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 3h3n_1_X DATA FIRST_RESID 2 DATA SEQUENCE AEKNYVMAID QGTTSSRAII FDRNGKKIGS SQKEFPQYFP KSGWVEHNAN DATA SEQUENCE EIWNSVQSVI AGAFIESGIR PEAIAGIGIT NQRETTVVWD KTTGQPIANA DATA SEQUENCE IVWQSRQSSP IADQLKVDGH TEMIHEKTGL VIDAYFSATK VRWLLDNIEG DATA SEQUENCE AQEKADNGEL LFGTIDSWLV WKLTDGQVHV TDYSNASRTM LYNIHKLEWD DATA SEQUENCE QEILDLLNIP SSMLPEVKSN SEVYGHTRSY RFYGSEVPIA GMAGDQQAAL DATA SEQUENCE FGQMAFEKGM IKNTYGTGAF IVMNTGEEPQ LSDNDLLTTI GYGINGKVYY DATA SEQUENCE ALEGSIFVAG SAIQWLRDGL RMIETSPQSE ELAAKAKGDN EVYVVPAFTG DATA SEQUENCE LGAPYWDSEA RGAVFGLTRG TTKEDFVRAT LQAVAYQSKD VIDTMKKDSG DATA SEQUENCE IDIPLLKVDG GAAKNDLLMQ FQADILDIDV QRAANLETTA LGAAYLAGLA DATA SEQUENCE VGFWKDLDEL KSMAEEGQMF TPEMPAEERD NLYEGWKQAV AATQTFKFKA DATA SEQUENCE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 E N 1.825 122.050 120.200 0.041 0.000 2.299 3 E HA 0.300 4.644 4.350 -0.010 0.000 0.272 3 E C -0.827 175.808 176.600 0.057 0.000 1.043 3 E CA -0.274 56.147 56.400 0.035 0.000 0.895 3 E CB 0.495 30.210 29.700 0.025 0.000 1.011 3 E HN 0.085 nan 8.360 nan 0.000 0.432 4 K N 4.153 124.584 120.400 0.052 0.000 2.231 4 K HA 0.179 4.493 4.320 -0.010 0.000 0.275 4 K C -0.418 176.236 176.600 0.091 0.000 1.105 4 K CA -0.400 55.934 56.287 0.079 0.000 0.931 4 K CB 0.342 32.880 32.500 0.063 0.000 1.296 4 K HN 0.503 nan 8.250 nan 0.000 0.446 5 N N 2.038 120.740 118.700 0.003 0.000 2.204 5 N HA 0.084 4.817 4.740 -0.010 0.000 0.219 5 N C -0.810 174.450 175.510 -0.417 0.000 1.151 5 N CA 0.059 52.986 53.050 -0.205 0.000 0.867 5 N CB 0.427 38.605 38.487 -0.516 0.000 1.043 5 N HN 0.398 nan 8.380 nan 0.000 0.516 6 Y N -1.152 119.219 120.300 0.118 0.000 2.597 6 Y HA 0.533 5.077 4.550 -0.010 0.000 0.340 6 Y C -0.256 175.388 175.900 -0.427 0.000 1.097 6 Y CA -0.973 57.097 58.100 -0.051 0.000 1.037 6 Y CB 1.583 40.077 38.460 0.057 0.000 1.305 6 Y HN -0.389 nan 8.280 nan 0.000 0.463 7 V N 2.974 122.755 119.914 -0.221 0.000 2.789 7 V HA 0.504 4.618 4.120 -0.010 0.000 0.311 7 V C -0.712 175.415 176.094 0.055 0.000 1.073 7 V CA -0.922 61.234 62.300 -0.240 0.000 0.921 7 V CB 2.192 33.758 31.823 -0.427 0.000 1.009 7 V HN 0.824 nan 8.190 nan 0.000 0.426 8 M N 3.547 123.176 119.600 0.048 0.000 2.436 8 M HA 0.860 5.334 4.480 -0.010 0.000 0.331 8 M C -0.676 175.692 176.300 0.114 0.000 1.135 8 M CA -0.503 54.832 55.300 0.057 0.000 0.987 8 M CB 1.784 34.400 32.600 0.027 0.000 1.687 8 M HN 0.784 nan 8.290 nan 0.000 0.445 9 A N 5.571 128.470 122.820 0.132 0.000 2.343 9 A HA 0.781 5.095 4.320 -0.010 0.000 0.316 9 A C -1.281 176.358 177.584 0.092 0.000 1.104 9 A CA -0.721 51.412 52.037 0.159 0.000 0.768 9 A CB 0.897 20.075 19.000 0.296 0.000 1.213 9 A HN 0.893 nan 8.150 nan 0.000 0.456 10 I N 1.918 122.542 120.570 0.090 0.000 2.406 10 I HA 0.308 4.472 4.170 -0.010 0.000 0.290 10 I C -0.988 175.181 176.117 0.086 0.000 0.999 10 I CA -0.394 60.952 61.300 0.076 0.000 1.124 10 I CB 2.021 40.073 38.000 0.086 0.000 1.289 10 I HN 0.626 nan 8.210 nan 0.000 0.441 11 D N 6.253 126.704 120.400 0.086 0.000 2.461 11 D HA 0.094 4.728 4.640 -0.010 0.000 0.240 11 D C -0.586 175.785 176.300 0.119 0.000 1.094 11 D CA -0.387 53.674 54.000 0.101 0.000 0.868 11 D CB 1.107 41.968 40.800 0.102 0.000 1.062 11 D HN 0.238 nan 8.370 nan 0.000 0.530 12 Q N 3.187 123.065 119.800 0.131 0.000 2.441 12 Q HA 0.436 4.770 4.340 -0.010 0.000 0.234 12 Q C -0.023 176.109 176.000 0.221 0.000 1.078 12 Q CA -0.480 55.418 55.803 0.158 0.000 0.907 12 Q CB 0.882 29.701 28.738 0.134 0.000 1.269 12 Q HN 0.650 nan 8.270 nan 0.000 0.502 13 G N 1.923 110.890 108.800 0.278 0.000 2.525 13 G HA2 0.218 4.172 3.960 -0.010 0.000 0.287 13 G HA3 0.218 4.172 3.960 -0.010 0.000 0.287 13 G C 0.682 175.859 174.900 0.461 0.000 1.350 13 G CA -0.100 45.193 45.100 0.321 0.000 1.039 13 G HN 0.556 nan 8.290 nan 0.000 0.513 14 T N -0.405 114.426 114.554 0.462 0.000 2.777 14 T HA -0.090 4.254 4.350 -0.010 0.000 0.266 14 T C 2.328 177.175 174.700 0.245 0.000 1.040 14 T CA 2.116 64.545 62.100 0.548 0.000 1.141 14 T CB -0.251 68.990 68.868 0.621 0.000 0.868 14 T HN 0.706 nan 8.240 nan 0.000 0.444 15 T N -1.194 113.374 114.554 0.023 0.000 3.043 15 T HA 0.401 4.745 4.350 -0.010 0.000 0.272 15 T C 0.449 174.843 174.700 -0.510 0.000 0.990 15 T CA 0.031 61.902 62.100 -0.382 0.000 0.897 15 T CB 0.207 68.996 68.868 -0.131 0.000 1.111 15 T HN 0.395 nan 8.240 nan 0.000 0.529 16 S N -0.258 115.396 115.700 -0.077 0.000 2.588 16 S HA 0.743 5.207 4.470 -0.010 0.000 0.269 16 S C -1.262 173.543 174.600 0.342 0.000 1.157 16 S CA -0.730 57.546 58.200 0.126 0.000 0.824 16 S CB 1.818 65.055 63.200 0.061 0.000 1.126 16 S HN 0.132 nan 8.310 nan 0.000 0.464 17 S N 0.299 116.172 115.700 0.289 0.000 2.568 17 S HA 0.850 5.314 4.470 -0.010 0.000 0.302 17 S C -0.707 173.958 174.600 0.109 0.000 1.082 17 S CA -0.857 57.458 58.200 0.191 0.000 1.009 17 S CB 1.587 64.863 63.200 0.127 0.000 1.069 17 S HN 0.798 nan 8.310 nan 0.000 0.500 18 R N 0.371 120.919 120.500 0.079 0.000 2.668 18 R HA 0.712 5.046 4.340 -0.010 0.000 0.272 18 R C -2.019 174.290 176.300 0.015 0.000 1.019 18 R CA -0.562 55.562 56.100 0.039 0.000 0.894 18 R CB 1.548 31.877 30.300 0.048 0.000 1.228 18 R HN 0.746 nan 8.270 nan 0.000 0.460 19 A N 4.549 127.349 122.820 -0.033 0.000 2.393 19 A HA 0.739 5.053 4.320 -0.010 0.000 0.306 19 A C -1.138 176.359 177.584 -0.144 0.000 1.050 19 A CA -0.699 51.296 52.037 -0.069 0.000 0.724 19 A CB 1.104 20.050 19.000 -0.091 0.000 1.248 19 A HN 0.600 nan 8.150 nan 0.000 0.424 20 I N 2.317 122.774 120.570 -0.189 0.000 2.619 20 I HA 0.401 4.565 4.170 -0.010 0.000 0.292 20 I C -0.961 174.867 176.117 -0.483 0.000 1.100 20 I CA -0.373 60.695 61.300 -0.387 0.000 1.043 20 I CB 2.195 39.878 38.000 -0.528 0.000 1.239 20 I HN 0.518 nan 8.210 nan 0.000 0.420 21 I N 5.324 125.588 120.570 -0.510 0.000 2.354 21 I HA 0.414 4.578 4.170 -0.010 0.000 0.292 21 I C -0.980 174.933 176.117 -0.340 0.000 0.989 21 I CA -0.353 60.742 61.300 -0.341 0.000 1.188 21 I CB 1.139 38.951 38.000 -0.313 0.000 1.342 21 I HN 0.300 nan 8.210 nan 0.000 0.457 22 F N 3.531 123.565 119.950 0.140 0.000 2.538 22 F HA 0.362 4.883 4.527 -0.010 0.000 0.325 22 F C 0.262 176.306 175.800 0.407 0.000 1.066 22 F CA -0.838 57.318 58.000 0.261 0.000 0.946 22 F CB 1.266 40.455 39.000 0.315 0.000 1.199 22 F HN 0.448 nan 8.300 nan 0.000 0.473 23 D N 0.066 120.861 120.400 0.658 0.000 2.478 23 D HA 0.256 4.890 4.640 -0.010 0.000 0.263 23 D C 1.062 177.710 176.300 0.580 0.000 1.153 23 D CA -0.741 53.590 54.000 0.552 0.000 1.038 23 D CB 0.533 41.576 40.800 0.404 0.000 1.120 23 D HN 0.416 nan 8.370 nan 0.000 0.564 24 R N -0.694 119.993 120.500 0.312 0.000 2.211 24 R HA -0.065 4.269 4.340 -0.010 0.000 0.240 24 R C 0.649 177.183 176.300 0.390 0.000 1.144 24 R CA 1.212 57.332 56.100 0.033 0.000 0.992 24 R CB -0.286 29.810 30.300 -0.339 0.000 0.869 24 R HN 0.366 nan 8.270 nan 0.000 0.462 25 N N -0.848 118.061 118.700 0.349 0.000 2.280 25 N HA 0.103 4.837 4.740 -0.010 0.000 0.192 25 N C 0.475 176.181 175.510 0.326 0.000 1.109 25 N CA 0.932 54.158 53.050 0.293 0.000 0.855 25 N CB 1.174 39.773 38.487 0.187 0.000 0.974 25 N HN 0.397 nan 8.380 nan 0.000 0.482 26 G N 1.260 110.355 108.800 0.491 0.000 2.143 26 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.249 26 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.249 26 G C 0.126 175.265 174.900 0.399 0.000 0.981 26 G CA 0.203 45.532 45.100 0.382 0.000 0.665 26 G HN 0.419 nan 8.290 nan 0.000 0.528 27 K N 0.676 121.331 120.400 0.424 0.000 2.205 27 K HA 0.455 4.769 4.320 -0.010 0.000 0.279 27 K C 0.522 177.374 176.600 0.420 0.000 1.027 27 K CA -0.675 55.829 56.287 0.362 0.000 0.932 27 K CB 0.494 33.144 32.500 0.250 0.000 1.032 27 K HN 0.156 nan 8.250 nan 0.000 0.466 28 K N 5.222 125.796 120.400 0.290 0.000 2.349 28 K HA 0.063 4.377 4.320 -0.010 0.000 0.288 28 K C 0.601 177.209 176.600 0.013 0.000 1.058 28 K CA -0.374 55.936 56.287 0.038 0.000 0.953 28 K CB 0.501 32.980 32.500 -0.035 0.000 0.997 28 K HN 0.548 nan 8.250 nan 0.000 0.477 29 I N 2.538 123.078 120.570 -0.051 0.000 3.339 29 I HA 0.183 4.347 4.170 -0.010 0.000 0.285 29 I C 1.034 177.082 176.117 -0.115 0.000 1.201 29 I CA 0.396 61.669 61.300 -0.045 0.000 1.434 29 I CB -0.078 37.890 38.000 -0.053 0.000 1.152 29 I HN 0.742 nan 8.210 nan 0.000 0.443 30 G N -0.116 108.573 108.800 -0.186 0.000 2.742 30 G HA2 0.511 4.465 3.960 -0.010 0.000 0.296 30 G HA3 0.511 4.465 3.960 -0.010 0.000 0.296 30 G C -1.472 173.294 174.900 -0.224 0.000 1.436 30 G CA -0.210 44.779 45.100 -0.185 0.000 0.928 30 G HN -0.009 nan 8.290 nan 0.000 0.520 31 S N -0.411 115.189 115.700 -0.167 0.000 2.556 31 S HA 0.856 5.320 4.470 -0.010 0.000 0.271 31 S C -1.109 173.427 174.600 -0.107 0.000 1.135 31 S CA -0.246 57.861 58.200 -0.155 0.000 0.858 31 S CB 2.046 65.169 63.200 -0.128 0.000 1.114 31 S HN 1.474 nan 8.310 nan 0.000 0.468 32 S N 1.691 117.336 115.700 -0.091 0.000 2.533 32 S HA 0.622 5.086 4.470 -0.010 0.000 0.271 32 S C -1.825 172.756 174.600 -0.032 0.000 1.143 32 S CA -0.465 57.700 58.200 -0.059 0.000 0.891 32 S CB 1.741 64.900 63.200 -0.070 0.000 1.105 32 S HN 0.856 nan 8.310 nan 0.000 0.468 33 Q N 2.523 122.317 119.800 -0.010 0.000 2.359 33 Q HA 0.633 4.967 4.340 -0.010 0.000 0.274 33 Q C -1.891 174.123 176.000 0.024 0.000 1.074 33 Q CA -0.703 55.110 55.803 0.016 0.000 0.810 33 Q CB 1.700 30.452 28.738 0.024 0.000 1.342 33 Q HN 0.656 nan 8.270 nan 0.000 0.427 34 K N 2.472 122.903 120.400 0.050 0.000 2.550 34 K HA 0.298 4.612 4.320 -0.010 0.000 0.252 34 K C -1.276 175.383 176.600 0.098 0.000 0.943 34 K CA -0.422 55.899 56.287 0.057 0.000 0.806 34 K CB 1.863 34.392 32.500 0.048 0.000 1.289 34 K HN 0.701 nan 8.250 nan 0.000 0.435 35 E N 2.464 122.691 120.200 0.046 0.000 2.371 35 E HA 0.298 4.642 4.350 -0.010 0.000 0.257 35 E C -0.639 175.993 176.600 0.053 0.000 1.134 35 E CA -0.393 55.991 56.400 -0.026 0.000 0.919 35 E CB 0.617 30.264 29.700 -0.088 0.000 1.025 35 E HN 0.370 nan 8.360 nan 0.000 0.438 36 F N -1.888 118.026 119.950 -0.060 0.000 2.626 36 F HA 0.558 5.079 4.527 -0.009 0.000 0.311 36 F C -2.834 172.883 175.800 -0.137 0.000 1.088 36 F CA -3.347 54.605 58.000 -0.080 0.000 0.949 36 F CB 0.038 38.990 39.000 -0.080 0.000 1.322 36 F HN 0.139 nan 8.300 nan 0.000 0.461 37 P HA 0.084 nan 4.420 nan 0.000 0.264 37 P C -1.114 175.910 177.300 -0.459 0.000 1.183 37 P CA 0.149 63.082 63.100 -0.280 0.000 0.763 37 P CB 0.477 32.023 31.700 -0.257 0.000 0.807 38 Q N 2.303 121.749 119.800 -0.591 0.000 2.316 38 Q HA 0.389 4.723 4.340 -0.010 0.000 0.264 38 Q C -0.910 174.502 176.000 -0.980 0.000 0.987 38 Q CA -0.409 55.055 55.803 -0.564 0.000 0.852 38 Q CB 1.462 29.988 28.738 -0.353 0.000 1.287 38 Q HN 0.441 nan 8.270 nan 0.000 0.448 39 Y N 1.197 121.162 120.300 -0.557 0.000 2.393 39 Y HA 0.459 5.003 4.550 -0.011 0.000 0.341 39 Y C -0.340 175.123 175.900 -0.728 0.000 0.988 39 Y CA -0.918 56.894 58.100 -0.479 0.000 1.078 39 Y CB 1.191 39.562 38.460 -0.149 0.000 1.203 39 Y HN 0.412 nan 8.280 nan 0.000 0.453 40 F N 3.716 123.777 119.950 0.186 0.000 2.531 40 F HA 0.344 4.864 4.527 -0.011 0.000 0.333 40 F C -1.635 174.212 175.800 0.078 0.000 1.292 40 F CA -2.025 56.042 58.000 0.112 0.000 1.184 40 F CB 0.655 39.683 39.000 0.046 0.000 1.426 40 F HN 0.386 nan 8.300 nan 0.000 0.559 41 P HA -0.131 nan 4.420 nan 0.000 0.219 41 P C 0.074 177.264 177.300 -0.182 0.000 1.146 41 P CA 1.143 64.269 63.100 0.043 0.000 0.808 41 P CB 0.884 32.644 31.700 0.100 0.000 0.779 42 K N -1.015 119.213 120.400 -0.287 0.000 2.551 42 K HA 0.339 4.653 4.320 -0.010 0.000 0.269 42 K C -0.810 175.640 176.600 -0.250 0.000 0.949 42 K CA -0.661 55.304 56.287 -0.536 0.000 0.849 42 K CB 2.085 33.728 32.500 -1.427 0.000 1.411 42 K HN -0.318 nan 8.250 nan 0.000 0.432 43 S N 1.010 116.615 115.700 -0.159 0.000 2.596 43 S HA 0.258 4.722 4.470 -0.010 0.000 0.298 43 S C 1.025 175.676 174.600 0.086 0.000 1.255 43 S CA 1.937 60.119 58.200 -0.030 0.000 1.083 43 S CB -0.510 62.673 63.200 -0.029 0.000 0.837 43 S HN 0.897 nan 8.310 nan 0.000 0.499 44 G N 4.433 113.315 108.800 0.137 0.000 2.234 44 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.235 44 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.235 44 G C -0.210 174.876 174.900 0.310 0.000 0.997 44 G CA 0.021 45.240 45.100 0.198 0.000 0.623 44 G HN 0.623 nan 8.290 nan 0.000 0.514 45 W N 0.516 121.817 121.300 0.001 0.000 2.315 45 W HA 0.672 5.327 4.660 -0.008 0.000 0.316 45 W C 0.071 176.600 176.519 0.016 0.000 1.211 45 W CA -0.959 56.359 57.345 -0.045 0.000 1.201 45 W CB 1.449 30.875 29.460 -0.056 0.000 1.184 45 W HN 0.198 nan 8.180 nan 0.000 0.544 46 V N 3.522 123.481 119.914 0.075 0.000 2.569 46 V HA 0.413 4.527 4.120 -0.010 0.000 0.301 46 V C -0.389 175.583 176.094 -0.202 0.000 1.044 46 V CA -1.183 61.076 62.300 -0.067 0.000 0.874 46 V CB 1.572 33.325 31.823 -0.117 0.000 1.002 46 V HN 0.490 nan 8.190 nan 0.000 0.424 47 E N 2.381 122.472 120.200 -0.181 0.000 2.393 47 E HA 0.638 4.982 4.350 -0.010 0.000 0.273 47 E C -1.470 175.184 176.600 0.090 0.000 0.918 47 E CA -0.943 55.396 56.400 -0.102 0.000 0.773 47 E CB 3.042 32.742 29.700 -0.000 0.000 1.275 47 E HN 0.794 nan 8.360 nan 0.000 0.451 48 H N 0.303 119.455 119.070 0.136 0.000 2.747 48 H HA 0.267 4.817 4.556 -0.011 0.000 0.371 48 H C -0.669 174.769 175.328 0.183 0.000 1.161 48 H CA -1.098 55.099 56.048 0.248 0.000 1.167 48 H CB 1.811 31.711 29.762 0.230 0.000 1.732 48 H HN 0.250 nan 8.280 nan 0.000 0.544 49 N N 1.568 120.501 118.700 0.387 0.000 2.420 49 N HA 0.074 4.808 4.740 -0.010 0.000 0.249 49 N C 0.606 176.177 175.510 0.101 0.000 1.033 49 N CA -0.010 53.148 53.050 0.180 0.000 0.944 49 N CB 1.448 40.062 38.487 0.212 0.000 1.113 49 N HN 0.792 nan 8.380 nan 0.000 0.502 50 A N 4.474 127.274 122.820 -0.033 0.000 2.024 50 A HA -0.171 4.143 4.320 -0.010 0.000 0.220 50 A C 1.756 179.469 177.584 0.215 0.000 1.164 50 A CA 1.146 53.093 52.037 -0.150 0.000 0.643 50 A CB -0.177 18.352 19.000 -0.786 0.000 0.806 50 A HN 0.744 nan 8.150 nan 0.000 0.451 51 N N -0.133 118.700 118.700 0.222 0.000 2.300 51 N HA -0.086 4.648 4.740 -0.010 0.000 0.179 51 N C 1.543 177.221 175.510 0.279 0.000 1.016 51 N CA 1.285 54.547 53.050 0.353 0.000 0.876 51 N CB -0.285 38.356 38.487 0.257 0.000 0.979 51 N HN 0.669 nan 8.380 nan 0.000 0.432 52 E N 0.609 120.916 120.200 0.178 0.000 2.152 52 E HA 0.000 4.344 4.350 -0.010 0.000 0.192 52 E C 1.906 178.501 176.600 -0.008 0.000 0.983 52 E CA 0.371 56.843 56.400 0.121 0.000 0.818 52 E CB 0.074 29.880 29.700 0.178 0.000 0.758 52 E HN 0.330 nan 8.360 nan 0.000 0.467 53 I N 0.812 121.323 120.570 -0.099 0.000 2.179 53 I HA -0.252 3.912 4.170 -0.010 0.000 0.242 53 I C 2.407 178.519 176.117 -0.009 0.000 1.088 53 I CA 1.042 62.131 61.300 -0.351 0.000 1.357 53 I CB -0.311 37.522 38.000 -0.279 0.000 1.051 53 I HN 0.382 nan 8.210 nan 0.000 0.409 54 W N 2.295 123.623 121.300 0.046 0.000 2.338 54 W HA -0.260 4.394 4.660 -0.010 0.000 0.304 54 W C 2.108 178.618 176.519 -0.014 0.000 1.212 54 W CA 1.395 58.749 57.345 0.016 0.000 1.264 54 W CB -0.245 29.233 29.460 0.029 0.000 1.142 54 W HN 0.190 nan 8.180 nan 0.000 0.512 55 N N 0.654 119.275 118.700 -0.132 0.000 2.166 55 N HA -0.185 4.549 4.740 -0.010 0.000 0.186 55 N C 2.015 177.391 175.510 -0.224 0.000 1.019 55 N CA 2.243 55.143 53.050 -0.250 0.000 0.856 55 N CB -0.900 37.554 38.487 -0.055 0.000 0.993 55 N HN 0.235 nan 8.380 nan 0.000 0.426 56 S N -0.360 115.258 115.700 -0.137 0.000 2.402 56 S HA -0.034 4.430 4.470 -0.010 0.000 0.229 56 S C 2.072 176.598 174.600 -0.124 0.000 1.021 56 S CA 0.784 58.939 58.200 -0.075 0.000 0.974 56 S CB -0.597 62.609 63.200 0.010 0.000 0.800 56 S HN 0.028 nan 8.310 nan 0.000 0.484 57 V N 2.081 121.871 119.914 -0.207 0.000 2.379 57 V HA -0.135 3.979 4.120 -0.010 0.000 0.245 57 V C 2.890 178.787 176.094 -0.328 0.000 1.044 57 V CA 1.875 64.049 62.300 -0.209 0.000 1.036 57 V CB -0.867 30.863 31.823 -0.154 0.000 0.664 57 V HN 0.543 nan 8.190 nan 0.000 0.453 58 Q N -0.238 119.213 119.800 -0.582 0.000 2.124 58 Q HA -0.175 4.159 4.340 -0.010 0.000 0.202 58 Q C 2.496 178.364 176.000 -0.219 0.000 0.977 58 Q CA 1.926 57.428 55.803 -0.501 0.000 0.850 58 Q CB -0.257 28.104 28.738 -0.629 0.000 0.901 58 Q HN 0.596 nan 8.270 nan 0.000 0.429 59 S N 0.702 116.294 115.700 -0.180 0.000 2.356 59 S HA -0.133 4.331 4.470 -0.010 0.000 0.223 59 S C 2.249 176.810 174.600 -0.065 0.000 1.032 59 S CA 1.543 59.688 58.200 -0.091 0.000 1.005 59 S CB -0.355 62.806 63.200 -0.064 0.000 0.867 59 S HN 0.456 nan 8.310 nan 0.000 0.449 60 V N 0.155 120.028 119.914 -0.069 0.000 2.667 60 V HA 0.033 4.147 4.120 -0.010 0.000 0.252 60 V C 1.854 177.903 176.094 -0.075 0.000 1.065 60 V CA 1.084 63.350 62.300 -0.057 0.000 1.083 60 V CB -0.928 30.873 31.823 -0.036 0.000 0.692 60 V HN 0.408 nan 8.190 nan 0.000 0.468 61 I N 1.319 121.853 120.570 -0.061 0.000 2.179 61 I HA -0.165 3.999 4.170 -0.010 0.000 0.242 61 I C 2.968 179.086 176.117 0.001 0.000 1.088 61 I CA 1.735 63.011 61.300 -0.040 0.000 1.357 61 I CB -0.623 37.414 38.000 0.062 0.000 1.051 61 I HN 0.384 nan 8.210 nan 0.000 0.409 62 A N 0.883 123.736 122.820 0.056 0.000 1.877 62 A HA -0.130 4.184 4.320 -0.010 0.000 0.216 62 A C 2.438 180.013 177.584 -0.016 0.000 1.186 62 A CA 1.871 53.935 52.037 0.044 0.000 0.620 62 A CB -1.474 17.537 19.000 0.018 0.000 0.822 62 A HN 0.463 nan 8.150 nan 0.000 0.443 63 G N -0.475 108.298 108.800 -0.045 0.000 2.442 63 G HA2 -0.041 3.913 3.960 -0.010 0.000 0.219 63 G HA3 -0.041 3.913 3.960 -0.010 0.000 0.219 63 G C 1.718 176.563 174.900 -0.092 0.000 1.141 63 G CA 1.566 46.630 45.100 -0.060 0.000 0.763 63 G HN 0.817 nan 8.290 nan 0.000 0.554 64 A N 0.254 122.982 122.820 -0.154 0.000 1.898 64 A HA 