA 0.118 4.589 4.470 0.001 0.000 0.242 326 S C 1.356 176.082 174.600 0.209 0.000 1.075 326 S CA -0.356 57.938 58.200 0.158 0.000 1.026 326 S CB -0.051 63.203 63.200 0.090 0.000 1.009 326 S HN 0.257 nan 8.310 nan 0.000 0.429 327 L N 3.053 124.403 121.223 0.212 0.000 1.990 327 L HA -0.114 4.227 4.340 0.001 0.000 0.213 327 L C 2.917 180.102 176.870 0.526 0.000 1.072 327 L CA 2.794 57.862 54.840 0.380 0.000 0.755 327 L CB -2.181 40.090 42.059 0.354 0.000 0.889 327 L HN 0.644 nan 8.230 nan 0.000 0.432 328 T N -4.436 110.434 114.554 0.526 0.000 2.622 328 T HA -0.218 4.133 4.350 0.001 0.000 0.266 328 T C 1.847 176.781 174.700 0.389 0.000 1.047 328 T CA 1.974 64.366 62.100 0.488 0.000 1.159 328 T CB -1.051 68.125 68.868 0.513 0.000 0.863 328 T HN 0.210 nan 8.240 nan 0.000 0.422 329 T N 2.147 116.902 114.554 0.336 0.000 2.737 329 T HA -0.015 4.335 4.350 0.001 0.000 0.269 329 T C 2.366 177.190 174.700 0.206 0.000 1.040 329 T CA 1.455 63.720 62.100 0.276 0.000 1.142 329 T CB -0.806 68.214 68.868 0.252 0.000 0.861 329 T HN 0.637 nan 8.240 nan 0.000 0.456 330 A N 0.884 123.862 122.820 0.264 0.000 1.968 330 A HA 0.259 4.580 4.320 0.001 0.000 0.217 330 A C 2.573 180.399 177.584 0.404 0.000 1.169 330 A CA 1.535 53.766 52.037 0.324 0.000 0.638 330 A CB -0.992 18.244 19.000 0.394 0.000 0.812 330 A HN 0.510 nan 8.150 nan 0.000 0.446 331 G N -0.523 108.472 108.800 0.324 0.000 2.408 331 G HA2 -0.080 3.880 3.960 0.001 0.000 0.215 331 G HA3 -0.080 3.880 3.960 0.001 0.000 0.215 331 G C 1.540 176.443 174.900 0.004 0.000 1.156 331 G CA 0.739 45.865 45.100 0.043 0.000 0.793 331 G HN 0.379 nan 8.290 nan 0.000 0.535 332 L N -0.346 120.939 121.223 0.103 0.000 2.012 332 L HA -0.061 4.279 4.340 0.001 0.000 0.210 332 L C 2.754 179.650 176.870 0.042 0.000 1.073 332 L CA 1.174 56.047 54.840 0.056 0.000 0.748 332 L CB -0.256 41.882 42.059 0.132 0.000 0.891 332 L HN 0.264 nan 8.230 nan 0.000 0.431 333 L N -0.747 120.522 121.223 0.077 0.000 1.955 333 L HA -0.323 4.017 4.340 0.001 0.000 0.213 333 L C 2.465 179.267 176.870 -0.114 0.000 1.072 333 L CA 1.984 56.870 54.840 0.076 0.000 0.755 333 L CB -1.192 40.919 42.059 0.087 0.000 0.888 333 L HN 0.269 nan 8.230 nan 0.000 0.432 334 Y N 0.495 120.589 120.300 -0.344 0.000 2.102 334 Y HA -0.333 4.217 4.550 0.001 0.000 0.280 334 Y C 2.368 177.787 175.900 -0.801 0.000 1.178 334 Y CA 1.637 59.167 58.100 -0.949 0.000 1.146 334 Y CB -1.137 36.961 38.460 -0.603 0.000 0.968 334 Y HN 0.328 nan 8.280 nan 0.000 0.504 335 A N -0.655 121.892 122.820 -0.455 0.000 1.858 335 A HA -0.266 4.054 4.320 0.001 0.000 0.216 335 A C 2.315 179.709 177.584 -0.317 0.000 1.190 335 A CA 1.565 53.342 52.037 -0.432 0.000 0.617 335 A CB -1.759 17.083 19.000 -0.263 0.000 0.827 335 A HN 0.661 nan 8.150 nan 0.000 0.443 336 Y N 0.566 120.642 120.300 -0.372 0.000 2.256 336 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 336 Y C 2.519 178.009 175.900 -0.683 0.000 1.155 336 Y CA 1.221 59.003 58.100 -0.530 0.000 1.203 336 Y CB -0.222 38.053 38.460 -0.308 0.000 0.980 336 Y HN 0.364 nan 8.280 nan 0.000 0.530 337 A N -0.253 