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 1jfr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPYERGPAPT NASIEASRGP YATSQTSVSS LVASGFGGGT IYYPTSTADG DATA SEQUENCE TFGAVVISPG FTAYQSSIAW LGPRLASQGF VVFTIDTNTT LDQPDSRGRQ DATA SEQUENCE LLSALDYLTQ RSSVRTRVDA TRLGVMGHSM GGGGSLEAAK SRTSLKAAIP DATA SEQUENCE LTGWNTDKTW PELRTPTLVV GADGDTVAPV ATHSKPFYES LPGSLDKAYL DATA SEQUENCE ELRGASHFTP NTSDTTIAKY SISWLKRFID SDTRYEQFLc PIPRPSLTIA DATA SEQUENCE EYRGTcPHTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.402 175.510 -0.181 0.000 1.280 3 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 3 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 4 P HA 0.001 nan 4.420 nan 0.000 0.226 4 P C 0.325 177.474 177.300 -0.251 0.000 1.153 4 P CA 0.953 63.846 63.100 -0.346 0.000 0.777 4 P CB 0.098 31.512 31.700 -0.476 0.000 0.794 5 Y N 0.247 120.529 120.300 -0.029 0.000 2.466 5 Y HA 0.230 4.774 4.550 -0.009 0.000 0.272 5 Y C 1.052 176.936 175.900 -0.027 0.000 1.169 5 Y CA -1.135 56.940 58.100 -0.042 0.000 1.285 5 Y CB -0.830 37.618 38.460 -0.021 0.000 1.078 5 Y HN 0.025 nan 8.280 nan 0.000 0.523 6 E N 2.098 122.358 120.200 0.100 0.000 2.415 6 E HA 0.109 4.454 4.350 -0.008 0.000 0.263 6 E C -0.040 176.619 176.600 0.099 0.000 0.995 6 E CA 0.139 56.600 56.400 0.102 0.000 0.915 6 E CB 0.500 30.249 29.700 0.081 0.000 0.951 6 E HN 0.021 nan 8.360 nan 0.000 0.449 7 R N 1.450 122.030 120.500 0.134 0.000 2.628 7 R HA 0.570 4.905 4.340 -0.008 0.000 0.288 7 R C 0.005 176.469 176.300 0.274 0.000 0.980 7 R CA -0.391 55.834 56.100 0.209 0.000 0.891 7 R CB 1.748 32.172 30.300 0.207 0.000 1.188 7 R HN 0.821 nan 8.270 nan 0.000 0.450 8 G N 3.089 112.057 108.800 0.280 0.000 2.781 8 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.683 8 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.683 8 G C -2.538 172.433 174.900 0.119 0.000 1.390 8 G CA -1.037 44.166 45.100 0.172 0.000 0.850 8 G HN 0.431 nan 8.290 nan 0.000 0.557 9 P HA 0.553 nan 4.420 nan 0.000 0.274 9 P C 0.413 177.751 177.300 0.063 0.000 1.256 9 P CA 0.324 63.453 63.100 0.049 0.000 0.795 9 P CB 0.321 32.031 31.700 0.016 0.000 1.038 10 A N 2.295 125.133 122.820 0.030 0.000 2.565 10 A HA 0.295 4.610 4.320 -0.008 0.000 0.237 10 A C -1.709 175.870 177.584 -0.009 0.000 1.053 10 A CA -0.518 51.519 52.037 -0.000 0.000 0.755 10 A CB -1.460 17.532 19.000 -0.014 0.000 0.980 10 A HN 0.449 nan 8.150 nan 0.000 0.506 11 P HA 0.461 nan 4.420 nan 0.000 0.279 11 P C -0.247 177.100 177.300 0.077 0.000 1.252 11 P CA -0.087 62.982 63.100 -0.052 0.000 0.811 11 P CB 1.387 32.873 31.700 -0.358 0.000 1.035 12 T N -3.062 111.536 114.554 0.073 0.000 2.864 12 T HA 0.257 4.602 4.350 -0.008 0.000 0.289 12 T C 1.051 175.747 174.700 -0.006 0.000 1.082 12 T CA -0.794 61.381 62.100 0.126 0.000 1.009 12 T CB 1.024 69.926 68.868 0.056 0.000 1.234 12 T HN 0.415 nan 8.240 nan 0.000 0.526 13 N N 0.061 118.792 118.700 0.053 0.000 2.205 13 N HA -0.181 4.554 4.740 -0.008 0.000 0.186 13 N C 1.983 177.424 175.510 -0.115 0.000 1.015 13 N CA 1.390 54.381 53.050 -0.099 0.000 0.862 13 N CB -0.347 38.159 38.487 0.032 0.000 0.986 13 N HN 0.739 nan 8.380 nan 0.000 0.429 14 A N 0.662 123.453 122.820 -0.048 0.000 1.930 14 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 14 A C 2.376 179.932 177.584 -0.046 0.000 1.175 14 A CA 1.976 53.989 52.037 -0.039 0.000 0.627 14 A CB -0.800 18.192 19.000 -0.014 0.000 0.815 14 A HN 0.580 nan 8.150 nan 0.000 0.443 15 S N 0.585 116.257 115.700 -0.046 0.000 2.423 15 S HA -0.112 4.353 4.470 -0.008 0.000 0.231 15 S C 1.778 176.359 174.600 -0.032 0.000 1.014 15 S CA 1.196 59.383 58.200 -0.021 0.000 0.965 15 S CB -0.841 62.364 63.200 0.009 0.000 0.785 15 S HN 0.831 nan 8.310 nan 0.000 0.495 16 I N -1.454 119.044 120.570 -0.120 0.000 3.419 16 I HA 0.252 4.417 4.170 -0.008 0.000 0.286 16 I C 1.822 177.875 176.117 -0.107 0.000 1.268 16 I CA 0.609 61.833 61.300 -0.128 0.000 1.414 16 I CB -0.290 37.522 38.000 -0.313 0.000 1.074 16 I HN 0.144 nan 8.210 nan 0.000 0.457 17 E N 2.194 122.336 120.200 -0.097 0.000 2.400 17 E HA 0.262 4.607 4.350 -0.008 0.000 0.195 17 E C 1.149 177.738 176.600 -0.017 0.000 1.012 17 E CA 0.062 56.427 56.400 -0.058 0.000 0.875 17 E CB 0.335 29.999 29.700 -0.060 0.000 0.859 17 E HN 0.579 nan 8.360 nan 0.000 0.498 18 A N 1.515 124.329 122.820 -0.011 0.000 2.520 18 A HA 0.022 4.337 4.320 -0.008 0.000 0.235 18 A C 1.452 179.051 177.584 0.026 0.000 1.065 18 A CA 0.441 52.482 52.037 0.006 0.000 0.764 18 A CB 0.354 19.359 19.000 0.008 0.000 1.002 18 A HN 0.229 nan 8.150 nan 0.000 0.502 19 S N 1.050 116.766 115.700 0.027 0.000 2.461 19 S HA 0.072 4.537 4.470 -0.008 0.000 0.228 19 S C 0.697 175.326 174.600 0.048 0.000 1.005 19 S CA 0.706 58.934 58.200 0.046 0.000 0.942 19 S CB -0.031 63.190 63.200 0.035 0.000 0.776 19 S HN 0.627 nan 8.310 nan 0.000 0.514 20 R N 1.032 121.553 120.500 0.035 0.000 2.483 20 R HA 0.666 5.001 4.340 -0.008 0.000 0.303 20 R C 0.525 176.846 176.300 0.035 0.000 0.987 20 R CA 0.170 56.290 56.100 0.033 0.000 0.881 20 R CB 1.467 31.782 30.300 0.024 0.000 1.177 20 R HN 0.296 nan 8.270 nan 0.000 0.451 21 G N 2.423 111.254 108.800 0.051 0.000 2.516 21 G HA2 0.152 4.107 3.960 -0.008 0.000 0.276 21 G HA3 0.152 4.107 3.960 -0.008 0.000 0.276 21 G C -1.430 173.494 174.900 0.040 0.000 1.390 21 G CA -0.786 44.352 45.100 0.063 0.000 1.050 21 G HN 0.418 nan 8.290 nan 0.000 0.519 22 P HA -0.011 nan 4.420 nan 0.000 0.222 22 P C -0.193 177.001 177.300 -0.178 0.000 1.153 22 P CA 0.789 63.831 63.100 -0.097 0.000 0.798 22 P CB 0.087 31.686 31.700 -0.169 0.000 0.796 23 Y N 0.798 121.088 120.300 -0.017 0.000 2.336 23 Y HA 0.398 4.945 4.550 -0.006 0.000 0.335 23 Y C 1.235 177.109 175.900 -0.044 0.000 1.046 23 Y CA -0.968 57.110 58.100 -0.035 0.000 1.198 23 Y CB 0.241 38.641 38.460 -0.100 0.000 1.182 23 Y HN -0.045 nan 8.280 nan 0.000 0.502 24 A N 2.903 125.771 122.820 0.079 0.000 2.483 24 A HA 0.448 4.763 4.320 -0.008 0.000 0.238 24 A C 0.403 177.997 177.584 0.018 0.000 1.070 24 A CA 0.118 52.177 52.037 0.037 0.000 0.770 24 A CB -0.154 18.859 19.000 0.021 0.000 1.008 24 A HN 0.754 nan 8.150 nan 0.000 0.497 25 T N -0.627 113.907 114.554 -0.033 0.000 2.930 25 T HA 0.797 5.142 4.350 -0.008 0.000 0.290 25 T C -0.095 174.482 174.700 -0.204 0.000 1.052 25 T CA -0.485 61.543 62.100 -0.119 0.000 1.017 25 T CB 1.615 70.447 68.868 -0.060 0.000 1.137 25 T HN 0.634 nan 8.240 nan 0.000 0.511 26 S N 0.504 115.923 115.700 -0.470 0.000 2.709 26 S HA 0.768 5.233 4.470 -0.008 0.000 0.302 26 S C -1.197 173.048 174.600 -0.592 0.000 1.127 26 S CA -1.060 56.812 58.200 -0.546 0.000 0.905 26 S CB 1.752 64.538 63.200 -0.691 0.000 1.151 26 S HN 1.044 nan 8.310 nan 0.000 0.510 27 Q N -0.594 119.010 119.800 -0.327 0.000 2.418 27 Q HA 0.772 5.107 4.340 -0.008 0.000 0.282 27 Q C -1.805 174.184 176.000 -0.018 0.000 1.044 27 Q CA -0.963 54.712 55.803 -0.213 0.000 0.813 27 Q CB 1.737 30.264 28.738 -0.352 0.000 1.428 27 Q HN 0.567 nan 8.270 nan 0.000 0.402 28 T N 0.115 114.678 114.554 0.016 0.000 2.903 28 T HA 0.592 4.937 4.350 -0.008 0.000 0.299 28 T C -0.593 174.094 174.700 -0.022 0.000 1.093 28 T CA -0.850 61.267 62.100 0.029 0.000 1.002 28 T CB 1.802 70.700 68.868 0.049 0.000 1.127 28 T HN 0.514 nan 8.240 nan 0.000 0.488 29 S