0.176 4.490 4.320 -0.010 0.000 0.216 64 A C 2.151 179.581 177.584 -0.257 0.000 1.181 64 A CA 1.293 53.183 52.037 -0.244 0.000 0.620 64 A CB -0.484 18.302 19.000 -0.357 0.000 0.819 64 A HN 0.258 nan 8.150 nan 0.000 0.442 65 F N 0.094 119.941 119.950 -0.171 0.000 2.134 65 F HA -0.084 4.437 4.527 -0.010 0.000 0.299 65 F C 2.148 177.833 175.800 -0.192 0.000 1.097 65 F CA 1.029 58.900 58.000 -0.214 0.000 1.264 65 F CB -0.494 38.311 39.000 -0.325 0.000 1.001 65 F HN 0.116 nan 8.300 nan 0.000 0.479 66 I N -0.339 120.237 120.570 0.011 0.000 2.226 66 I HA -0.282 3.882 4.170 -0.010 0.000 0.245 66 I C 2.510 178.600 176.117 -0.045 0.000 1.100 66 I CA 1.613 62.892 61.300 -0.035 0.000 1.374 66 I CB -0.462 37.510 38.000 -0.046 0.000 1.057 66 I HN 0.176 nan 8.210 nan 0.000 0.413 67 E N 0.706 120.870 120.200 -0.060 0.000 2.150 67 E HA -0.205 4.139 4.350 -0.010 0.000 0.193 67 E C 2.260 178.818 176.600 -0.069 0.000 0.985 67 E CA 1.565 57.927 56.400 -0.063 0.000 0.814 67 E CB 0.119 29.775 29.700 -0.073 0.000 0.752 67 E HN 0.528 nan 8.360 nan 0.000 0.466 68 S N -1.113 114.533 115.700 -0.090 0.000 2.425 68 S HA 0.072 4.536 4.470 -0.010 0.000 0.225 68 S C 1.701 176.251 174.600 -0.084 0.000 1.024 68 S CA 0.859 58.993 58.200 -0.109 0.000 0.951 68 S CB 0.155 63.247 63.200 -0.180 0.000 0.796 68 S HN 0.431 nan 8.310 nan 0.000 0.498 69 G N 1.100 109.869 108.800 -0.052 0.000 2.143 69 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.248 69 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.248 69 G C -0.004 174.867 174.900 -0.049 0.000 0.991 69 G CA 0.259 45.332 45.100 -0.045 0.000 0.689 69 G HN 0.496 nan 8.290 nan 0.000 0.522 70 I N 0.510 121.052 120.570 -0.047 0.000 2.532 70 I HA 0.391 4.555 4.170 -0.010 0.000 0.292 70 I C 1.181 177.307 176.117 0.015 0.000 1.014 70 I CA -0.697 60.568 61.300 -0.059 0.000 1.340 70 I CB 1.061 38.924 38.000 -0.229 0.000 1.422 70 I HN 0.101 nan 8.210 nan 0.000 0.528 71 R N 5.804 126.297 120.500 -0.012 0.000 2.459 71 R HA 0.238 4.572 4.340 -0.010 0.000 0.281 71 R C -1.560 174.686 176.300 -0.090 0.000 1.050 71 R CA -1.331 54.703 56.100 -0.110 0.000 1.055 71 R CB 0.531 30.803 30.300 -0.048 0.000 1.045 71 R HN 0.311 nan 8.270 nan 0.000 0.495 72 P HA -0.217 nan 4.420 nan 0.000 0.218 72 P C 0.573 177.984 177.300 0.185 0.000 1.148 72 P CA 1.253 64.270 63.100 -0.138 0.000 0.822 72 P CB 0.134 31.661 31.700 -0.288 0.000 0.784 73 E N -0.400 119.853 120.200 0.090 0.000 2.472 73 E HA -0.047 4.297 4.350 -0.010 0.000 0.200 73 E C 1.329 178.004 176.600 0.125 0.000 1.046 73 E CA 0.781 57.243 56.400 0.103 0.000 0.871 73 E CB -0.564 29.170 29.700 0.057 0.000 0.806 73 E HN 0.135 nan 8.360 nan 0.000 0.533 74 A N 1.144 124.071 122.820 0.178 0.000 2.308 74 A HA 0.205 4.519 4.320 -0.010 0.000 0.217 74 A C 0.621 178.372 177.584 0.279 0.000 1.216 74 A CA -0.336 51.843 52.037 0.237 0.000 0.864 74 A CB 0.167 19.365 19.000 0.330 0.000 0.902 74 A HN 0.146 nan 8.150 nan 0.000 0.499 75 I N 0.628 121.348 120.570 0.250 0.000 2.352 75 I HA 0.223 4.387 4.170 -0.010 0.000 0.290 75 I C 1.434 177.577 176.117 0.043 0.000 1.036 75 I CA 0.036 61.450 61.300 0.189 0.000 1.336 75 I CB 0.791 38.966 38.000 0.290 0.000 1.407 75 I HN 0.225 nan 8.210 nan 0.000 0.497 76 A N 5.259 128.034 122.820 -0.075 0.000 2.021 76 A HA 0.450 4.764 4.320 -0.010 0.000 0.216 76 A C 1.031 178.538 177.584 -0.129 0.000 1.163 76 A CA 0.972 52.941 52.037 -0.114 0.000 0.676 76 A CB -0.027 18.859 19.000 -0.190 0.000 0.818 76 A HN 0.840 nan 8.150 nan 0.000 0.453 77 G N -1.653 107.051 108.800 -0.161 0.000 2.547 77 G HA2 0.500 4.454 3.960 -0.010 0.000 0.291 77 G HA3 0.500 4.454 3.960 -0.010 0.000 0.291 77 G C -1.459 173.387 174.900 -0.090 0.000 1.471 77 G CA -0.656 44.374 45.100 -0.117 0.000 0.798 77 G HN 0.142 nan 8.290 nan 0.000 0.504 78 I N 0.480 121.013 120.570 -0.060 0.000 2.509 78 I HA 0.637 4.801 4.170 -0.010 0.000 0.293 78 I C 0.578 176.720 176.117 0.043 0.000 1.020 78 I CA -0.863 60.427 61.300 -0.017 0.000 1.088 78 I CB 2.436 40.397 38.000 -0.066 0.000 1.267 78 I HN 0.660 nan 8.210 nan 0.000 0.430 79 G N 6.350 115.195 108.800 0.075 0.000 2.452 79 G HA2 0.802 4.756 3.960 -0.010 0.000 0.324 79 G HA3 0.802 4.756 3.960 -0.010 0.000 0.324 79 G C -0.988 173.962 174.900 0.084 0.000 1.214 79 G CA -0.443 44.713 45.100 0.093 0.000 0.947 79 G HN 0.463 nan 8.290 nan 0.000 0.478 80 I N 0.938 121.550 120.570 0.069 0.000 2.465 80 I HA 0.475 4.639 4.170 -0.010 0.000 0.291 80 I C -0.057 176.088 176.117 0.047 0.000 1.014 80 I CA -0.595 60.740 61.300 0.057 0.000 1.093 80 I CB 2.668 40.689 38.000 0.035 0.000 1.267 80 I HN 0.458 nan 8.210 nan 0.000 0.431 81 T N 5.566 120.157 114.554 0.061 0.000 2.906 81 T HA 0.609 4.953 4.350 -0.010 0.000 0.295 81 T C -1.392 173.352 174.700 0.072 0.000 1.061 81 T CA -0.622 61.511 62.100 0.055 0.000 1.000 81 T CB 1.332 70.233 68.868 0.055 0.000 1.103 81 T HN 0.851 nan 8.240 nan 0.000 0.486 82 N N 1.816 120.555 118.700 0.067 0.000 2.708 82 N HA 0.223 4.957 4.740 -0.010 0.000 0.257 82 N C -1.358 174.203 175.510 0.086 0.000 1.373 82 N CA -0.884 52.225 53.050 0.098 0.000 0.843 82 N CB 1.346 39.897 38.487 0.107 0.000 1.503 82 N HN 0.793 nan 8.380 nan 0.000 0.504 83 Q N 0.639 120.531 119.800 0.154 0.000 2.300 83 Q HA 0.247 4.581 4.340 -0.010 0.000 0.280 83 Q C -0.337 175.726 176.000 0.105 0.000 1.033 83 Q CA 0.042 55.939 55.803 0.157 0.000 0.903 83 Q CB 0.865 29.857 28.738 0.424 0.000 1.195 83 Q HN 0.382 nan 8.270 nan 0.000 0.386 84 R N 1.736 122.203 120.500 -0.056 0.000 2.541 84 R HA 0.130 4.464 4.340 -0.010 0.000 0.263 84 R C 0.094 176.450 176.300 0.093 0.000 1.112 84 R CA -0.377 55.716 56.100 -0.011 0.000 1.170 84 R CB 0.372 30.610 30.300 -0.103 0.000 1.167 84 R HN 0.886 nan 8.270 nan 0.000 0.582 85 E N -1.442 118.828 120.200 0.117 0.000 5.229 85 E HA -0.254 4.090 4.350 -0.010 0.000 0.167 85 E C -0.358 176.386 176.600 0.240 0.000 1.240 85 E CA 2.233 58.740 56.400 0.178 0.000 2.124 85 E CB -1.502 28.256 29.700 0.096 0.000 1.848 85 E HN 0.669 nan 8.360 nan 0.000 0.388 86 T N 2.078 116.804 114.554 0.287 0.000 2.819 86 T HA 0.123 4.467 4.350 -0.010 0.000 0.282 86 T C 0.069 174.880 174.700 0.185 0.000 1.013 86 T CA 1.185 63.426 62.100 0.236 0.000 1.159 86 T CB 0.304 69.344 68.868 0.287 0.000 1.007 86 T HN 0.147 nan 8.240 nan 0.000 0.514 87 T N 3.923 118.569 114.554 0.154 0.000 2.797 87 T HA 0.570 4.914 4.350 -0.010 0.000 0.279 87 T C -0.238 174.525 174.700 0.105 0.000 0.991 87 T CA -0.649 61.571 62.100 0.200 0.000 0.979 87 T CB 1.235 70.277 68.868 0.291 0.000 0.943 87 T HN 0.360 nan 8.240 nan 0.000 0.444 88 V N 3.106 123.073 119.914 0.087 0.000 2.680 88 V HA 0.680 4.794 4.120 -0.010 0.000 0.309 88 V C -0.513 175.674 176.094 0.155 0.000 1.052 88 V CA -0.828 61.480 62.300 0.014 0.000 0.908 88 V CB 2.067 33.755 31.823 -0.225 0.000 1.001 88 V HN 0.674 nan 8.190 nan 0.000 0.431 89 V N 3.968 123.942 119.914 0.099 0.000 2.531 89 V HA 0.673 4.787 4.120 -0.010 0.000 0.301 89 V C -0.927 175.195 176.094 0.045 0.000 1.034 89 V CA -0.446 61.859 62.300 0.008 0.000 0.865 89 V CB 1.693 33.516 31.823 0.000 0.000 0.995 89 V HN 1.072 nan 8.190 nan 0.000 0.424 90 W N 2.662 123.826 121.300 -0.227 0.000 3.047 90 W HA 0.659 5.313 4.660 -0.010 0.000 0.341 90 W C -0.932 175.459 176.519 -0.213 0.000 1.225 90 W CA -0.909 56.297 57.345 -0.232 0.000 1.150 90 W CB 0.880 30.172 29.460 -0.279 0.000 1.470 90 W HN 0.502 nan 8.180 nan 0.000 0.578 91 D N 2.155 122.601 120.400 0.078 0.000 2.317 91 D HA 0.026 4.660 4.640 -0.010 0.000 0.252 91 D C 1.165 177.511 176.300 0.077 0.000 1.174 91 D CA 0.017 54.023 54.000 0.009 0.000 0.866 91 D CB 1.527 42.367 40.800 0.067 0.000 1.127 91 D HN 0.680 nan 8.370 nan 0.000 0.467 92 K N 1.853 122.228 120.400 -0.041 0.000 2.097 92 K HA -0.136 4.178 4.320 -0.010 0.000 0.206 92 K C 1.435 178.234 176.600 0.331 0.000 1.049 92 K CA 1.268 57.625 56.287 0.117 0.000 0.933 92 K CB -0.161 32.356 32.500 0.028 0.000 0.717 92 K HN 0.209 nan 8.250 nan 0.000 0.442 93 T N 0.722 115.393 114.554 0.196 0.000 2.770 93 T HA -0.109 4.235 4.350 -0.010 0.000 0.263 93 T C 2.070 176.897 174.700 0.210 0.000 1.039 93 T CA 1.870 64.080 62.100 0.182 0.000 1.142 93 T CB -0.314 68.615 68.868 0.103 0.000 0.868 93 T HN 0.664 nan 8.240 nan 0.000 0.435 94 T N -1.180 113.494 114.554 0.201 0.000 3.054 94 T HA 0.339 4.683 4.350 -0.010 0.000 0.259 94 T C 1.880 176.745 174.700 0.276 0.000 1.092 94 T CA 0.958 63.172 62.100 0.190 0.000 1.121 94 T CB -0.269 68.680 68.868 0.135 0.000 0.912 94 T HN 0.528 nan 8.240 nan 0.000 0.489 95 G N 1.266 110.306 108.800 0.400 0.000 2.155 95 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.257 95 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.257 95 G C -0.135 174.958 174.900 0.323 0.000 0.983 95 G CA 0.007 45.398 45.100 0.484 0.000 0.676 95 G HN 0.632 nan 8.290 nan 0.000 0.528 96 Q N 0.318 120.269 119.800 0.253 0.000 2.274 96 Q HA 0.409 4.743 4.340 -0.010 0.000 0.256 96 Q C -2.295 173.800 176.000 0.159 0.000 0.927 96 Q CA -1.913 54.003 55.803 0.190 0.000 0.939 96 Q CB 1.437 30.255 28.738 0.133 0.000 1.201 96 Q HN 0.213 nan 8.270 nan 0.000 0.426 97 P HA 0.028 nan 4.420 nan 0.000 0.267 97 P C 0.841 178.158 177.300 0.028 0.000 1.200 97 P CA 0.134 63.234 63.100 0.000 0.000 0.772 97 P CB 0.426 32.026 31.700 -0.167 0.000 0.855 98 I N -0.494 120.090 120.570 0.024 0.000 3.111 98 I HA 0.342 4.506 4.170 -0.010 0.000 0.272 98 I C 0.609 176.740 176.117 0.023 0.000 1.268 98 I CA 0.559 61.871 61.300 0.020 0.000 1.467 98 I CB -0.145 37.858 38.000 0.006 0.000 1.087 98 I HN 0.232 nan 8.210 nan 0.000 0.467 99 A N 0.497 123.327 122.820 0.016 0.000 2.410 99 A HA 0.397 4.711 4.320 -0.010 0.000 0.300 99 A C -1.113 176.469 177.584 -0.003 0.000 1.077 99 A CA -0.831 51.222 52.037 0.027 0.000 0.610 99 A CB 0.066 19.116 19.000 0.082 0.000 1.371 99 A HN 0.148 nan 8.150 nan 0.000 0.510 100 N N 0.553 119.252 118.700 -0.001 0.000 2.416 100 N HA 0.452 5.186 4.740 -0.010 0.000 0.246 100 N C 0.354 175.848 175.510 -0.026 0.000 1.260 100 N CA 0.841 53.878 53.050 -0.021 0.000 0.897 100 N CB 0.800 39.272 38.487 -0.025 0.000 1.110 100 N HN 1.029 nan 8.380 nan 0.000 0.439 101 A N 1.520 124.321 122.820 -0.033 0.000 2.351 101 A HA 0.407 4.721 4.320 -0.010 0.000 0.257 101 A C 0.337 177.882 177.584 -0.066 0.000 1.087 101 A CA -0.332 51.678 52.037 -0.045 0.000 0.798 101 A CB 0.058 19.034 19.000 -0.041 0.000 1.033 101 A HN 0.641 nan 8.150 nan 0.000 0.488 102 I N 2.524 123.042 120.570 -0.087 0.000 2.312 102 I HA 0.207 4.371 4.170 -0.010 0.000 0.290 102 I C -0.196 175.838 176.117 -0.140 0.000 1.008 102 I CA -0.571 60.622 61.300 -0.178 0.000 1.226 102 I CB 1.397 39.255 38.000 -0.237 0.000 1.371 102 I HN 0.329 nan 8.210 nan 0.000 0.468 103 V N 6.299 126.064 119.914 -0.248 0.000 2.924 103 V HA -0.034 4.080 4.120 -0.010 0.000 0.305 103 V C 1.252 177.273 176.094 -0.121 0.000 1.073 103 V CA -0.333 61.810 62.300 -0.262 0.000 1.098 103 V CB 0.848 32.316 31.823 -0.591 0.000 1.000 103 V HN 0.940 nan 8.190 nan 0.000 0.484 104 W N 1.645 122.971 121.300 0.044 0.000 2.364 104 W HA -0.193 4.461 4.660 -0.008 0.000 0.281 104 W C 1.293 177.883 176.519 0.118 0.000 1.219 104 W CA 1.087 58.518 57.345 0.143 0.000 1.220 104 W CB -0.746 28.886 29.460 0.286 0.000 1.127 104 W HN 0.665 nan 8.180 nan 0.000 0.556 105 Q N 1.144 120.581 119.800 -0.605 0.000 2.297 105 Q HA -0.045 4.289 4.340 -0.010 0.000 0.204 105 Q C 1.351 177.178 176.000 -0.289 0.000 0.962 105 Q CA 0.712 56.156 55.803 -0.599 0.000 0.879 105 Q CB -0.109 28.148 28.738 -0.801 0.000 0.947 105 Q HN 0.051 nan 8.270 nan 0.000 0.462 106 S N 0.241 115.794 115.700 -0.245 0.000 2.560 106 S HA 0.058 4.522 4.470 -0.010 0.000 0.284 106 S C 0.716 175.193 174.600 -0.205 0.000 1.327 106 S CA -0.261 57.810 58.200 -0.215 0.000 1.055 106 S CB 0.465 63.480 63.200 -0.308 0.000 0.868 106 S HN 0.180 nan 8.310 nan 0.000 0.506 107 R N 2.440 122.833 120.500 -0.178 0.000 2.472 107 R HA 0.080 4.414 4.340 -0.010 0.000 0.279 107 R C 1.888 178.050 176.300 -0.229 0.000 0.953 107 R CA 0.118 56.136 56.100 -0.137 0.000 1.088 107 R CB -0.471 29.813 30.300 -0.027 0.000 1.197 107 R HN 0.889 nan 8.270 nan 0.000 0.536 108 Q N 0.430 119.884 119.800 -0.578 0.000 2.234 108 Q HA -0.092 4.242 4.340 -0.010 0.000 0.206 108 Q C 0.811 176.457 176.000 -0.589 0.000 0.980 108 Q CA 1.950 57.146 55.803 -1.012 0.000 0.869 108 Q CB -0.123 27.221 28.738 -2.323 0.000 0.912 108 Q HN 0.133 nan 8.270 nan 0.000 0.436 109 S N 0.073 115.532 115.700 -0.401 0.000 2.614 109 S HA 0.115 4.579 4.470 -0.010 0.000 0.230 109 S C 1.603 176.212 174.600 0.015 0.000 0.952 109 S CA 0.046 58.198 58.200 -0.081 0.000 0.949 109 S CB 0.442 63.609 63.200 -0.055 0.000 0.786 109 S HN 0.479 nan 8.310 nan 0.000 0.478 110 S N 2.571 118.269 115.700 -0.004 0.000 2.399 110 S HA 0.028 4.492 4.470 -0.010 0.000 0.231 110 S C -0.908 173.736 174.600 0.073 0.000 1.022 110 S CA 0.772 58.998 58.200 0.043 0.000 0.983 110 S CB -1.884 61.340 63.200 0.041 0.000 0.803 110 S HN 0.433 nan 8.310 nan 0.000 0.480 111 P HA 0.045 nan 4.420 nan 0.000 0.218 111 P C 1.332 178.682 177.300 0.084 0.000 1.149 111 P CA 0.883 64.037 63.100 0.090 0.000 0.817 111 P CB -0.127 31.638 31.700 0.109 0.000 0.785 112 I N -0.904 119.722 120.570 0.094 0.000 2.286 112 I HA -0.196 3.968 4.170 -0.010 0.000 0.245 112 I C 2.310 178.477 176.117 0.083 0.000 1.104 112 I CA 1.260 62.609 61.300 0.082 0.000 1.397 112 I CB -0.777 37.277 38.000 0.090 0.000 1.072 112 I HN -0.092 nan 8.210 nan 0.000 0.417 113 A N 0.655 123.529 122.820 0.090 0.000 1.877 113 A HA -0.233 4.081 4.320 -0.010 0.000 0.216 113 A C 1.984 179.627 177.584 0.099 0.000 1.186 113 A CA 1.971 54.070 52.037 0.103 0.000 0.620 113 A CB -0.614 18.454 19.000 0.114 0.000 0.822 113 A HN 0.350 nan 8.150 nan 0.000 0.443 114 D N -0.855 119.597 120.400 0.087 0.000 2.123 114 D HA -0.188 4.446 4.640 -0.010 0.000 0.196 114 D C 2.067 178.409 176.300 0.071 0.000 0.992 114 D CA 1.867 55.913 54.000 0.077 0.000 0.833 114 D CB -0.336 40.504 40.800 0.066 0.000 0.954 114 D HN 0.537 nan 8.370 nan 0.000 0.455 115 Q N 0.721 120.563 119.800 0.070 0.000 2.084 115 Q HA -0.073 4.261 4.340 -0.010 0.000 0.202 115 Q C 2.279 178.334 176.000 0.091 0.000 0.978 115 Q CA 0.951 56.794 55.803 0.067 0.000 0.844 115 Q CB -0.456 28.319 28.738 0.062 0.000 0.898 115 Q HN 0.308 nan 8.270 nan 0.000 0.426 116 L N -0.146 121.148 121.223 0.119 0.000 2.083 116 L HA -0.203 4.131 4.340 -0.010 0.000 0.209 116 L C 2.345 179.314 176.870 0.166 0.000 1.083 116 L CA 1.472 56.428 54.840 0.193 0.000 0.752 116 L CB -0.341 41.812 42.059 0.157 0.000 0.899 116 L HN 0.197 nan 8.230 nan 0.000 0.433 117 K N -0.497 119.965 120.400 0.103 0.000 2.062 117 K HA -0.094 4.220 4.320 -0.010 0.000 0.205 117 K C 2.017 178.629 176.600 0.020 0.000 1.051 117 K CA 0.996 57.323 56.287 0.066 0.000 0.941 117 K CB -0.132 32.410 32.500 0.069 0.000 0.719 117 K HN 0.076 nan 8.250 nan 0.000 0.440 118 V N 2.338 122.264 119.914 0.022 0.000 2.469 118 V HA -0.228 3.886 4.120 -0.010 0.000 0.251 118 V C 1.220 177.287 176.094 -0.046 0.000 1.064 118 V CA 1.749 64.047 62.300 -0.003 0.000 1.066 118 V CB -0.429 31.400 31.823 0.010 0.000 0.667 118 V HN 0.294 nan 8.190 nan 0.000 0.461 119 D N 0.133 120.489 120.400 -0.074 0.000 2.363 119 D HA 0.115 4.749 4.640 -0.010 0.000 0.226 119 D C 1.761 177.818 176.300 -0.405 0.000 1.020 119 D CA 1.062 54.935 54.000 -0.212 0.000 0.892 119 D CB 0.223 40.908 40.800 -0.191 0.000 0.900 119 D HN 0.559 nan 8.370 nan 0.000 0.531 120 G N 1.381 110.034 108.800 -0.245 0.000 2.160 120 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.244 120 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.244 120 G C 0.639 175.423 174.900 -0.193 0.000 1.022 120 G CA -0.083 44.902 45.100 -0.192 0.000 0.741 120 G HN 0.418 nan 8.290 nan 0.000 0.508 121 H N -0.040 119.042 119.070 0.020 0.000 2.539 121 H HA 0.092 4.642 4.556 -0.010 0.000 0.267 121 H C 2.499 177.844 175.328 0.029 0.000 0.982 121 H CA 1.159 57.220 56.048 0.022 0.000 1.146 121 H CB -0.026 29.750 29.762 0.023 0.000 1.382 121 H HN 0.421 nan 8.280 nan 0.000 0.577 122 T N 1.241 115.861 114.554 0.111 0.000 2.570 122 T HA -0.170 4.174 4.350 -0.010 0.000 0.266 122 T C 1.867 176.618 174.700 0.084 0.000 1.071 122 T CA 1.480 63.630 62.100 0.082 0.000 1.172 122 T CB 0.081 68.972 68.868 0.038 0.000 0.864 122 T HN 0.413 nan 8.240 nan 0.000 0.421 123 E N 0.804 121.041 120.200 0.062 0.000 2.118 123 E HA -0.123 4.221 4.350 -0.010 0.000 0.195 123 E C 2.184 178.841 176.600 0.095 0.000 0.992 123 E CA 0.755 57.198 56.400 0.071 0.000 0.804 123 E CB -0.452 29.271 29.700 0.038 0.000 0.741 123 E HN 0.381 nan 8.360 nan 0.000 0.458 124 M N 0.707 120.361 119.600 0.090 0.000 2.067 124 M HA -0.159 4.315 4.480 -0.010 0.000 0.260 124 M C 2.019 178.358 176.300 0.065 0.000 1.069 124 M CA 1.340 56.688 55.300 0.080 0.000 1.117 124 M CB -0.340 32.330 32.600 0.117 0.000 1.334 124 M HN 0.007 nan 8.290 nan 0.000 0.407 125 I N -0.198 120.420 120.570 0.080 0.000 2.226 125 I HA -0.285 3.879 4.170 -0.010 0.000 0.245 125 I C 2.487 178.628 176.117 0.040 0.000 1.100 125 I CA 1.632 62.961 61.300 0.047 0.000 1.374 125 I CB -1.930 36.105 38.000 0.058 0.000 1.057 125 I HN 0.429 nan 8.210 nan 0.000 0.413 126 H N 1.235 120.296 119.070 -0.015 0.000 2.353 126 H HA -0.142 4.408 4.556 -0.010 0.000 0.300 126 H C 2.151 177.479 175.328 -0.001 0.000 1.090 126 H CA 1.943 57.974 56.048 -0.028 0.000 1.327 126 H CB 0.111 29.856 29.762 -0.028 0.000 1.383 126 H HN 0.348 nan 8.280 nan 0.000 0.508 127 E N 0.061 120.265 120.200 0.007 0.000 2.058 127 E HA -0.182 4.162 4.350 -0.010 0.000 0.194 127 E C 2.089 178.690 176.600 0.002 0.000 0.997 127 E CA 1.434 57.814 56.400 -0.034 0.000 0.801 127 E CB 0.065 29.756 29.700 -0.016 0.000 0.746 127 E HN 0.511 nan 8.360 nan 0.000 0.450 128 K N -0.356 120.045 120.400 0.001 0.000 2.076 128 K HA -0.049 4.265 4.320 -0.010 0.000 0.204 128 K C 2.292 178.866 176.600 -0.043 0.000 1.051 128 K CA 1.638 57.935 56.287 0.017 0.000 0.949 128 K CB 0.065 32.556 32.500 -0.015 0.000 0.726 128 K HN 0.171 nan 8.250 nan 0.000 0.443 129 T N -3.731 110.764 114.554 -0.098 0.000 2.990 129 T HA 0.208 4.552 4.350 -0.010 0.000 0.250 129 T C 1.471 176.038 174.700 -0.222 0.000 1.041 129 T CA 0.472 62.483 62.100 -0.147 0.000 1.010 129 T CB 0.700 69.485 68.868 -0.138 0.000 1.003 129 T HN 0.310 nan 8.240 nan 0.000 0.499 130 G N 1.383 109.994 108.800 -0.315 0.000 2.184 130 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.264 130 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.264 130 G C -0.061 174.671 174.900 -0.280 0.000 0.975 130 G CA 0.513 45.356 45.100 -0.428 0.000 0.642 130 G HN 0.657 nan 8.290 nan 0.000 0.536 131 L N -0.483 120.606 121.223 -0.224 0.000 2.335 131 L HA 0.805 5.139 4.340 -0.010 0.000 0.268 131 L C 0.722 177.592 176.870 0.001 0.000 1.016 131 L CA -1.494 53.211 54.840 -0.224 0.000 0.805 131 L CB 1.548 43.161 42.059 -0.743 0.000 1.311 131 L HN -0.082 nan 8.230 nan 0.000 0.456 132 V N 1.021 120.918 119.914 -0.028 0.000 2.612 132 V HA 0.323 4.437 4.120 -0.010 0.000 0.301 132 V C 0.213 176.414 176.094 0.178 0.000 1.046 132 V CA -0.607 61.688 62.300 -0.008 0.000 0.946 132 V CB 1.963 33.602 31.823 -0.305 0.000 1.003 132 V HN 0.420 nan 8.190 nan 0.000 0.459 133 I N 3.675 124.333 120.570 0.147 0.000 2.494 133 I HA 0.259 4.423 4.170 -0.010 0.000 0.289 133 I C -0.178 176.090 176.117 0.251 0.000 1.106 133 I CA 0.769 62.190 61.300 0.202 0.000 1.369 133 I CB 0.143 38.230 38.000 0.145 0.000 1.410 133 I HN 0.749 nan 8.210 nan 0.000 0.523 134 D N 3.882 124.486 120.400 0.339 0.000 2.623 134 D HA 0.439 5.073 4.640 -0.010 0.000 0.241 134 D C 0.258 176.677 176.300 0.198 0.000 1.241 134 D CA -0.473 53.684 54.000 0.261 0.000 0.788 134 D CB 1.577 42.558 40.800 0.302 0.000 1.413 134 D HN 0.386 nan 8.370 nan 0.000 0.429 135 A N 1.181 124.068 122.820 0.112 0.000 2.216 135 A HA -0.077 4.237 4.320 -0.010 0.000 0.214 135 A C 1.519 179.127 177.584 0.040 0.000 1.160 135 A CA 0.888 52.957 52.037 0.055 0.000 0.725 135 A CB -0.755 18.241 19.000 -0.006 0.000 0.784 135 A HN 0.611 nan 8.150 nan 0.000 0.472 136 Y N 0.189 120.368 120.300 -0.201 0.000 2.224 136 Y HA -0.020 4.524 4.550 -0.010 0.000 0.289 136 Y C 0.173 175.910 175.900 -0.273 0.000 1.146 136 Y CA -0.155 57.752 58.100 -0.323 0.000 1.182 136 Y CB -0.547 37.600 38.460 -0.521 0.000 0.983 136 Y HN 0.220 nan 8.280 nan 0.000 0.524 137 F N -0.205 119.801 119.950 0.093 0.000 2.378 137 F HA 0.235 4.757 4.527 -0.009 0.000 0.319 137 F C 1.939 177.762 175.800 0.039 0.000 1.155 137 F CA 0.089 58.072 58.000 -0.028 0.000 1.157 137 F CB 0.331 39.323 39.000 -0.013 0.000 1.252 137 F HN -0.300 nan 8.300 nan 0.000 0.550 138 S N 0.775 116.634 115.700 0.264 0.000 2.383 138 S HA -0.226 4.238 4.470 -0.010 0.000 0.229 138 S C 2.262 176.900 174.600 0.063 0.000 1.030 138 S CA 1.154 59.470 58.200 0.192 0.000 1.002 138 S CB -0.589 62.794 63.200 0.305 0.000 0.829 138 S HN 0.728 nan 8.310 nan 0.000 0.467 139 A N 2.017 124.872 122.820 0.058 0.000 1.881 139 A HA -0.254 4.060 4.320 -0.010 0.000 0.219 139 A C 2.503 180.079 177.584 -0.014 0.000 1.215 139 A CA 2.718 54.741 52.037 -0.023 0.000 0.648 139 A CB -1.767 17.249 19.000 0.027 0.000 0.832 139 A HN 0.669 nan 8.150 nan 0.000 0.455 140 T N -2.481 112.104 114.554 0.051 0.000 2.995 140 T HA -0.038 4.306 4.350 -0.010 0.000 0.269 140 T C 1.653 176.393 174.700 0.067 0.000 1.091 140 T CA 1.470 63.604 62.100 0.058 0.000 1.128 140 T CB -0.256 68.660 68.868 0.080 0.000 0.891 140 T HN 0.582 nan 8.240 nan 0.000 0.492 141 K N 0.724 121.150 120.400 0.044 0.000 2.103 141 K HA 0.061 4.375 4.320 -0.010 0.000 0.204 141 K C 2.315 178.965 176.600 0.083 0.000 1.052 141 K CA 1.024 57.336 56.287 0.041 0.000 0.945 141 K CB -0.343 32.170 32.500 0.022 0.000 0.722 141 K HN 0.215 nan 8.250 nan 0.000 0.443 142 V N 1.395 121.308 119.914 -0.002 0.000 2.358 142 V HA -0.217 3.897 4.120 -0.010 0.000 0.246 142 V C 2.349 178.432 176.094 -0.020 0.000 1.047 142 V CA 1.661 63.927 62.300 -0.056 0.000 1.035 142 V CB -0.447 31.207 31.823 -0.282 0.000 0.658 142 V HN 0.218 nan 8.190 nan 0.000 0.452 143 R N -0.459 120.030 120.500 -0.018 0.000 2.083 143 R HA -0.235 4.099 4.340 -0.010 0.000 0.237 143 R C 1.967 178.280 176.300 0.023 0.000 1.137 143 R CA 2.164 58.255 56.100 -0.015 0.000 0.951 143 R CB -0.994 29.302 30.300 -0.006 0.000 0.851 143 R HN 0.603 nan 8.270 nan 0.000 0.434 144 W N 0.384 121.630 121.300 -0.089 0.000 2.335 144 W HA -0.185 4.469 4.660 -0.010 0.000 0.311 144 W C 1.637 178.103 176.519 -0.088 0.000 1.213 144 W CA 1.894 59.180 57.345 -0.099 0.000 1.274 144 W CB -0.280 29.094 29.460 -0.145 0.000 1.148 144 W HN 0.132 nan 8.180 nan 0.000 0.498 145 L N -0.029 121.358 121.223 0.274 0.000 2.083 145 L HA -0.237 4.097 4.340 -0.010 0.000 0.209 145 L C 2.352 179.185 176.870 -0.062 0.000 1.083 145 L CA 1.107 56.038 54.840 0.150 0.000 0.752 145 L CB -0.863 41.295 42.059 0.165 0.000 0.899 145 L HN 0.052 nan 8.230 nan 0.000 0.433 146 L N -0.861 120.318 121.223 -0.072 0.000 2.376 146 L HA -0.121 4.213 4.340 -0.010 0.000 0.219 146 L C 1.695 178.476 176.870 -0.148 0.000 1.133 146 L CA 0.486 55.264 54.840 -0.103 0.000 0.816 146 L CB -0.413 41.591 42.059 -0.093 0.000 0.933 146 L HN 0.268 nan 8.230 nan 0.000 0.449 147 D N -0.391 119.878 120.400 -0.218 0.000 2.259 147 D HA -0.046 4.588 4.640 -0.010 0.000 0.216 147 D C 1.725 177.819 176.300 -0.343 0.000 0.961 147 D CA 0.824 54.668 54.000 -0.259 0.000 0.878 147 D CB 0.106 40.732 40.800 -0.289 0.000 1.009 147 D HN 0.254 nan 8.370 nan 0.000 0.490 148 N N 0.212 118.583 118.700 -0.549 0.000 2.356 148 N HA 0.022 4.756 4.740 -0.010 0.000 0.178 148 N C 0.162 175.470 175.510 -0.337 0.000 1.075 148 N CA 0.093 52.788 53.050 -0.590 0.000 0.889 148 N CB 1.543 39.270 38.487 -1.267 0.000 0.999 148 N HN 0.112 nan 8.380 nan 0.000 0.464 149 I N 3.577 124.008 120.570 -0.232 0.000 2.312 149 I HA 0.018 4.182 4.170 -0.010 0.000 0.291 149 I C 0.536 176.600 176.117 -0.087 0.000 1.031 149 I CA -0.858 60.380 61.300 -0.103 0.000 1.293 149 I CB 0.439 38.413 38.000 -0.043 0.000 1.403 149 I HN 0.056 nan 8.210 nan 0.000 0.484 150 E N 6.349 126.510 120.200 -0.065 0.000 2.694 150 E HA -0.047 4.297 4.350 -0.010 0.000 0.250 150 E C 0.995 177.568 176.600 -0.045 0.000 0.963 150 E CA 0.701 57.069 56.400 -0.053 0.000 0.949 150 E CB -0.061 29.618 29.700 -0.035 0.000 0.911 150 E HN 0.899 nan 8.360 nan 0.000 0.500 151 G N 2.709 111.479 108.800 -0.050 0.000 2.184 151 G HA2 -0.389 3.565 3.960 -0.010 0.000 0.264 151 G HA3 -0.389 3.565 3.960 -0.010 0.000 0.264 151 G C 1.026 175.897 174.900 -0.048 0.000 0.975 151 G CA 0.835 45.909 45.100 -0.043 0.000 0.642 151 G HN 1.046 nan 8.290 nan 0.000 0.536 152 A N -0.313 122.473 122.820 -0.056 0.000 1.902 152 A HA 0.018 4.332 4.320 -0.010 0.000 0.217 152 A C 2.182 179.725 177.584 -0.068 0.000 1.181 152 A CA 2.482 54.483 52.037 -0.060 0.000 0.623 152 A CB -0.416 18.547 19.000 -0.062 0.000 0.818 152 A HN 0.858 nan 8.150 nan 0.000 0.443 153 Q N 0.024 119.780 119.800 -0.073 0.000 2.096 153 Q HA -0.205 4.128 4.340 -0.010 0.000 0.204 153 Q C 2.006 177.967 176.000 -0.064 0.000 0.982 153 Q CA 2.221 57.980 55.803 -0.074 0.000 0.850 153 Q CB -0.325 28.369 28.738 -0.074 0.000 0.901 153 Q HN 0.747 nan 8.270 nan 0.000 0.422 154 E N -0.010 120.157 120.200 -0.056 0.000 2.051 154 E HA -0.227 4.117 4.350 -0.010 0.000 0.192 154 E C 1.788 178.360 176.600 -0.048 0.000 0.991 154 E CA 1.217 57.588 56.400 -0.047 0.000 0.799 154 E CB -0.012 29.665 29.700 -0.039 0.000 0.748 154 E HN 0.338 nan 8.360 nan 0.000 0.449 155 K N 0.050 120.420 120.400 -0.050 0.000 2.063 155 K HA -0.151 4.163 4.320 -0.010 0.000 0.208 155 K C 2.150 178.711 176.600 -0.066 0.000 1.048 155 K CA 1.241 57.497 56.287 -0.052 0.000 0.928 155 K CB -0.175 32.295 32.500 -0.051 0.000 0.713 155 K HN 0.133 nan 8.250 nan 0.000 0.442 156 A N 1.740 124.513 122.820 -0.078 0.000 1.902 156 A HA -0.198 4.116 4.320 -0.010 0.000 0.217 156 A C 1.575 179.111 177.584 -0.081 0.000 1.181 156 A CA 1.882 53.863 52.037 -0.094 0.000 0.623 156 A CB -0.385 18.554 19.000 -0.102 0.000 0.818 156 A HN 0.215 nan 8.150 nan 0.000 0.443 157 D N 0.233 120.592 120.400 -0.067 0.000 2.219 157 D HA -0.084 4.550 4.640 -0.010 0.000 0.205 157 D C 0.719 176.991 176.300 -0.048 0.000 0.970 157 D CA 0.750 54.716 54.000 -0.057 0.000 0.851 157 D CB -0.316 40.454 40.800 -0.049 0.000 0.943 157 D HN 0.342 nan 8.370 nan 0.000 0.488 158 N N 0.118 118.790 118.700 -0.047 0.000 2.370 158 N HA 0.077 4.811 4.740 -0.010 0.000 0.198 158 N C 1.017 176.503 175.510 -0.040 0.000 1.156 158 N CA 0.448 53.475 53.050 -0.037 0.000 0.839 158 N CB 0.705 39.173 38.487 -0.031 0.000 0.989 158 N HN 0.137 nan 8.380 nan 0.000 0.468 159 G N 1.263 110.030 108.800 -0.054 0.000 2.249 159 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.273 159 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.273 159 G C 0.603 175.464 174.900 -0.066 0.000 1.036 159 G CA 0.461 45.525 45.100 -0.060 0.000 0.824 159 G HN 0.472 nan 8.290 nan 0.000 0.504 160 E N -1.135 119.020 120.200 -0.074 0.000 2.476 160 E HA 0.306 4.650 4.350 -0.010 0.000 0.199 160 E C 1.054 177.579 176.600 -0.125 0.000 1.021 160 E CA -0.002 56.355 56.400 -0.071 0.000 0.907 160 E CB 0.480 30.153 29.700 -0.045 0.000 0.974 160 E HN 0.560 nan 8.360 nan 0.000 0.489 161 L N 1.439 122.559 121.223 -0.172 0.000 2.334 161 L HA 0.529 4.863 4.340 -0.010 0.000 0.273 161 L C -0.509 176.113 176.870 -0.413 0.000 1.013 161 L CA -0.818 53.859 54.840 -0.272 0.000 0.816 161 L CB 1.576 43.514 42.059 -0.202 0.000 1.278 161 L HN -0.071 nan 8.230 nan 0.000 0.431 162 L N 1.846 122.624 121.223 -0.741 0.000 2.381 162 L HA 0.521 4.855 4.340 -0.010 0.000 0.268 162 L C -0.912 175.364 176.870 -0.991 0.000 0.997 162 L CA -0.544 53.701 54.840 -0.991 0.000 0.818 162 L CB 2.431 43.465 42.059 -1.709 0.000 1.310 162 L HN 0.379 nan 8.230 nan 0.000 0.416 163 F N 1.198 120.754 119.950 -0.655 0.000 2.470 163 F HA 0.888 5.408 4.527 -0.010 0.000 0.329 163 F C 0.034 175.731 175.800 -0.171 0.000 1.072 163 F CA -0.590 57.175 58.000 -0.391 0.000 0.989 163 F CB 2.025 40.878 39.000 -0.246 0.000 1.193 163 F HN 0.369 nan 8.300 nan 0.000 0.481 164 G N 2.079 110.187 108.800 -1.153 0.000 2.691 164 G HA2 0.452 4.406 3.960 -0.010 0.000 0.298 164 G HA3 0.452 4.406 3.960 -0.010 0.000 0.298 164 G C -1.214 173.382 174.900 -0.507 0.000 1.471 164 G CA -0.376 44.271 45.100 -0.756 0.000 0.912 164 G HN 0.887 nan 8.290 nan 0.000 0.553 165 T N 0.180 114.519 114.554 -0.359 0.000 2.729 165 T HA 0.371 4.715 4.350 -0.010 0.000 0.298 165 T C 1.702 176.441 174.700 0.065 0.000 1.013 165 T CA -0.701 61.370 62.100 -0.048 0.000 0.957 165 T CB 0.759 69.647 68.868 0.034 0.000 1.130 165 T HN 0.215 nan 8.240 nan 0.000 0.526 166 I N 2.021 122.663 120.570 0.120 0.000 2.286 166 I HA -0.154 4.010 4.170 -0.010 0.000 0.248 166 I C 2.488 178.706 176.117 0.169 0.000 1.115 166 I CA 1.519 62.929 61.300 0.182 0.000 1.392 166 I CB -1.465 36.649 38.000 0.190 0.000 1.065 166 I HN 0.817 nan 8.210 nan 0.000 0.418 167 D N 0.055 120.511 120.400 0.093 0.000 2.104 167 D HA -0.217 4.417 4.640 -0.010 0.000 0.194 167 D C 2.111 178.431 176.300 0.033 0.000 0.994 167 D CA 1.730 55.752 54.000 0.037 0.000 0.830 167 D CB -0.590 40.196 40.800 -0.024 0.000 0.959 167 D HN 0.235 nan 8.370 nan 0.000 0.452 168 S N -0.548 115.190 115.700 0.064 0.000 2.382 168 S HA -0.156 4.308 4.470 -0.010 0.000 0.228 168 S C 1.639 176.391 174.600 0.253 0.000 1.027 168 S CA 1.248 59.533 58.200 0.142 0.000 0.991 168 S CB -0.858 62.431 63.200 0.148 0.000 0.823 168 S HN 0.585 nan 8.310 nan 0.000 0.469 169 W N 1.610 122.883 121.300 -0.044 0.000 2.358 169 W HA -0.119 4.534 4.660 -0.010 0.000 0.303 169 W C 1.513 177.895 176.519 -0.228 0.000 1.208 169 W CA 0.951 58.092 57.345 -0.339 0.000 1.274 169 W CB -0.344 28.911 29.460 -0.342 0.000 1.138 169 W HN 0.328 nan 8.180 nan 0.000 0.515 170 L N 0.375 121.515 121.223 -0.138 0.000 2.056 170 L HA -0.229 4.105 4.340 -0.010 0.000 0.207 170 L C 2.386 179.118 176.870 -0.229 0.000 1.078 170 L CA 0.982 55.695 54.840 -0.212 0.000 0.749 170 L CB -1.268 40.819 42.059 0.046 0.000 0.901 170 L HN -0.197 nan 8.230 nan 0.000 0.433 171 V N -1.409 118.436 119.914 -0.114 0.000 2.427 171 V HA -0.263 3.851 4.120 -0.010 0.000 0.248 171 V C 2.077 178.092 176.094 -0.133 0.000 1.051 171 V CA 1.583 63.820 62.300 -0.104 0.000 1.048 171 V CB -0.538 31.239 31.823 -0.075 0.000 0.666 171 V HN 0.555 nan 8.190 nan 0.000 0.456 172 W N 1.171 122.293 121.300 -0.297 0.000 2.358 172 W HA -0.133 4.521 4.660 -0.010 0.000 0.303 172 W C 2.479 178.660 176.519 -0.564 0.000 1.208 172 W CA 1.555 58.711 57.345 -0.315 0.000 1.274 172 W CB -0.002 29.293 29.460 -0.275 0.000 1.138 172 W HN 0.012 nan 8.180 nan 0.000 0.515 173 K N 0.107 120.070 120.400 -0.728 0.000 2.057 173 K HA -0.110 4.204 4.320 -0.010 0.000 0.206 173 K C 2.032 178.160 176.600 -0.786 0.000 1.050 173 K CA 1.478 57.080 56.287 -1.142 0.000 0.935 173 K CB -1.257 29.916 32.500 -2.211 0.000 0.715 173 K HN 0.321 nan 8.250 nan 0.000 0.439 174 L N 1.187 122.108 121.223 -0.504 0.000 2.131 174 L HA -0.126 4.208 4.340 -0.010 0.000 0.210 174 L C 2.074 178.778 176.870 -0.276 0.000 1.092 174 L CA 1.619 56.331 54.840 -0.213 0.000 0.759 174 L CB -0.629 41.387 42.059 -0.072 0.000 0.903 174 L HN 0.293 nan 8.230 nan 0.000 0.435 175 T N -5.355 108.986 114.554 -0.355 0.000 3.145 175 T HA 0.067 4.411 4.350 -0.010 0.000 0.255 175 T C 0.562 174.988 174.700 -0.458 0.000 1.039 175 T CA -0.040 61.837 62.100 -0.372 0.000 0.928 175 T CB -0.138 68.534 68.868 -0.326 0.000 1.029 175 T HN 0.224 nan 8.240 nan 0.000 0.554 176 D N 1.408 121.486 120.400 -0.536 0.000 2.704 176 D HA -0.129 4.505 4.640 -0.010 0.000 0.232 176 D C 1.267 177.096 176.300 -0.786 0.000 1.183 176 D CA 1.499 55.156 54.000 -0.571 0.000 0.647 176 D CB -1.530 39.126 40.800 -0.240 0.000 1.013 176 D HN 0.925 nan 8.370 nan 0.000 0.415 177 G N -0.098 107.866 108.800 -1.394 0.000 2.179 177 G HA2 -0.409 3.545 3.960 -0.010 0.000 0.260 177 G HA3 -0.409 3.545 3.960 -0.010 0.000 0.260 177 G C 0.879 175.401 174.900 -0.629 0.000 0.977 177 G CA 0.669 44.805 45.100 -1.608 0.000 0.641 177 G HN 0.551 nan 8.290 nan 0.000 0.533 178 Q N -0.969 118.566 119.800 -0.442 0.000 2.354 178 Q HA 0.303 4.637 4.340 -0.010 0.000 0.203 178 Q C 0.572 176.515 176.000 -0.095 0.000 0.933 178 Q CA 1.081 56.761 55.803 -0.204 0.000 0.901 178 Q CB 0.724 29.343 28.738 -0.199 0.000 1.007 178 Q HN 0.460 nan 8.270 nan 0.000 0.495 179 V N 0.688 120.545 119.914 -0.095 0.000 2.531 179 V HA 0.212 4.326 4.120 -0.010 0.000 0.301 179 V C -1.273 174.991 176.094 0.283 0.000 1.034 179 V CA -0.848 61.486 62.300 0.057 0.000 0.865 179 V CB 1.551 33.367 31.823 -0.011 0.000 0.995 179 V HN 0.124 nan 8.190 nan 0.000 0.424 180 H N 3.564 122.769 119.070 0.225 0.000 2.866 180 H HA 0.781 5.331 4.556 -0.010 0.000 0.287 180 H C -1.161 174.266 175.328 0.165 0.000 1.106 180 H CA -0.257 55.979 56.048 0.313 0.000 1.396 180 H CB 1.334 31.295 29.762 0.332 0.000 1.469 180 H HN 0.502 nan 8.280 nan 0.000 0.500 181 V N 3.740 123.638 119.914 -0.027 0.000 3.181 181 V HA 0.786 4.900 4.120 -0.010 0.000 0.308 181 V C -1.132 174.857 176.094 -0.176 0.000 1.214 181 V CA -0.125 62.099 62.300 -0.126 0.000 1.053 181 V CB 2.497 34.274 31.823 -0.078 0.000 1.069 181 V HN 0.791 nan 8.190 nan 0.000 0.441 182 T N 1.370 115.813 114.554 -0.186 0.000 2.853 182 T HA 0.441 4.785 4.350 -0.010 0.000 0.311 182 T C -1.829 172.720 174.700 -0.251 0.000 1.307 182 T CA -0.318 61.666 62.100 -0.192 0.000 1.019 182 T CB 1.615 70.429 68.868 -0.090 0.000 1.264 182 T HN 1.036 nan 8.240 nan 0.000 0.497 183 D N 1.751 122.008 120.400 -0.238 0.000 2.387 183 D HA 0.193 4.827 4.640 -0.010 0.000 0.255 183 D C 0.675 176.831 176.300 -0.240 0.000 1.081 183 D CA -0.497 53.365 54.000 -0.230 0.000 0.994 183 D CB 0.774 41.509 40.800 -0.109 0.000 1.127 183 D HN 0.496 nan 8.370 nan 0.000 0.513 184 Y N 0.470 120.661 120.300 -0.182 0.000 2.151 184 Y HA -0.277 4.267 4.550 -0.010 0.000 0.284 184 Y C 3.019 178.787 175.900 -0.221 0.000 1.166 184 Y CA 1.891 59.833 58.100 -0.264 0.000 1.163 184 Y CB -0.880 37.492 38.460 -0.146 0.000 0.974 184 Y HN 0.541 nan 8.280 nan 0.000 0.511 185 S N -0.210 115.527 115.700 0.062 0.000 2.356 185 S HA -0.197 4.267 4.470 -0.010 0.000 0.223 185 S C 1.916 176.511 174.600 -0.008 0.000 1.032 185 S CA 1.418 59.639 58.200 0.034 0.000 1.005 185 S CB -0.631 62.613 63.200 0.072 0.000 0.867 185 S HN 0.450 nan 8.310 nan 0.000 0.449 186 N N 2.273 120.955 118.700 -0.030 0.000 2.188 186 N HA 0.079 4.813 4.740 -0.010 0.000 0.184 186 N C 2.023 177.522 175.510 -0.019 0.000 1.018 186 N CA 1.341 54.383 53.050 -0.013 0.000 0.858 186 N CB -0.728 37.750 38.487 -0.015 0.000 0.989 186 N HN 0.628 nan 8.380 nan 0.000 0.426 187 A N 0.947 123.675 122.820 -0.153 0.000 1.933 187 A HA -0.135 4.179 4.320 -0.010 0.000 0.218 187 A C 2.350 179.827 177.584 -0.177 0.000 1.175 187 A CA 1.963 53.823 52.037 -0.294 0.000 0.628 187 A CB -0.673 17.724 19.000 -1.005 0.000 0.814 187 A HN 0.459 nan 8.150 nan 0.000 0.444 188 S N -0.549 115.075 115.700 -0.126 0.000 2.474 188 S HA -0.074 4.390 4.470 -0.010 0.000 0.235 188 S C 1.643 176.242 174.600 -0.002 0.000 0.997 188 S CA 0.741 58.953 58.200 0.019 0.000 0.949 188 S CB -0.314 62.903 63.200 0.027 0.000 0.766 188 S HN 0.561 nan 8.310 nan 0.000 0.517 189 R N 1.338 121.853 120.500 0.024 0.000 2.310 189 R HA 0.091 4.425 4.340 -0.010 0.000 0.202 189 R C 2.010 178.386 176.300 0.126 0.000 0.933 189 R CA 1.109 57.239 56.100 0.049 0.000 1.054 189 R CB -0.678 29.674 30.300 0.086 0.000 0.985 189 R