122.008 122.820 -0.933 0.000 1.825 337 A HA -0.179 4.142 4.320 0.001 0.000 0.214 337 A C 2.235 179.392 177.584 -0.712 0.000 1.206 337 A CA 2.093 53.336 52.037 -1.325 0.000 0.609 337 A CB -1.415 16.566 19.000 -1.699 0.000 0.851 337 A HN 0.274 nan 8.150 nan 0.000 0.445 338 V N 0.308 119.862 119.914 -0.600 0.000 2.363 338 V HA -0.291 3.829 4.120 0.001 0.000 0.254 338 V C 2.663 178.547 176.094 -0.350 0.000 1.074 338 V CA 2.216 64.270 62.300 -0.410 0.000 1.069 338 V CB -1.594 29.943 31.823 -0.476 0.000 0.659 338 V HN 0.679 nan 8.190 nan 0.000 0.455 339 G N -0.348 108.194 108.800 -0.430 0.000 2.396 339 G HA2 -0.187 3.773 3.960 0.001 0.000 0.214 339 G HA3 -0.187 3.773 3.960 0.001 0.000 0.214 339 G C 1.829 176.508 174.900 -0.368 0.000 1.166 339 G CA 1.108 46.019 45.100 -0.316 0.000 0.793 339 G HN 0.661 nan 8.290 nan 0.000 0.533 340 S N 0.327 115.675 115.700 -0.586 0.000 2.406 340 S HA 0.062 4.533 4.470 0.001 0.000 0.224 340 S C 1.405 175.852 174.600 -0.255 0.000 1.030 340 S CA 0.854 58.765 58.200 -0.482 0.000 0.958 340 S CB -0.217 62.525 63.200 -0.764 0.000 0.811 340 S HN 0.503 nan 8.310 nan 0.000 0.489 341 S N 1.948 117.524 115.700 -0.206 0.000 2.466 341 S HA 0.801 5.271 4.470 0.001 0.000 0.313 341 S C 0.057 174.605 174.600 -0.087 0.000 1.078 341 S CA -0.578 57.566 58.200 -0.094 0.000 1.115 341 S CB 0.626 63.828 63.200 0.004 0.000 1.006 341 S HN 0.667 nan 8.310 nan 0.000 0.487 342 A N 3.210 125.982 122.820 -0.080 0.000 2.386 342 A HA 0.307 4.628 4.320 0.001 0.000 0.246 342 A C 0.991 178.546 177.584 -0.047 0.000 1.089 342 A CA -0.368 51.627 52.037 -0.069 0.000 0.790 342 A CB 0.043 19.008 19.000 -0.058 0.000 1.042 342 A HN 0.821 nan 8.150 nan 0.000 0.497 343 D N -0.035 120.338 120.400 -0.045 0.000 2.087 343 D HA -0.014 4.626 4.640 0.001 0.000 0.210 343 D C 0.147 176.432 176.300 -0.026 0.000 0.973 343 D CA 0.848 54.830 54.000 -0.031 0.000 0.882 343 D CB -0.355 40.425 40.800 -0.034 0.000 1.019 343 D HN 0.353 nan 8.370 nan 0.000 0.450 344 L N 0.034 121.240 121.223 -0.028 0.000 2.728 344 L HA -0.155 4.186 4.340 0.001 0.000 0.527 344 L C -0.718 176.140 176.870 -0.020 0.000 1.002 344 L CA 0.274 55.100 54.840 -0.023 0.000 1.273 344 L CB -1.576 40.470 42.059 -0.022 0.000 1.435 344 L HN 0.550 nan 8.230 nan 0.000 0.711 345 A N 4.126 126.932 122.820 -0.023 0.000 2.562 345 A HA 0.423 4.743 4.320 0.001 0.000 0.305 345 A C -0.320 177.244 177.584 -0.035 0.000 1.059 345 A CA -0.352 51.671 52.037 -0.024 0.000 0.835 345 A CB 1.032 20.015 19.000 -0.028 0.000 1.299 345 A HN 0.714 nan 8.150 nan 0.000 0.392 346 Q N 1.127 120.911 119.800 -0.026 0.000 2.333 346 Q HA 0.122 4.462 4.340 0.001 0.000 0.299 346 Q C 0.329 176.279 176.000 -0.084 0.000 1.067 346 Q CA 0.639 56.424 55.803 -0.030 0.000 0.943 346 Q CB 0.525 29.254 28.738 -0.015 0.000 1.233 346 Q HN 0.719 nan 8.270 nan 0.000 0.401 347 Q N 2.718 122.439 119.800 -0.131 0.000 2.532 347 Q HA 0.183 4.524 4.340 0.001 0.000 0.247 347 Q C -0.350 175.323 176.000 -0.545 0.000 0.872 347 Q CA 0.678 56.253 55.803 -0.380 0.000 0.963 347 Q CB 0.665 29.097 28.738 -0.511 0.000 1.159 347 Q HN 0.541 