N 0.825 116.527 115.700 0.004 0.000 2.565 29 S HA 0.674 5.139 4.470 -0.008 0.000 0.290 29 S C -0.437 174.198 174.600 0.059 0.000 1.150 29 S CA -0.732 57.486 58.200 0.030 0.000 1.058 29 S CB 1.175 64.388 63.200 0.022 0.000 1.032 29 S HN 0.572 nan 8.310 nan 0.000 0.510 30 V N 3.180 123.157 119.914 0.106 0.000 2.376 30 V HA 0.379 4.494 4.120 -0.008 0.000 0.287 30 V C 0.360 176.460 176.094 0.010 0.000 1.015 30 V CA -0.765 61.586 62.300 0.084 0.000 0.834 30 V CB 1.284 33.215 31.823 0.179 0.000 1.001 30 V HN 0.999 nan 8.190 nan 0.000 0.428 31 S N 3.369 119.048 115.700 -0.035 0.000 2.593 31 S HA 0.121 4.586 4.470 -0.008 0.000 0.269 31 S C 1.497 176.011 174.600 -0.144 0.000 1.334 31 S CA 0.190 58.353 58.200 -0.062 0.000 1.015 31 S CB 1.321 64.494 63.200 -0.044 0.000 0.912 31 S HN 1.057 nan 8.310 nan 0.000 0.541 32 S N 2.285 117.904 115.700 -0.135 0.000 2.474 32 S HA -0.055 4.410 4.470 -0.008 0.000 0.235 32 S C 1.664 176.153 174.600 -0.185 0.000 0.997 32 S CA 0.682 58.764 58.200 -0.196 0.000 0.949 32 S CB -0.905 62.219 63.200 -0.126 0.000 0.766 32 S HN 0.694 nan 8.310 nan 0.000 0.517 33 L N 0.504 121.651 121.223 -0.125 0.000 2.093 33 L HA 0.026 4.362 4.340 -0.008 0.000 0.208 33 L C 2.635 179.438 176.870 -0.112 0.000 1.085 33 L CA 0.833 55.614 54.840 -0.097 0.000 0.755 33 L CB -0.490 41.534 42.059 -0.059 0.000 0.904 33 L HN 0.265 nan 8.230 nan 0.000 0.435 34 V N -0.113 119.721 119.914 -0.134 0.000 2.649 34 V HA 0.101 4.216 4.120 -0.008 0.000 0.248 34 V C 1.368 177.318 176.094 -0.239 0.000 1.054 34 V CA 0.527 62.756 62.300 -0.118 0.000 1.073 34 V CB -0.127 31.659 31.823 -0.061 0.000 0.699 34 V HN 0.331 nan 8.190 nan 0.000 0.463 35 A N 1.168 123.710 122.820 -0.464 0.000 2.491 35 A HA 0.388 4.703 4.320 -0.008 0.000 0.261 35 A C 0.591 177.867 177.584 -0.513 0.000 1.101 35 A CA 0.342 51.886 52.037 -0.822 0.000 0.772 35 A CB -0.090 18.051 19.000 -1.431 0.000 1.043 35 A HN 0.530 nan 8.150 nan 0.000 0.501 36 S N 2.256 117.831 115.700 -0.208 0.000 2.422 36 S HA 0.573 5.038 4.470 -0.008 0.000 0.298 36 S C 0.956 175.621 174.600 0.108 0.000 1.118 36 S CA -0.023 58.169 58.200 -0.014 0.000 1.083 36 S CB 0.901 64.163 63.200 0.104 0.000 0.971 36 S HN 2.354 nan 8.310 nan 0.000 0.478 37 G N 1.836 110.666 108.800 0.050 0.000 2.157 37 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.248 37 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.248 37 G C -0.257 174.788 174.900 0.243 0.000 0.979 37 G CA 0.324 45.510 45.100 0.143 0.000 0.650 37 G HN 1.475 nan 8.290 nan 0.000 0.529 38 F N -3.658 116.265 119.950 -0.046 0.000 2.831 38 F HA 0.716 5.239 4.527 -0.008 0.000 0.318 38 F C 0.648 176.402 175.800 -0.076 0.000 1.174 38 F CA -1.104 56.854 58.000 -0.070 0.000 0.918 38 F CB 0.655 39.592 39.000 -0.105 0.000 1.364 38 F HN 0.333 nan 8.300 nan 0.000 0.475 39 G N -0.159 108.616 108.800 -0.041 0.000 3.383 39 G HA2 0.512 4.467 3.960 -0.008 0.000 0.251 39 G HA3 0.512 4.467 3.960 -0.008 0.000 0.251 39 G C 0.469 175.270 174.900 -0.165 0.000 1.203 39 G CA 0.143 45.170 45.100 -0.120 0.000 0.852 39 G HN 1.748 nan 8.290 nan 0.000 0.531 40 G N -1.616 106.959 108.800 -0.374 0.000 2.728 40 G HA2 0.462 4.417 3.960 -0.008 0.000 0.294 40 G HA3 0.462 4.417 3.960 -0.008 0.000 0.294 40 G C 0.180 175.177 174.900 0.161 0.000 1.342 40 G CA -0.257 44.742 45.100 -0.168 0.000 0.866 40 G HN 1.819 nan 8.290 nan 0.000 0.534 41 G N -2.883 106.065 108.800 0.247 0.000 2.323 41 G HA2 0.750 4.705 3.960 -0.008 0.000 0.291 41 G HA3 0.750 4.705 3.960 -0.008 0.000 0.291 41 G C -0.888 174.241 174.900 0.381 0.000 1.278 41 G CA 0.790 46.065 45.100 0.293 0.000 0.860 41 G HN 1.697 nan 8.290 nan 0.000 0.504 42 T N 0.640 115.422 114.554 0.379 0.000 2.848 42 T HA 0.638 4.983 4.350 -0.008 0.000 0.285 42 T C -0.309 174.492 174.700 0.168 0.000 0.995 42 T CA -0.196 61.997 62.100 0.155 0.000 0.970 42 T CB 1.407 70.256 68.868 -0.032 0.000 0.976 42 T HN 0.509 nan 8.240 nan 0.000 0.441 43 I N 3.173 123.709 120.570 -0.058 0.000 2.354 43 I HA 0.397 4.562 4.170 -0.008 0.000 0.292 43 I C -0.990 175.078 176.117 -0.083 0.000 0.989 43 I CA -0.895 60.380 61.300 -0.041 0.000 1.188 43 I CB 0.904 38.786 38.000 -0.197 0.000 1.342 43 I HN 0.582 nan 8.210 nan 0.000 0.457 44 Y N 6.541 126.938 120.300 0.160 0.000 2.341 44 Y HA 0.557 5.102 4.550 -0.008 0.000 0.337 44 Y C -0.398 175.572 175.900 0.116 0.000 1.014 44 Y CA -0.736 57.413 58.100 0.080 0.000 1.111 44 Y CB 1.192 39.666 38.460 0.023 0.000 1.194 44 Y HN 0.441 nan 8.280 nan 0.000 0.462 45 Y N 0.703 121.031 120.300 0.047 0.000 2.571 45 Y HA 0.722 5.266 4.550 -0.009 0.000 0.341 45 Y C -3.458 172.373 175.900 -0.115 0.000 1.076 45 Y CA -3.958 54.100 58.100 -0.069 0.000 1.029 45 Y CB 1.037 39.458 38.460 -0.064 0.000 1.308 45 Y HN 0.282 nan 8.280 nan 0.000 0.461 46 P HA 0.116 nan 4.420 nan 0.000 0.268 46 P C 0.464 177.775 177.300 0.020 0.000 1.204 46 P CA 0.370 63.347 63.100 -0.205 0.000 0.768 46 P CB 1.126 32.434 31.700 -0.653 0.000 0.842 47 T N 0.312 114.877 114.554 0.017 0.000 2.777 47 T HA -0.093 4.252 4.350 -0.008 0.000 0.266 47 T C 1.023 175.830 174.700 0.178 0.000 1.040 47 T CA 1.109 63.259 62.100 0.083 0.000 1.141 47 T CB -0.181 68.704 68.868 0.030 0.000 0.868 47 T HN 0.434 nan 8.240 nan 0.000 0.444 48 S N 1.763 117.591 115.700 0.213 0.000 2.549 48 S HA 0.132 4.597 4.470 -0.008 0.000 0.279 48 S C 1.287 176.056 174.600 0.282 0.000 1.321 48 S CA -0.078 58.265 58.200 0.237 0.000 1.054 48 S CB 0.678 64.049 63.200 0.284 0.000 0.899 48 S HN 0.525 nan 8.310 nan 0.000 0.497 49 T N 2.024 116.694 114.554 0.193 0.000 3.092 49 T HA 0.367 4.712 4.350 -0.008 0.000 0.258 49 T C 1.405 176.160 174.700 0.091 0.000 1.031 49 T CA 0.205 62.394 62.100 0.149 0.000 0.925 49 T CB 0.121 69.046 68.868 0.096 0.000 1.036 49 T HN 0.592 nan 8.240 nan 0.000 0.544 50 A N 1.779 124.667 122.820 0.113 0.000 2.067 50 A HA 0.081 4.396 4.320 -0.008 0.000 0.217 50 A C 1.776 179.390 177.584 0.051 0.000 1.156 50 A CA 0.875 52.954 52.037 0.071 0.000 0.683 50 A CB -0.286 18.759 19.000 0.074 0.000 0.808 50 A HN 0.425 nan 8.150 nan 0.000 0.455 51 D N -0.846 119.596 120.400 0.070 0.000 2.339 51 D HA 0.373 5.008 4.640 -0.008 0.000 0.217 51 D C 1.115 177.331 176.300 -0.140 0.000 1.050 51 D CA 1.270 55.279 54.000 0.015 0.000 0.856 51 D CB 0.410 41.293 40.800 0.138 0.000 0.922 51 D HN 0.574 nan 8.370 nan 0.000 0.518 52 G N 0.427 109.116 108.800 -0.184 0.000 2.483 52 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.521 52 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.521 52 G C 0.107 174.719 174.900 -0.481 0.000 1.278 52 G CA -0.400 44.554 45.100 -0.244 0.000 0.965 52 G HN 0.210 nan 8.290 nan 0.000 0.504 53 T N -1.778 112.553 114.554 -0.372 0.000 2.816 53 T HA 0.731 5.076 4.350 -0.008 0.000 0.282 53 T C -0.148 174.182 174.700 -0.617 0.000 0.993 53 T CA -0.017 61.867 62.100 -0.358 0.000 0.994 53 T CB 1.205 69.995 68.868 -0.130 0.000 1.025 53 T HN 0.906 nan 8.240 nan 0.000 0.529 54 F N -0.975 118.931 119.950 -0.075 0.000 2.593 54 F HA 0.653 5.173 4.527 -0.012 0.000 0.320 54 F C 1.038 176.805 175.800 -0.055 0.000 1.060 54 F CA -0.990 56.945 58.000 -0.109 0.000 0.940 54 F CB 1.547 40.453 39.000 -0.157 0.000 1.268 54 F HN 0.975 nan 8.300 nan 0.000 0.475 55 G N 0.091 108.999 108.800 0.180 0.000 2.634 55 G HA2 0.546 4.501 