HN 0.801 nan 8.270 nan 0.000 0.489 190 T N -2.433 112.218 114.554 0.163 0.000 3.043 190 T HA 0.001 4.345 4.350 -0.010 0.000 0.263 190 T C 1.369 176.159 174.700 0.151 0.000 1.094 190 T CA 0.421 62.668 62.100 0.245 0.000 1.127 190 T CB 0.037 69.152 68.868 0.412 0.000 0.905 190 T HN 0.227 nan 8.240 nan 0.000 0.490 191 M N -0.469 119.155 119.600 0.041 0.000 2.921 191 M HA -0.154 4.320 4.480 -0.010 0.000 0.206 191 M C -0.291 176.048 176.300 0.065 0.000 0.574 191 M CA 0.627 55.909 55.300 -0.031 0.000 0.746 191 M CB -1.422 31.159 32.600 -0.032 0.000 2.693 191 M HN 0.413 nan 8.290 nan 0.000 0.439 192 L N -0.949 120.388 121.223 0.190 0.000 2.966 192 L HA 0.289 4.623 4.340 -0.010 0.000 0.262 192 L C -0.006 177.146 176.870 0.470 0.000 1.165 192 L CA -0.261 54.735 54.840 0.260 0.000 0.978 192 L CB 0.594 42.787 42.059 0.222 0.000 1.337 192 L HN 0.363 nan 8.230 nan 0.000 0.563 193 Y N 1.299 121.712 120.300 0.188 0.000 2.352 193 Y HA 0.379 4.923 4.550 -0.010 0.000 0.339 193 Y C 0.074 175.945 175.900 -0.050 0.000 0.992 193 Y CA -1.145 56.965 58.100 0.018 0.000 1.100 193 Y CB 1.119 39.448 38.460 -0.217 0.000 1.192 193 Y HN -0.096 nan 8.280 nan 0.000 0.458 194 N N 6.700 125.100 118.700 -0.499 0.000 2.401 194 N HA 0.054 4.788 4.740 -0.010 0.000 0.255 194 N C 0.815 175.995 175.510 -0.549 0.000 1.110 194 N CA 0.056 52.878 53.050 -0.379 0.000 0.949 194 N CB 0.505 38.827 38.487 -0.275 0.000 1.110 194 N HN 0.917 nan 8.380 nan 0.000 0.490 195 I N 0.991 121.367 120.570 -0.324 0.000 3.564 195 I HA 0.025 4.189 4.170 -0.010 0.000 0.294 195 I C 0.318 176.252 176.117 -0.306 0.000 1.289 195 I CA 0.575 61.727 61.300 -0.245 0.000 1.325 195 I CB -0.174 37.726 38.000 -0.166 0.000 1.039 195 I HN 0.410 nan 8.210 nan 0.000 0.474 196 H N 1.131 120.136 119.070 -0.109 0.000 2.506 196 H HA 0.233 4.783 4.556 -0.010 0.000 0.289 196 H C 1.614 176.880 175.328 -0.103 0.000 1.009 196 H CA 0.510 56.499 56.048 -0.097 0.000 1.303 196 H CB 0.324 30.003 29.762 -0.139 0.000 1.453 196 H HN 0.208 nan 8.280 nan 0.000 0.526 197 K N 0.762 121.132 120.400 -0.050 0.000 2.379 197 K HA 0.177 4.491 4.320 -0.010 0.000 0.194 197 K C -0.291 176.222 176.600 -0.145 0.000 1.031 197 K CA 0.103 56.340 56.287 -0.084 0.000 1.037 197 K CB 0.873 33.319 32.500 -0.090 0.000 0.824 197 K HN 0.088 nan 8.250 nan 0.000 0.516 198 L N 2.143 123.204 121.223 -0.269 0.000 3.664 198 L HA -0.262 4.072 4.340 -0.010 0.000 0.560 198 L C -0.980 175.700 176.870 -0.316 0.000 1.285 198 L CA 0.689 55.361 54.840 -0.281 0.000 0.864 198 L CB -1.676 40.368 42.059 -0.025 0.000 1.512 198 L HN 0.328 nan 8.230 nan 0.000 0.853 199 E N -1.204 118.550 120.200 -0.743 0.000 2.401 199 E HA 0.290 4.634 4.350 -0.010 0.000 0.280 199 E C -1.103 175.214 176.600 -0.471 0.000 1.039 199 E CA -0.980 55.183 56.400 -0.394 0.000 0.814 199 E CB 1.002 30.623 29.700 -0.130 0.000 1.275 199 E HN 0.185 nan 8.360 nan 0.000 0.448 200 W N 1.330 122.649 121.300 0.032 0.000 2.223 200 W HA 0.087 4.741 4.660 -0.010 0.000 0.334 200 W C 0.422 176.922 176.519 -0.032 0.000 1.334 200 W CA 0.244 57.642 57.345 0.088 0.000 1.246 200 W CB 0.321 29.858 29.460 0.128 0.000 1.184 200 W HN 0.441 nan 8.180 nan 0.000 0.563 201 D N 2.653 123.182 120.400 0.215 0.000 2.365 201 D HA -0.015 4.619 4.640 -0.010 0.000 0.237 201 D C 1.235 177.580 176.300 0.074 0.000 1.190 201 D CA 0.001 54.049 54.000 0.080 0.000 0.867 201 D CB 0.880 41.699 40.800 0.033 0.000 1.050 201 D HN 0.264 nan 8.370 nan 0.000 0.491 202 Q N 2.511 122.344 119.800 0.055 0.000 2.181 202 Q HA -0.218 4.116 4.340 -0.010 0.000 0.205 202 Q C 1.465 177.464 176.000 -0.001 0.000 0.980 202 Q CA 1.081 56.901 55.803 0.028 0.000 0.862 202 Q CB -0.013 28.738 28.738 0.023 0.000 0.905 202 Q HN 0.723 nan 8.270 nan 0.000 0.429 203 E N 0.382 120.579 120.200 -0.006 0.000 2.051 203 E HA -0.144 4.200 4.350 -0.010 0.000 0.192 203 E C 2.025 178.597 176.600 -0.048 0.000 0.991 203 E CA 0.710 57.095 56.400 -0.025 0.000 0.799 203 E CB -0.005 29.681 29.700 -0.022 0.000 0.748 203 E HN 0.325 nan 8.360 nan 0.000 0.449 204 I N 0.781 121.328 120.570 -0.039 0.000 2.315 204 I HA -0.255 3.909 4.170 -0.010 0.000 0.248 204 I C 2.369 178.450 176.117 -0.061 0.000 1.117 204 I CA 0.634 61.898 61.300 -0.058 0.000 1.404 204 I CB -0.139 37.845 38.000 -0.026 0.000 1.071 204 I HN 0.186 nan 8.210 nan 0.000 0.419 205 L N 0.376 121.574 121.223 -0.042 0.000 2.046 205 L HA -0.263 4.071 4.340 -0.010 0.000 0.208 205 L C 2.222 179.049 176.870 -0.071 0.000 1.077 205 L CA 1.634 56.434 54.840 -0.067 0.000 0.747 205 L CB -0.582 41.441 42.059 -0.059 0.000 0.896 205 L HN 0.275 nan 8.230 nan 0.000 0.432 206 D N -0.041 120.325 120.400 -0.056 0.000 2.117 206 D HA -0.211 4.423 4.640 -0.010 0.000 0.198 206 D C 2.074 178.336 176.300 -0.062 0.000 0.982 206 D CA 0.801 54.769 54.000 -0.052 0.000 0.828 206 D CB 0.063 40.839 40.800 -0.039 0.000 0.967 206 D HN 0.073 nan 8.370 nan 0.000 0.464 207 L N 0.065 121.240 121.223 -0.080 0.000 2.079 207 L HA -0.039 4.295 4.340 -0.010 0.000 0.210 207 L C 1.679 178.498 176.870 -0.085 0.000 1.081 207 L CA 1.622 56.399 54.840 -0.104 0.000 0.752 207 L CB -0.260 41.687 42.059 -0.186 0.000 0.896 207 L HN 0.195 nan 8.230 nan 0.000 0.433 208 L N -0.589 120.584 121.223 -0.084 0.000 2.628 208 L HA 0.139 4.473 4.340 -0.010 0.000 0.229 208 L C 0.677 177.500 176.870 -0.077 0.000 1.137 208 L CA 0.150 54.946 54.840 -0.075 0.000 0.909 208 L CB -0.364 41.647 42.059 -0.080 0.000 1.137 208 L HN 0.439 nan 8.230 nan 0.000 0.470 209 N N 1.448 120.103 118.700 -0.074 0.000 2.727 209 N HA -0.236 4.498 4.740 -0.010 0.000 0.249 209 N C -0.573 174.882 175.510 -0.092 0.000 1.048 209 N CA 0.510 53.516 53.050 -0.074 0.000 0.714 209 N CB -1.198 37.251 38.487 -0.063 0.000 0.959 209 N HN 0.352 nan 8.380 nan 0.000 0.544 210 I N 0.647 121.150 120.570 -0.112 0.000 2.330 210 I HA 0.339 4.503 4.170 -0.010 0.000 0.289 210 I C -1.865 174.167 176.117 -0.142 0.000 1.001 210 I CA -2.013 59.199 61.300 -0.147 0.000 1.193 210 I CB 1.377 39.254 38.000 -0.204 0.000 1.345 210 I HN 0.013 nan 8.210 nan 0.000 0.461 211 P HA 0.132 nan 4.420 nan 0.000 0.271 211 P C 0.384 177.599 177.300 -0.141 0.000 1.216 211 P CA -0.025 63.007 63.100 -0.114 0.000 0.776 211 P CB 0.835 32.476 31.700 -0.099 0.000 0.881 212 S N 0.877 116.508 115.700 -0.115 0.000 2.447 212 S HA -0.122 4.342 4.470 -0.010 0.000 0.233 212 S C 1.799 176.330 174.600 -0.114 0.000 1.006 212 S CA 1.411 59.533 58.200 -0.130 0.000 0.957 212 S CB -0.707 62.455 63.200 -0.064 0.000 0.773 212 S HN 0.663 nan 8.310 nan 0.000 0.507 213 S N 1.652 117.300 115.700 -0.086 0.000 2.465 213 S HA -0.031 4.433 4.470 -0.010 0.000 0.241 213 S C 1.615 176.159 174.600 -0.093 0.000 1.000 213 S CA 0.875 59.035 58.200 -0.068 0.000 0.964 213 S CB -0.516 62.646 63.200 -0.064 0.000 0.763 213 S HN 0.472 nan 8.310 nan 0.000 0.512 214 M N 0.686 120.207 119.600 -0.131 0.000 2.447 214 M HA 0.263 4.737 4.480 -0.010 0.000 0.264 214 M C 0.099 176.362 176.300 -0.062 0.000 1.095 214 M CA 0.461 55.673 55.300 -0.146 0.000 1.125 214 M CB -0.294 32.212 32.600 -0.157 0.000 1.389 214 M HN 0.251 nan 8.290 nan 0.000 0.459 215 L N 2.692 123.828 121.223 -0.144 0.000 2.349 215 L HA 0.266 4.600 4.340 -0.010 0.000 0.275 215 L C -1.982 174.853 176.870 -0.058 0.000 1.115 215 L CA -1.910 52.784 54.840 -0.243 0.000 0.820 215 L CB -0.137 41.427 42.059 -0.825 0.000 1.135 215 L HN -0.096 nan 8.230 nan 0.000 0.445 216 P HA 0.182 nan 4.420 nan 0.000 0.278 216 P C -0.909 176.467 177.300 0.126 0.000 1.258 216 P CA -0.671 62.206 63.100 -0.370 0.000 0.811 216 P CB 0.856 32.046 31.700 -0.849 0.000 1.063 217 E N -0.228 120.010 120.200 0.062 0.000 2.383 217 E HA 0.250 4.594 4.350 -0.010 0.000 0.264 217 E C -0.455 176.171 176.600 0.044 0.000 1.050 217 E CA -0.558 55.917 56.400 0.125 0.000 0.896 217 E CB 0.639 30.384 29.700 0.075 0.000 0.982 217 E HN 0.164 nan 8.360 nan 0.000 0.424 218 V N 3.506 123.405 119.914 -0.025 0.000 2.398 218 V HA 0.279 4.393 4.120 -0.010 0.000 0.286 218 V C 0.133 176.044 176.094 -0.303 0.000 1.026 218 V CA -0.402 61.751 62.300 -0.245 0.000 0.868 218 V CB 1.159 32.703 31.823 -0.464 0.000 0.982 218 V HN 0.592 nan 8.190 nan 0.000 0.443 219 K N 1.797 121.970 120.400 -0.378 0.000 2.263 219 K HA 0.634 4.948 4.320 -0.010 0.000 0.249 219 K C 0.042 176.264 176.600 -0.630 0.000 1.076 219 K CA -0.673 55.390 56.287 -0.373 0.000 0.884 219 K CB 1.964 34.455 32.500 -0.016 0.000 1.394 219 K HN 0.716 nan 8.250 nan 0.000 0.476 220 S N -0.356 115.129 115.700 -0.358 0.000 2.617 220 S HA 0.098 4.562 4.470 -0.010 0.000 0.259 220 S C 0.567 175.195 174.600 0.047 0.000 1.301 220 S CA -0.349 57.764 58.200 -0.146 0.000 0.984 220 S CB 0.353 63.588 63.200 0.058 0.000 0.954 220 S HN 0.560 nan 8.310 nan 0.000 0.572 221 N N 0.046 118.820 118.700 0.123 0.000 2.412 221 N HA 0.041 4.775 4.740 -0.010 0.000 0.184 221 N C -0.205 175.341 175.510 0.061 0.000 1.101 221 N CA 0.363 53.481 53.050 0.114 0.000 0.881 221 N CB 0.391 38.922 38.487 0.074 0.000 0.969 221 N HN 0.537 nan 8.380 nan 0.000 0.459 222 S N 0.848 116.548 115.700 -0.000 0.000 2.496 222 S HA 0.232 4.696 4.470 -0.010 0.000 0.221 222 S C -1.294 173.213 174.600 -0.156 0.000 1.260 222 S CA -0.642 57.515 58.200 -0.071 0.000 1.181 222 S CB 0.096 63.262 63.200 -0.057 0.000 1.136 222 S HN 0.358 nan 8.310 nan 0.000 0.467 223 E N 1.019 120.998 120.200 -0.368 0.000 2.392 223 E HA 0.308 4.652 4.350 -0.010 0.000 0.281 223 E C -1.656 174.529 176.600 -0.692 0.000 1.088 223 E CA -1.147 54.998 56.400 -0.425 0.000 0.850 223 E CB 0.581 30.064 29.700 -0.361 0.000 1.267 223 E HN 0.163 nan 8.360 nan 0.000 0.438 224 V N 3.272 122.946 119.914 -0.401 0.000 2.397 224 V HA 0.019 4.133 4.120 -0.010 0.000 0.262 224 V C 0.046 175.957 176.094 -0.304 0.000 1.047 224 V CA 0.191 62.310 62.300 -0.302 0.000 1.003 224 V CB -0.946 30.803 31.823 -0.124 0.000 1.037 224 V HN 0.651 nan 8.190 nan 0.000 0.480 225 Y N 3.609 123.886 120.300 -0.039 0.000 2.457 225 Y HA 0.396 4.940 4.550 -0.010 0.000 0.292 225 Y C 1.580 177.442 175.900 -0.064 0.000 1.125 225 Y CA 0.784 58.854 58.100 -0.049 0.000 1.254 225 Y CB 0.237 38.665 38.460 -0.053 0.000 1.012 225 Y HN 0.779 nan 8.280 nan 0.000 0.555 226 G N -1.103 107.733 108.800 0.061 0.000 2.367 226 G HA2 0.328 4.282 3.960 -0.010 0.000 0.272 226 G HA3 0.328 4.282 3.960 -0.010 0.000 0.272 226 G C -1.963 172.917 174.900 -0.034 0.000 1.271 226 G CA -0.646 44.422 45.100 -0.052 0.000 0.893 226 G HN 0.319 nan 8.290 nan 0.000 0.485 227 H N -1.724 117.311 119.070 -0.058 0.000 2.928 227 H HA 0.781 5.331 4.556 -0.010 0.000 0.371 227 H C 0.269 175.518 175.328 -0.132 0.000 1.186 227 H CA -0.307 55.683 56.048 -0.097 0.000 1.134 227 H CB 1.064 30.772 29.762 -0.091 0.000 1.824 227 H HN 0.775 nan 8.280 nan 0.000 0.554 228 T N 0.384 114.922 114.554 -0.027 0.000 2.926 228 T HA 0.218 4.562 4.350 -0.010 0.000 0.307 228 T C 0.436 175.108 174.700 -0.046 0.000 1.059 228 T CA -1.035 61.009 62.100 -0.093 0.000 1.122 228 T CB 0.495 69.291 68.868 -0.121 0.000 0.972 228 T HN 0.472 nan 8.240 nan 0.000 0.545 229 R N 2.170 122.535 120.500 -0.226 0.000 2.590 229 R HA 0.148 4.482 4.340 -0.010 0.000 0.274 229 R C 2.072 178.175 176.300 -0.328 0.000 1.061 229 R CA 0.415 56.287 56.100 -0.379 0.000 1.081 229 R CB 0.652 30.410 30.300 -0.902 0.000 0.984 229 R HN 1.054 nan 8.270 nan 0.000 0.448 230 S N 2.747 118.329 115.700 -0.196 0.000 2.372 230 S HA -0.270 4.194 4.470 -0.010 0.000 0.227 230 S C 1.780 176.350 174.600 -0.050 0.000 1.044 230 S CA 1.969 60.136 58.200 -0.055 0.000 1.050 230 S CB -0.750 62.470 63.200 0.033 0.000 0.901 230 S HN 0.769 nan 8.310 nan 0.000 0.447 231 Y N 0.231 120.528 120.300 -0.006 0.000 2.578 231 Y HA 0.464 5.008 4.550 -0.010 0.000 0.297 231 Y C 2.053 177.914 175.900 -0.064 0.000 1.176 231 Y CA -0.220 57.859 58.100 -0.034 0.000 1.315 231 Y CB -0.229 38.213 38.460 -0.029 0.000 1.031 231 Y HN 0.040 nan 8.280 nan 0.000 0.524 232 R N -0.356 119.983 120.500 -0.269 0.000 2.362 232 R HA 0.197 4.531 4.340 -0.010 0.000 0.227 232 R C -0.748 175.487 176.300 -0.109 0.000 0.905 232 R CA 0.053 56.064 56.100 -0.149 0.000 1.067 232 R CB -0.038 30.148 30.300 -0.191 0.000 1.078 232 R HN 0.452 nan 8.270 nan 0.000 0.516 233 F N 0.330 120.067 119.950 -0.355 0.000 2.577 233 F HA 0.151 4.672 4.527 -0.010 0.000 0.359 233 F C -0.679 174.940 175.800 -0.302 0.000 1.535 233 F CA -0.700 57.052 58.000 -0.414 0.000 1.093 233 F CB 0.140 39.077 39.000 -0.104 0.000 1.613 233 F HN 0.034 nan 8.300 nan 0.000 0.558 234 Y N -0.244 119.998 120.300 -0.096 0.000 3.225 234 Y HA -0.244 4.300 4.550 -0.010 0.000 0.211 234 Y C 1.456 177.327 175.900 -0.047 0.000 1.223 234 Y CA 0.755 58.778 58.100 -0.128 0.000 1.284 234 Y CB -1.716 36.557 38.460 -0.312 0.000 1.367 234 Y HN 0.643 nan 8.280 nan 0.000 0.566 235 G N -1.858 106.985 108.800 0.071 0.000 2.217 235 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.246 235 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.246 235 G C 0.154 175.098 174.900 0.072 0.000 0.990 235 G CA 0.080 45.222 45.100 0.070 0.000 0.627 235 G HN 0.611 nan 8.290 nan 0.000 0.522 236 S N 0.414 116.187 115.700 0.122 0.000 2.565 236 S HA 0.583 5.046 4.470 -0.010 0.000 0.290 236 S C -0.269 174.376 174.600 0.074 0.000 1.150 236 S CA -0.595 57.671 58.200 0.111 0.000 1.058 236 S CB 1.741 65.051 63.200 0.185 0.000 1.032 236 S HN 0.362 nan 8.310 nan 0.000 0.510 237 E N 1.747 121.941 120.200 -0.010 0.000 2.103 237 E HA 0.316 4.660 4.350 -0.010 0.000 0.254 237 E C -1.118 175.433 176.600 -0.082 0.000 0.940 237 E CA -0.321 56.044 56.400 -0.060 0.000 0.771 237 E CB 0.910 30.472 29.700 -0.230 0.000 1.153 237 E HN 0.210 nan 8.360 nan 0.000 0.428 238 V N 4.288 124.129 119.914 -0.122 0.000 2.481 238 V HA 0.234 4.348 4.120 -0.010 0.000 0.286 238 V C -2.140 173.874 176.094 -0.132 0.000 1.042 238 V CA -2.291 59.894 62.300 -0.192 0.000 0.928 238 V CB 1.228 32.769 31.823 -0.471 0.000 0.986 238 V HN 0.472 nan 8.190 nan 0.000 0.462 239 P HA 0.243 nan 4.420 nan 0.000 0.271 239 P C -0.593 176.678 177.300 -0.050 0.000 1.220 239 P CA 0.132 63.214 63.100 -0.031 0.000 0.768 239 P CB 0.337 32.016 31.700 -0.036 0.000 0.848 240 I N 2.698 123.270 120.570 0.003 0.000 2.306 240 I HA 0.382 4.546 4.170 -0.010 0.000 0.288 240 I C 0.886 177.092 176.117 0.148 0.000 1.036 240 I CA -0.056 61.282 61.300 0.064 0.000 1.221 240 I CB 1.062 39.110 38.000 0.081 0.000 1.385 240 I HN 0.363 nan 8.210 nan 0.000 0.472 241 A N 4.892 127.770 122.820 0.096 0.000 2.585 241 A HA 0.637 4.951 4.320 -0.010 0.000 0.266 241 A C 0.591 178.205 177.584 0.050 0.000 1.178 241 A CA -0.137 51.885 52.037 -0.026 0.000 0.966 241 A CB 0.454 19.412 19.000 -0.070 0.000 1.170 241 A HN 0.696 nan 8.150 nan 0.000 0.558 242 G N -0.044 108.903 108.800 0.245 0.000 2.719 242 G HA2 0.592 4.546 3.960 -0.010 0.000 0.298 242 G HA3 0.592 4.546 3.960 -0.010 0.000 0.298 242 G C -1.101 173.934 174.900 0.225 0.000 1.433 242 G CA -0.390 44.831 45.100 0.202 0.000 1.034 242 G HN 0.081 nan 8.290 nan 0.000 0.517 243 M N 0.939 120.643 119.600 0.173 0.000 2.371 243 M HA 0.697 5.171 4.480 -0.010 0.000 0.287 243 M C -0.628 175.675 176.300 0.005 0.000 1.149 243 M CA -0.546 54.763 55.300 0.015 0.000 0.929 243 M CB 2.761 35.234 32.600 -0.213 0.000 1.683 243 M HN 0.945 nan 8.290 nan 0.000 0.470 244 A N 1.464 124.281 122.820 -0.004 0.000 2.599 244 A HA 0.769 5.083 4.320 -0.010 0.000 0.294 244 A C -0.584 177.009 177.584 0.014 0.000 1.055 244 A CA -0.511 51.532 52.037 0.010 0.000 0.683 244 A CB 0.953 19.960 19.000 0.011 0.000 1.278 244 A HN 0.955 nan 8.150 nan 0.000 0.412 245 G N 0.436 109.246 108.800 0.017 0.000 2.491 245 G HA2 0.371 4.325 3.960 -0.010 0.000 0.238 245 G HA3 0.371 4.325 3.960 -0.010 0.000 0.238 245 G C 0.568 175.468 174.900 -0.000 0.000 1.277 245 G CA 0.564 45.666 45.100 0.002 0.000 0.851 245 G HN 1.001 nan 8.290 nan 0.000 0.573 246 D N 0.899 121.289 120.400 -0.017 0.000 2.133 246 D HA -0.206 4.428 4.640 -0.010 0.000 0.195 246 D C 1.842 178.130 176.300 -0.019 0.000 0.997 246 D CA 1.359 55.354 54.000 -0.009 0.000 0.840 246 D CB -0.139 40.658 40.800 -0.004 0.000 0.947 246 D HN 0.351 nan 8.370 nan 0.000 0.452 247 Q N -0.112 119.640 119.800 -0.081 0.000 2.167 247 Q HA -0.075 4.259 4.340 -0.010 0.000 0.202 247 Q C 2.249 178.274 176.000 0.042 0.000 0.970 247 Q CA 1.170 56.946 55.803 -0.046 0.000 0.855 247 Q CB -0.341 28.314 28.738 -0.137 0.000 0.911 247 Q HN 0.483 nan 8.270 nan 0.000 0.438 248 Q N 0.194 120.031 119.800 0.062 0.000 2.172 248 Q HA 0.054 4.388 4.340 -0.010 0.000 0.200 248 Q C 1.969 178.064 176.000 0.158 0.000 0.964 248 Q CA 1.344 57.233 55.803 0.143 0.000 0.855 248 Q CB -0.274 28.557 28.738 0.155 0.000 0.918 248 Q HN 0.402 nan 8.270 nan 0.000 0.444 249 A N 0.566 123.444 122.820 0.097 0.000 1.933 249 A HA -0.093 4.221 4.320 -0.010 0.000 0.218 249 A C 2.218 179.867 177.584 0.108 0.000 1.175 249 A CA 1.592 53.684 52.037 0.092 0.000 0.628 249 A CB -0.855 18.175 19.000 0.051 0.000 0.814 249 A HN 0.378 nan 8.150 nan 0.000 0.444 250 A N -0.538 122.329 122.820 0.078 0.000 1.930 250 A HA 0.008 4.322 4.320 -0.010 0.000 0.217 250 A C 2.113 179.730 177.584 0.055 0.000 1.175 250 A CA 1.594 53.665 52.037 0.056 0.000 0.627 250 A CB -0.567 18.464 19.000 0.051 0.000 0.815 250 A HN 0.655 nan 8.150 nan 0.000 0.443 251 L N -1.816 119.462 121.223 0.093 0.000 2.046 251 L HA -0.086 4.248 4.340 -0.010 0.000 0.208 251 L C 2.181 179.072 176.870 0.035 0.000 1.077 251 L CA 2.061 56.951 54.840 0.083 0.000 0.747 251 L CB -0.602 41.562 42.059 0.175 0.000 0.896 251 L HN 0.388 nan 8.230 nan 0.000 0.432 252 F N 0.124 120.047 119.950 -0.045 0.000 2.146 252 F HA -0.014 4.507 4.527 -0.010 0.000 0.298 252 F C 2.236 178.006 175.800 -0.050 0.000 1.096 252 F CA 1.551 59.503 58.000 -0.080 0.000 1.275 252 F CB -0.714 38.236 39.000 -0.084 0.000 1.008 252 F HN 0.151 