nan 8.270 nan 0.000 0.598 348 F N 0.243 120.190 119.950 -0.005 0.000 2.598 348 F HA 0.541 5.068 4.527 0.001 0.000 0.327 348 F C 0.506 176.301 175.800 -0.009 0.000 1.057 348 F CA -0.968 57.029 58.000 -0.006 0.000 0.957 348 F CB 1.667 40.662 39.000 -0.008 0.000 1.278 348 F HN 0.139 nan 8.300 nan 0.000 0.484 349 C N -1.404 118.010 119.300 0.190 0.000 3.254 349 C HA 0.832 5.293 4.460 0.001 0.000 0.374 349 C C -1.141 173.886 174.990 0.062 0.000 1.710 349 C CA -0.995 58.076 59.018 0.088 0.000 1.149 349 C CB 1.410 29.176 27.740 0.043 0.000 2.019 349 C HN 0.657 nan 8.230 nan 0.000 0.427 350 V N 1.295 121.226 119.914 0.029 0.000 2.570 350 V HA 0.667 4.787 4.120 0.001 0.000 0.271 350 V C 1.176 177.273 176.094 0.005 0.000 1.005 350 V CA 0.608 62.919 62.300 0.018 0.000 1.111 350 V CB -0.314 31.515 31.823 0.009 0.000 1.259 350 V HN 2.420 nan 8.190 nan 0.000 0.571 351 G N 1.900 110.705 108.800 0.008 0.000 2.284 351 G HA2 -0.280 3.680 3.960 0.001 0.000 0.261 351 G HA3 -0.280 3.680 3.960 0.001 0.000 0.261 351 G C 0.079 174.965 174.900 -0.024 0.000 0.997 351 G CA 0.591 45.692 45.100 0.001 0.000 0.621 351 G HN 0.824 nan 8.290 nan 0.000 0.534 352 D N 0.828 121.206 120.400 -0.036 0.000 2.414 352 D HA 0.537 5.178 4.640 0.001 0.000 0.232 352 D C -0.093 176.152 176.300 -0.090 0.000 1.070 352 D CA -0.375 53.579 54.000 -0.077 0.000 0.839 352 D CB -0.047 40.717 40.800 -0.061 0.000 1.079 352 D HN 0.744 nan 8.370 nan 0.000 0.521 353 N N 1.006 119.608 118.700 -0.165 0.000 2.264 353 N HA 0.210 4.951 4.740 0.001 0.000 0.288 353 N C -1.022 174.352 175.510 -0.227 0.000 1.094 353 N CA -1.161 51.806 53.050 -0.137 0.000 0.817 353 N CB 1.786 40.243 38.487 -0.050 0.000 1.604 353 N HN 0.076 nan 8.380 nan 0.000 0.473 354 K N 2.459 122.793 120.400 -0.111 0.000 2.351 354 K HA 0.021 4.342 4.320 0.001 0.000 0.287 354 K C -0.927 175.701 176.600 0.046 0.000 1.068 354 K CA -0.165 56.074 56.287 -0.081 0.000 0.998 354 K CB -0.041 32.442 32.500 -0.028 0.000 0.968 354 K HN 0.662 nan 8.250 nan 0.000 0.464 355 Y N 3.792 124.086 120.300 -0.009 0.000 2.730 355 Y HA -0.131 4.420 4.550 0.001 0.000 0.357 355 Y C 2.143 178.036 175.900 -0.011 0.000 1.167 355 Y CA -0.459 57.635 58.100 -0.010 0.000 1.579 355 Y CB 0.496 38.951 38.460 -0.008 0.000 1.262 355 Y HN 0.782 nan 8.280 nan 0.000 0.510 356 T N 3.401 118.042 114.554 0.145 0.000 2.620 356 T HA -0.162 4.188 4.350 0.001 0.000 0.267 356 T C -1.204 173.529 174.700 0.055 0.000 1.044 356 T CA 0.445 62.587 62.100 0.070 0.000 1.161 356 T CB -0.945 67.948 68.868 0.041 0.000 0.862 356 T HN 0.310 nan 8.240 nan 0.000 0.438 357 P HA 0.251 nan 4.420 nan 0.000 0.269 357 P C -0.401 176.923 177.300 0.041 0.000 1.209 357 P CA -0.094 63.025 63.100 0.031 0.000 0.776 357 P CB 0.353 32.062 31.700 0.015 0.000 0.876 366 T N 2.103 116.682 114.554 0.041 0.000 2.907 366 T HA 0.427 4.778 4.350 0.001 0.000 0.298 366 T C 0.342 175.100 174.700 0.097 0.000 1.017 366 T CA 1.047 63.182 62.100 0.058 0.000 1.118 366 T CB -0.065 68.825 68.868 0.037 0.000 0.948 366 T HN 0.626 nan 8.240 nan 0.000 0.531 367 N N 0.540 119.329 118.700 0.148 