3.960 -0.008 0.000 0.255 55 G HA3 0.546 4.501 3.960 -0.008 0.000 0.255 55 G C -1.315 173.737 174.900 0.253 0.000 1.205 55 G CA -0.174 45.028 45.100 0.171 0.000 0.884 55 G HN 0.879 nan 8.290 nan 0.000 0.549 56 A N -0.822 122.096 122.820 0.163 0.000 2.414 56 A HA 0.722 5.037 4.320 -0.008 0.000 0.306 56 A C -0.981 176.648 177.584 0.075 0.000 1.054 56 A CA -0.498 51.620 52.037 0.135 0.000 0.724 56 A CB 2.091 21.147 19.000 0.093 0.000 1.267 56 A HN 1.130 nan 8.150 nan 0.000 0.418 57 V N 1.800 121.749 119.914 0.059 0.000 2.656 57 V HA 0.652 4.767 4.120 -0.008 0.000 0.307 57 V C -0.123 175.994 176.094 0.038 0.000 1.051 57 V CA -0.657 61.639 62.300 -0.007 0.000 0.893 57 V CB 1.523 33.282 31.823 -0.106 0.000 0.999 57 V HN 1.109 nan 8.190 nan 0.000 0.426 58 V N 2.592 122.507 119.914 0.001 0.000 2.581 58 V HA 0.749 4.865 4.120 -0.008 0.000 0.303 58 V C -0.542 175.504 176.094 -0.080 0.000 1.041 58 V CA -0.657 61.629 62.300 -0.023 0.000 0.907 58 V CB 1.752 33.513 31.823 -0.103 0.000 0.994 58 V HN 0.701 nan 8.190 nan 0.000 0.442 59 I N 2.921 123.435 120.570 -0.094 0.000 2.498 59 I HA 0.568 4.733 4.170 -0.008 0.000 0.290 59 I C -0.133 175.925 176.117 -0.097 0.000 1.032 59 I CA -0.360 60.884 61.300 -0.094 0.000 1.073 59 I CB 2.111 40.054 38.000 -0.094 0.000 1.251 59 I HN 0.787 nan 8.210 nan 0.000 0.426 60 S N 7.378 123.032 115.700 -0.077 0.000 2.472 60 S HA 0.659 5.124 4.470 -0.008 0.000 0.303 60 S C -2.530 172.067 174.600 -0.006 0.000 1.099 60 S CA -1.553 56.613 58.200 -0.056 0.000 1.077 60 S CB 1.576 64.739 63.200 -0.061 0.000 1.031 60 S HN 0.335 nan 8.310 nan 0.000 0.487 61 P HA 0.377 nan 4.420 nan 0.000 0.279 61 P C 0.228 177.558 177.300 0.050 0.000 1.282 61 P CA -0.256 62.882 63.100 0.063 0.000 0.788 61 P CB 0.201 31.927 31.700 0.045 0.000 1.139 62 G N -1.202 107.650 108.800 0.088 0.000 2.642 62 G HA2 0.380 4.335 3.960 -0.008 0.000 0.291 62 G HA3 0.380 4.335 3.960 -0.008 0.000 0.291 62 G C -1.069 173.861 174.900 0.051 0.000 1.345 62 G CA -0.683 44.440 45.100 0.038 0.000 1.043 62 G HN 0.375 nan 8.290 nan 0.000 0.528 63 F N 1.598 121.476 119.950 -0.119 0.000 2.602 63 F HA 0.222 4.744 4.527 -0.009 0.000 0.385 63 F C 1.822 177.562 175.800 -0.100 0.000 1.063 63 F CA 1.197 59.109 58.000 -0.145 0.000 1.233 63 F CB 0.089 38.950 39.000 -0.231 0.000 1.067 63 F HN 0.997 nan 8.300 nan 0.000 0.564 64 T N 1.790 115.982 114.554 -0.603 0.000 5.221 64 T HA -0.223 4.122 4.350 -0.008 0.000 0.299 64 T C -0.221 174.286 174.700 -0.321 0.000 1.489 64 T CA 0.517 62.316 62.100 -0.501 0.000 2.593 64 T CB -2.409 66.215 68.868 -0.406 0.000 1.859 64 T HN 1.504 nan 8.240 nan 0.000 0.982 65 A N -0.180 122.462 122.820 -0.296 0.000 2.322 65 A HA 0.882 5.197 4.320 -0.008 0.000 0.327 65 A C -0.410 176.929 177.584 -0.408 0.000 1.134 65 A CA -1.129 50.802 52.037 -0.176 0.000 0.831 65 A CB 1.050 20.084 19.000 0.057 0.000 1.288 65 A HN 0.488 nan 8.150 nan 0.000 0.472 66 Y N -0.925 119.395 120.300 0.033 0.000 2.730 66 Y HA 0.349 4.894 4.550 -0.009 0.000 0.325 66 Y C 1.703 177.631 175.900 0.047 0.000 1.132 66 Y CA -0.498 57.619 58.100 0.029 0.000 1.206 66 Y CB 0.912 39.383 38.460 0.019 0.000 1.390 66 Y HN 0.759 nan 8.280 nan 0.000 0.555 67 Q N 0.118 120.058 119.800 0.233 0.000 2.181 67 Q HA -0.176 4.159 4.340 -0.008 0.000 0.205 67 Q C 2.073 178.166 176.000 0.154 0.000 0.980 67 Q CA 1.973 57.871 55.803 0.159 0.000 0.862 67 Q CB -0.181 28.651 28.738 0.156 0.000 0.905 67 Q HN 0.800 nan 8.270 nan 0.000 0.429 68 S N -0.328 115.472 115.700 0.167 0.000 2.419 68 S HA -0.130 4.335 4.470 -0.008 0.000 0.235 68 S C 1.917 176.605 174.600 0.147 0.000 1.019 68 S CA 1.383 59.667 58.200 0.139 0.000 0.982 68 S CB -0.193 63.072 63.200 0.108 0.000 0.789 68 S HN 0.143 nan 8.310 nan 0.000 0.490 69 S N 1.748 117.541 115.700 0.155 0.000 2.481 69 S HA 0.205 4.670 4.470 -0.008 0.000 0.231 69 S C 1.483 176.167 174.600 0.140 0.000 0.996 69 S CA 1.042 59.331 58.200 0.149 0.000 0.942 69 S CB -0.478 62.818 63.200 0.161 0.000 0.768 69 S HN 0.875 nan 8.310 nan 0.000 0.520 70 I N -2.900 117.728 120.570 0.096 0.000 4.225 70 I HA 0.536 4.701 4.170 -0.008 0.000 0.327 70 I C 1.517 177.572 176.117 -0.104 0.000 1.422 70 I CA -0.179 61.106 61.300 -0.024 0.000 1.150 70 I CB 0.010 37.978 38.000 -0.054 0.000 1.192 70 I HN 0.035 nan 8.210 nan 0.000 0.440 71 A N 2.850 125.695 122.820 0.043 0.000 1.972 71 A HA -0.160 4.155 4.320 -0.008 0.000 0.219 71 A C 2.061 179.604 177.584 -0.069 0.000 1.169 71 A CA 1.734 53.791 52.037 0.033 0.000 0.635 71 A CB -0.977 18.106 19.000 0.138 0.000 0.810 71 A HN 0.863 nan 8.150 nan 0.000 0.446 72 W N 0.172 121.430 121.300 -0.070 0.000 2.364 72 W HA -0.111 4.543 4.660 -0.010 0.000 0.281 72 W C 1.106 177.541 176.519 -0.140 0.000 1.219 72 W CA 0.973 58.261 57.345 -0.096 0.000 1.220 72 W CB -1.099 28.324 29.460 -0.062 0.000 1.127 72 W HN 0.256 nan 8.180 nan 0.000 0.556 73 L N 1.668 122.293 121.223 -0.997 0.000 2.275 73 L HA -0.018 4.317 4.340 -0.008 0.000 0.215 73 L C 2.925 179.463 176.870 -0.554 0.000 1.119 73 L CA 1.248 55.532 54.840 -0.926 0.000 0.790 73 L CB -1.260 40.237 42.059 -0.938 0.000 0.919 73 L HN 0.080 nan 8.230 nan 0.000 0.443 74 G N 1.156 109.571 108.800 -0.642 0.000 2.552 74 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.216 74 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.216 74 G C -0.755 173.686 174.900 -0.765 0.000 1.240 74 G CA 0.807 45.286 45.100 -1.036 0.000 0.796 74 G HN 0.292 nan 8.290 nan 0.000 0.568 75 P HA -0.002 nan 4.420 nan 0.000 0.217 75 P C 1.793 179.025 177.300 -0.113 0.000 1.151 75 P CA 1.091 64.049 63.100 -0.236 0.000 0.828 75 P CB -0.038 31.595 31.700 -0.112 0.000 0.788 76 R N -0.178 120.254 120.500 -0.114 0.000 2.073 76 R HA -0.060 4.276 4.340 -0.008 0.000 0.234 76 R C 2.232 178.518 176.300 -0.023 0.000 1.134 76 R CA 1.390 57.476 56.100 -0.023 0.000 0.952 76 R CB -0.897 29.426 30.300 0.038 0.000 0.850 76 R HN 0.130 nan 8.270 nan 0.000 0.433 77 L N -0.660 120.514 121.223 -0.082 0.000 2.127 77 L HA 0.082 4.417 4.340 -0.008 0.000 0.203 77 L C 2.595 179.532 176.870 0.112 0.000 1.080 77 L CA 0.876 55.718 54.840 0.002 0.000 0.768 77 L CB -0.551 41.445 42.059 -0.106 0.000 0.924 77 L HN 0.288 nan 8.230 nan 0.000 0.444 78 A N 0.589 123.424 122.820 0.026 0.000 1.940 78 A HA -0.213 4.102 4.320 -0.008 0.000 0.219 78 A C 2.428 179.993 177.584 -0.031 0.000 1.176 78 A CA 1.949 54.000 52.037 0.023 0.000 0.631 78 A CB -0.676 18.346 19.000 0.037 0.000 0.814 78 A HN 0.518 nan 8.150 nan 0.000 0.446 79 S N -1.028 114.681 115.700 0.016 0.000 2.603 79 S HA -0.058 4.407 4.470 -0.008 0.000 0.229 79 S C 1.309 175.987 174.600 0.131 0.000 0.972 79 S CA 0.856 59.094 58.200 0.064 0.000 0.935 79 S CB -0.148 63.084 63.200 0.054 0.000 0.769 79 S HN 0.576 nan 8.310 nan 0.000 0.536 80 Q N 0.789 120.650 119.800 0.101 0.000 2.319 80 Q HA 0.271 4.606 4.340 -0.008 0.000 0.202 80 Q C 0.936 176.870 176.000 -0.110 0.000 0.896 80 Q CA 0.575 56.450 55.803 0.119 0.000 0.942 80 Q CB 0.575 29.423 28.738 0.182 0.000 1.083 80 Q HN 0.804 nan 8.270 nan 0.000 0.510 81 G N 0.993 109.550 108.800 -0.405 0.000 2.427 81 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.193 81 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.193 81 G C -0.686 173.531 174.900 -1.138 0.000 1.086 81 G CA -0.591 43.923 45.100 -0.977 0.000 0.818 81 G HN 0.123 nan 8.290 nan 0.000 0.490 82 F N -1.143 118.568 119.950 -0.398 0.000 2.588 82 F HA 0.647 5.170 4.527 -0.007 0.000 0.310 82 F C 0.307 175.995 175.800 -0.187 0.000 1.082 82 F CA -1.227 56.657 58.000 -0.194 0.000 0.929 82 F CB 2.201 41.148 39.000 -0.088 0.000 1.254 82 F HN 0.042 nan 8.300 nan 0.000 0.455 83 V N 3.623 123.624 119.914 0.145 0.000 2.406 83 V HA 0.507 4.623 4.120 -0.008 0.000 0.272 83 V C -0.517 175.679 176.094 0.170 0.000 1.043 83 V CA -0.564 61.814 62.300 0.129 0.000 0.915 83 V CB 1.196 33.081 31.823 0.103 0.000 0.988 83 V HN 0.509 nan 8.190 nan 0.000 0.466 84 V N 6.030 126.066 119.914 0.204 0.000 2.487 84 V HA 0.476 4.591 4.120 -0.008 0.000 0.298 84 V C -0.766 175.542 176.094 0.357 0.000 1.028 84 V CA -0.601 61.827 62.300 0.213 0.000 0.860 84 V CB 1.887 33.789 31.823 0.132 0.000 0.991 84 V HN 0.670 nan 8.190 nan 0.000 0.427 85 F N 4.774 124.788 119.950 0.108 0.000 2.434 85 F HA 0.547 5.068 4.527 -0.009 0.000 0.355 85 F C 0.514 176.365 175.800 0.085 0.000 1.115 85 F CA -1.276 56.791 58.000 0.111 0.000 1.010 85 F CB 1.438 40.471 39.000 0.055 0.000 1.234 85 F HN 0.602 nan 8.300 nan 0.000 0.439 86 T N 5.700 120.456 114.554 0.337 0.000 2.780 86 T HA 0.647 4.992 4.350 -0.008 0.000 0.294 86 T C 0.093 174.790 174.700 -0.004 0.000 0.949 86 T CA -0.538 61.636 62.100 0.124 0.000 1.074 86 T CB 0.707 69.697 68.868 0.204 0.000 0.910 86 T HN 0.562 nan 8.240 nan 0.000 0.501 87 I N -0.633 119.852 120.570 -0.141 0.000 2.750 87 I HA 0.707 4.872 4.170 -0.008 0.000 0.308 87 I C -0.860 175.250 176.117 -0.011 0.000 1.016 87 I CA -1.153 60.050 61.300 -0.162 0.000 1.098 87 I CB 1.893 39.685 38.000 -0.346 0.000 1.279 87 I HN 0.352 nan 8.210 nan 0.000 0.454 88 D N 2.812 123.246 120.400 0.057 0.000 2.193 88 D HA 0.342 4.977 4.640 -0.008 0.000 0.249 88 D C -0.095 176.238 176.300 0.054 0.000 1.034 88 D CA 0.014 54.051 54.000 0.061 0.000 0.902 88 D CB 2.256 43.117 40.800 0.102 0.000 1.182 88 D HN 0.793 nan 8.370 nan 0.000 0.436 89 T N -0.554 114.003 114.554 0.006 0.000 2.824 89 T HA 0.180 4.525 4.350 -0.008 0.000 0.277 89 T C 1.302 176.004 174.700 0.004 0.000 0.975 89 T CA -0.703 61.405 62.100 0.013 0.000 0.966 89 T CB 0.860 69.715 68.868 -0.020 0.000 1.054 89 T HN 0.109 nan 8.240 nan 0.000 0.533 90 N N 1.105 119.813 118.700 0.012 0.000 2.069 90 N HA -0.045 4.690 4.740 -0.008 0.000 0.191 90 N C 1.141 176.641 175.510 -0.016 0.000 1.031 90 N CA 1.823 54.871 53.050 -0.004 0.000 0.852 90 N CB -0.558 37.932 38.487 0.005 0.000 1.018 90 N HN 0.954 nan 8.380 nan 0.000 0.423 91 T N -3.550 110.988 114.554 -0.028 0.000 2.906 91 T HA 0.323 4.668 4.350 -0.008 0.000 0.295 91 T C 0.964 175.596 174.700 -0.113 0.000 1.075 91 T CA -0.461 61.607 62.100 -0.053 0.000 1.005 91 T CB 1.779 70.624 68.868 -0.039 0.000 1.136 91 T HN 0.152 nan 8.240 nan 0.000 0.498 92 T N -0.035 114.398 114.554 -0.201 0.000 3.160 92 T HA 0.141 4.487 4.350 -0.008 0.000 0.257 92 T C 1.361 175.845 174.700 -0.359 0.000 1.147 92 T CA 0.306 62.203 62.100 -0.338 0.000 1.064 92 T CB -0.578 67.981 68.868 -0.515 0.000 0.949 92 T HN 0.572 nan 8.240 nan 0.000 0.526 93 L N 0.614 121.706 121.223 -0.219 0.000 2.667 93 L HA 0.333 4.668 4.340 -0.008 0.000 0.232 93 L C -0.057 176.906 176.870 0.155 0.000 1.138 93 L CA -0.491 54.297 54.840 -0.087 0.000 0.921 93 L CB -0.235 41.805 42.059 -0.033 0.000 1.180 93 L HN 0.094 nan 8.230 nan 0.000 0.487 94 D N 1.419 121.860 120.400 0.068 0.000 2.443 94 D HA 0.063 4.698 4.640 -0.008 0.000 0.239 94 D C 0.543 176.916 176.300 0.122 0.000 1.136 94 D CA 0.389 54.438 54.000 0.081 0.000 0.879 94 D CB 0.791 41.615 40.800 0.040 0.000 1.195 94 D HN 0.018 nan 8.370 nan 0.000 0.443 95 Q N 1.899 121.759 119.800 0.100 0.000 2.237 95 Q HA 0.176 4.511 4.340 -0.008 0.000 0.219 95 Q C -1.489 174.576 176.000 0.107 0.000 0.999 95 Q CA -1.519 54.345 55.803 0.101 0.000 0.959 95 Q CB -0.093 28.706 28.738 0.102 0.000 1.173 95 Q HN 0.101 nan 8.270 nan 0.000 0.527 96 P HA -0.191 nan 4.420 nan 0.000 0.215 96 P C 0.744 178.105 177.300 0.101 0.000 1.153 96 P CA 1.678 64.862 63.100 0.140 0.000 0.853 96 P CB 0.117 31.948 31.700 0.219 0.000 0.788 97 D N -1.016 119.449 120.400 0.108 0.000 2.144 97 D HA -0.130 4.505 4.640 -0.008 0.000 0.200 97 D C 1.954 178.291 176.300 0.061 0.000 0.978 97 D CA 1.478 55.530 54.000 0.086 0.000 0.833 97 D CB -1.145 39.705 40.800 0.083 0.000 0.961 97 D HN 0.112 nan 8.370 nan 0.000 0.470 98 S N 0.196 115.932 115.700 0.060 0.000 2.368 98 S HA -0.130 4.335 4.470 -0.008 0.000 0.224 98 S C 2.081 176.703 174.600 0.036 0.000 1.029 98 S CA 0.834 59.062 58.200 0.047 0.000 0.988 98 S CB -0.160 63.070 63.200 0.050 0.000 0.838 98 S HN 0.211 nan 8.310 nan 0.000 0.462 99 R N 0.087 120.608 120.500 0.035 0.000 2.096 99 R HA -0.028 4.307 4.340 -0.008 0.000 0.235 99 R C 2.621 178.915 176.300 -0.010 0.000 1.127 99 R CA 1.204 57.311 56.100 0.012 0.000 0.968 99 R CB -0.897 29.411 30.300 0.014 0.000 0.861 99 R HN 0.538 nan 8.270 nan 0.000 0.440 100 G N 1.017 109.816 108.800 -0.001 0.000 2.422 100 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.218 100 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.218 100 G C 1.392 176.284 174.900 -0.014 0.000 1.146 100 G CA 0.393 45.482 45.100 -0.018 0.000 0.769 100 G HN 0.251 nan 8.290 nan 0.000 0.547 101 R N -0.039 120.466 120.500 0.008 0.000 2.092 101 R HA -0.025 4.310 4.340 -0.008 0.000 0.231 101 R C 2.762 179.066 176.300 0.006 0.000 1.119 101 R CA 1.255 57.364 56.100 0.014 0.000 0.970 101 R CB -0.273 30.046 30.300 0.031 0.000 0.864 101 R HN 0.464 nan 8.270 nan 0.000 0.440 102 Q N 0.537 120.339 119.800 0.003 0.000 2.119 102 Q HA -0.077 4.258 4.340 -0.008 0.000 0.201 102 Q C 2.221 178.142 176.000 -0.131 0.000 0.972 102 Q CA 0.982 56.782 55.803 -0.006 0.000 0.847 102 Q CB -0.063 28.695 28.738 0.033 0.000 0.903 102 Q HN 0.326 nan 8.270 nan 0.000 0.433 103 L N 0.402 121.550 121.223 -0.126 0.000 2.012 103 L HA -0.234 4.102 4.340 -0.008 0.000 0.210 103 L C 2.287 179.064 176.870 -0.154 0.000 1.073 103 L CA 1.155 55.890 54.840 -0.175 0.000 0.748 103 L CB -0.444 41.542 42.059 -0.122 0.000 0.891 103 L HN 0.262 nan 8.230 nan 0.000 0.431 104 L N -1.269 119.903 121.223 -0.084 0.000 2.083 104 L HA -0.178 4.157 4.340 -0.008 0.000 0.209 104 L C 2.685 179.534 176.870 -0.036 0.000 1.083 104 L CA 1.014 55.826 54.840 -0.047 0.000 0.752 104 L CB -0.560 41.490 42.059 -0.016 0.000 0.899 104 L HN 0.204 nan 8.230 nan 0.000 0.433 105 S N 0.116 115.798 115.700 -0.029 0.000 2.382 105 S HA -0.152 4.313 4.470 -0.008 0.000 0.228 105 S C 2.205 176.774 174.600 -0.052 0.000 1.027 105 S CA 1.201 59.427 58.200 0.043 0.000 0.991 105 S CB -0.240 63.057 63.200 0.163 0.000 0.823 105 S HN 0.500 nan 8.310 nan 0.000 0.469 106 A N 1.341 123.877 122.820 -0.473 0.000 1.930 106 A HA 0.031 4.346 4.320 -0.008 0.000 0.217 106 A C 2.099 179.651 177.584 -0.054 0.000 1.175 106 A CA 1.012 52.562 52.037 -0.811 0.000 0.627 106 A CB -0.654 17.546 19.000 -1.333 0.000 0.815 106 A HN 0.443 nan 8.150 nan 0.000 0.443 107 L N -0.448 120.751 121.223 -0.040 0.000 2.046 107 L HA -0.207 4.128 4.340 -0.008 0.000 0.208 107 L C 2.167 179.086 176.870 0.081 0.000 1.077 107 L CA 1.466 56.341 54.840 0.059 0.000 0.747 107 L CB -0.670 41.396 42.059 0.013 0.000 0.896 107 L HN 0.309 nan 8.230 nan 