nan 8.300 nan 0.000 0.480 253 G N -1.071 107.793 108.800 0.106 0.000 2.471 253 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.219 253 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.219 253 G C 1.407 176.261 174.900 -0.077 0.000 1.125 253 G CA 0.293 45.385 45.100 -0.014 0.000 0.775 253 G HN 0.304 nan 8.290 nan 0.000 0.548 254 Q N -0.687 119.032 119.800 -0.136 0.000 2.444 254 Q HA 0.216 4.550 4.340 -0.010 0.000 0.206 254 Q C 1.112 176.906 176.000 -0.342 0.000 0.948 254 Q CA -0.080 55.623 55.803 -0.166 0.000 0.946 254 Q CB -0.028 28.643 28.738 -0.112 0.000 1.027 254 Q HN 0.573 nan 8.270 nan 0.000 0.513 255 M N -0.601 118.622 119.600 -0.628 0.000 2.537 255 M HA -0.232 4.242 4.480 -0.010 0.000 0.205 255 M C -0.183 175.366 176.300 -1.251 0.000 0.450 255 M CA 0.553 55.032 55.300 -1.367 0.000 0.553 255 M CB -1.425 30.698 32.600 -0.796 0.000 2.046 255 M HN 0.126 nan 8.290 nan 0.000 0.797 256 A N -0.136 122.206 122.820 -0.797 0.000 3.056 256 A HA 0.478 4.792 4.320 -0.010 0.000 0.274 256 A C 0.435 177.877 177.584 -0.237 0.000 1.661 256 A CA -0.328 51.484 52.037 -0.374 0.000 1.363 256 A CB -0.691 18.222 19.000 -0.146 0.000 1.139 256 A HN 0.477 nan 8.150 nan 0.000 0.598 257 F N 0.257 120.137 119.950 -0.117 0.000 2.743 257 F HA 0.141 4.662 4.527 -0.010 0.000 0.297 257 F C 1.106 176.872 175.800 -0.056 0.000 1.131 257 F CA 0.092 58.028 58.000 -0.107 0.000 1.426 257 F CB -0.025 38.838 39.000 -0.229 0.000 1.116 257 F HN 0.425 nan 8.300 nan 0.000 0.583 258 E N 0.279 120.550 120.200 0.119 0.000 2.235 258 E HA 0.215 4.559 4.350 -0.010 0.000 0.265 258 E C -0.393 176.258 176.600 0.085 0.000 0.940 258 E CA -1.138 55.319 56.400 0.094 0.000 0.819 258 E CB 1.796 31.537 29.700 0.068 0.000 1.206 258 E HN -0.099 nan 8.360 nan 0.000 0.409 259 K N 0.247 120.704 120.400 0.094 0.000 2.511 259 K HA -0.011 4.303 4.320 -0.010 0.000 0.280 259 K C 0.771 177.407 176.600 0.060 0.000 1.008 259 K CA 1.394 57.733 56.287 0.087 0.000 1.050 259 K CB -0.033 32.518 32.500 0.085 0.000 0.889 259 K HN 0.767 nan 8.250 nan 0.000 0.484 260 G N 3.418 112.252 108.800 0.057 0.000 2.299 260 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.237 260 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.237 260 G C 0.180 175.098 174.900 0.030 0.000 1.027 260 G CA 0.113 45.237 45.100 0.040 0.000 0.619 260 G HN 0.577 nan 8.290 nan 0.000 0.513 261 M N 1.096 120.712 119.600 0.026 0.000 2.246 261 M HA 0.522 4.996 4.480 -0.010 0.000 0.350 261 M C 0.269 176.578 176.300 0.015 0.000 1.406 261 M CA 0.633 55.935 55.300 0.004 0.000 1.089 261 M CB 0.922 33.508 32.600 -0.024 0.000 1.782 261 M HN 0.376 nan 8.290 nan 0.000 0.457 262 I N 4.100 124.673 120.570 0.006 0.000 2.730 262 I HA 0.624 4.788 4.170 -0.010 0.000 0.298 262 I C -1.259 174.861 176.117 0.005 0.000 1.089 262 I CA -0.745 60.563 61.300 0.015 0.000 1.041 262 I CB 1.927 39.937 38.000 0.018 0.000 1.235 262 I HN 0.694 nan 8.210 nan 0.000 0.423 263 K N 4.324 124.730 120.400 0.010 0.000 2.495 263 K HA 0.586 4.900 4.320 -0.010 0.000 0.268 263 K C -1.616 174.974 176.600 -0.017 0.000 1.008 263 K CA -0.772 55.516 56.287 0.002 0.000 0.882 263 K CB 1.250 33.752 32.500 0.004 0.000 1.443 263 K HN 0.395 nan 8.250 nan 0.000 0.447 264 N N -0.265 118.404 118.700 -0.052 0.000 2.371 264 N HA 0.423 5.157 4.740 -0.010 0.000 0.291 264 N C -1.691 173.679 175.510 -0.232 0.000 1.053 264 N CA -0.366 52.570 53.050 -0.191 0.000 0.870 264 N CB 2.244 40.540 38.487 -0.318 0.000 1.503 264 N HN 0.681 nan 8.380 nan 0.000 0.485 265 T N 3.526 117.961 114.554 -0.198 0.000 2.758 265 T HA 0.347 4.691 4.350 -0.010 0.000 0.285 265 T C -0.771 173.839 174.700 -0.151 0.000 0.981 265 T CA -0.120 61.941 62.100 -0.065 0.000 0.965 265 T CB 0.051 68.963 68.868 0.073 0.000 0.927 265 T HN 0.247 nan 8.240 nan 0.000 0.448 266 Y N 2.230 122.580 120.300 0.083 0.000 2.404 266 Y HA 0.598 5.142 4.550 -0.010 0.000 0.344 266 Y C 0.969 176.934 175.900 0.108 0.000 0.970 266 Y CA -0.294 57.847 58.100 0.069 0.000 1.180 266 Y CB 1.098 39.572 38.460 0.023 0.000 1.138 266 Y HN 0.880 nan 8.280 nan 0.000 0.510 267 G N 0.465 109.420 108.800 0.259 0.000 3.187 267 G HA2 0.105 4.059 3.960 -0.010 0.000 0.175 267 G HA3 0.105 4.059 3.960 -0.010 0.000 0.175 267 G C 0.642 175.710 174.900 0.281 0.000 1.112 267 G CA -0.284 44.971 45.100 0.258 0.000 0.821 267 G HN 0.307 nan 8.290 nan 0.000 0.636 268 T N 0.347 115.108 114.554 0.345 0.000 2.720 268 T HA 0.144 4.488 4.350 -0.010 0.000 0.268 268 T C 1.136 176.094 174.700 0.430 0.000 1.037 268 T CA 1.797 64.132 62.100 0.393 0.000 1.144 268 T CB -0.436 68.735 68.868 0.505 0.000 0.864 268 T HN 0.777 nan 8.240 nan 0.000 0.444 269 G N -0.631 108.462 108.800 0.488 0.000 2.816 269 G HA2 0.695 4.649 3.960 -0.010 0.000 0.288 269 G HA3 0.695 4.649 3.960 -0.010 0.000 0.288 269 G C -1.669 173.189 174.900 -0.069 0.000 1.334 269 G CA -0.376 44.870 45.100 0.243 0.000 0.978 269 G HN 0.401 nan 8.290 nan 0.000 0.493 270 A N -0.631 121.838 122.820 -0.586 0.000 2.355 270 A HA 0.844 5.158 4.320 -0.010 0.000 0.317 270 A C -1.674 175.322 177.584 -0.981 0.000 1.094 270 A CA -0.580 51.141 52.037 -0.526 0.000 0.764 270 A CB 0.902 19.683 19.000 -0.365 0.000 1.230 270 A HN 0.564 nan 8.150 nan 0.000 0.448 271 F N 1.852 121.695 119.950 -0.180 0.000 2.579 271 F HA 0.486 5.006 4.527 -0.010 0.000 0.325 271 F C -0.498 175.229 175.800 -0.121 0.000 1.162 271 F CA -0.428 57.500 58.000 -0.119 0.000 0.946 271 F CB 1.767 40.732 39.000 -0.059 0.000 1.211 271 F HN 0.294 nan 8.300 nan 0.000 0.447 272 I N 4.239 124.820 120.570 0.017 0.000 2.342 272 I HA 0.462 4.626 4.170 -0.010 0.000 0.291 272 I C -0.463 175.702 176.117 0.080 0.000 1.010 272 I CA -0.501 60.801 61.300 0.003 0.000 1.308 272 I CB 1.208 39.187 38.000 -0.036 0.000 1.400 272 I HN 0.243 nan 8.210 nan 0.000 0.488 273 V N 7.201 127.161 119.914 0.076 0.000 2.577 273 V HA 0.513 4.627 4.120 -0.010 0.000 0.303 273 V C -0.313 175.830 176.094 0.083 0.000 1.042 273 V CA -0.678 61.683 62.300 0.102 0.000 0.872 273 V CB 1.819 33.712 31.823 0.117 0.000 0.998 273 V HN 0.723 nan 8.190 nan 0.000 0.423 274 M N 4.345 123.999 119.600 0.091 0.000 2.321 274 M HA 0.537 5.011 4.480 -0.010 0.000 0.315 274 M C -0.531 175.829 176.300 0.099 0.000 1.052 274 M CA -0.482 54.866 55.300 0.080 0.000 0.936 274 M CB 1.549 34.188 32.600 0.067 0.000 1.639 274 M HN 0.715 nan 8.290 nan 0.000 0.433 275 N N 2.319 121.079 118.700 0.100 0.000 2.470 275 N HA 0.115 4.849 4.740 -0.010 0.000 0.268 275 N C 0.087 175.664 175.510 0.111 0.000 1.136 275 N CA 0.455 53.577 53.050 0.120 0.000 0.961 275 N CB 1.074 39.640 38.487 0.132 0.000 1.067 275 N HN 0.801 nan 8.380 nan 0.000 0.468 276 T N 0.350 114.981 114.554 0.127 0.000 3.129 276 T HA 0.401 4.745 4.350 -0.010 0.000 0.267 276 T C 0.902 175.686 174.700 0.141 0.000 1.018 276 T CA 0.175 62.347 62.100 0.120 0.000 0.903 276 T CB -0.349 68.585 68.868 0.110 0.000 1.067 276 T HN 0.698 nan 8.240 nan 0.000 0.549 277 G N 2.120 111.029 108.800 0.182 0.000 2.693 277 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.226 277 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.226 277 G C 0.256 175.261 174.900 0.176 0.000 1.354 277 G CA -0.015 45.221 45.100 0.226 0.000 0.873 277 G HN 0.349 nan 8.290 nan 0.000 0.562 278 E N 0.614 120.856 120.200 0.070 0.000 2.427 278 E HA 0.055 4.399 4.350 -0.010 0.000 0.196 278 E C 0.272 176.944 176.600 0.119 0.000 1.028 278 E CA 0.737 57.112 56.400 -0.041 0.000 0.864 278 E CB 0.180 29.783 29.700 -0.161 0.000 0.813 278 E HN 0.363 nan 8.360 nan 0.000 0.514 279 E N 1.189 121.444 120.200 0.092 0.000 2.235 279 E HA 0.123 4.467 4.350 -0.010 0.000 0.252 279 E C -2.253 174.339 176.600 -0.014 0.000 0.886 279 E CA -2.014 54.397 56.400 0.019 0.000 0.767 279 E CB 1.574 31.274 29.700 0.001 0.000 1.205 279 E HN -0.002 nan 8.360 nan 0.000 0.421 280 P HA -0.022 nan 4.420 nan 0.000 0.269 280 P C -0.127 177.129 177.300 -0.074 0.000 1.601 280 P CA -0.105 62.921 63.100 -0.123 0.000 0.831 280 P CB 0.164 31.669 31.700 -0.325 0.000 1.688 281 Q N 1.574 121.348 119.800 -0.044 0.000 2.546 281 Q HA 0.136 4.470 4.340 -0.010 0.000 0.237 281 Q C 0.668 176.662 176.000 -0.010 0.000 1.333 281 Q CA 0.635 56.420 55.803 -0.030 0.000 0.877 281 Q CB -0.438 28.289 28.738 -0.019 0.000 1.629 281 Q HN 0.506 nan 8.270 nan 0.000 0.549 282 L N -2.461 118.758 121.223 -0.007 0.000 3.140 282 L HA 0.501 4.835 4.340 -0.010 0.000 0.297 282 L C -0.794 176.086 176.870 0.017 0.000 0.958 282 L CA -1.040 53.805 54.840 0.008 0.000 1.030 282 L CB 1.399 43.470 42.059 0.019 0.000 1.612 282 L HN 0.016 nan 8.230 nan 0.000 0.363 283 S N 0.192 115.908 115.700 0.026 0.000 2.562 283 S HA 0.424 4.888 4.470 -0.010 0.000 0.275 283 S C -0.363 174.271 174.600 0.057 0.000 1.281 283 S CA 0.256 58.480 58.200 0.038 0.000 1.045 283 S CB 0.483 63.702 63.200 0.031 0.000 0.962 283 S HN 0.844 nan 8.310 nan 0.000 0.503 284 D N 2.604 123.053 120.400 0.082 0.000 2.720 284 D HA 0.068 4.702 4.640 -0.010 0.000 0.285 284 D C -0.159 176.203 176.300 0.103 0.000 1.359 284 D CA -0.514 53.550 54.000 0.108 0.000 0.818 284 D CB -0.883 40.002 40.800 0.141 0.000 1.108 284 D HN 0.457 nan 8.370 nan 0.000 0.474 285 N N 1.560 120.300 118.700 0.066 0.000 2.411 285 N HA -0.046 4.688 4.740 -0.010 0.000 0.261 285 N C 0.147 175.708 175.510 0.085 0.000 1.248 285 N CA 0.818 53.893 53.050 0.042 0.000 0.885 285 N CB 0.241 38.747 38.487 0.032 0.000 1.062 285 N HN -0.003 nan 8.380 nan 0.000 0.471 286 D N 0.277 120.738 120.400 0.101 0.000 2.946 286 D HA -0.200 4.434 4.640 -0.010 0.000 0.202 286 D C -0.567 175.995 176.300 0.436 0.000 1.068 286 D CA 1.056 55.208 54.000 0.254 0.000 1.011 286 D CB -1.167 39.743 40.800 0.184 0.000 1.105 286 D HN 0.392 nan 8.370 nan 0.000 0.425 287 L N -0.741 120.650 121.223 0.281 0.000 2.211 287 L HA 0.625 4.959 4.340 -0.010 0.000 0.259 287 L C 0.259 177.282 176.870 0.254 0.000 1.031 287 L CA -1.146 53.897 54.840 0.339 0.000 0.877 287 L CB 1.239 43.435 42.059 0.228 0.000 1.457 287 L HN -0.217 nan 8.230 nan 0.000 0.466 288 L N -0.089 121.304 121.223 0.284 0.000 2.329 288 L HA 0.507 4.841 4.340 -0.010 0.000 0.279 288 L C -0.642 176.323 176.870 0.158 0.000 1.014 288 L CA -0.416 54.552 54.840 0.212 0.000 0.814 288 L CB 1.951 44.192 42.059 0.303 0.000 1.257 288 L HN 0.487 nan 8.230 nan 0.000 0.424 289 T N 1.114 115.715 114.554 0.079 0.000 2.758 289 T HA 0.466 4.810 4.350 -0.010 0.000 0.285 289 T C -0.122 174.594 174.700 0.027 0.000 0.981 289 T CA -0.176 61.950 62.100 0.042 0.000 0.965 289 T CB 1.472 70.315 68.868 -0.042 0.000 0.927 289 T HN 0.659 nan 8.240 nan 0.000 0.448 290 T N 2.454 117.064 114.554 0.093 0.000 2.838 290 T HA 0.654 4.998 4.350 -0.010 0.000 0.292 290 T C -0.945 173.828 174.700 0.122 0.000 1.113 290 T CA -0.734 61.417 62.100 0.084 0.000 1.008 290 T CB 0.865 69.783 68.868 0.083 0.000 1.259 290 T HN 0.443 nan 8.240 nan 0.000 0.520 291 I N 2.547 123.140 120.570 0.038 0.000 2.352 291 I HA 0.310 4.474 4.170 -0.010 0.000 0.290 291 I C 1.642 177.740 176.117 -0.032 0.000 1.036 291 I CA -0.267 60.972 61.300 -0.102 0.000 1.336 291 I CB 1.394 39.294 38.000 -0.167 0.000 1.407 291 I HN 0.923 nan 8.210 nan 0.000 0.497 292 G N 6.704 115.463 108.800 -0.068 0.000 2.404 292 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.214 292 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.214 292 G C -0.081 174.949 174.900 0.216 0.000 1.189 292 G CA 0.859 46.000 45.100 0.069 0.000 0.789 292 G HN 0.699 nan 8.290 nan 0.000 0.533 293 Y N -3.735 116.631 120.300 0.109 0.000 2.661 293 Y HA 0.553 5.097 4.550 -0.010 0.000 0.339 293 Y C -0.506 175.500 175.900 0.176 0.000 1.186 293 Y CA -1.510 56.671 58.100 0.134 0.000 1.137 293 Y CB 0.473 39.021 38.460 0.146 0.000 1.354 293 Y HN 0.291 nan 8.280 nan 0.000 0.469 294 G N 2.275 111.299 108.800 0.373 0.000 2.487 294 G HA2 0.690 4.644 3.960 -0.010 0.000 0.314 294 G HA3 0.690 4.644 3.960 -0.010 0.000 0.314 294 G C -1.190 173.932 174.900 0.371 0.000 1.267 294 G CA -0.866 44.424 45.100 0.317 0.000 0.937 294 G HN 1.207 nan 8.290 nan 0.000 0.481 295 I N -0.952 119.850 120.570 0.385 0.000 2.913 295 I HA 0.537 4.701 4.170 -0.010 0.000 0.302 295 I C -0.263 175.998 176.117 0.240 0.000 1.246 295 I CA -1.307 60.162 61.300 0.282 0.000 1.010 295 I CB 2.347 40.516 38.000 0.281 0.000 1.259 295 I HN 0.386 nan 8.210 nan 0.000 0.434 296 N N 3.053 121.841 118.700 0.147 0.000 2.721 296 N HA -0.207 4.527 4.740 -0.010 0.000 0.249 296 N C 1.003 176.569 175.510 0.094 0.000 1.072 296 N CA 1.559 54.675 53.050 0.110 0.000 0.710 296 N CB -1.241 37.317 38.487 0.119 0.000 0.993 296 N HN 1.532 nan 8.380 nan 0.000 0.547 297 G N -1.837 107.017 108.800 0.089 0.000 2.168 297 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.263 297 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.263 297 G C 0.062 174.969 174.900 0.012 0.000 0.977 297 G CA 1.102 46.238 45.100 0.059 0.000 0.659 297 G HN 0.439 nan 8.290 nan 0.000 0.533 298 K N -0.494 119.905 120.400 -0.001 0.000 2.281 298 K HA 0.768 5.082 4.320 -0.010 0.000 0.242 298 K C -0.382 176.023 176.600 -0.324 0.000 0.971 298 K CA -0.855 55.319 56.287 -0.189 0.000 0.834 298 K CB 2.577 34.926 32.500 -0.252 0.000 1.181 298 K HN 0.145 nan 8.250 nan 0.000 0.435 299 V N 2.598 122.166 119.914 -0.577 0.000 2.444 299 V HA 0.344 4.458 4.120 -0.010 0.000 0.294 299 V C -1.294 174.240 176.094 -0.932 0.000 1.022 299 V CA -0.871 61.019 62.300 -0.684 0.000 0.850 299 V CB 0.918 32.297 31.823 -0.740 0.000 0.992 299 V HN 0.530 nan 8.190 nan 0.000 0.426 300 Y N 4.193 124.142 120.300 -0.584 0.000 2.331 300 Y HA 0.599 5.143 4.550 -0.010 0.000 0.338 300 Y C -0.061 175.489 175.900 -0.584 0.000 0.976 300 Y CA -0.584 57.189 58.100 -0.545 0.000 1.137 300 Y CB 0.972 38.985 38.460 -0.745 0.000 1.172 300 Y HN 0.526 nan 8.280 nan 0.000 0.478 301 Y N 1.500 121.743 120.300 -0.094 0.000 2.334 301 Y HA 0.704 5.248 4.550 -0.010 0.000 0.325 301 Y C 0.346 176.240 175.900 -0.010 0.000 1.308 301 Y CA -0.706 57.352 58.100 -0.070 0.000 1.389 301 Y CB 1.100 39.515 38.460 -0.074 0.000 1.328 301 Y HN 0.614 nan 8.280 nan 0.000 0.532 302 A N 0.997 123.932 122.820 0.191 0.000 2.587 302 A HA 0.683 4.997 4.320 -0.010 0.000 0.293 302 A C -1.973 175.695 177.584 0.140 0.000 1.087 302 A CA -0.777 51.347 52.037 0.145 0.000 0.692 302 A CB 1.326 20.405 19.000 0.131 0.000 1.291 302 A HN 0.690 nan 8.150 nan 0.000 0.407 303 L N 1.137 122.437 121.223 0.127 0.000 2.307 303 L HA 0.611 4.945 4.340 -0.010 0.000 0.284 303 L C -0.099 176.859 176.870 0.147 0.000 1.023 303 L CA -0.227 54.691 54.840 0.129 0.000 0.810 303 L CB 1.552 43.676 42.059 0.109 0.000 1.231 303 L HN 0.940 nan 8.230 nan 0.000 0.423 304 E N 2.158 122.469 120.200 0.186 0.000 2.317 304 E HA 0.600 4.944 4.350 -0.010 0.000 0.270 304 E C -1.047 175.713 176.600 0.265 0.000 0.885 304 E CA -0.734 55.797 56.400 0.219 0.000 0.760 304 E CB 2.393 32.251 29.700 0.262 0.000 1.227 304 E HN 0.678 nan 8.360 nan 0.000 0.434 305 G N 1.641 110.561 108.800 0.200 0.000 2.574 305 G HA2 0.412 4.366 3.960 -0.010 0.000 0.306 305 G HA3 0.412 4.366 3.960 -0.010 0.000 0.306 305 G C -1.009 173.907 174.900 0.027 0.000 1.334 305 G CA -0.464 44.714 45.100 0.130 0.000 0.954 305 G HN 0.324 nan 8.290 nan 0.000 0.500 306 S N 1.634 117.310 115.700 -0.041 0.000 2.442 306 S HA 0.495 4.959 4.470 -0.010 0.000 0.297 306 S C -0.029 174.051 174.600 -0.867 0.000 1.131 306 S CA -0.406 57.610 58.200 -0.307 0.000 1.092 306 S CB 1.224 64.461 63.200 0.061 0.000 0.998 306 S HN 0.495 nan 8.310 nan 0.000 0.478 307 I N 4.035 124.048 120.570 -0.928 0.000 2.405 307 I HA 0.238 4.402 4.170 -0.010 0.000 0.280 307 I C 0.056 175.788 176.117 -0.642 0.000 1.027 307 I CA -0.486 60.369 61.300 -0.742 0.000 1.161 307 I CB 0.614 38.338 38.000 -0.460 0.000 1.300 307 I HN 0.560 nan 8.210 nan 0.000 0.463 308 F N 4.694 124.520 119.950 -0.207 0.000 2.126 308 F HA -0.095 4.426 4.527 -0.010 0.000 0.299 308 F C 1.229 177.122 175.800 0.155 0.000 1.096 308 F CA 0.783 58.818 58.000 0.058 0.000 1.255 308 F CB -0.474 38.569 39.000 0.073 0.000 0.997 308 F HN 0.100 nan 8.300 nan 0.000 0.479 309 V N -0.163 119.874 119.914 0.205 0.000 2.357 309 V HA 0.695 4.809 4.120 -0.010 0.000 0.284 309 V C 0.299 176.442 176.094 0.081 0.000 1.018 309 V CA 0.112 62.508 62.300 0.161 0.000 0.841 309 V CB 0.615 32.469 31.823 0.052 0.000 0.991 309 V HN 0.262 nan 8.190 nan 0.000 0.437 310 A N 4.220 127.122 122.820 0.137 0.000 1.791 310 A HA 0.498 4.812 4.320 -0.010 0.000 0.177 310 A C 1.865 179.541 177.584 0.154 0.000 1.851 310 A CA 0.814 52.920 52.037 0.115 0.000 1.130 310 A CB -0.595 18.467 19.000 0.103 0.000 0.958 310 A HN 0.770 nan 8.150 nan 0.000 0.637 311 G N 0.559 109.473 108.800 0.189 0.000 2.430 311 G HA2 -0.009 3.945 3.960 -0.010 0.000 0.216 311 G HA3 -0.009 3.945 3.960 -0.010 0.000 0.216 311 G C 1.728 176.752 174.900 0.207 0.000 1.146 311 G CA 1.829 47.040 45.100 0.184 0.000 0.793 311 G HN 0.974 nan 8.290 nan 0.000 0.537 312 S N 0.905 116.751 115.700 0.243 0.000 2.474 312 S HA 0.207 4.671 4.470 -0.010 0.000 0.235 312 S C 2.440 177.251 174.600 0.351 0.000 0.997 312 S CA 1.196 59.554 58.200 0.264 0.000 0.949 312 S CB -0.151 63.208 63.200 0.264 0.000 0.766 312 S HN 0.481 nan 8.310 nan 0.000 0.517 313 A N 2.080 125.109 122.820 0.348 0.000 1.929 313 A HA 0.140 4.454 4.320 -0.010 0.000 0.216 313 A C 2.120 179.972 177.584 0.447 0.000 1.176 313 A CA 1.100 53.416 52.037 0.463 0.000 0.628 313 A CB -0.510 18.637 19.000 0.243 0.000 0.816 313 A HN 0.510 nan 8.150 nan 0.000 0.444 314 I N -0.016 120.721 120.570 0.278 0.000 2.439 314 I HA -0.192 3.972 4.170 -0.010 0.000 0.251 314 I C 2.451 178.676 176.117 0.180 0.000 1.139 314 I CA 1.164 62.586 61.300 0.202 0.000 1.438 314 I CB -1.584 36.493 38.000 0.129 0.000 1.085 314 I HN 0.464 nan 8.210 nan 0.000 0.427 315 Q N -0.805 119.112 119.800 