0.000 2.809 367 N HA -0.182 4.558 4.740 0.001 0.000 0.244 367 N C -0.074 175.656 175.510 0.366 0.000 1.018 367 N CA 1.138 54.341 53.050 0.255 0.000 0.917 367 N CB -1.564 37.005 38.487 0.136 0.000 1.130 367 N HN 0.832 nan 8.380 nan 0.000 0.591 368 A N 0.942 123.881 122.820 0.199 0.000 2.451 368 A HA 0.410 4.730 4.320 0.001 0.000 0.266 368 A C -1.664 175.881 177.584 -0.065 0.000 1.119 368 A CA -0.695 51.391 52.037 0.082 0.000 0.786 368 A CB 0.239 19.246 19.000 0.013 0.000 1.061 368 A HN 0.087 nan 8.150 nan 0.000 0.503 369 P HA 0.329 nan 4.420 nan 0.000 0.278 369 P C -2.626 174.024 177.300 -1.083 0.000 1.238 369 P CA -1.295 61.013 63.100 -1.320 0.000 0.794 369 P CB 0.001 30.948 31.700 -1.255 0.000 0.955 370 P HA 0.002 nan 4.420 nan 0.000 0.270 370 P C 1.121 178.068 177.300 -0.588 0.000 1.221 370 P CA 0.159 62.697 63.100 -0.937 0.000 0.788 370 P CB 0.392 31.373 31.700 -1.198 0.000 0.904 371 Q N 0.211 119.828 119.800 -0.304 0.000 1.922 371 Q HA 0.015 4.356 4.340 0.001 0.000 0.201 371 Q C 1.633 177.624 176.000 -0.015 0.000 0.979 371 Q CA 1.704 57.428 55.803 -0.132 0.000 0.841 371 Q CB -0.837 27.850 28.738 -0.085 0.000 0.903 371 Q HN 0.648 nan 8.270 nan 0.000 0.431 372 G N 0.013 108.844 108.800 0.052 0.000 3.137 372 G HA2 0.212 4.172 3.960 0.001 0.000 0.163 372 G HA3 0.212 4.172 3.960 0.001 0.000 0.163 372 G C -0.114 174.998 174.900 0.353 0.000 1.602 372 G CA -0.522 44.665 45.100 0.146 0.000 1.067 372 G HN 0.111 nan 8.290 nan 0.000 0.568 373 R N 0.240 120.940 120.500 0.333 0.000 2.903 373 R HA 0.246 4.587 4.340 0.001 0.000 0.363 373 R C -1.216 175.415 176.300 0.551 0.000 1.161 373 R CA -0.249 56.128 56.100 0.461 0.000 1.109 373 R CB 0.541 31.003 30.300 0.271 0.000 1.399 373 R HN 0.409 nan 8.270 nan 0.000 0.587 374 D N -0.287 120.414 120.400 0.502 0.000 2.249 374 D HA 0.068 4.709 4.640 0.001 0.000 0.246 374 D C 1.407 177.855 176.300 0.246 0.000 1.114 374 D CA -0.312 53.866 54.000 0.296 0.000 0.854 374 D CB 1.559 42.444 40.800 0.141 0.000 1.132 374 D HN -0.157 nan 8.370 nan 0.000 0.461 375 V N 3.429 123.225 119.914 -0.196 0.000 2.332 375 V HA -0.237 3.883 4.120 0.001 0.000 0.248 375 V C 2.097 178.031 176.094 -0.267 0.000 1.055 375 V CA 1.475 63.351 62.300 -0.708 0.000 1.038 375 V CB -0.607 30.710 31.823 -0.843 0.000 0.651 375 V HN 0.598 nan 8.190 nan 0.000 0.450 376 V N -0.528 119.320 119.914 -0.111 0.000 2.407 376 V HA -0.154 3.967 4.120 0.001 0.000 0.245 376 V C 2.383 178.504 176.094 0.045 0.000 1.041 376 V CA 1.547 63.829 62.300 -0.031 0.000 1.040 376 V CB -0.703 31.104 31.823 -0.027 0.000 0.671 376 V HN 0.526 nan 8.190 nan 0.000 0.455 377 E N -0.633 119.600 120.200 0.054 0.000 2.058 377 E HA -0.256 4.095 4.350 0.001 0.000 0.194 377 E C 2.056 178.696 176.600 0.068 0.000 0.997 377 E CA 2.031 58.443 56.400 0.021 0.000 0.801 377 E CB -0.197 29.472 29.700 -0.051 0.000 0.746 377 E HN 0.723 nan 8.360 nan 0.000 0.450 378 W N 0.994 122.379 121.300 0.140 0.000 2.408 378 W HA -0.035 4.626 4.660 0.001 0.000 0.311 378 W C 2.259 178.998 176.519 0.366 0.000 1.190 378 W CA 0.310 57.833 57.345 0.296 0.000 1.321 378 W