0.000 0.432 108 D N -0.783 119.663 120.400 0.077 0.000 2.104 108 D HA -0.268 4.367 4.640 -0.008 0.000 0.194 108 D C 1.866 178.243 176.300 0.128 0.000 0.994 108 D CA 1.502 55.557 54.000 0.091 0.000 0.830 108 D CB -0.369 40.492 40.800 0.102 0.000 0.959 108 D HN 0.307 nan 8.370 nan 0.000 0.452 109 Y N 1.161 121.545 120.300 0.139 0.000 2.097 109 Y HA -0.241 4.304 4.550 -0.008 0.000 0.282 109 Y C 2.284 178.255 175.900 0.118 0.000 1.152 109 Y CA 1.329 59.548 58.100 0.200 0.000 1.136 109 Y CB -0.591 38.137 38.460 0.447 0.000 0.975 109 Y HN -0.044 nan 8.280 nan 0.000 0.498 110 L N 0.186 121.506 121.223 0.161 0.000 2.013 110 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 110 L C 2.530 179.310 176.870 -0.151 0.000 1.073 110 L CA 2.930 57.731 54.840 -0.065 0.000 0.753 110 L CB -1.249 40.842 42.059 0.054 0.000 0.890 110 L HN 0.568 nan 8.230 nan 0.000 0.432 111 T N -4.407 110.103 114.554 -0.074 0.000 3.014 111 T HA -0.064 4.281 4.350 -0.008 0.000 0.263 111 T C 1.689 176.331 174.700 -0.097 0.000 1.078 111 T CA 1.125 63.181 62.100 -0.074 0.000 1.135 111 T CB -0.133 68.717 68.868 -0.030 0.000 0.895 111 T HN 0.529 nan 8.240 nan 0.000 0.480 112 Q N -0.100 119.631 119.800 -0.116 0.000 2.423 112 Q HA 0.342 4.677 4.340 -0.008 0.000 0.231 112 Q C 2.157 178.059 176.000 -0.164 0.000 0.894 112 Q CA 0.174 55.915 55.803 -0.104 0.000 0.938 112 Q CB 0.570 29.279 28.738 -0.049 0.000 1.079 112 Q HN 0.378 nan 8.270 nan 0.000 0.552 113 R N -0.114 120.197 120.500 -0.315 0.000 2.513 113 R HA 0.166 4.501 4.340 -0.008 0.000 0.245 113 R C 0.715 176.703 176.300 -0.520 0.000 0.908 113 R CA 0.253 56.123 56.100 -0.382 0.000 1.023 113 R CB 0.995 31.057 30.300 -0.397 0.000 1.338 113 R HN 0.070 nan 8.270 nan 0.000 0.575 114 S N 0.356 115.646 115.700 -0.684 0.000 2.608 114 S HA -0.004 4.462 4.470 -0.008 0.000 0.261 114 S C 1.289 175.739 174.600 -0.250 0.000 1.314 114 S CA -0.074 57.836 58.200 -0.482 0.000 0.992 114 S CB 1.477 64.436 63.200 -0.402 0.000 0.935 114 S HN 0.205 nan 8.310 nan 0.000 0.564 115 S N -0.330 115.270 115.700 -0.167 0.000 2.561 115 S HA -0.031 4.434 4.470 -0.008 0.000 0.225 115 S C 1.160 175.634 174.600 -0.211 0.000 0.977 115 S CA 0.334 58.446 58.200 -0.146 0.000 0.926 115 S CB -0.909 62.234 63.200 -0.094 0.000 0.769 115 S HN 1.424 nan 8.310 nan 0.000 0.533 116 V N -0.234 119.512 119.914 -0.281 0.000 3.214 116 V HA 0.393 4.508 4.120 -0.008 0.000 0.330 116 V C 1.842 177.796 176.094 -0.233 0.000 1.403 116 V CA -0.157 61.936 62.300 -0.345 0.000 1.143 116 V CB -0.760 30.706 31.823 -0.594 0.000 1.098 116 V HN 0.533 nan 8.190 nan 0.000 0.463 117 R N 1.404 121.788 120.500 -0.193 0.000 2.152 117 R HA -0.115 4.220 4.340 -0.008 0.000 0.232 117 R C 1.752 177.991 176.300 -0.102 0.000 1.117 117 R CA 1.935 57.947 56.100 -0.147 0.000 0.981 117 R CB -1.297 28.912 30.300 -0.152 0.000 0.870 117 R HN 0.628 nan 8.270 nan 0.000 0.451 118 T N -2.069 112.427 114.554 -0.096 0.000 3.118 118 T HA 0.131 4.476 4.350 -0.008 0.000 0.260 118 T C 1.603 176.276 174.700 -0.046 0.000 1.139 118 T CA 0.198 62.261 62.100 -0.063 0.000 1.085 118 T CB 0.016 68.852 68.868 -0.053 0.000 0.934 118 T HN 0.336 nan 8.240 nan 0.000 0.518 119 R N 0.285 120.757 120.500 -0.048 0.000 2.280 119 R HA 0.310 4.645 4.340 -0.008 0.000 0.195 119 R C -0.119 176.214 176.300 0.055 0.000 0.935 119 R CA -0.037 56.075 56.100 0.021 0.000 1.033 119 R CB 0.349 30.669 30.300 0.033 0.000 0.964 119 R HN 0.289 nan 8.270 nan 0.000 0.489 120 V N 1.513 121.429 119.914 0.003 0.000 2.472 120 V HA 0.086 4.201 4.120 -0.008 0.000 0.290 120 V C -0.332 175.756 176.094 -0.011 0.000 1.037 120 V CA -0.960 61.351 62.300 0.018 0.000 0.908 120 V CB 1.824 33.643 31.823 -0.006 0.000 0.985 120 V HN 0.005 nan 8.190 nan 0.000 0.454 121 D N 3.596 123.987 120.400 -0.015 0.000 2.380 121 D HA 0.345 4.980 4.640 -0.008 0.000 0.230 121 D C 0.794 177.071 176.300 -0.038 0.000 1.154 121 D CA -0.125 53.848 54.000 -0.044 0.000 0.859 121 D CB 1.824 42.569 40.800 -0.093 0.000 1.045 121 D HN 0.609 nan 8.370 nan 0.000 0.495 122 A N 2.943 125.745 122.820 -0.030 0.000 2.209 122 A HA -0.078 4.237 4.320 -0.008 0.000 0.212 122 A C 1.813 179.381 177.584 -0.025 0.000 1.158 122 A CA 1.323 53.347 52.037 -0.022 0.000 0.742 122 A CB -0.440 18.549 19.000 -0.020 0.000 0.790 122 A HN 0.623 nan 8.150 nan 0.000 0.472 123 T N -3.171 111.359 114.554 -0.040 0.000 3.100 123 T HA 0.165 4.510 4.350 -0.008 0.000 0.253 123 T C 0.763 175.425 174.700 -0.064 0.000 1.118 123 T CA 0.040 62.115 62.100 -0.043 0.000 1.058 123 T CB -0.128 68.718 68.868 -0.038 0.000 0.953 123 T HN 0.397 nan 8.240 nan 0.000 0.515 124 R N 1.141 121.593 120.500 -0.079 0.000 2.443 124 R HA 0.578 4.913 4.340 -0.008 0.000 0.287 124 R C -1.191 175.097 176.300 -0.020 0.000 1.425 124 R CA -0.307 55.743 56.100 -0.083 0.000 1.300 124 R CB 0.959 31.149 30.300 -0.183 0.000 1.129 124 R HN 0.317 nan 8.270 nan 0.000 0.577 125 L N 0.472 121.690 121.223 -0.008 0.000 2.341 125 L HA 0.820 5.155 4.340 -0.008 0.000 0.267 125 L C 0.413 177.282 176.870 -0.001 0.000 1.009 125 L CA -1.087 53.757 54.840 0.005 0.000 0.819 125 L CB 2.361 44.420 42.059 0.001 0.000 1.323 125 L HN 0.524 nan 8.230 nan 0.000 0.425 126 G N 0.371 109.166 108.800 -0.009 0.000 2.694 126 G HA2 0.730 4.685 3.960 -0.008 0.000 0.290 126 G HA3 0.730 4.685 3.960 -0.008 0.000 0.290 126 G C -1.404 173.472 174.900 -0.041 0.000 1.386 126 G CA -0.548 44.538 45.100 -0.024 0.000 0.872 126 G HN 0.512 nan 8.290 nan 0.000 0.475 127 V N -2.395 117.488 119.914 -0.053 0.000 2.876 127 V HA 0.920 5.036 4.120 -0.008 0.000 0.312 127 V C -0.313 175.730 176.094 -0.084 0.000 1.085 127 V CA -1.052 61.204 62.300 -0.073 0.000 0.945 127 V CB 1.672 33.444 31.823 -0.085 0.000 1.017 127 V HN 0.838 nan 8.190 nan 0.000 0.428 128 M N 1.923 121.468 119.600 -0.093 0.000 2.622 128 M HA 0.919 5.394 4.480 -0.008 0.000 0.276 128 M C -0.133 176.117 176.300 -0.084 0.000 1.265 128 M CA -0.215 55.028 55.300 -0.095 0.000 0.850 128 M CB 2.900 35.436 32.600 -0.106 0.000 1.720 128 M HN 1.212 nan 8.290 nan 0.000 0.465 129 G N -0.233 108.529 108.800 -0.063 0.000 2.547 129 G HA2 0.507 4.462 3.960 -0.008 0.000 0.291 129 G HA3 0.507 4.462 3.960 -0.008 0.000 0.291 129 G C -2.638 172.282 174.900 0.034 0.000 1.471 129 G CA -0.575 44.509 45.100 -0.027 0.000 0.798 129 G HN 0.791 nan 8.290 nan 0.000 0.504 130 H N 0.267 119.311 119.070 -0.043 0.000 2.459 130 H HA 0.735 5.287 4.556 -0.008 0.000 0.332 130 H C 0.905 176.230 175.328 -0.006 0.000 1.094 130 H CA 1.141 57.163 56.048 -0.043 0.000 1.224 130 H CB 1.506 31.243 29.762 -0.042 0.000 1.449 130 H HN 1.114 nan 8.280 nan 0.000 0.484 131 S N 2.880 118.265 115.700 -0.524 0.000 4.116 131 S HA -0.364 4.101 4.470 -0.008 0.000 0.623 131 S C 1.716 176.307 174.600 -0.015 0.000 1.933 131 S CA 1.662 59.668 58.200 -0.324 0.000 4.224 131 S CB -1.236 61.632 63.200 -0.554 0.000 0.208 131 S HN 0.830 nan 8.310 nan 0.000 0.527 132 M N 1.185 120.787 119.600 0.004 0.000 2.202 132 M HA -0.063 4.412 4.480 -0.008 0.000 0.262 132 M C 2.263 178.596 176.300 0.056 0.000 1.063 132 M CA 1.858 57.214 55.300 0.093 0.000 1.097 132 M CB -0.894 31.718 32.600 0.019 0.000 1.382 132 M HN 0.720 nan 8.290 nan 0.000 0.413 133 G N -0.077 108.727 108.800 0.006 0.000 2.422 133 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.218 