0.196 0.000 2.124 315 Q HA -0.257 4.077 4.340 -0.010 0.000 0.202 315 Q C 2.168 178.258 176.000 0.151 0.000 0.977 315 Q CA 1.793 57.683 55.803 0.144 0.000 0.850 315 Q CB -0.277 28.548 28.738 0.145 0.000 0.901 315 Q HN 0.608 nan 8.270 nan 0.000 0.429 316 W N 1.086 122.411 121.300 0.042 0.000 2.388 316 W HA -0.124 4.532 4.660 -0.006 0.000 0.294 316 W C 1.395 177.926 176.519 0.020 0.000 1.212 316 W CA 1.049 58.382 57.345 -0.021 0.000 1.271 316 W CB -0.223 29.226 29.460 -0.017 0.000 1.126 316 W HN 0.019 nan 8.180 nan 0.000 0.535 317 L N 0.353 121.545 121.223 -0.052 0.000 2.083 317 L HA -0.176 4.158 4.340 -0.010 0.000 0.209 317 L C 2.818 179.550 176.870 -0.229 0.000 1.083 317 L CA 1.677 56.366 54.840 -0.251 0.000 0.752 317 L CB -0.848 41.215 42.059 0.006 0.000 0.899 317 L HN 0.008 nan 8.230 nan 0.000 0.433 318 R N 0.013 120.447 120.500 -0.110 0.000 2.055 318 R HA -0.121 4.213 4.340 -0.010 0.000 0.226 318 R C 1.625 177.853 176.300 -0.119 0.000 1.135 318 R CA 1.695 57.742 56.100 -0.090 0.000 0.959 318 R CB 0.083 30.366 30.300 -0.028 0.000 0.854 318 R HN 0.304 nan 8.270 nan 0.000 0.431 319 D N -1.256 119.076 120.400 -0.114 0.000 2.277 319 D HA 0.037 4.671 4.640 -0.010 0.000 0.209 319 D C 1.508 177.707 176.300 -0.168 0.000 0.970 319 D CA 1.055 54.989 54.000 -0.109 0.000 0.874 319 D CB -0.046 40.718 40.800 -0.059 0.000 0.982 319 D HN 0.410 nan 8.370 nan 0.000 0.504 320 G N 0.951 109.579 108.800 -0.286 0.000 2.572 320 G HA2 -0.041 3.913 3.960 -0.010 0.000 0.214 320 G HA3 -0.041 3.913 3.960 -0.010 0.000 0.214 320 G C 1.571 176.213 174.900 -0.431 0.000 1.246 320 G CA -0.047 44.837 45.100 -0.360 0.000 0.835 320 G HN 0.157 nan 8.290 nan 0.000 0.551 321 L N -0.686 120.109 121.223 -0.714 0.000 2.313 321 L HA 0.202 4.536 4.340 -0.010 0.000 0.214 321 L C 1.301 177.965 176.870 -0.344 0.000 1.119 321 L CA 0.206 54.723 54.840 -0.538 0.000 0.809 321 L CB -0.121 41.504 42.059 -0.723 0.000 0.933 321 L HN 0.228 nan 8.230 nan 0.000 0.449 322 R N -0.844 119.476 120.500 -0.300 0.000 3.525 322 R HA -0.242 4.092 4.340 -0.010 0.000 0.276 322 R C 1.219 177.412 176.300 -0.178 0.000 1.116 322 R CA 0.561 56.544 56.100 -0.194 0.000 0.745 322 R CB -1.644 28.566 30.300 -0.150 0.000 1.185 322 R HN 0.389 nan 8.270 nan 0.000 0.454 323 M N 0.417 119.892 119.600 -0.207 0.000 2.334 323 M HA 0.099 4.573 4.480 -0.010 0.000 0.266 323 M C 0.815 177.053 176.300 -0.103 0.000 1.082 323 M CA 1.222 56.419 55.300 -0.170 0.000 1.141 323 M CB 0.533 33.011 32.600 -0.204 0.000 1.380 323 M HN 0.342 nan 8.290 nan 0.000 0.440 324 I N -3.443 117.075 120.570 -0.087 0.000 2.785 324 I HA 0.360 4.524 4.170 -0.010 0.000 0.302 324 I C 0.358 176.445 176.117 -0.050 0.000 1.069 324 I CA -0.733 60.536 61.300 -0.051 0.000 1.045 324 I CB 1.762 39.746 38.000 -0.025 0.000 1.236 324 I HN 0.041 nan 8.210 nan 0.000 0.429 325 E N 2.012 122.190 120.200 -0.037 0.000 2.086 325 E HA -0.014 4.330 4.350 -0.010 0.000 0.190 325 E C 0.280 176.867 176.600 -0.023 0.000 0.975 325 E CA 1.264 57.644 56.400 -0.032 0.000 0.813 325 E CB 0.382 30.066 29.700 -0.027 0.000 0.768 325 E HN 0.866 nan 8.360 nan 0.000 0.457 326 T N -3.354 111.192 114.554 -0.015 0.000 2.896 326 T HA 0.320 4.664 4.350 -0.010 0.000 0.297 326 T C 0.642 175.344 174.700 0.003 0.000 1.108 326 T CA -0.556 61.541 62.100 -0.005 0.000 1.004 326 T CB 1.705 70.571 68.868 -0.003 0.000 1.159 326 T HN -0.166 nan 8.240 nan 0.000 0.499 327 S N 1.445 117.153 115.700 0.014 0.000 2.368 327 S HA 0.009 4.473 4.470 -0.010 0.000 0.225 327 S C -0.950 173.662 174.600 0.020 0.000 1.030 327 S CA 1.404 59.620 58.200 0.026 0.000 0.999 327 S CB -1.311 61.913 63.200 0.040 0.000 0.844 327 S HN 0.684 nan 8.310 nan 0.000 0.459 328 P HA -0.088 nan 4.420 nan 0.000 0.220 328 P C 1.366 178.667 177.300 0.002 0.000 1.148 328 P CA 0.807 63.913 63.100 0.009 0.000 0.803 328 P CB -0.027 31.678 31.700 0.009 0.000 0.782 329 Q N 0.434 120.234 119.800 0.001 0.000 2.226 329 Q HA -0.164 4.170 4.340 -0.010 0.000 0.204 329 Q C 1.985 177.982 176.000 -0.005 0.000 0.975 329 Q CA 1.875 57.675 55.803 -0.004 0.000 0.866 329 Q CB -0.377 28.356 28.738 -0.007 0.000 0.915 329 Q HN 0.285 nan 8.270 nan 0.000 0.440 330 S N 0.032 115.732 115.700 0.001 0.000 2.374 330 S HA -0.270 4.194 4.470 -0.010 0.000 0.227 330 S C 1.778 176.369 174.600 -0.015 0.000 1.037 330 S CA 1.467 59.668 58.200 0.001 0.000 1.024 330 S CB -0.442 62.766 63.200 0.014 0.000 0.861 330 S HN 0.564 nan 8.310 nan 0.000 0.456 331 E N 1.161 121.349 120.200 -0.020 0.000 2.077 331 E HA -0.218 4.126 4.350 -0.010 0.000 0.193 331 E C 2.300 178.883 176.600 -0.029 0.000 0.989 331 E CA 1.227 57.606 56.400 -0.034 0.000 0.800 331 E CB -0.223 29.459 29.700 -0.030 0.000 0.746 331 E HN 0.694 nan 8.360 nan 0.000 0.452 332 E N 0.721 120.909 120.200 -0.019 0.000 2.077 332 E HA -0.199 4.145 4.350 -0.010 0.000 0.193 332 E C 2.258 178.847 176.600 -0.018 0.000 0.989 332 E CA 0.941 57.331 56.400 -0.016 0.000 0.800 332 E CB -0.142 29.552 29.700 -0.011 0.000 0.746 332 E HN 0.358 nan 8.360 nan 0.000 0.452 333 L N 0.362 121.575 121.223 -0.016 0.000 2.056 333 L HA -0.118 4.216 4.340 -0.010 0.000 0.207 333 L C 2.776 179.633 176.870 -0.020 0.000 1.078 333 L CA 1.124 55.956 54.840 -0.013 0.000 0.749 333 L CB -0.476 41.580 42.059 -0.004 0.000 0.901 333 L HN 0.126 nan 8.230 nan 0.000 0.433 334 A N -0.015 122.786 122.820 -0.033 0.000 1.969 334 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 334 A C 2.459 180.005 177.584 -0.063 0.000 1.169 334 A CA 1.500 53.502 52.037 -0.057 0.000 0.635 334 A CB -0.614 18.333 19.000 -0.087 0.000 0.810 334 A HN 0.389 nan 8.150 nan 0.000 0.445 335 A N -0.418 122.372 122.820 -0.050 0.000 2.121 335 A HA -0.069 4.245 4.320 -0.010 0.000 0.218 335 A C 1.870 179.436 177.584 -0.030 0.000 1.154 335 A CA 1.476 53.488 52.037 -0.042 0.000 0.679 335 A CB -0.276 18.706 19.000 -0.030 0.000 0.795 335 A HN 0.531 nan 8.150 nan 0.000 0.458 336 K N -0.148 120.236 120.400 -0.026 0.000 2.374 336 K HA 0.345 4.659 4.320 -0.010 0.000 0.196 336 K C 0.449 177.038 176.600 -0.018 0.000 1.023 336 K CA 0.223 56.499 56.287 -0.018 0.000 1.103 336 K CB 0.271 32.763 32.500 -0.014 0.000 0.848 336 K HN 0.386 nan 8.250 nan 0.000 0.528 337 A N 1.771 124.576 122.820 -0.026 0.000 2.520 337 A HA 0.038 4.352 4.320 -0.010 0.000 0.245 337 A C 0.659 178.231 177.584 -0.020 0.000 1.072 337 A CA 0.245 52.268 52.037 -0.024 0.000 0.761 337 A CB 0.299 19.275 19.000 -0.040 0.000 1.004 337 A HN 0.049 nan 8.150 nan 0.000 0.499 338 K N 2.428 122.822 120.400 -0.011 0.000 2.374 338 K HA 0.127 4.441 4.320 -0.010 0.000 0.202 338 K C 1.048 177.646 176.600 -0.004 0.000 1.040 338 K CA 0.603 56.886 56.287 -0.006 0.000 1.085 338 K CB 0.491 32.989 32.500 -0.003 0.000 0.873 338 K HN 0.795 nan 8.250 nan 0.000 0.539 339 G N 1.299 110.094 108.800 -0.007 0.000 2.667 339 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.250 339 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.250 339 G C 0.363 175.259 174.900 -0.005 0.000 1.212 339 G CA -0.137 44.960 45.100 -0.005 0.000 0.874 339 G HN 0.101 nan 8.290 nan 0.000 0.561 340 D N -0.588 119.812 120.400 0.001 0.000 2.378 340 D HA -0.134 4.500 4.640 -0.010 0.000 0.227 340 D C 1.172 177.474 176.300 0.002 0.000 1.012 340 D CA 0.357 54.363 54.000 0.009 0.000 0.905 340 D CB -0.147 40.664 40.800 0.019 0.000 0.895 340 D HN 0.363 nan 8.370 nan 0.000 0.532 341 N N 0.368 119.052 118.700 -0.028 0.000 2.756 341 N HA -0.214 4.520 4.740 -0.010 0.000 0.248 341 N C -0.190 175.253 175.510 -0.110 0.000 1.062 341 N CA 1.074 54.087 53.050 -0.062 0.000 0.696 341 N CB -1.252 37.229 38.487 -0.010 0.000 0.946 341 N HN 0.765 nan 8.380 nan 0.000 0.548 342 E N -2.303 117.824 120.200 -0.121 0.000 2.583 342 E HA 0.155 4.499 4.350 -0.010 0.000 0.213 342 E C 0.033 176.501 176.600 -0.221 0.000 0.989 342 E CA -0.302 56.021 56.400 -0.129 0.000 0.991 342 E CB 0.406 30.118 29.700 0.020 0.000 1.040 342 E HN 0.085 nan 8.360 nan 0.000 0.481 343 V N 1.988 121.746 119.914 -0.259 0.000 2.498 343 V HA 0.213 4.327 4.120 -0.010 0.000 0.279 343 V C -0.965 174.929 176.094 -0.333 0.000 1.048 343 V CA -0.242 61.964 62.300 -0.157 0.000 0.967 343 V CB 0.071 31.851 31.823 -0.073 0.000 0.988 343 V HN 0.157 nan 8.190 nan 0.000 0.473 344 Y N 2.730 123.106 120.300 0.127 0.000 2.376 344 Y HA 0.625 5.169 4.550 -0.010 0.000 0.340 344 Y C -0.097 175.880 175.900 0.129 0.000 0.965 344 Y CA -0.795 57.414 58.100 0.183 0.000 1.078 344 Y CB 2.197 40.783 38.460 0.211 0.000 1.193 344 Y HN 0.334 nan 8.280 nan 0.000 0.452 345 V N 4.429 124.491 119.914 0.248 0.000 2.448 345 V HA 0.445 4.559 4.120 -0.010 0.000 0.295 345 V C -0.756 175.476 176.094 0.229 0.000 1.025 345 V CA -0.890 61.458 62.300 0.080 0.000 0.859 345 V CB 1.736 33.471 31.823 -0.146 0.000 0.988 345 V HN 0.516 nan 8.190 nan 0.000 0.431 346 V N 7.544 127.522 119.914 0.108 0.000 2.266 346 V HA 0.308 4.422 4.120 -0.010 0.000 0.271 346 V C -2.029 173.990 176.094 -0.126 0.000 1.032 346 V CA -1.332 61.012 62.300 0.074 0.000 0.806 346 V CB 1.656 33.444 31.823 -0.058 0.000 1.052 346 V HN 0.773 nan 8.190 nan 0.000 0.449 347 P HA 0.197 nan 4.420 nan 0.000 0.226 347 P C 0.335 177.195 177.300 -0.733 0.000 1.783 347 P CA 0.011 62.666 63.100 -0.741 0.000 0.980 347 P CB 0.455 31.757 31.700 -0.663 0.000 1.967 348 A N 0.783 123.354 122.820 -0.415 0.000 3.117 348 A HA 0.212 4.526 4.320 -0.010 0.000 0.255 348 A C 0.949 178.467 177.584 -0.110 0.000 1.583 348 A CA -0.482 51.439 52.037 -0.193 0.000 1.234 348 A CB -1.287 17.664 19.000 -0.082 0.000 1.076 348 A HN 0.072 nan 8.150 nan 0.000 0.653 349 F N 0.689 120.591 119.950 -0.080 0.000 2.115 349 F HA -0.172 4.351 4.527 -0.008 0.000 0.300 349 F C 2.350 178.115 175.800 -0.060 0.000 1.092 349 F CA 2.112 60.036 58.000 -0.127 0.000 1.245 349 F CB -0.825 38.056 39.000 -0.198 0.000 0.995 349 F HN 0.480 nan 8.300 nan 0.000 0.481 350 T N -2.263 112.384 114.554 0.155 0.000 3.293 350 T HA 0.627 4.971 4.350 -0.010 0.000 0.276 350 T C 0.447 175.183 174.700 0.060 0.000 1.003 350 T CA 0.017 62.159 62.100 0.071 0.000 0.916 350 T CB -0.150 68.715 68.868 -0.005 0.000 1.134 350 T HN 0.581 nan 8.240 nan 0.000 0.530 351 G N 1.186 110.043 108.800 0.095 0.000 2.612 351 G HA2 0.012 3.966 3.960 -0.010 0.000 0.686 351 G HA3 0.012 3.966 3.960 -0.010 0.000 0.686 351 G C -1.098 173.903 174.900 0.167 0.000 1.274 351 G CA -1.097 44.075 45.100 0.120 0.000 0.849 351 G HN 0.554 nan 8.290 nan 0.000 0.595 352 L N 1.355 122.660 121.223 0.137 0.000 2.312 352 L HA 0.638 4.972 4.340 -0.010 0.000 0.281 352 L C 1.592 178.484 176.870 0.037 0.000 1.070 352 L CA 0.054 54.945 54.840 0.085 0.000 0.805 352 L CB 1.281 43.348 42.059 0.013 0.000 1.174 352 L HN 1.020 nan 8.230 nan 0.000 0.434 353 G N 1.468 110.099 108.800 -0.281 0.000 2.531 353 G HA2 0.527 4.481 3.960 -0.010 0.000 0.253 353 G HA3 0.527 4.481 3.960 -0.010 0.000 0.253 353 G C -0.243 173.977 174.900 -1.134 0.000 1.439 353 G CA -0.214 44.275 45.100 -1.018 0.000 1.056 353 G HN 0.762 nan 8.290 nan 0.000 0.555 354 A N 0.367 122.289 122.820 -1.497 0.000 2.483 354 A HA 0.460 4.774 4.320 -0.010 0.000 0.238 354 A C -1.140 176.079 177.584 -0.609 0.000 1.070 354 A CA -0.548 50.853 52.037 -1.058 0.000 0.770 354 A CB 0.381 19.131 19.000 -0.417 0.000 1.008 354 A HN 0.422 nan 8.150 nan 0.000 0.497 355 P HA 0.067 nan 4.420 nan 0.000 0.261 355 P C 0.004 177.084 177.300 -0.367 0.000 1.352 355 P CA 0.506 63.372 63.100 -0.390 0.000 0.891 355 P CB 0.026 31.562 31.700 -0.273 0.000 1.383 356 Y N -1.230 118.948 120.300 -0.205 0.000 2.176 356 Y HA 0.053 4.597 4.550 -0.010 0.000 0.291 356 Y C 0.871 176.835 175.900 0.105 0.000 1.122 356 Y CA 0.460 58.528 58.100 -0.053 0.000 1.128 356 Y CB -1.288 37.120 38.460 -0.087 0.000 1.005 356 Y HN -0.099 nan 8.280 nan 0.000 0.509 357 W N 1.284 122.729 121.300 0.241 0.000 5.721 357 W HA -0.221 4.434 4.660 -0.010 0.000 0.406 357 W C -0.526 176.113 176.519 0.199 0.000 1.576 357 W CA 0.449 57.928 57.345 0.222 0.000 0.977 357 W CB -1.291 28.281 29.460 0.188 0.000 2.771 357 W HN 0.081 nan 8.180 nan 0.000 1.435 358 D N 0.370 120.953 120.400 0.304 0.000 2.473 358 D HA 0.277 4.911 4.640 -0.010 0.000 0.226 358 D C 1.212 177.621 176.300 0.181 0.000 1.089 358 D CA 0.483 54.607 54.000 0.207 0.000 0.883 358 D CB 0.811 41.684 40.800 0.122 0.000 1.029 358 D HN 0.035 nan 8.370 nan 0.000 0.517 359 S N 2.388 118.201 115.700 0.188 0.000 2.481 359 S HA -0.072 4.392 4.470 -0.010 0.000 0.231 359 S C 1.226 175.884 174.600 0.097 0.000 0.996 359 S CA 0.501 58.789 58.200 0.147 0.000 0.942 359 S CB -0.018 63.267 63.200 0.142 0.000 0.768 359 S HN 0.514 nan 8.310 nan 0.000 0.520 360 E N 1.304 121.554 120.200 0.083 0.000 2.318 360 E HA 0.309 4.653 4.350 -0.010 0.000 0.193 360 E C 0.904 177.538 176.600 0.056 0.000 0.998 360 E CA 0.245 56.677 56.400 0.053 0.000 0.859 360 E CB 0.031 29.750 29.700 0.031 0.000 0.812 360 E HN 0.681 nan 8.360 nan 0.000 0.492 361 A N 1.671 124.528 122.820 0.062 0.000 2.425 361 A HA 0.253 4.567 4.320 -0.010 0.000 0.242 361 A C 0.316 177.950 177.584 0.084 0.000 1.077 361 A CA 0.016 52.093 52.037 0.066 0.000 0.781 361 A CB 0.447 19.457 19.000 0.016 0.000 1.020 361 A HN -0.016 nan 8.150 nan 0.000 0.494 362 R N 0.159 120.729 120.500 0.117 0.000 2.930 362 R HA 0.531 4.865 4.340 -0.010 0.000 0.257 362 R C 0.411 176.740 176.300 0.048 0.000 1.107 362 R CA -0.216 55.950 56.100 0.110 0.000 0.999 362 R CB 0.932 31.337 30.300 0.175 0.000 1.209 362 R HN 0.929 nan 8.270 nan 0.000 0.486 363 G N -0.051 108.763 108.800 0.024 0.000 2.432 363 G HA2 0.414 4.368 3.960 -0.010 0.000 0.239 363 G HA3 0.414 4.368 3.960 -0.010 0.000 0.239 363 G C -0.665 174.183 174.900 -0.086 0.000 1.291 363 G CA 0.284 45.330 45.100 -0.090 0.000 0.863 363 G HN 0.581 nan 8.290 nan 0.000 0.560 364 A N 0.948 123.686 122.820 -0.137 0.000 2.594 364 A HA 0.819 5.133 4.320 -0.010 0.000 0.291 364 A C -1.100 176.293 177.584 -0.318 0.000 1.105 364 A CA -0.546 51.332 52.037 -0.265 0.000 0.694 364 A CB 1.994 20.827 19.000 -0.277 0.000 1.291 364 A HN 1.271 nan 8.150 nan 0.000 0.410 365 V N 0.386 119.953 119.914 -0.578 0.000 2.841 365 V HA 0.743 4.857 4.120 -0.010 0.000 0.310 365 V C -1.325 174.323 176.094 -0.744 0.000 1.090 365 V CA -0.346 61.719 62.300 -0.392 0.000 0.930 365 V CB 1.523 33.308 31.823 -0.063 0.000 1.014 365 V HN 0.778 nan 8.190 nan 0.000 0.425 366 F N 0.412 120.397 119.950 0.059 0.000 2.629 366 F HA 0.768 5.290 4.527 -0.008 0.000 0.316 366 F C 1.027 176.884 175.800 0.096 0.000 1.081 366 F CA -0.097 57.941 58.000 0.063 0.000 0.954 366 F CB 2.026 41.054 39.000 0.047 0.000 1.337 366 F HN 0.752 nan 8.300 nan 0.000 0.474 367 G N 1.270 110.242 108.800 0.286 0.000 2.176 367 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.252 367 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.252 367 G C -0.436 174.531 174.900 0.111 0.000 1.024 367 G CA -0.320 44.889 45.100 0.182 0.000 0.755 367 G HN 0.512 nan 8.290 nan 0.000 0.507 368 L N 1.233 122.514 121.223 0.096 0.000 2.380 368 L HA 0.592 4.926 4.340 -0.010 0.000 0.273 368 L C 1.192 178.095 176.870 0.055 0.000 1.138 368 L CA 0.396 55.281 54.840 0.075 0.000 0.832 368 L CB 1.013 43.114 42.059 0.071 0.000 1.124 368 L HN 0.455 nan 8.230 nan 0.000 0.454 369 T N -1.094 113.487 114.554 0.046 0.000 2.864 369 T HA 0.349 4.693 4.350 -0.010 0.000 0.289 369 T C 0.600 175.315 174.700 0.024 0.000 1.082 369 T CA -0.937 61.183 62.100 0.032 0.000 1.009 369 T CB 1.800 70.687 68.868 0.030 0.000 1.234 369 T HN 0.441 nan 8.240 nan 0.000 0.526 370 R N 0.424 120.934 120.500 0.016 0.000 2.152 370 R HA 0.132 4.466 4.340 -0.010 0.000 0.232 370 R C 2.107 178.412 176.300 0.009 0.000 1.117 370 R CA 1.940 58.045 56.100 0.009 0.000 0.981 370 R CB -1.102 29.201 30.300 0.005 0.000 0.870 370 R HN 0.854 nan 8.270 nan 0.000 0.451 371 G N -1.169 107.639 108.800 0.013 0.000 2.985 371 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.209 371 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.209 371 G C -0.151 174.759 174.900 0.017 0.000 1.165 371 G CA 0.057 45.164 45.100 0.012 0.000 0.776 371 G HN 0.257 nan 8.290 nan 0.000 0.541 372 T N 1.949 116.519 114.554 0.027 0.000 2.817 372 T HA 0.384 4.728 4.350 -0.010 0.000 0.295 372 T C 0.799 175.522 174.700 0.038 0.000 0.958 372 T CA 0.290 62.416 62.100 0.044 0.000 1.157 372 T CB 0.984 69.896 68.868 0.073 0.000 0.898 372 T HN 0.330 nan 8.240 nan 0.000 0.536 373 T N 0.323 114.901 114.554 0.040 0.000 2.937 373 T HA 0.425 4.769 4.350 -0.010 0.000 0.283 373 T C 1.385 176.116 174.700 0.052 0.000 1.012 373 T CA -1.126 60.990 62.100 0.026 0.000 0.997 373 T CB 1.556 70.432 68.868 0.014 0.000 1.136 373 T HN 0.472 nan 8.240 nan 0.000 0.551 374 K N 0.220 120.631 120.400 0.018 0.000 2.063 374 K HA -0.205 4.109 4.320 -0.010 0.000 0.208 374 K C 1.793 178.440 176.600 0.078 0.000 1.048 374 K CA 1.876 58.179 56.287 0.027 0.000 0.928 374 K CB -0.264 32.223 32.500 -0.023 0.000 0.713 374 K HN 0.642 nan 8.250 nan 0.000 0.442 375 E N 1.258 121.482 120.200 0.040 0.000 2.058 375 E HA -0.186 4.158 4.350 -0.010 0.000 0.194 375 E C 1.806 178.425 176.600 0.032 0.000 0.997 375 E CA 1.719 58.135 56.400 0.026 0.000 0.801 375 E CB -0.221 29.481 29.700 0.004 0.000 0.746 375 E HN 0.389 nan 8.360 nan 0.000 0.450 376 D N -0.482 119.943 120.400 0.043 0.000 2.117 376 D HA -0.150 4.484 4.640 -0.010 0.000 0.197 376 D C 1.814 178.143 176.300 0.049 0.000 0.987 376 D CA 0.711 54.726 54.000 0.025 0.000 0.829 376 D CB -0.340 40.478 40.800 0.031 0.000 0.961 376 D HN 0.140 nan 8.370 nan 0.000 0.460 377 F N 1.528 121.465 119.950 -0.020 0.000 2.102 377 F HA -0.214 4.309 4.527 -0.007 0.000 0.298 377 F C 2.297 178.103 175.800 0.010 0.000 1.105 377 F CA 1.035 59.036 58.000 0.003 0.000 1.239 377 F CB -0.134 38.868 39.000 0.004 0.000 0.991 377 F HN -0.235 nan 8.300 nan 0.000 0.474 378 V