CB -0.567 29.114 29.460 0.369 0.000 1.143 378 W HN 0.030 nan 8.180 nan 0.000 0.501 379 L N 0.132 121.591 121.223 0.392 0.000 2.021 379 L HA -0.246 4.094 4.340 0.001 0.000 0.215 379 L C 2.545 179.602 176.870 0.313 0.000 1.074 379 L CA 1.844 56.853 54.840 0.282 0.000 0.760 379 L CB -1.226 40.878 42.059 0.075 0.000 0.889 379 L HN 0.184 nan 8.230 nan 0.000 0.433 380 G N -1.320 107.621 108.800 0.235 0.000 2.421 380 G HA2 -0.352 3.609 3.960 0.001 0.000 0.216 380 G HA3 -0.352 3.609 3.960 0.001 0.000 0.216 380 G C 1.209 176.241 174.900 0.219 0.000 1.171 380 G CA 0.648 45.855 45.100 0.177 0.000 0.775 380 G HN 0.600 nan 8.290 nan 0.000 0.543 381 W N 0.487 121.844 121.300 0.095 0.000 2.364 381 W HA -0.007 4.653 4.660 0.001 0.000 0.281 381 W C 1.966 178.604 176.519 0.198 0.000 1.219 381 W CA 1.113 58.509 57.345 0.084 0.000 1.220 381 W CB -0.249 29.197 29.460 -0.023 0.000 1.127 381 W HN 0.114 nan 8.180 nan 0.000 0.556 382 F N 1.437 121.487 119.950 0.167 0.000 2.098 382 F HA -0.133 4.395 4.527 0.001 0.000 0.294 382 F C 2.499 178.241 175.800 -0.098 0.000 1.107 382 F CA 2.185 60.178 58.000 -0.011 0.000 1.234 382 F CB -0.779 38.365 39.000 0.241 0.000 1.002 382 F HN -0.243 nan 8.300 nan 0.000 0.472 383 E N 0.364 120.623 120.200 0.098 0.000 2.136 383 E HA -0.316 4.034 4.350 0.001 0.000 0.202 383 E C 1.855 178.363 176.600 -0.154 0.000 1.019 383 E CA 1.973 58.362 56.400 -0.018 0.000 0.819 383 E CB -0.581 29.144 29.700 0.042 0.000 0.739 383 E HN 0.472 nan 8.360 nan 0.000 0.458 384 D N 0.299 120.583 120.400 -0.194 0.000 2.092 384 D HA -0.144 4.496 4.640 0.001 0.000 0.193 384 D C 1.299 177.374 176.300 -0.375 0.000 0.994 384 D CA 1.010 54.852 54.000 -0.263 0.000 0.828 384 D CB -0.120 40.495 40.800 -0.308 0.000 0.963 384 D HN -0.033 nan 8.370 nan 0.000 0.450 385 Q N 0.225 119.663 119.800 -0.603 0.000 2.307 385 Q HA 0.165 4.505 4.340 0.001 0.000 0.216 385 Q C -0.520 175.189 176.000 -0.486 0.000 0.931 385 Q CA 0.139 55.586 55.803 -0.593 0.000 0.953 385 Q CB -1.004 27.245 28.738 -0.813 0.000 1.006 385 Q HN 0.319 nan 8.270 nan 0.000 0.472 386 N N 0.218 118.698 118.700 -0.368 0.000 2.782 386 N HA -0.240 4.501 4.740 0.001 0.000 0.251 386 N C -1.097 174.209 175.510 -0.340 0.000 1.101 386 N CA 0.427 53.313 53.050 -0.272 0.000 0.764 386 N CB -0.589 37.776 38.487 -0.202 0.000 1.122 386 N HN 0.330 nan 8.380 nan 0.000 0.561 387 R N -0.878 119.284 120.500 -0.563 0.000 3.158 387 R HA -0.213 4.128 4.340 0.001 0.000 0.244 387 R C -0.593 175.369 176.300 -0.563 0.000 0.900 387 R CA 1.137 56.806 56.100 -0.718 0.000 0.618 387 R CB -1.274 28.986 30.300 -0.067 0.000 1.061 387 R HN 0.455 nan 8.270 nan 0.000 0.471 388 K N 0.661 120.560 120.400 -0.835 0.000 2.575 388 K HA 0.243 4.564 4.320 0.001 0.000 0.255 388 K C -2.681 173.832 176.600 -0.144 0.000 0.953 388 K CA -1.782 54.369 56.287 -0.227 0.000 0.840 388 K CB 1.893 34.310 32.500 -0.139 0.000 1.303 388 K HN -0.209 nan 8.250 nan 0.000 0.438 389 P HA -0.057 nan 4.420 nan 0.000 0.261 389 P C 0.025 177.374 177.300 0.081 0.000 1.183 389 P CA 0.166 63.398 63.100 0.221 0.000 0.761 389 P CB 0.374 