133 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.218 133 G C 1.482 176.362 174.900 -0.033 0.000 1.146 133 G CA 0.971 46.065 45.100 -0.009 0.000 0.769 133 G HN 0.563 nan 8.290 nan 0.000 0.547 134 G N 0.725 109.508 108.800 -0.029 0.000 2.402 134 G HA2 0.092 4.047 3.960 -0.008 0.000 0.216 134 G HA3 0.092 4.047 3.960 -0.008 0.000 0.216 134 G C 1.758 176.586 174.900 -0.121 0.000 1.162 134 G CA 1.245 46.311 45.100 -0.056 0.000 0.777 134 G HN 0.549 nan 8.290 nan 0.000 0.539 135 G N 0.714 109.487 108.800 -0.045 0.000 2.432 135 G HA2 0.083 4.038 3.960 -0.008 0.000 0.219 135 G HA3 0.083 4.038 3.960 -0.008 0.000 0.219 135 G C 1.707 176.522 174.900 -0.143 0.000 1.135 135 G CA 1.266 46.294 45.100 -0.120 0.000 0.767 135 G HN 0.562 nan 8.290 nan 0.000 0.550 136 G N 0.879 109.640 108.800 -0.065 0.000 2.422 136 G HA2 -0.128 3.828 3.960 -0.008 0.000 0.218 136 G HA3 -0.128 3.828 3.960 -0.008 0.000 0.218 136 G C 2.167 176.986 174.900 -0.135 0.000 1.140 136 G CA 1.658 46.719 45.100 -0.064 0.000 0.775 136 G HN 0.660 nan 8.290 nan 0.000 0.545 137 S N 0.363 115.958 115.700 -0.176 0.000 2.402 137 S HA 0.052 4.517 4.470 -0.008 0.000 0.229 137 S C 2.303 176.727 174.600 -0.293 0.000 1.021 137 S CA 0.783 58.867 58.200 -0.195 0.000 0.974 137 S CB -0.294 62.805 63.200 -0.169 0.000 0.800 137 S HN 0.293 nan 8.310 nan 0.000 0.484 138 L N 1.106 122.033 121.223 -0.494 0.000 2.072 138 L HA 0.001 4.336 4.340 -0.008 0.000 0.205 138 L C 3.023 179.529 176.870 -0.607 0.000 1.079 138 L CA 1.242 55.582 54.840 -0.833 0.000 0.752 138 L CB -0.563 40.475 42.059 -1.702 0.000 0.906 138 L HN 0.306 nan 8.230 nan 0.000 0.436 139 E N 0.563 120.560 120.200 -0.339 0.000 2.077 139 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 139 E C 2.291 178.888 176.600 -0.005 0.000 0.989 139 E CA 1.417 57.825 56.400 0.013 0.000 0.800 139 E CB -0.178 29.568 29.700 0.076 0.000 0.746 139 E HN 0.486 nan 8.360 nan 0.000 0.452 140 A N 1.671 124.450 122.820 -0.068 0.000 1.902 140 A HA -0.054 4.261 4.320 -0.008 0.000 0.217 140 A C 2.428 179.985 177.584 -0.046 0.000 1.181 140 A CA 1.886 53.893 52.037 -0.050 0.000 0.623 140 A CB -0.511 18.447 19.000 -0.071 0.000 0.818 140 A HN 0.269 nan 8.150 nan 0.000 0.443 141 A N -0.485 122.285 122.820 -0.085 0.000 2.067 141 A HA -0.091 4.224 4.320 -0.008 0.000 0.219 141 A C 2.057 179.636 177.584 -0.008 0.000 1.158 141 A CA 1.808 53.808 52.037 -0.062 0.000 0.661 141 A CB -0.368 18.566 19.000 -0.109 0.000 0.801 141 A HN 0.580 nan 8.150 nan 0.000 0.452 142 K N -0.269 120.152 120.400 0.036 0.000 2.103 142 K HA -0.052 4.263 4.320 -0.008 0.000 0.204 142 K C 1.947 178.587 176.600 0.066 0.000 1.052 142 K CA 1.506 57.860 56.287 0.112 0.000 0.945 142 K CB -0.110 32.543 32.500 0.254 0.000 0.722 142 K HN 0.393 nan 8.250 nan 0.000 0.443 143 S N 0.095 115.823 115.700 0.047 0.000 2.414 143 S HA -0.028 4.437 4.470 -0.008 0.000 0.227 143 S C 0.783 175.394 174.600 0.019 0.000 1.022 143 S CA 0.532 58.751 58.200 0.032 0.000 0.958 143 S CB 0.053 63.269 63.200 0.027 0.000 0.797 143 S HN 0.207 nan 8.310 nan 0.000 0.493 144 R N 2.077 122.583 120.500 0.010 0.000 2.443 144 R HA 0.204 4.539 4.340 -0.008 0.000 0.287 144 R C 0.665 176.965 176.300 0.001 0.000 1.425 144 R CA 0.007 56.110 56.100 0.004 0.000 1.300 144 R CB 0.196 30.495 30.300 -0.002 0.000 1.129 144 R HN 0.186 nan 8.270 nan 0.000 0.577 145 T N -1.661 112.897 114.554 0.007 0.000 3.160 145 T HA -0.082 4.263 4.350 -0.008 0.000 0.257 145 T C 1.314 176.015 174.700 0.001 0.000 1.147 145 T CA 0.885 62.988 62.100 0.005 0.000 1.064 145 T CB -0.029 68.846 68.868 0.012 0.000 0.949 145 T HN 0.393 nan 8.240 nan 0.000 0.526 146 S N 0.629 116.330 115.700 0.001 0.000 2.603 146 S HA 0.266 4.731 4.470 -0.008 0.000 0.220 146 S C 0.692 175.290 174.600 -0.004 0.000 0.967 146 S CA -0.564 57.636 58.200 0.001 0.000 0.920 146 S CB -0.745 62.456 63.200 0.003 0.000 0.773 146 S HN 0.529 nan 8.310 nan 0.000 0.529 147 L N 1.826 123.043 121.223 -0.009 0.000 2.525 147 L HA 0.145 4.480 4.340 -0.008 0.000 0.278 147 L C 1.472 178.336 176.870 -0.010 0.000 1.218 147 L CA -0.415 54.417 54.840 -0.013 0.000 0.878 147 L CB 0.412 42.457 42.059 -0.022 0.000 1.127 147 L HN 0.068 nan 8.230 nan 0.000 0.492 148 K N 2.228 122.628 120.400 -0.001 0.000 2.314 148 K HA 0.281 4.597 4.320 -0.008 0.000 0.198 148 K C 0.136 176.744 176.600 0.015 0.000 1.045 148 K CA 0.424 56.719 56.287 0.013 0.000 0.988 148 K CB 0.367 32.886 32.500 0.031 0.000 0.783 148 K HN 0.663 nan 8.250 nan 0.000 0.484 149 A N 0.082 122.919 122.820 0.028 0.000 2.574 149 A HA 0.745 5.060 4.320 -0.008 0.000 0.297 149 A C -1.628 175.990 177.584 0.057 0.000 1.062 149 A CA -0.449 51.643 52.037 0.092 0.000 0.686 149 A CB 1.702 20.818 19.000 0.194 0.000 1.285 149 A HN 0.033 nan 8.150 nan 0.000 0.403 150 A N 1.416 124.276 122.820 0.067 0.000 2.374 150 A HA 0.787 5.102 4.320 -0.008 0.000 0.305 150 A C -1.035 176.503 177.584 -0.076 0.000 1.053 150 A CA -0.289 51.725 52.037 -0.038 0.000 0.726 150 A CB 0.693 19.631 19.000 -0.104 0.000 1.229 150 A HN 0.896 nan 8.150 nan 0.000 0.431 151 I N 4.158 124.664 120.570 -0.105 0.000 2.583 151 I HA 0.278 4.443 4.170 -0.008 0.000 0.276 151 I C -2.586 173.458 176.117 -0.121 0.000 1.089 151 I CA -1.819 59.393 61.300 -0.146 0.000 1.103 151 I CB 2.307 40.233 38.000 -0.123 0.000 1.209 151 I HN 0.375 nan 8.210 nan 0.000 0.484 152 P HA 0.243 nan 4.420 nan 0.000 0.282 152 P C -0.797 176.489 177.300 -0.024 0.000 1.262 152 P CA -0.081 62.974 63.100 -0.075 0.000 0.773 152 P CB 0.927 32.571 31.700 -0.094 0.000 0.879 153 L N 4.094 125.324 121.223 0.012 0.000 2.262 153 L HA 0.281 4.616 4.340 -0.008 0.000 0.288 153 L C 0.752 177.677 176.870 0.092 0.000 1.035 153 L CA -0.490 54.382 54.840 0.053 0.000 0.820 153 L CB 0.336 42.445 42.059 0.085 0.000 1.204 153 L HN 0.578 nan 8.230 nan 0.000 0.424 154 T N -0.016 114.578 114.554 0.066 0.000 3.549 154 T HA -0.177 4.168 4.350 -0.008 0.000 0.398 154 T C 0.566 175.320 174.700 0.090 0.000 0.766 154 T CA 0.159 62.298 62.100 0.064 0.000 2.007 154 T CB -1.956 66.905 68.868 -0.012 0.000 1.727 154 T HN 0.876 nan 8.240 nan 0.000 0.693 155 G N 0.482 109.386 108.800 0.173 0.000 2.491 155 G HA2 0.419 4.374 3.960 -0.008 0.000 0.242 155 G HA3 0.419 4.374 3.960 -0.008 0.000 0.242 155 G C -0.514 174.612 174.900 0.377 0.000 1.266 155 G CA -0.757 44.501 45.100 0.262 0.000 0.844 155 G HN 0.828 nan 8.290 nan 0.000 0.571 156 W N 2.547 123.922 121.300 0.125 0.000 2.683 156 W HA 0.608 5.262 4.660 -0.009 0.000 0.329 156 W C -0.805 175.878 176.519 0.274 0.000 1.037 156 W CA -0.869 56.498 57.345 0.038 0.000 1.232 156 W CB 1.929 31.282 29.460 -0.180 0.000 1.390 156 W HN 0.532 nan 8.180 nan 0.000 0.465 157 N N 2.140 120.948 118.700 0.180 0.000 2.647 157 N HA 0.049 4.785 4.740 -0.008 0.000 0.259 157 N C 0.486 175.866 175.510 -0.218 0.000 1.098 157 N CA 0.291 53.388 53.050 0.079 0.000 0.984 157 N CB 1.703 40.325 38.487 0.226 0.000 1.683 157 N HN 0.498 nan 8.380 nan 0.000 0.501 158 T N -1.807 112.566 114.554 -0.301 0.000 2.951 158 T HA 0.055 4.400 4.350 -0.008 0.000 0.268 158 T C 0.129 174.762 174.700 -0.111 0.000 1.073 158 T CA 0.811 62.759 62.100 -0.254 0.000 1.134 158 T CB -0.094 68.694 68.868 -0.134 0.000 0.884 158 T HN 0.314 nan 8.240 nan 0.000 0.479 159 D N 1.916 122.302 