N 0.842 120.877 119.914 0.202 0.000 2.343 378 V HA -0.294 3.820 4.120 -0.010 0.000 0.247 378 V C 2.511 178.590 176.094 -0.026 0.000 1.051 378 V CA 2.214 64.575 62.300 0.102 0.000 1.036 378 V CB -0.832 31.041 31.823 0.084 0.000 0.654 378 V HN 0.319 nan 8.190 nan 0.000 0.451 379 R N 0.460 120.924 120.500 -0.060 0.000 2.081 379 R HA -0.167 4.167 4.340 -0.010 0.000 0.235 379 R C 2.290 178.478 176.300 -0.187 0.000 1.131 379 R CA 1.725 57.741 56.100 -0.139 0.000 0.960 379 R CB -0.461 29.752 30.300 -0.145 0.000 0.856 379 R HN 0.468 nan 8.270 nan 0.000 0.436 380 A N 0.012 122.729 122.820 -0.172 0.000 1.933 380 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 380 A C 2.155 179.666 177.584 -0.122 0.000 1.175 380 A CA 2.001 53.941 52.037 -0.162 0.000 0.628 380 A CB -0.849 18.030 19.000 -0.201 0.000 0.814 380 A HN 0.481 nan 8.150 nan 0.000 0.444 381 T N 0.442 114.900 114.554 -0.160 0.000 2.746 381 T HA -0.077 4.267 4.350 -0.010 0.000 0.267 381 T C 1.796 176.471 174.700 -0.042 0.000 1.039 381 T CA 1.431 63.487 62.100 -0.073 0.000 1.142 381 T CB -0.347 68.521 68.868 0.000 0.000 0.866 381 T HN 0.369 nan 8.240 nan 0.000 0.444 382 L N 0.703 121.875 121.223 -0.085 0.000 2.056 382 L HA -0.107 4.227 4.340 -0.010 0.000 0.207 382 L C 2.842 179.604 176.870 -0.180 0.000 1.078 382 L CA 1.305 56.077 54.840 -0.114 0.000 0.749 382 L CB -0.556 41.414 42.059 -0.147 0.000 0.901 382 L HN 0.314 nan 8.230 nan 0.000 0.433 383 Q N -0.324 119.314 119.800 -0.270 0.000 2.291 383 Q HA -0.146 4.188 4.340 -0.010 0.000 0.205 383 Q C 2.387 178.234 176.000 -0.256 0.000 0.970 383 Q CA 1.101 56.664 55.803 -0.401 0.000 0.876 383 Q CB -0.217 28.164 28.738 -0.595 0.000 0.935 383 Q HN 0.543 nan 8.270 nan 0.000 0.455 384 A N 0.638 123.410 122.820 -0.080 0.000 1.917 384 A HA -0.180 4.134 4.320 -0.010 0.000 0.219 384 A C 2.251 179.711 177.584 -0.207 0.000 1.182 384 A CA 1.593 53.582 52.037 -0.079 0.000 0.633 384 A CB -0.861 18.204 19.000 0.108 0.000 0.819 384 A HN 0.304 nan 8.150 nan 0.000 0.448 385 V N -0.554 119.299 119.914 -0.102 0.000 2.626 385 V HA -0.065 4.049 4.120 -0.010 0.000 0.252 385 V C 2.678 178.737 176.094 -0.059 0.000 1.067 385 V CA 1.989 64.260 62.300 -0.048 0.000 1.081 385 V CB -0.554 31.304 31.823 0.059 0.000 0.686 385 V HN 0.605 nan 8.190 nan 0.000 0.468 386 A N -1.171 121.577 122.820 -0.121 0.000 1.897 386 A HA -0.140 4.174 4.320 -0.010 0.000 0.215 386 A C 1.993 179.440 177.584 -0.228 0.000 1.181 386 A CA 1.765 53.724 52.037 -0.129 0.000 0.620 386 A CB -0.730 18.244 19.000 -0.044 0.000 0.821 386 A HN 0.612 nan 8.150 nan 0.000 0.443 387 Y N -0.317 119.779 120.300 -0.341 0.000 2.163 387 Y HA -0.180 4.364 4.550 -0.010 0.000 0.288 387 Y C 2.641 178.245 175.900 -0.494 0.000 1.136 387 Y CA 1.569 59.289 58.100 -0.634 0.000 1.147 387 Y CB -0.765 36.721 38.460 -1.622 0.000 0.987 387 Y HN 0.432 nan 8.280 nan 0.000 0.509 388 Q N -0.544 119.084 119.800 -0.286 0.000 2.224 388 Q HA -0.137 4.197 4.340 -0.010 0.000 0.203 388 Q C 2.206 178.203 176.000 -0.005 0.000 0.970 388 Q CA 1.338 57.171 55.803 0.050 0.000 0.865 388 Q CB -0.040 28.773 28.738 0.125 0.000 0.922 388 Q HN 0.363 nan 8.270 nan 0.000 0.445 389 S N 0.408 116.070 115.700 -0.063 0.000 2.402 389 S HA -0.142 4.322 4.470 -0.010 0.000 0.229 389 S C 1.643 176.205 174.600 -0.063 0.000 1.021 389 S CA 1.165 59.323 58.200 -0.070 0.000 0.974 389 S CB -0.088 63.087 63.200 -0.041 0.000 0.800 389 S HN 0.328 nan 8.310 nan 0.000 0.484 390 K N 1.106 121.462 120.400 -0.073 0.000 2.057 390 K HA -0.127 4.187 4.320 -0.010 0.000 0.206 390 K C 1.265 177.846 176.600 -0.031 0.000 1.050 390 K CA 1.486 57.695 56.287 -0.131 0.000 0.935 390 K CB -0.110 32.197 32.500 -0.322 0.000 0.715 390 K HN 0.134 nan 8.250 nan 0.000 0.439 391 D N 0.463 120.940 120.400 0.128 0.000 2.123 391 D HA -0.161 4.473 4.640 -0.010 0.000 0.196 391 D C 1.945 178.252 176.300 0.011 0.000 0.992 391 D CA 1.189 55.291 54.000 0.170 0.000 0.833 391 D CB -0.202 40.719 40.800 0.203 0.000 0.954 391 D HN 0.063 nan 8.370 nan 0.000 0.455 392 V N 1.088 120.983 119.914 -0.030 0.000 2.307 392 V HA -0.172 3.942 4.120 -0.010 0.000 0.245 392 V C 2.534 178.615 176.094 -0.021 0.000 1.045 392 V CA 0.997 63.269 62.300 -0.048 0.000 1.024 392 V CB -0.298 31.483 31.823 -0.070 0.000 0.651 392 V HN 0.171 nan 8.190 nan 0.000 0.449 393 I N 0.075 120.627 120.570 -0.030 0.000 2.315 393 I HA -0.204 3.960 4.170 -0.010 0.000 0.248 393 I C 2.237 178.343 176.117 -0.019 0.000 1.117 393 I CA 1.379 62.663 61.300 -0.026 0.000 1.404 393 I CB -0.458 37.515 38.000 -0.046 0.000 1.071 393 I HN 0.318 nan 8.210 nan 0.000 0.419 394 D N 0.464 120.851 120.400 -0.022 0.000 2.144 394 D HA -0.130 4.504 4.640 -0.010 0.000 0.200 394 D C 2.204 178.511 176.300 0.013 0.000 0.978 394 D CA 1.473 55.469 54.000 -0.006 0.000 0.833 394 D CB -0.189 40.620 40.800 0.015 0.000 0.961 394 D HN 0.271 nan 8.370 nan 0.000 0.470 395 T N 0.831 115.393 114.554 0.014 0.000 2.777 395 T HA -0.076 4.268 4.350 -0.010 0.000 0.266 395 T C 2.149 176.868 174.700 0.031 0.000 1.040 395 T CA 0.798 62.911 62.100 0.022 0.000 1.141 395 T CB -0.058 68.819 68.868 0.016 0.000 0.868 395 T HN 0.149 nan 8.240 nan 0.000 0.444 396 M N 0.705 120.322 119.600 0.029 0.000 2.117 396 M HA -0.087 4.387 4.480 -0.010 0.000 0.262 396 M C 2.441 178.759 176.300 0.029 0.000 1.065 396 M CA 1.516 56.837 55.300 0.036 0.000 1.114 396 M CB -0.390 32.231 32.600 0.034 0.000 1.361 396 M HN 0.120 nan 8.290 nan 0.000 0.408 397 K N 0.816 121.227 120.400 0.018 0.000 2.057 397 K HA -0.161 4.153 4.320 -0.010 0.000 0.207 397 K C 1.897 178.508 176.600 0.018 0.000 1.049 397 K CA 1.424 57.719 56.287 0.014 0.000 0.931 397 K CB 0.094 32.597 32.500 0.005 0.000 0.714 397 K HN 0.201 nan 8.250 nan 0.000 0.440 398 K N 0.182 120.594 120.400 0.021 0.000 2.057 398 K HA -0.121 4.193 4.320 -0.010 0.000 0.206 398 K C 1.652 178.267 176.600 0.026 0.000 1.050 398 K CA 1.577 57.878 56.287 0.023 0.000 0.935 398 K CB -0.029 32.486 32.500 0.025 0.000 0.715 398 K HN 0.220 nan 8.250 nan 0.000 0.439 399 D N 0.176 120.595 120.400 0.032 0.000 2.123 399 D HA -0.104 4.530 4.640 -0.010 0.000 0.200 399 D C 2.024 178.344 176.300 0.032 0.000 0.976 399 D CA 1.489 55.511 54.000 0.036 0.000 0.831 399 D CB -0.125 40.704 40.800 0.049 0.000 0.974 399 D HN 0.172 nan 8.370 nan 0.000 0.469 400 S N -1.117 114.602 115.700 0.032 0.000 2.470 400 S HA 0.187 4.651 4.470 -0.010 0.000 0.225 400 S C 1.959 176.572 174.600 0.023 0.000 1.006 400 S CA 0.972 59.189 58.200 0.029 0.000 0.934 400 S CB 0.267 63.487 63.200 0.032 0.000 0.778 400 S HN 0.320 nan 8.310 nan 0.000 0.517 401 G N 1.929 110.741 108.800 0.020 0.000 2.284 401 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.261 401 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.261 401 G C 0.281 175.189 174.900 0.014 0.000 0.997 401 G CA 0.540 45.649 45.100 0.016 0.000 0.621 401 G HN 0.980 nan 8.290 nan 0.000 0.534 402 I N -1.903 118.677 120.570 0.016 0.000 3.432 402 I HA 0.767 4.931 4.170 -0.010 0.000 0.291 402 I C 0.038 176.161 176.117 0.010 0.000 1.127 402 I CA -0.812 60.496 61.300 0.013 0.000 0.962 402 I CB 0.729 38.738 38.000 0.016 0.000 1.550 402 I HN -0.032 nan 8.210 nan 0.000 0.736 403 D N 1.095 121.499 120.400 0.007 0.000 2.198 403 D HA 0.528 5.162 4.640 -0.010 0.000 0.247 403 D C -0.914 175.387 176.300 0.002 0.000 1.010 403 D CA -0.477 53.525 54.000 0.003 0.000 0.880 403 D CB 1.688 42.488 40.800 0.001 0.000 1.209 403 D HN 0.506 nan 8.370 nan 0.000 0.451 404 I N 4.975 125.543 120.570 -0.003 0.000 2.460 404 I HA 0.225 4.389 4.170 -0.010 0.000 0.277 404 I C -1.487 174.625 176.117 -0.009 0.000 1.057 404 I CA -1.433 59.864 61.300 -0.004 0.000 1.179 404 I CB 1.885 39.882 38.000 -0.006 0.000 1.329 404 I HN 0.253 nan 8.210 nan 0.000 0.478 405 P HA 0.088 nan 4.420 nan 0.000 0.245 405 P C -0.074 177.223 177.300 -0.006 0.000 1.203 405 P CA 0.384 63.479 63.100 -0.008 0.000 0.792 405 P CB 0.993 32.690 31.700 -0.006 0.000 0.997 406 L N 0.186 121.407 121.223 -0.004 0.000 2.464 406 L HA 0.559 4.893 4.340 -0.010 0.000 0.266 406 L C -1.743 175.130 176.870 0.003 0.000 0.965 406 L CA -1.198 53.643 54.840 0.001 0.000 0.833 406 L CB 2.214 44.273 42.059 -0.001 0.000 1.296 406 L HN -0.259 nan 8.230 nan 0.000 0.405 407 L N 4.376 125.606 121.223 0.013 0.000 2.325 407 L HA 0.589 4.923 4.340 -0.010 0.000 0.281 407 L C -0.857 176.035 176.870 0.036 0.000 1.004 407 L CA -0.177 54.673 54.840 0.018 0.000 0.823 407 L CB 1.352 43.422 42.059 0.018 0.000 1.236 407 L HN 0.600 nan 8.230 nan 0.000 0.415 408 K N 4.503 124.919 120.400 0.026 0.000 2.172 408 K HA 0.683 4.997 4.320 -0.010 0.000 0.276 408 K C -0.828 175.808 176.600 0.061 0.000 1.013 408 K CA -0.641 55.668 56.287 0.035 0.000 0.913 408 K CB 1.775 34.276 32.500 0.001 0.000 1.055 408 K HN 0.550 nan 8.250 nan 0.000 0.461 409 V N -0.939 119.036 119.914 0.101 0.000 3.001 409 V HA 0.701 4.815 4.120 -0.010 0.000 0.314 409 V C -1.113 175.072 176.094 0.150 0.000 1.099 409 V CA -0.812 61.584 62.300 0.159 0.000 0.989 409 V CB 1.907 33.900 31.823 0.283 0.000 1.040 409 V HN 0.999 nan 8.190 nan 0.000 0.434 410 D N -0.164 120.345 120.400 0.182 0.000 2.779 410 D HA 0.792 5.426 4.640 -0.010 0.000 0.331 410 D C -0.049 176.370 176.300 0.198 0.000 1.331 410 D CA 0.021 54.113 54.000 0.152 0.000 0.866 410 D CB 1.046 41.904 40.800 0.095 0.000 1.409 410 D HN 2.057 nan 8.370 nan 0.000 0.486 411 G N -2.223 106.671 108.800 0.157 0.000 2.619 411 G HA2 0.387 4.341 3.960 -0.010 0.000 0.686 411 G HA3 0.387 4.341 3.960 -0.010 0.000 0.686 411 G C 0.738 175.730 174.900 0.153 0.000 1.256 411 G CA 0.122 45.325 45.100 0.170 0.000 0.826 411 G HN 1.249 nan 8.290 nan 0.000 0.619 412 G N 0.172 109.057 108.800 0.141 0.000 2.491 412 G HA2 0.186 4.140 3.960 -0.010 0.000 0.218 412 G HA3 0.186 4.140 3.960 -0.010 0.000 0.218 412 G C 2.153 177.104 174.900 0.084 0.000 1.180 412 G CA 2.877 48.041 45.100 0.107 0.000 0.774 412 G HN 2.119 nan 8.290 nan 0.000 0.562 413 A N 0.791 123.671 122.820 0.100 0.000 2.121 413 A HA 0.390 4.704 4.320 -0.010 0.000 0.218 413 A C 2.618 180.150 177.584 -0.085 0.000 1.154 413 A CA 1.768 53.818 52.037 0.021 0.000 0.679 413 A CB -0.453 18.574 19.000 0.044 0.000 0.795 413 A HN 0.823 nan 8.150 nan 0.000 0.458 414 A N -0.174 122.631 122.820 -0.026 0.000 2.172 414 A HA -0.076 4.238 4.320 -0.010 0.000 0.216 414 A C 1.948 179.499 177.584 -0.055 0.000 1.154 414 A CA 1.557 53.540 52.037 -0.090 0.000 0.701 414 A CB -0.404 18.641 19.000 0.075 0.000 0.789 414 A HN 0.554 nan 8.150 nan 0.000 0.465 415 K N 0.249 120.642 120.400 -0.012 0.000 2.283 415 K HA -0.106 4.208 4.320 -0.010 0.000 0.202 415 K C 0.490 177.084 176.600 -0.009 0.000 1.048 415 K CA 0.429 56.724 56.287 0.015 0.000 0.948 415 K CB -0.099 32.417 32.500 0.027 0.000 0.742 415 K HN 0.418 nan 8.250 nan 0.000 0.458 416 N N 2.147 120.807 118.700 -0.067 0.000 2.402 416 N HA -0.048 4.686 4.740 -0.010 0.000 0.259 416 N C -0.288 175.147 175.510 -0.125 0.000 1.167 416 N CA 0.224 53.223 53.050 -0.086 0.000 0.949 416 N CB 0.868 39.283 38.487 -0.120 0.000 1.212 416 N HN 0.095 nan 8.380 nan 0.000 0.493 417 D N 3.634 124.014 120.400 -0.034 0.000 2.149 417 D HA -0.158 4.476 4.640 -0.010 0.000 0.198 417 D C 1.803 178.050 176.300 -0.088 0.000 0.990 417 D CA 0.963 54.971 54.000 0.013 0.000 0.839 417 D CB 0.288 41.198 40.800 0.184 0.000 0.948 417 D HN 0.555 nan 8.370 nan 0.000 0.460 418 L N 0.054 121.239 121.223 -0.064 0.000 2.083 418 L HA -0.161 4.173 4.340 -0.010 0.000 0.209 418 L C 2.404 179.203 176.870 -0.119 0.000 1.083 418 L CA 0.469 55.270 54.840 -0.065 0.000 0.752 418 L CB -0.296 41.726 42.059 -0.062 0.000 0.899 418 L HN 0.084 nan 8.230 nan 0.000 0.433 419 L N -0.787 120.324 121.223 -0.186 0.000 2.056 419 L HA -0.160 4.174 4.340 -0.010 0.000 0.207 419 L C 2.455 179.150 176.870 -0.291 0.000 1.078 419 L CA 1.700 56.409 54.840 -0.218 0.000 0.749 419 L CB -0.361 41.537 42.059 -0.269 0.000 0.901 419 L HN 0.147 nan 8.230 nan 0.000 0.433 420 M N -1.148 118.153 119.600 -0.497 0.000 2.229 420 M HA -0.159 4.315 4.480 -0.010 0.000 0.264 420 M C 2.267 178.166 176.300 -0.668 0.000 1.063 420 M CA 1.360 56.212 55.300 -0.747 0.000 1.114 420 M CB -1.168 30.657 32.600 -1.291 0.000 1.387 420 M HN 0.369 nan 8.290 nan 0.000 0.420 421 Q N 0.040 119.539 119.800 -0.502 0.000 2.079 421 Q HA -0.129 4.205 4.340 -0.010 0.000 0.200 421 Q C 1.876 177.834 176.000 -0.070 0.000 0.974 421 Q CA 1.544 57.268 55.803 -0.131 0.000 0.840 421 Q CB -0.554 28.218 28.738 0.057 0.000 0.898 421 Q HN 0.406 nan 8.270 nan 0.000 0.430 422 F N 0.581 120.407 119.950 -0.207 0.000 2.134 422 F HA -0.170 4.351 4.527 -0.009 0.000 0.299 422 F C 2.205 177.879 175.800 -0.210 0.000 1.097 422 F CA 1.870 59.755 58.000 -0.192 0.000 1.264 422 F CB -0.386 38.477 39.000 -0.229 0.000 1.001 422 F HN 0.198 nan 8.300 nan 0.000 0.479 423 Q N 0.835 120.512 119.800 -0.206 0.000 2.061 423 Q HA -0.147 4.187 4.340 -0.010 0.000 0.204 423 Q C 2.224 178.075 176.000 -0.247 0.000 0.984 423 Q CA 2.310 57.962 55.803 -0.252 0.000 0.846 423 Q CB -0.802 27.830 28.738 -0.176 0.000 0.902 423 Q HN 0.433 nan 8.270 nan 0.000 0.421 424 A N 0.316 123.028 122.820 -0.180 0.000 1.902 424 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 424 A C 1.842 179.338 177.584 -0.147 0.000 1.181 424 A CA 1.727 53.700 52.037 -0.108 0.000 0.623 424 A CB -0.765 18.232 19.000 -0.006 0.000 0.818 424 A HN 0.472 nan 8.150 nan 0.000 0.443 425 D N -0.372 119.910 120.400 -0.196 0.000 2.104 425 D HA -0.139 4.495 4.640 -0.010 0.000 0.194 425 D C 1.731 177.866 176.300 -0.275 0.000 0.994 425 D CA 1.353 55.229 54.000 -0.207 0.000 0.830 425 D CB -0.347 40.325 40.800 -0.213 0.000 0.959 425 D HN 0.398 nan 8.370 nan 0.000 0.452 426 I N 0.372 120.667 120.570 -0.458 0.000 2.439 426 I HA -0.131 4.033 4.170 -0.010 0.000 0.251 426 I C 2.097 178.037 176.117 -0.294 0.000 1.139 426 I CA 0.831 61.883 61.300 -0.413 0.000 1.438 426 I CB 0.035 37.667 38.000 -0.614 0.000 1.085 426 I HN -0.058 nan 8.210 nan 0.000 0.427 427 L N -0.491 120.577 121.223 -0.259 0.000 2.240 427 L HA -0.034 4.300 4.340 -0.010 0.000 0.211 427 L C 0.780 177.565 176.870 -0.141 0.000 1.106 427 L CA 0.944 55.666 54.840 -0.198 0.000 0.793 427 L CB -0.364 41.605 42.059 -0.151 0.000 0.927 427 L HN 0.279 nan 8.230 nan 0.000 0.446 428 D N 0.293 120.620 120.400 -0.122 0.000 2.835 428 D HA -0.192 4.442 4.640 -0.010 0.000 0.230 428 D C -0.360 175.906 176.300 -0.056 0.000 1.130 428 D CA 0.779 54.731 54.000 -0.079 0.000 0.738 428 D CB -0.946 39.812 40.800 -0.070 0.000 1.090 428 D HN 0.476 nan 8.370 nan 0.000 0.433 429 I N -4.171 116.368 120.570 -0.052 0.000 3.095 429 I HA 0.565 4.729 4.170 -0.010 0.000 0.310 429 I C -0.556 175.554 176.117 -0.012 0.000 1.196 429 I CA -1.153 60.129 61.300 -0.030 0.000 0.985 429 I CB 1.915 39.895 38.000 -0.032 0.000 1.250 429 I HN -0.320 nan 8.210 nan 0.000 0.446 430 D N 3.044 123.446 120.400 0.003 0.000 2.389 430 D HA 0.354 4.988 4.640 -0.010 0.000 0.247 430 D C -0.527 175.800 176.300 0.045 0.000 1.128 430 D CA 0.115 54.131 54.000 0.028 0.000 0.884 430 D CB 2.292 43.104 40.800 0.020 0.000 1.194 430 D HN 0.297 nan 8.370 nan 0.000 0.441 431 V N 2.940 122.911 119.914 0.094 0.000 2.350 431 V HA 0.171 4.285 4.120 -0.010 0.000 0.285 431 V C 0.051 176.261 176.094 0.193 0.000 1.014 431 V CA -0.667 61.704 62.300 0.119 0.000 0.831 431 V CB 1.471 33.349 31.823 0.092 0.000 1.000 431 V HN 0.400 nan 8.190 nan 0.000 0.433 432 Q N 4.829 124.707 119.800 0.130 0.000 2.372 432 Q HA 0.456 4.790 4.340 -0.010 0.000 0.259 432 Q C -0.086 175.995 176.000 0.134 0.000 0.993 432 Q CA -0.622 55.252 55.803 0.118 0.000 0.854 432 Q CB 1.127 29.895 28.738 0.049 0.000 1.231 432 Q HN 0.727 nan 8.270 nan 0.000 0.462 433 R N 2.422 123.037 120.500 0.191 0.000 2.390 433 R HA 0.478 4.812 4.340 -0.010 0.000 0.291 433 R C -0.715 175.647 176.300 0.103 0.000 1.070 433 R CA -0.016 56.188 56.100 0.174 0.000 1.014 433 R CB 0.861 31.324 30.300 0.272 0.000 1.007 433 R HN 0.701 nan 8.270 nan 0.000 0.466 434 A N 3.286 126.157 122.820 0.085 0.000 2.445 434 A HA 0.293 4.607 4.320 -0.010 0.000 0.242 434 A C 1.246 178.864 177.584 0.057 0.000 1.075 434 A CA 0.426 52.495 52.037 0.054 0.000 0.777 434 A CB 0.474 19.501 19.000 0.046 0.000 1.013 434 A HN 1.036 nan 8.150 nan 0.000 0.493 435 A N 2.298 125.143 122.820 0.041 0.000 1.917 435 A HA -0.140 4.174 4.320 -0.010 0.000 0.219 435 A C 0.883 178.502 177.584 0.058 0.000 1.182 435 A CA 1.736 53.799 52.037 0.043 0.000 0.633 435 A CB -0.815 18.207 19.000 0.037 0.000 0.819 435 A HN 1.076 nan 8.150 nan 0.000 0.448 436 N N -1.405 117.332 118.700 0.062 0.000 2.399 436 N HA 0.535 5.269 4.740 -0.010 0.000 0.284 436 N C 0.222 175.778 175.510 0.076 0.000 1.025 436 N CA -0.638 52.458 53.050 0.077 0.000 0.885 436 N CB 1.577 40.124 38.487 0.100 0.000 1.339 436 N HN 0.074 nan 8.380 nan 0.000 0.487 437 L N 0.430 121.702 121.223 0.082 0.000 2.129 437 L HA -0.176 4.158 4.340 -0.010 0.000 0.212 437 L C 1.442 178.366 176.870 0.089 0.000 1.087 437 L CA 1.123 56.015 54.840 0.088 0.000 0.757 437 L CB -0.468 41.645 42.059 0.089 0.000 0.896 437 L HN 0.753 nan 8.230 nan 0.000 0.434 438 E N 1.151 121.408 120.200 0.095 0.000 2.346 438 E HA -0.030 4.314 4.350 -0.010 0.000 0.317 438 E C 0.990 177.641 176.600 0.084 0.000 1.404 438 E CA 0.488 56.950 56.400 0.103 0.000 1.534 438 E CB -0.267 29.508 29.700 0.125 0.000 1.309 438 E HN 0.367 nan 8.360 nan 0.000 0.499 439 T N -1.734 112.848 114.554 0.047 0.000 3.055 439 T HA -0.074 4.270 4.350 -0.010 0.000 0.265 439 T C 1.454 176.144 174.700 -0.016 0.000 1.111 439 T CA 1.013 63.106 62.100 -0.012 0.000 1.118 439 T CB -0.169 68.695 68.868 -0.007 0.000 0.909 439 T HN 0.160 nan 8.240 nan 0.000 0.501 440 T N 2.181 116.757 114.554 0.035 0.000 2.674 440 T HA 0.095 4.439 4.350 -0.010 0.000 0.265 440 T C 2.458 