32.228 31.700 0.257 0.000 0.785 390 T N 1.849 116.443 114.554 0.065 0.000 2.701 390 T HA 0.169 4.519 4.350 0.001 0.000 0.303 390 T C -1.717 173.003 174.700 0.032 0.000 1.030 390 T CA -1.153 60.969 62.100 0.036 0.000 1.010 390 T CB -0.202 68.726 68.868 0.101 0.000 1.007 390 T HN 0.154 nan 8.240 nan 0.000 0.532 391 P HA 0.080 nan 4.420 nan 0.000 0.219 391 P C 1.091 178.414 177.300 0.039 0.000 1.154 391 P CA 0.747 63.872 63.100 0.041 0.000 0.826 391 P CB -0.027 31.700 31.700 0.045 0.000 0.795 392 D N -0.068 120.363 120.400 0.051 0.000 2.144 392 D HA -0.157 4.483 4.640 0.001 0.000 0.200 392 D C 1.901 178.189 176.300 -0.020 0.000 0.978 392 D CA 1.170 55.213 54.000 0.071 0.000 0.833 392 D CB -0.521 40.371 40.800 0.154 0.000 0.961 392 D HN 0.064 nan 8.370 nan 0.000 0.470 393 M N -1.231 118.197 119.600 -0.287 0.000 2.254 393 M HA -0.015 4.466 4.480 0.001 0.000 0.265 393 M C 2.058 178.245 176.300 -0.190 0.000 1.066 393 M CA 1.106 56.008 55.300 -0.664 0.000 1.123 393 M CB -0.289 31.557 32.600 -1.256 0.000 1.388 393 M HN 0.011 nan 8.290 nan 0.000 0.425 394 M N 0.970 120.527 119.600 -0.072 0.000 2.229 394 M HA -0.112 4.368 4.480 0.001 0.000 0.264 394 M C 2.170 178.473 176.300 0.004 0.000 1.063 394 M CA 1.741 57.040 55.300 -0.002 0.000 1.114 394 M CB -0.340 32.306 32.600 0.077 0.000 1.387 394 M HN 0.374 nan 8.290 nan 0.000 0.420 395 Q N -1.203 118.616 119.800 0.033 0.000 2.167 395 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 395 Q C 1.843 177.876 176.000 0.056 0.000 0.970 395 Q CA 1.752 57.585 55.803 0.050 0.000 0.855 395 Q CB -0.603 28.178 28.738 0.072 0.000 0.911 395 Q HN 0.724 nan 8.270 nan 0.000 0.438 396 Y N -0.341 119.926 120.300 -0.056 0.000 2.145 396 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 396 Y C 2.008 177.826 175.900 -0.137 0.000 1.145 396 Y CA 1.646 59.722 58.100 -0.040 0.000 1.148 396 Y CB -0.282 38.214 38.460 0.060 0.000 0.981 396 Y HN 0.203 nan 8.280 nan 0.000 0.507 397 A N 0.368 123.045 122.820 -0.239 0.000 1.908 397 A HA -0.269 4.051 4.320 0.001 0.000 0.218 397 A C 2.242 179.632 177.584 -0.322 0.000 1.181 397 A CA 2.087 53.791 52.037 -0.557 0.000 0.627 397 A CB -0.805 17.420 19.000 -1.292 0.000 0.818 397 A HN 0.543 nan 8.150 nan 0.000 0.445 398 K N -0.530 119.784 120.400 -0.143 0.000 2.026 398 K HA -0.157 4.163 4.320 0.001 0.000 0.208 398 K C 2.292 178.846 176.600 -0.077 0.000 1.048 398 K CA 1.460 57.729 56.287 -0.030 0.000 0.929 398 K CB -0.210 32.300 32.500 0.018 0.000 0.713 398 K HN 0.426 nan 8.250 nan 0.000 0.439 399 R N -0.250 120.178 120.500 -0.120 0.000 2.127 399 R HA -0.112 4.228 4.340 0.001 0.000 0.238 399 R C 2.218 178.407 176.300 -0.184 0.000 1.134 399 R CA 1.156 57.177 56.100 -0.132 0.000 0.975 399 R CB -0.224 30.000 30.300 -0.128 0.000 0.865 399 R HN 0.256 nan 8.270 nan 0.000 0.447 400 A N 0.452 123.105 122.820 -0.279 0.000 2.016 400 A HA -0.057 4.263 4.320 0.001 0.000 0.217 400 A C 2.084 179.576 177.584 -0.154 0.000 1.162 400 A CA 1.351 53.221 52.037 -0.280 0.000 0.662 400 A CB 0.041 18.791 19.000 -0.418 0.000 0.812 400 A HN 0.257 nan 8.150 nan 0.000 0.450 401 