120.400 -0.023 0.000 2.325 159 D HA 0.262 4.897 4.640 -0.008 0.000 0.251 159 D C 0.856 177.165 176.300 0.014 0.000 1.196 159 D CA -0.260 53.672 54.000 -0.114 0.000 0.866 159 D CB 1.429 42.069 40.800 -0.267 0.000 1.101 159 D HN 0.179 nan 8.370 nan 0.000 0.476 160 K N 0.312 120.680 120.400 -0.054 0.000 2.352 160 K HA 0.047 4.363 4.320 -0.008 0.000 0.194 160 K C 0.787 177.429 176.600 0.069 0.000 1.038 160 K CA 0.332 56.719 56.287 0.167 0.000 1.023 160 K CB 0.248 32.738 32.500 -0.017 0.000 0.840 160 K HN 0.443 nan 8.250 nan 0.000 0.519 161 T N -2.027 112.310 114.554 -0.363 0.000 2.779 161 T HA 0.494 4.839 4.350 -0.008 0.000 0.280 161 T C -0.788 173.485 174.700 -0.711 0.000 0.987 161 T CA -0.753 61.146 62.100 -0.335 0.000 0.966 161 T CB 0.628 69.358 68.868 -0.231 0.000 0.933 161 T HN 0.137 nan 8.240 nan 0.000 0.442 162 W N 3.997 125.278 121.300 -0.032 0.000 1.759 162 W HA 0.343 4.999 4.660 -0.007 0.000 0.291 162 W C -2.105 174.384 176.519 -0.050 0.000 0.855 162 W CA -2.199 55.114 57.345 -0.054 0.000 2.167 162 W CB 1.248 30.662 29.460 -0.078 0.000 2.351 162 W HN 0.574 nan 8.180 nan 0.000 0.423 163 P HA -0.058 nan 4.420 nan 0.000 0.241 163 P C 0.662 177.985 177.300 0.038 0.000 1.191 163 P CA 1.153 64.271 63.100 0.029 0.000 0.771 163 P CB 0.571 32.260 31.700 -0.018 0.000 0.929 164 E N -0.545 119.691 120.200 0.060 0.000 2.371 164 E HA 0.031 4.376 4.350 -0.008 0.000 0.194 164 E C 0.525 177.165 176.600 0.066 0.000 1.012 164 E CA 0.139 56.572 56.400 0.055 0.000 0.860 164 E CB -0.632 29.104 29.700 0.059 0.000 0.811 164 E HN 0.157 nan 8.360 nan 0.000 0.502 165 L N 0.849 122.127 121.223 0.091 0.000 2.456 165 L HA 0.115 4.450 4.340 -0.008 0.000 0.272 165 L C 0.944 177.829 176.870 0.025 0.000 1.189 165 L CA 0.851 55.725 54.840 0.057 0.000 0.846 165 L CB 0.624 42.713 42.059 0.049 0.000 1.111 165 L HN -0.109 nan 8.230 nan 0.000 0.475 166 R N -0.106 120.399 120.500 0.009 0.000 2.509 166 R HA 0.199 4.535 4.340 -0.008 0.000 0.297 166 R C -0.305 175.983 176.300 -0.021 0.000 0.951 166 R CA -0.016 56.084 56.100 -0.000 0.000 1.103 166 R CB 0.567 30.871 30.300 0.006 0.000 1.283 166 R HN 0.597 nan 8.270 nan 0.000 0.534 167 T N 3.043 117.579 114.554 -0.030 0.000 2.743 167 T HA 0.271 4.616 4.350 -0.008 0.000 0.293 167 T C -2.581 172.074 174.700 -0.075 0.000 0.945 167 T CA -1.649 60.420 62.100 -0.053 0.000 1.030 167 T CB 1.539 70.381 68.868 -0.043 0.000 0.912 167 T HN -0.175 nan 8.240 nan 0.000 0.483 168 P HA 0.140 nan 4.420 nan 0.000 0.260 168 P C -0.599 176.780 177.300 0.132 0.000 1.185 168 P CA 0.119 63.073 63.100 -0.242 0.000 0.763 168 P CB 0.217 31.227 31.700 -1.149 0.000 0.776 169 T N 4.420 119.091 114.554 0.195 0.000 2.841 169 T HA 0.430 4.775 4.350 -0.008 0.000 0.285 169 T C -0.654 173.864 174.700 -0.305 0.000 0.991 169 T CA -0.433 61.674 62.100 0.012 0.000 0.966 169 T CB 0.761 69.600 68.868 -0.049 0.000 0.962 169 T HN 0.112 nan 8.240 nan 0.000 0.438 170 L N 5.330 126.099 121.223 -0.756 0.000 2.262 170 L HA 0.611 4.946 4.340 -0.008 0.000 0.288 170 L C -0.825 175.780 176.870 -0.442 0.000 1.035 170 L CA -0.455 53.797 54.840 -0.980 0.000 0.820 170 L CB 0.684 41.774 42.059 -1.616 0.000 1.204 170 L HN 0.421 nan 8.230 nan 0.000 0.424 171 V N 6.314 126.077 119.914 -0.253 0.000 2.385 171 V HA 0.356 4.471 4.120 -0.008 0.000 0.269 171 V C 0.004 176.010 176.094 -0.147 0.000 1.043 171 V CA -0.524 61.739 62.300 -0.062 0.000 0.906 171 V CB 1.280 33.217 31.823 0.189 0.000 0.995 171 V HN 0.527 nan 8.190 nan 0.000 0.467 172 V N 4.929 124.771 119.914 -0.120 0.000 2.370 172 V HA 0.790 4.905 4.120 -0.008 0.000 0.283 172 V C 0.712 176.759 176.094 -0.079 0.000 1.023 172 V CA -0.092 62.104 62.300 -0.173 0.000 0.857 172 V CB 1.344 33.096 31.823 -0.118 0.000 0.985 172 V HN 0.945 nan 8.190 nan 0.000 0.443 173 G N 2.998 111.708 108.800 -0.150 0.000 2.600 173 G HA2 0.814 4.769 3.960 -0.008 0.000 0.303 173 G HA3 0.814 4.769 3.960 -0.008 0.000 0.303 173 G C -1.037 173.832 174.900 -0.052 0.000 1.253 173 G CA -0.502 44.590 45.100 -0.014 0.000 0.974 173 G HN 1.043 nan 8.290 nan 0.000 0.483 174 A N 0.091 122.917 122.820 0.009 0.000 2.356 174 A HA 0.584 4.899 4.320 -0.008 0.000 0.310 174 A C 0.798 178.396 177.584 0.024 0.000 1.075 174 A CA -0.124 51.916 52.037 0.004 0.000 0.746 174 A CB 1.394 20.406 19.000 0.020 0.000 1.221 174 A HN 0.675 nan 8.150 nan 0.000 0.443 175 D N 2.497 122.905 120.400 0.013 0.000 2.144 175 D HA -0.093 4.543 4.640 -0.008 0.000 0.199 175 D C 1.187 177.507 176.300 0.032 0.000 0.984 175 D CA 1.740 55.755 54.000 0.025 0.000 0.834 175 D CB -0.350 40.459 40.800 0.016 0.000 0.955 175 D HN 0.554 nan 8.370 nan 0.000 0.465 176 G N -0.259 108.563 108.800 0.035 0.000 3.371 176 G HA2 -0.013 3.942 3.960 -0.008 0.000 0.248 176 G HA3 -0.013 3.942 3.960 -0.008 0.000 0.248 176 G C -0.078 174.854 174.900 0.054 0.000 1.161 176 G CA -0.354 44.771 45.100 0.043 0.000 0.796 176 G HN 0.136 nan 8.290 nan 0.000 0.539 177 D N 1.267 121.701 120.400 0.057 0.000 2.401 177 D HA 0.098 4.733 4.640 -0.008 0.000 0.254 177 D C 1.619 177.942 176.300 0.039 0.000 1.192 177 D CA 0.343 54.383 54.000 0.067 0.000 0.885 177 D CB 1.276 42.138 40.800 0.102 0.000 1.147 177 D HN 0.153 nan 8.370 nan 0.000 0.478 178 T N 0.059 114.625 114.554 0.020 0.000 3.054 178 T HA 0.093 4.438 4.350 -0.008 0.000 0.255 178 T C 1.545 176.223 174.700 -0.037 0.000 1.035 178 T CA -0.039 62.067 62.100 0.010 0.000 0.941 178 T CB 0.240 69.128 68.868 0.032 0.000 1.026 178 T HN 0.170 nan 8.240 nan 0.000 0.533 179 V N 0.783 120.603 119.914 -0.157 0.000 2.575 179 V HA 0.521 4.637 4.120 -0.008 0.000 0.242 179 V C 1.660 177.619 176.094 -0.225 0.000 1.045 179 V CA 0.848 62.956 62.300 -0.320 0.000 1.065 179 V CB -0.174 31.132 31.823 -0.861 0.000 0.717 179 V HN 0.633 nan 8.190 nan 0.000 0.467 180 A N 0.993 123.683 122.820 -0.216 0.000 3.105 180 A HA 0.646 4.961 4.320 -0.008 0.000 0.336 180 A C -2.806 174.780 177.584 0.003 0.000 1.042 180 A CA -1.356 50.569 52.037 -0.186 0.000 0.851 180 A CB -0.039 18.873 19.000 -0.147 0.000 1.068 180 A HN 0.250 nan 8.150 nan 0.000 0.477 181 P HA 0.014 nan 4.420 nan 0.000 0.263 181 P C 1.509 178.845 177.300 0.060 0.000 1.175 181 P CA 0.309 63.453 63.100 0.073 0.000 0.761 181 P CB 0.739 32.475 31.700 0.060 0.000 0.794 182 V N 1.720 121.654 119.914 0.035 0.000 2.490 182 V HA -0.232 3.883 4.120 -0.008 0.000 0.250 182 V C 2.013 178.060 176.094 -0.079 0.000 1.061 182 V CA 1.905 64.208 62.300 0.006 0.000 1.064 182 V CB -2.035 29.841 31.823 0.088 0.000 0.670 182 V HN 0.507 nan 8.190 nan 0.000 0.461 183 A N 1.628 124.411 122.820 -0.061 0.000 1.978 183 A HA -0.147 4.169 4.320 -0.008 0.000 0.220 183 A C 2.355 179.845 177.584 -0.157 0.000 1.170 183 A CA 2.670 54.649 52.037 -0.097 0.000 0.636 183 A CB -0.955 18.009 19.000 -0.061 0.000 0.810 183 A HN 0.832 nan 8.150 nan 0.000 0.448 184 T N -5.432 109.015 114.554 -0.180 0.000 3.010 184 T HA 0.350 4.695 4.350 -0.008 0.000 0.257 184 T C 1.143 175.462 174.700 -0.636 0.000 1.020 184 T CA 0.668 62.567 62.100 -0.335 0.000 0.938 184 T CB -0.073 68.610 68.868 -0.308 0.000 1.049 184 T HN 0.546 nan 8.240 nan 0.000 0.522 185 H N 0.617 119.400 119.070 -0.479 0.000 3.022 185 H HA 0.460 5.011 4.556 -0.008 0.000 0.180 185 H C 2.399 176.889 175.328 -1.396 0.000 1.111 185 H CA 0.629 56.117 56.048 -0.933 