177.183 174.700 0.042 0.000 1.039 440 T CA 1.373 63.500 62.100 0.045 0.000 1.150 440 T CB -0.808 68.101 68.868 0.068 0.000 0.864 440 T HN 0.604 nan 8.240 nan 0.000 0.427 441 A N 1.017 123.887 122.820 0.083 0.000 1.930 441 A HA 0.019 4.333 4.320 -0.010 0.000 0.217 441 A C 2.230 179.853 177.584 0.066 0.000 1.175 441 A CA 1.107 53.232 52.037 0.146 0.000 0.627 441 A CB -0.797 18.353 19.000 0.250 0.000 0.815 441 A HN 0.379 nan 8.150 nan 0.000 0.443 442 L N 0.147 121.297 121.223 -0.122 0.000 2.046 442 L HA -0.056 4.278 4.340 -0.010 0.000 0.208 442 L C 2.456 178.895 176.870 -0.718 0.000 1.077 442 L CA 2.181 56.630 54.840 -0.651 0.000 0.747 442 L CB -1.013 40.662 42.059 -0.640 0.000 0.896 442 L HN 0.329 nan 8.230 nan 0.000 0.432 443 G N -1.335 107.278 108.800 -0.312 0.000 2.418 443 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.217 443 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.217 443 G C 1.605 176.514 174.900 0.015 0.000 1.158 443 G CA 0.808 45.883 45.100 -0.042 0.000 0.771 443 G HN 0.608 nan 8.290 nan 0.000 0.545 444 A N 1.135 123.953 122.820 -0.004 0.000 1.898 444 A HA 0.298 4.612 4.320 -0.010 0.000 0.216 444 A C 2.818 180.454 177.584 0.087 0.000 1.181 444 A CA 2.187 54.248 52.037 0.039 0.000 0.620 444 A CB -0.770 18.270 19.000 0.066 0.000 0.819 444 A HN 0.772 nan 8.150 nan 0.000 0.442 445 A N -1.130 121.735 122.820 0.077 0.000 1.902 445 A HA -0.080 4.234 4.320 -0.010 0.000 0.217 445 A C 2.092 179.937 177.584 0.436 0.000 1.181 445 A CA 1.620 53.780 52.037 0.205 0.000 0.623 445 A CB -0.793 18.272 19.000 0.109 0.000 0.818 445 A HN 0.539 nan 8.150 nan 0.000 0.443 446 Y N 0.009 120.431 120.300 0.203 0.000 2.181 446 Y HA -0.125 4.419 4.550 -0.010 0.000 0.288 446 Y C 2.241 178.301 175.900 0.266 0.000 1.146 446 Y CA 0.745 58.979 58.100 0.225 0.000 1.164 446 Y CB -1.096 37.475 38.460 0.185 0.000 0.982 446 Y HN 0.196 nan 8.280 nan 0.000 0.515 447 L N -0.822 120.537 121.223 0.227 0.000 2.046 447 L HA -0.230 4.104 4.340 -0.010 0.000 0.208 447 L C 2.647 179.575 176.870 0.095 0.000 1.077 447 L CA 1.314 56.142 54.840 -0.019 0.000 0.747 447 L CB -0.818 41.116 42.059 -0.209 0.000 0.896 447 L HN 0.168 nan 8.230 nan 0.000 0.432 448 A N 0.059 122.967 122.820 0.147 0.000 1.898 448 A HA -0.076 4.238 4.320 -0.010 0.000 0.216 448 A C 2.407 180.078 177.584 0.145 0.000 1.181 448 A CA 1.509 53.614 52.037 0.113 0.000 0.620 448 A CB -1.233 17.822 19.000 0.093 0.000 0.819 448 A HN 0.432 nan 8.150 nan 0.000 0.442 449 G N -0.006 108.981 108.800 0.311 0.000 2.440 449 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.218 449 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.218 449 G C 1.550 176.676 174.900 0.377 0.000 1.154 449 G CA 1.100 46.422 45.100 0.371 0.000 0.767 449 G HN 0.430 nan 8.290 nan 0.000 0.552 450 L N 0.586 122.043 121.223 0.389 0.000 2.083 450 L HA -0.038 4.296 4.340 -0.010 0.000 0.209 450 L C 3.389 180.336 176.870 0.128 0.000 1.083 450 L CA 0.956 55.946 54.840 0.249 0.000 0.752 450 L CB -0.361 41.815 42.059 0.195 0.000 0.899 450 L HN 0.311 nan 8.230 nan 0.000 0.433 451 A N -0.086 122.783 122.820 0.082 0.000 1.969 451 A HA -0.121 4.193 4.320 -0.010 0.000 0.218 451 A C 2.015 179.603 177.584 0.007 0.000 1.169 451 A CA 1.750 53.793 52.037 0.009 0.000 0.635 451 A CB -0.599 18.368 19.000 -0.054 0.000 0.810 451 A HN 0.349 nan 8.150 nan 0.000 0.445 452 V N -4.254 115.679 119.914 0.031 0.000 3.542 452 V HA 0.552 4.666 4.120 -0.010 0.000 0.296 452 V C 1.267 177.387 176.094 0.044 0.000 1.364 452 V CA 0.625 62.936 62.300 0.019 0.000 1.118 452 V CB -0.746 31.075 31.823 -0.002 0.000 0.972 452 V HN 1.429 nan 8.190 nan 0.000 0.430 453 G N 0.128 108.969 108.800 0.069 0.000 2.162 453 G HA2 -0.387 3.567 3.960 -0.010 0.000 0.260 453 G HA3 -0.387 3.567 3.960 -0.010 0.000 0.260 453 G C 0.406 175.335 174.900 0.049 0.000 0.976 453 G CA 0.570 45.705 45.100 0.059 0.000 0.655 453 G HN 0.615 nan 8.290 nan 0.000 0.533 454 F N 0.205 120.064 119.950 -0.152 0.000 2.161 454 F HA 0.235 4.756 4.527 -0.010 0.000 0.300 454 F C 1.031 176.555 175.800 -0.460 0.000 1.089 454 F CA 1.268 59.037 58.000 -0.385 0.000 1.282 454 F CB 0.125 38.761 39.000 -0.607 0.000 1.010 454 F HN 0.256 nan 8.300 nan 0.000 0.485 455 W N 0.759 122.115 121.300 0.094 0.000 2.785 455 W HA 0.276 4.929 4.660 -0.010 0.000 0.333 455 W C 0.816 177.327 176.519 -0.013 0.000 1.062 455 W CA -1.028 56.305 57.345 -0.020 0.000 1.233 455 W CB 1.350 30.821 29.460 0.019 0.000 1.413 455 W HN -0.332 nan 8.180 nan 0.000 0.489 456 K N 1.101 121.597 120.400 0.160 0.000 2.103 456 K HA -0.052 4.262 4.320 -0.010 0.000 0.204 456 K C 0.335 176.969 176.600 0.057 0.000 1.052 456 K CA 1.216 57.549 56.287 0.077 0.000 0.945 456 K CB 0.077 32.597 32.500 0.033 0.000 0.722 456 K HN 0.605 nan 8.250 nan 0.000 0.443 457 D N -2.757 117.667 120.400 0.039 0.000 2.692 457 D HA 0.074 4.708 4.640 -0.010 0.000 0.290 457 D C 0.766 177.009 176.300 -0.095 0.000 1.281 457 D CA -0.665 53.323 54.000 -0.020 0.000 0.804 457 D CB 0.192 40.973 40.800 -0.031 0.000 1.331 457 D HN -0.178 nan 8.370 nan 0.000 0.432 458 L N -0.118 121.000 121.223 -0.175 0.000 2.127 458 L HA -0.137 4.197 4.340 -0.010 0.000 0.211 458 L C 1.304 178.038 176.870 -0.226 0.000 1.089 458 L CA 1.534 56.181 54.840 -0.322 0.000 0.757 458 L CB -0.450 41.306 42.059 -0.505 0.000 0.899 458 L HN 0.437 nan 8.230 nan 0.000 0.434 459 D N -0.195 120.119 120.400 -0.144 0.000 2.144 459 D HA -0.207 4.427 4.640 -0.010 0.000 0.199 459 D C 2.052 178.286 176.300 -0.110 0.000 0.984 459 D CA 1.072 55.011 54.000 -0.101 0.000 0.834 459 D CB 0.046 40.806 40.800 -0.066 0.000 0.955 459 D HN 0.409 nan 8.370 nan 0.000 0.465 460 E N 0.275 120.409 120.200 -0.109 0.000 2.106 460 E HA -0.111 4.233 4.350 -0.010 0.000 0.192 460 E C 2.364 178.823 176.600 -0.235 0.000 0.984 460 E CA 0.314 56.651 56.400 -0.105 0.000 0.806 460 E CB 0.041 29.730 29.700 -0.019 0.000 0.750 460 E HN 0.213 nan 8.360 nan 0.000 0.458 461 L N 0.804 121.808 121.223 -0.365 0.000 1.989 461 L HA -0.237 4.097 4.340 -0.010 0.000 0.211 461 L C 2.560 179.197 176.870 -0.388 0.000 1.071 461 L CA 1.444 55.924 54.840 -0.601 0.000 0.749 461 L CB -0.516 41.102 42.059 -0.735 0.000 0.890 461 L HN 0.060 nan 8.230 nan 0.000 0.431 462 K N 0.155 120.427 120.400 -0.214 0.000 2.211 462 K HA -0.158 4.156 4.320 -0.010 0.000 0.204 462 K C 2.163 178.691 176.600 -0.120 0.000 1.047 462 K CA 1.710 57.920 56.287 -0.127 0.000 0.935 462 K CB -0.316 32.150 32.500 -0.056 0.000 0.728 462 K HN 0.454 nan 8.250 nan 0.000 0.452 463 S N 0.366 115.992 115.700 -0.124 0.000 2.515 463 S HA -0.028 4.436 4.470 -0.010 0.000 0.231 463 S C 1.764 176.315 174.600 -0.081 0.000 0.987 463 S CA 0.646 58.795 58.200 -0.085 0.000 0.936 463 S CB -0.133 63.027 63.200 -0.067 0.000 0.766 463 S HN 0.225 nan 8.310 nan 0.000 0.528 464 M N 1.265 120.789 119.600 -0.126 0.000 2.509 464 M HA 0.343 4.817 4.480 -0.010 0.000 0.250 464 M C 1.033 177.300 176.300 -0.055 0.000 1.132 464 M CA 0.028 55.276 55.300 -0.087 0.000 1.080 464 M CB -0.215 32.301 32.600 -0.140 0.000 1.408 464 M HN 0.380 nan 8.290 nan 0.000 0.484 465 A N 2.079 124.854 122.820 -0.075 0.000 2.587 465 A HA -0.013 4.301 4.320 -0.010 0.000 0.235 465 A C 0.042 177.610 177.584 -0.026 0.000 1.044 465 A CA 0.781 52.786 52.037 -0.053 0.000 0.754 465 A CB -0.043 18.916 19.000 -0.069 0.000 0.968 465 A HN 0.448 nan 8.150 nan 0.000 0.509 466 E N 0.663 120.855 120.200 -0.013 0.000 2.256 466 E HA 0.360 4.704 4.350 -0.010 0.000 0.267 466 E C -1.025 175.570 176.600 -0.008 0.000 0.892 466 E CA -0.671 55.727 56.400 -0.002 0.000 0.775 466 E CB 1.446 31.155 29.700 0.015 0.000 1.207 466 E HN 0.699 nan 8.360 nan 0.000 0.420 467 E N 0.670 120.864 120.200 -0.010 0.000 2.194 467 E HA 0.361 4.705 4.350 -0.010 0.000 0.284 467 E C -0.506 176.088 176.600 -0.010 0.000 1.035 467 E CA -0.079 56.313 56.400 -0.014 0.000 0.836 467 E CB 1.250 30.937 29.700 -0.021 0.000 1.070 467 E HN 0.543 nan 8.360 nan 0.000 0.401 468 G N 2.717 111.514 108.800 -0.006 0.000 2.491 468 G HA2 0.256 4.210 3.960 -0.010 0.000 0.327 468 G HA3 0.256 4.210 3.960 -0.010 0.000 0.327 468 G C -0.666 174.219 174.900 -0.025 0.000 1.189 468 G CA -0.740 44.361 45.100 0.002 0.000 0.956 468 G HN 0.518 nan 8.290 nan 0.000 0.491 469 Q N -0.489 119.286 119.800 -0.043 0.000 2.308 469 Q HA 0.149 4.483 4.340 -0.010 0.000 0.313 469 Q C -0.059 175.817 176.000 -0.208 0.000 1.075 469 Q CA 0.442 56.143 55.803 -0.171 0.000 0.995 469 Q CB 0.408 29.014 28.738 -0.220 0.000 1.107 469 Q HN 0.426 nan 8.270 nan 0.000 0.380 470 M N 5.389 124.823 119.600 -0.277 0.000 2.180 470 M HA 0.478 4.952 4.480 -0.010 0.000 0.350 470 M C -1.862 174.235 176.300 -0.338 0.000 1.125 470 M CA -0.091 55.101 55.300 -0.179 0.000 1.031 470 M CB 0.679 33.219 32.600 -0.099 0.000 1.623 470 M HN 0.555 nan 8.290 nan 0.000 0.451 471 F N 2.860 122.801 119.950 -0.016 0.000 2.388 471 F HA 0.500 5.022 4.527 -0.010 0.000 0.358 471 F C 0.488 176.273 175.800 -0.025 0.000 1.122 471 F CA -0.465 57.523 58.000 -0.021 0.000 1.056 471 F CB 1.736 40.721 39.000 -0.025 0.000 1.155 471 F HN 0.527 nan 8.300 nan 0.000 0.461 472 T N 4.712 119.330 114.554 0.106 0.000 2.859 472 T HA 0.512 4.856 4.350 -0.010 0.000 0.281 472 T C -2.698 172.031 174.700 0.048 0.000 1.005 472 T CA -2.550 59.582 62.100 0.053 0.000 1.025 472 T CB 1.133 70.009 68.868 0.013 0.000 0.977 472 T HN 0.158 nan 8.240 nan 0.000 0.458 473 P HA 0.189 nan 4.420 nan 0.000 0.266 473 P C -0.315 176.986 177.300 0.002 0.000 1.195 473 P CA 0.186 63.283 63.100 -0.005 0.000 0.768 473 P CB 0.179 31.864 31.700 -0.024 0.000 0.838 474 E N 1.178 121.378 120.200 -0.000 0.000 3.083 474 E HA 0.230 4.574 4.350 -0.010 0.000 0.168 474 E C -0.572 176.031 176.600 0.005 0.000 0.934 474 E CA -0.289 56.116 56.400 0.007 0.000 1.361 474 E CB 0.076 29.788 29.700 0.020 0.000 1.032 474 E HN 0.296 nan 8.360 nan 0.000 0.447 475 M N 2.089 121.685 119.600 -0.007 0.000 2.321 475 M HA 0.494 4.968 4.480 -0.010 0.000 0.315 475 M C -2.762 173.536 176.300 -0.002 0.000 1.052 475 M CA -1.864 53.434 55.300 -0.003 0.000 0.936 475 M CB 1.865 34.452 32.600 -0.023 0.000 1.639 475 M HN -0.179 nan 8.290 nan 0.000 0.433 476 P HA 0.132 nan 4.420 nan 0.000 0.268 476 P C -0.214 177.095 177.300 0.014 0.000 1.208 476 P CA 0.040 63.148 63.100 0.013 0.000 0.777 476 P CB 0.652 32.364 31.700 0.020 0.000 0.875 477 A N 2.036 124.864 122.820 0.012 0.000 1.940 477 A HA -0.237 4.077 4.320 -0.010 0.000 0.219 477 A C 2.091 179.694 177.584 0.032 0.000 1.176 477 A CA 1.743 53.790 52.037 0.016 0.000 0.631 477 A CB -1.029 17.979 19.000 0.014 0.000 0.814 477 A HN 0.714 nan 8.150 nan 0.000 0.446 478 E N -0.309 119.911 120.200 0.034 0.000 2.077 478 E HA -0.248 4.096 4.350 -0.010 0.000 0.193 478 E C 2.041 178.676 176.600 0.059 0.000 0.989 478 E CA 1.454 57.880 56.400 0.043 0.000 0.800 478 E CB -0.178 29.545 29.700 0.037 0.000 0.746 478 E HN 0.775 nan 8.360 nan 0.000 0.452 479 E N 0.479 120.713 120.200 0.058 0.000 2.028 479 E HA -0.221 4.123 4.350 -0.010 0.000 0.191 479 E C 2.384 179.045 176.600 0.101 0.000 0.988 479 E CA 1.428 57.874 56.400 0.078 0.000 0.799 479 E CB -0.111 29.630 29.700 0.069 0.000 0.755 479 E HN 0.268 nan 8.360 nan 0.000 0.447 480 R N 0.336 120.879 120.500 0.070 0.000 2.120 480 R HA -0.124 4.210 4.340 -0.010 0.000 0.234 480 R C 1.506 177.888 176.300 0.135 0.000 1.123 480 R CA 1.790 57.934 56.100 0.072 0.000 0.975 480 R CB -0.284 30.008 30.300 -0.014 0.000 0.866 480 R HN 0.071 nan 8.270 nan 0.000 0.446 481 D N 0.658 121.126 120.400 0.114 0.000 2.117 481 D HA -0.086 4.548 4.640 -0.010 0.000 0.198 481 D C 1.429 177.824 176.300 0.158 0.000 0.982 481 D CA 0.944 55.029 54.000 0.141 0.000 0.828 481 D CB -0.238 40.618 40.800 0.093 0.000 0.967 481 D HN 0.254 nan 8.370 nan 0.000 0.464 482 N N 0.118 118.900 118.700 0.136 0.000 2.142 482 N HA -0.039 4.695 4.740 -0.010 0.000 0.186 482 N C 2.008 177.634 175.510 0.194 0.000 1.023 482 N CA 0.354 53.484 53.050 0.133 0.000 0.852 482 N CB -0.170 38.385 38.487 0.115 0.000 0.998 482 N HN 0.226 nan 8.380 nan 0.000 0.424 483 L N -0.351 121.031 121.223 0.265 0.000 2.017 483 L HA -0.205 4.129 4.340 -0.010 0.000 0.208 483 L C 2.332 179.427 176.870 0.374 0.000 1.073 483 L CA 1.248 56.335 54.840 0.412 0.000 0.745 483 L CB -0.541 41.820 42.059 0.503 0.000 0.894 483 L HN 0.144 nan 8.230 nan 0.000 0.432 484 Y N 0.925 121.345 120.300 0.199 0.000 2.293 484 Y HA -0.262 4.282 4.550 -0.010 0.000 0.291 484 Y C 2.529 178.442 175.900 0.022 0.000 1.137 484 Y CA 1.725 59.888 58.100 0.105 0.000 1.202 484 Y CB -0.111 38.431 38.460 0.137 0.000 0.990 484 Y HN 0.191 nan 8.280 nan 0.000 0.537 485 E N -0.251 119.930 120.200 -0.032 0.000 2.077 485 E HA -0.087 4.257 4.350 -0.010 0.000 0.193 485 E C 2.470 178.903 176.600 -0.279 0.000 0.989 485 E CA 1.596 57.898 56.400 -0.163 0.000 0.800 485 E CB -0.958 28.716 29.700 -0.043 0.000 0.746 485 E HN 0.468 nan 8.360 nan 0.000 0.452 486 G N 0.714 109.382 108.800 -0.221 0.000 2.418 486 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.217 486 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.217 486 G C 1.468 175.689 174.900 -1.133 0.000 1.158 486 G CA 0.778 45.595 45.100 -0.472 0.000 0.771 486 G HN 0.474 nan 8.290 nan 0.000 0.545 487 W N 1.674 122.229 121.300 -1.241 0.000 2.355 487 W HA -0.063 4.591 4.660 -0.011 0.000 0.309 487 W C 2.180 178.242 176.519 -0.762 0.000 1.206 487 W CA 1.517 58.172 57.345 -1.149 0.000 1.284 487 W CB -0.153 28.657 29.460 -1.083 0.000 1.145 487 W HN 0.203 nan 8.180 nan 0.000 0.502 488 K N 0.296 120.256 120.400 -0.733 0.000 2.063 488 K HA -0.241 4.073 4.320 -0.010 0.000 0.208 488 K C 2.182 178.407 176.600 -0.626 0.000 1.048 488 K CA 2.130 58.024 56.287 -0.655 0.000 0.928 488 K CB -0.478 31.725 32.500 -0.495 0.000 0.713 488 K HN 0.300 nan 8.250 nan 0.000 0.442 489 Q N -0.198 119.250 119.800 -0.586 0.000 2.230 489 Q HA -0.054 4.280 4.340 -0.010 0.000 0.202 489 Q C 2.101 177.679 176.000 -0.703 0.000 0.963 489 Q CA 1.031 56.518 55.803 -0.527 0.000 0.866 489 Q CB -0.001 28.492 28.738 -0.410 0.000 0.931 489 Q HN 0.332 nan 8.270 nan 0.000 0.452 490 A N 0.365 122.651 122.820 -0.889 0.000 1.897 490 A HA -0.101 4.213 4.320 -0.010 0.000 0.215 490 A C 2.295 179.324 177.584 -0.925 0.000 1.181 490 A CA 1.042 52.452 52.037 -1.044 0.000 0.620 490 A CB -0.531 17.988 19.000 -0.800 0.000 0.821 490 A HN 0.188 nan 8.150 nan 0.000 0.443 491 V N 0.008 119.331 119.914 -0.986 0.000 2.343 491 V HA -0.230 3.884 4.120 -0.010 0.000 0.247 491 V C 3.044 178.769 176.094 -0.614 0.000 1.051 491 V CA 1.829 63.599 62.300 -0.883 0.000 1.036 491 V CB -1.239 29.907 31.823 -1.128 0.000 0.654 491 V HN 0.601 nan 8.190 nan 0.000 0.451 492 A N 0.161 122.653 122.820 -0.546 0.000 1.908 492 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 492 A C 2.426 179.824 177.584 -0.309 0.000 1.181 492 A CA 2.190 54.008 52.037 -0.365 0.000 0.627 492 A CB -0.798 18.015 19.000 -0.311 0.000 0.818 492 A HN 0.573 nan 8.150 nan 0.000 0.445 493 A N -1.162 121.403 122.820 -0.424 0.000 1.930 493 A HA -0.054 4.260 4.320 -0.010 0.000 0.217 493 A C 2.275 179.811 177.584 -0.081 0.000 1.175 493 A CA 2.194 54.036 52.037 -0.325 0.000 0.627 493 A CB -1.206 17.392 19.000 -0.671 0.000 0.815 493 A HN 0.434 nan 8.150 nan 0.000 0.443 494 T N 0.247 114.744 114.554 -0.095 0.000 2.746 494 T HA -0.175 4.169 4.350 -0.010 0.000 0.267 494 T C 1.920 176.645 174.700 0.041 0.000 1.039 494 T CA 1.703 63.861 62.100 0.096 0.000 1.142 494 T CB -0.268 68.587 68.868 -0.021 0.000 0.866 494 T HN 0.622 nan 8.240 nan 0.000 0.444 495 Q N 0.538 120.287 119.800 -0.084 0.000 2.364 495 Q HA -0.059 4.275 4.340 -0.010 0.000 0.207 495 Q C 2.540 178.540 176.000 -0.000 0.000 0.970 495 Q CA 1.375 57.143 55.803 -0.059 0.000 0.888 495 Q CB -0.239 28.423 28.738 -0.126 0.000 0.951 495 Q HN 0.700 nan 8.270 nan 0.000 0.469 496 T N -2.406 112.163 114.554 0.024 0.000 3.043 496 T HA -0.044 4.300 4.350 -0.010 0.000 0.263 496 T C 0.406 175.176 174.700 0.117 0.000 1.094 496 T CA -0.157 61.972 62.100 0.048 0.000 1.127 496 T CB -0.113 68.775 68.868 0.034 0.000 0.905 496 T HN 0.100 nan 8.240 nan 0.000 0.490 497 F N 2.956 122.925 119.950 0.032 0.000 2.423 497 F HA 0.468 4.989 4.527 -0.010 0.000 0.356 497 F C 0.366 176.211 175.800 0.074 0.000 1.170 497 F CA -1.147 56.890 58.000 0.063 0.000 1.163 497 F CB 0.383 39.426 39.000 0.070 0.000 1.318 497 F HN -0.172 nan 8.300 nan 0.000 0.569 498 K N 7.223 127.408 120.400 -0.358 0.000 2.934 498 K HA 0.066 4.380 4.320 -0.010 0.000 0.210 498 K C -0.512 175.892 176.600 -0.327 0.000 1.122 498 K CA -0.464 55.654 56.287 -0.282 0.000 1.033 498 K CB -0.110 32.322 32.500 -0.113 0.000 0.779 498 K HN 0.504 nan 8.250 nan 0.000 0.459 499 F N 2.757 122.229 119.950 -0.797 0.000 2.612 499 F HA -0.049 4.472 4.527 -0.011 0.000 0.389 499 F C -0.104 175.541 175.800 -0.257 0.000 1.055 499 F CA 0.430 58.130 58.000 -0.500 0.000 1.232 499 F CB 0.358 39.017 39.000 -0.567 0.000 1.044 499 F HN -0.101 nan 8.300 nan 0.000 0.560 500 K N 6.436 126.352 120.400 -0.807 0.000 2.535 500 K HA 0.593 4.907 4.320 -0.010 0.000 0.253 500 K C -0.508 175.557 176.600 -0.892 0.000 0.953 500 K CA -0.871 54.992 56.287 -0.706 0.000 0.863 500 K CB 1.518 33.825 32.500 -0.322 0.000 1.111 500 K HN 0.715 nan 8.250 nan 0.000 0.431 501 A N 2.505 124.753 122.820 -0.953 0.000 2.546 501 A HA 0.366 4.680 4.320 -0.010 0.000 0.243 501 A C 0.442 177.892 177.584 -0.222 0.000 1.063 501 A CA 0.158 51.883 52.037 -0.519 0.000 0.757 501 A CB -0.010 18.833 19.000 -0.262 0.000 0.991 501 A HN 0.763 nan 8.150 nan 0.000 0.503 502 K N 0.000 120.340 120.400 -0.100 0.000 2.780 502 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 502 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 502 K CB 0.000 nan 32.500 nan 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543