V N -2.840 117.016 119.914 -0.096 0.000 3.484 401 V HA 0.255 4.376 4.120 0.001 0.000 0.252 401 V C 1.221 177.304 176.094 -0.018 0.000 1.282 401 V CA 0.344 62.627 62.300 -0.028 0.000 1.104 401 V CB -1.207 30.649 31.823 0.056 0.000 0.868 401 V HN 0.541 nan 8.190 nan 0.000 0.457 402 M N 1.746 121.333 119.600 -0.021 0.000 2.198 402 M HA 0.293 4.773 4.480 0.001 0.000 0.292 402 M C 1.326 177.609 176.300 -0.029 0.000 1.150 402 M CA 1.171 56.461 55.300 -0.018 0.000 1.168 402 M CB -0.028 32.562 32.600 -0.017 0.000 1.388 402 M HN 0.967 nan 8.290 nan 0.000 0.447 403 S N -1.636 114.050 115.700 -0.024 0.000 3.017 403 S HA -0.176 4.295 4.470 0.001 0.000 0.283 403 S C -0.172 174.411 174.600 -0.029 0.000 1.304 403 S CA 1.095 59.279 58.200 -0.026 0.000 1.224 403 S CB -2.374 60.807 63.200 -0.031 0.000 1.480 403 S HN 0.719 nan 8.310 nan 0.000 0.698 404 L N 1.120 122.327 121.223 -0.027 0.000 2.397 404 L HA 0.590 4.930 4.340 0.001 0.000 0.271 404 L C 0.551 177.410 176.870 -0.019 0.000 1.148 404 L CA 0.077 54.902 54.840 -0.025 0.000 0.825 404 L CB 1.210 43.255 42.059 -0.023 0.000 1.117 404 L HN 0.465 nan 8.230 nan 0.000 0.456 405 Q N 0.253 120.041 119.800 -0.019 0.000 2.495 405 Q HA 0.546 4.886 4.340 0.001 0.000 0.287 405 Q C -0.084 175.907 176.000 -0.014 0.000 1.078 405 Q CA 0.015 55.809 55.803 -0.015 0.000 0.793 405 Q CB 2.202 30.931 28.738 -0.015 0.000 1.459 405 Q HN 0.718 nan 8.270 nan 0.000 0.422 406 G N 1.223 110.016 108.800 -0.012 0.000 2.248 406 G HA2 -0.217 3.744 3.960 0.001 0.000 0.263 406 G HA3 -0.217 3.744 3.960 0.001 0.000 0.263 406 G C -0.702 174.193 174.900 -0.009 0.000 1.082 406 G CA -0.088 45.005 45.100 -0.011 0.000 0.863 406 G HN 0.354 nan 8.290 nan 0.000 0.495 407 L N 0.609 121.827 121.223 -0.007 0.000 2.283 407 L HA 0.379 4.719 4.340 0.001 0.000 0.287 407 L C 1.446 178.317 176.870 0.001 0.000 1.073 407 L CA -0.753 54.085 54.840 -0.003 0.000 0.822 407 L CB 0.590 42.648 42.059 -0.002 0.000 1.186 407 L HN 0.263 nan 8.230 nan 0.000 0.436 408 R N 1.946 122.448 120.500 0.003 0.000 2.738 408 R HA 0.120 4.461 4.340 0.001 0.000 0.268 408 R C 0.009 176.319 176.300 0.016 0.000 1.062 408 R CA -0.228 55.877 56.100 0.008 0.000 1.158 408 R CB 0.678 30.983 30.300 0.008 0.000 1.046 408 R HN 0.529 nan 8.270 nan 0.000 0.493 409 E N 1.128 121.339 120.200 0.018 0.000 2.283 409 E HA 0.026 4.376 4.350 0.001 0.000 0.271 409 E C -0.398 176.224 176.600 0.038 0.000 1.031 409 E CA -0.532 55.882 56.400 0.024 0.000 0.868 409 E CB 0.683 30.394 29.700 0.017 0.000 1.094 409 E HN 0.308 nan 8.360 nan 0.000 0.401 410 K N 1.305 121.734 120.400 0.049 0.000 3.096 410 K HA -0.150 4.171 4.320 0.001 0.000 0.266 410 K C -0.932 175.719 176.600 0.084 0.000 1.043 410 K CA 1.066 57.395 56.287 0.070 0.000 0.758 410 K CB -1.900 30.638 32.500 0.063 0.000 1.260 410 K HN 0.755 nan 8.250 nan 0.000 0.481 411 T N -2.549 112.054 114.554 0.082 0.000 2.950 411 T HA 0.552 4.903 4.350 0.001 0.000 0.288 411 T C 1.503 176.265 174.700 0.104 0.000 1.035 411 T CA -0.468 61.681 62.100 0.082 0.000 1.028 411 T CB 1.290 70.188 68.868 0.049 0.000 1.109 411 T HN 0.120 nan 8.240 nan 0.000 0.514 412 I N -0.805 119.803 120.570 0.063 0.000 2.761 412 I HA 0.294 4.464 4.170 0.001 0.000 0.261 412 I C 2.177 178.322 176.117 0.047 0.000 1.198 412 I CA 0.771 62.081 61.300 0.016 0.000 1.482 412 I CB -1.179 36.705 38.000 -0.193 0.000 1.100 412 I HN 0.746 nan 8.210 nan 0.000 0.445 413 G N 1.334 110.151 108.800 0.028 0.000 2.433 413 G HA2 -0.303 3.658 3.960 0.001 0.000 0.216 413 G HA3 -0.303 3.658 3.960 0.001 0.000 0.216 413 G C 1.701 176.631 174.900 0.050 0.000 1.186 413 G CA 0.952 46.067 45.100 0.025 0.000 0.779 413 G HN 0.503 nan 8.290 nan 0.000 0.543 414 K N -0.756 119.678 120.400 0.056 0.000 2.148 414 K HA -0.109 4.211 4.320 0.001 0.000 0.204 414 K C 2.108 178.737 176.600 0.049 0.000 1.050 414 K CA 0.999 57.310 56.287 0.040 0.000 0.942 414 K CB -0.381 32.140 32.500 0.035 0.000 0.724 414 K HN 0.378 nan 8.250 nan 0.000 0.446 415 Y N 0.555 120.842 120.300 -0.021 0.000 2.114 415 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 415 Y C 2.025 177.893 175.900 -0.054 0.000 1.143 415 Y CA 1.796 59.876 58.100 -0.034 0.000 1.135 415 Y CB -0.560 37.910 38.460 0.017 0.000 0.980 415 Y HN 0.126 nan 8.280 nan 0.000 0.499 416 A N 0.341 123.287 122.820 0.210 0.000 1.933 416 A HA -0.215 4.105 4.320 0.001 0.000 0.218 416 A C 2.294 179.914 177.584 0.059 0.000 1.175 416 A CA 1.936 54.081 52.037 0.180 0.000 0.628 416 A CB -0.775 18.370 19.000 0.242 0.000 0.814 416 A HN 0.544 nan 8.150 nan 0.000 0.444 417 K N -0.308 120.102 120.400 0.018 0.000 2.097 417 K HA -0.079 4.241 4.320 0.001 0.000 0.205 417 K C 2.101 178.659 176.600 -0.069 0.000 1.050 417 K CA 1.478 57.765 56.287 0.001 0.000 0.938 417 K CB -0.147 32.349 32.500 -0.007 0.000 0.718 417 K HN 0.413 nan 8.250 nan 0.000 0.442 418 S N 0.573 116.180 115.700 -0.154 0.000 2.423 418 S HA -0.121 4.350 4.470 0.001 0.000 0.231 418 S C 1.645 176.060 174.600 -0.308 0.000 1.014 418 S CA 1.303 59.376 58.200 -0.211 0.000 0.965 418 S CB -0.089 62.968 63.200 -0.239 0.000 0.785 418 S HN 0.374 nan 8.310 nan 0.000 0.495 419 E N 0.258 120.165 120.200 -0.488 0.000 2.170 419 E HA 0.098 4.449 4.350 0.001 0.000 0.191 419 E C 1.070 177.313 176.600 -0.595 0.000 0.981 419 E CA 0.957 56.945 56.400 -0.686 0.000 0.830 419 E CB -0.019 29.037 29.700 -1.073 0.000 0.775 419 E HN 0.603 nan 8.360 nan 0.000 0.470 420 F N -0.787 119.120 119.950 -0.072 0.000 2.712 420 F HA 0.237 4.765 4.527 0.001 0.000 0.297 420 F C 0.563 176.341 175.800 -0.037 0.000 1.114 420 F CA -0.552 57.427 58.000 -0.035 0.000 1.305 420 F CB 0.718 39.705 39.000 -0.021 0.000 1.086 420 F HN -0.152 nan 8.300 nan 0.000 0.599 421 D N 2.817 123.275 120.400 0.097 0.000 2.468 421 D HA 0.276 4.916 4.640 0.001 0.000 0.218 421 D C -0.406 175.903 176.300 0.015 0.000 1.155 421 D CA 0.208 54.236 54.000 0.048 0.000 0.924 421 D CB -0.155 40.659 40.800 0.022 0.000 1.029 421 D HN 0.376 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.415 120.400 0.025 0.000 2.780 422 K HA 0.000 4.321 4.320 0.001 0.000 0.191 422 K CA 0.000 56.293 56.287 0.011 0.000 0.838 422 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543