0.000 1.304 185 H CB -0.104 29.333 29.762 -0.542 0.000 1.290 185 H HN 0.063 nan 8.280 nan 0.000 0.441 186 S N 0.801 116.154 115.700 -0.577 0.000 2.365 186 S HA -0.182 4.283 4.470 -0.008 0.000 0.225 186 S C 1.819 176.251 174.600 -0.279 0.000 1.039 186 S CA 1.745 59.778 58.200 -0.278 0.000 1.033 186 S CB -0.197 63.056 63.200 0.089 0.000 0.887 186 S HN 0.249 nan 8.310 nan 0.000 0.447 187 K N 0.523 120.714 120.400 -0.347 0.000 2.025 187 K HA -0.023 4.292 4.320 -0.008 0.000 0.207 187 K C -0.801 175.677 176.600 -0.204 0.000 1.049 187 K CA 1.287 57.343 56.287 -0.386 0.000 0.933 187 K CB -1.018 31.267 32.500 -0.359 0.000 0.714 187 K HN 0.257 nan 8.250 nan 0.000 0.438 188 P HA -0.171 nan 4.420 nan 0.000 0.216 188 P C 0.966 178.308 177.300 0.070 0.000 1.153 188 P CA 1.286 64.312 63.100 -0.123 0.000 0.858 188 P CB -0.011 31.565 31.700 -0.207 0.000 0.789 189 F N -1.973 118.019 119.950 0.070 0.000 2.069 189 F HA -0.178 4.344 4.527 -0.009 0.000 0.298 189 F C 2.504 178.363 175.800 0.099 0.000 1.113 189 F CA 0.649 58.743 58.000 0.158 0.000 1.214 189 F CB -2.096 36.957 39.000 0.089 0.000 0.978 189 F HN -0.064 nan 8.300 nan 0.000 0.474 190 Y N 1.179 121.548 120.300 0.115 0.000 2.128 190 Y HA -0.231 4.314 4.550 -0.009 0.000 0.284 190 Y C 2.278 178.183 175.900 0.008 0.000 1.154 190 Y CA 2.047 60.156 58.100 0.015 0.000 1.149 190 Y CB -0.646 37.737 38.460 -0.129 0.000 0.976 190 Y HN 0.198 nan 8.280 nan 0.000 0.505 191 E N -0.738 119.424 120.200 -0.064 0.000 2.204 191 E HA -0.157 4.189 4.350 -0.008 0.000 0.194 191 E C 2.203 178.741 176.600 -0.104 0.000 0.989 191 E CA 1.220 57.545 56.400 -0.123 0.000 0.824 191 E CB -0.215 29.461 29.700 -0.040 0.000 0.756 191 E HN 0.560 nan 8.360 nan 0.000 0.477 192 S N 0.299 115.987 115.700 -0.021 0.000 2.496 192 S HA 0.023 4.488 4.470 -0.008 0.000 0.224 192 S C 0.937 175.540 174.600 0.005 0.000 0.996 192 S CA -0.190 58.015 58.200 0.008 0.000 0.927 192 S CB -0.222 63.021 63.200 0.071 0.000 0.774 192 S HN 0.030 nan 8.310 nan 0.000 0.524 193 L N 2.267 123.468 121.223 -0.036 0.000 2.461 193 L HA 0.304 4.639 4.340 -0.008 0.000 0.272 193 L C -2.185 174.646 176.870 -0.065 0.000 1.197 193 L CA -2.071 52.748 54.840 -0.034 0.000 0.836 193 L CB -0.224 41.780 42.059 -0.091 0.000 1.105 193 L HN 0.057 nan 8.230 nan 0.000 0.477 194 P HA -0.066 nan 4.420 nan 0.000 0.264 194 P C 0.612 177.890 177.300 -0.036 0.000 1.179 194 P CA 0.265 63.352 63.100 -0.022 0.000 0.763 194 P CB 0.567 32.267 31.700 -0.001 0.000 0.806 195 G N 1.456 110.240 108.800 -0.026 0.000 2.422 195 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.218 195 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.218 195 G C 1.292 176.203 174.900 0.017 0.000 1.140 195 G CA 0.741 45.832 45.100 -0.016 0.000 0.775 195 G HN 0.573 nan 8.290 nan 0.000 0.545 196 S N -0.425 115.289 115.700 0.023 0.000 2.527 196 S HA 0.248 4.713 4.470 -0.008 0.000 0.222 196 S C 1.065 175.701 174.600 0.058 0.000 0.985 196 S CA -0.380 57.846 58.200 0.043 0.000 0.921 196 S CB -0.040 63.181 63.200 0.035 0.000 0.772 196 S HN 0.189 nan 8.310 nan 0.000 0.529 197 L N 2.966 124.216 121.223 0.044 0.000 2.456 197 L HA 0.126 4.462 4.340 -0.008 0.000 0.272 197 L C -0.637 176.296 176.870 0.106 0.000 1.189 197 L CA 0.088 54.958 54.840 0.049 0.000 0.846 197 L CB 0.359 42.430 42.059 0.021 0.000 1.111 197 L HN 0.192 nan 8.230 nan 0.000 0.475 198 D N 5.488 125.947 120.400 0.099 0.000 2.363 198 D HA 0.169 4.804 4.640 -0.008 0.000 0.263 198 D C -0.127 176.328 176.300 0.259 0.000 1.258 198 D CA 0.435 54.554 54.000 0.199 0.000 0.907 198 D CB 0.547 41.342 40.800 -0.008 0.000 1.107 198 D HN 0.420 nan 8.370 nan 0.000 0.495 199 K N -0.174 120.504 120.400 0.463 0.000 2.548 199 K HA 0.870 5.186 4.320 -0.008 0.000 0.282 199 K C -1.668 175.254 176.600 0.537 0.000 1.006 199 K CA -1.220 55.340 56.287 0.454 0.000 0.892 199 K CB 1.940 34.585 32.500 0.241 0.000 1.499 199 K HN 0.229 nan 8.250 nan 0.000 0.433 200 A N 0.511 123.485 122.820 0.256 0.000 2.605 200 A HA 0.540 4.855 4.320 -0.008 0.000 0.294 200 A C -2.426 174.918 177.584 -0.401 0.000 1.062 200 A CA -0.707 51.315 52.037 -0.025 0.000 0.682 200 A CB 1.369 20.297 19.000 -0.120 0.000 1.278 200 A HN 0.704 nan 8.150 nan 0.000 0.410 201 Y N 1.730 121.468 120.300 -0.935 0.000 2.338 201 Y HA 0.678 5.224 4.550 -0.008 0.000 0.333 201 Y C -1.410 173.942 175.900 -0.913 0.000 0.968 201 Y CA -1.044 56.494 58.100 -0.936 0.000 1.123 201 Y CB 1.420 39.133 38.460 -1.244 0.000 1.165 201 Y HN 0.739 nan 8.280 nan 0.000 0.452 202 L N 7.082 127.552 121.223 -1.254 0.000 2.316 202 L HA 0.478 4.813 4.340 -0.008 0.000 0.280 202 L C -0.953 175.344 176.870 -0.955 0.000 1.006 202 L CA -0.474 53.754 54.840 -1.020 0.000 0.836 202 L CB 1.229 42.884 42.059 -0.674 0.000 1.221 202 L HN 0.761 nan 8.230 nan 0.000 0.418 203 E N 5.401 125.114 120.200 -0.812 0.000 2.113 203 E HA 0.375 4.720 4.350 -0.008 0.000 0.273 203 E C -1.083 175.380 176.600 -0.229 0.000 0.924 203 E CA -0.705 55.397 56.400 -0.497 0.000 0.764 203 E CB 1.240 30.741 29.700 -0.333 0.000 1.104 203 E HN 0.580 nan 8.360 nan 0.000 0.406 204 L N 3.643 124.776 121.223 -0.149 0.000 2.397 204 L HA 0.323 4.658 4.340 -0.008 0.000 0.271 204 L C 0.511 177.358 176.870 -0.039 0.000 1.148 204 L CA -0.278 54.519 54.840 -0.071 0.000 0.825 204 L CB 0.493 42.527 42.059 -0.041 0.000 1.117 204 L HN 0.463 nan 8.230 nan 0.000 0.456 205 R N 1.685 122.174 120.500 -0.019 0.000 2.349 205 R HA 0.470 4.805 4.340 -0.008 0.000 0.299 205 R C 0.526 176.828 176.300 0.002 0.000 1.027 205 R CA 0.412 56.509 56.100 -0.004 0.000 0.958 205 R CB 1.139 31.441 30.300 0.002 0.000 1.047 205 R HN 0.766 nan 8.270 nan 0.000 0.468 206 G N 1.976 110.781 108.800 0.008 0.000 2.272 206 G HA2 -0.131 3.824 3.960 -0.008 0.000 0.280 206 G HA3 -0.131 3.824 3.960 -0.008 0.000 0.280 206 G C -0.278 174.631 174.900 0.014 0.000 1.067 206 G CA 0.333 45.440 45.100 0.012 0.000 0.902 206 G HN 0.872 nan 8.290 nan 0.000 0.500 207 A N -0.954 121.877 122.820 0.017 0.000 2.430 207 A HA 1.028 5.343 4.320 -0.008 0.000 0.300 207 A C 0.325 177.933 177.584 0.039 0.000 1.124 207 A CA 0.538 52.588 52.037 0.020 0.000 0.766 207 A CB 1.681 20.684 19.000 0.005 0.000 1.328 207 A HN 1.948 nan 8.150 nan 0.000 0.424 208 S N -1.090 114.643 115.700 0.055 0.000 2.823 208 S HA 0.431 4.896 4.470 -0.008 0.000 0.316 208 S C 0.755 175.383 174.600 0.046 0.000 1.116 208 S CA 0.097 58.346 58.200 0.082 0.000 0.911 208 S CB 0.442 63.733 63.200 0.152 0.000 1.276 208 S HN 0.879 nan 8.310 nan 0.000 0.565 209 H N -0.064 118.928 119.070 -0.131 0.000 2.457 209 H HA 0.097 4.648 4.556 -0.008 0.000 0.297 209 H C 0.547 175.617 175.328 -0.430 0.000 1.092 209 H CA 1.939 57.781 56.048 -0.343 0.000 1.309 209 H CB -0.286 29.096 29.762 -0.633 0.000 1.382 209 H HN 0.566 nan 8.280 nan 0.000 0.535 210 F N -1.321 118.692 119.950 0.105 0.000 2.693 210 F HA 0.136 4.658 4.527 -0.008 0.000 0.303 210 F C 2.116 177.877 175.800 -0.066 0.000 1.097 210 F CA 0.284 58.287 58.000 0.005 0.000 1.330 210 F CB -0.080 38.955 39.000 0.059 0.000 1.067 210 F HN 0.018 nan 8.300 nan 0.000 0.565 211 T N 0.999 115.576 114.554 0.038 0.000 2.759 211 T HA -0.118 4.227 4.350 -0.008 0.000 0.269 211 T C -0.573 174.098 174.700 -0.048 0.000 1.042 211 T CA 1.307 63.402 62.100 -0.009 0.000 1.140 211 T CB -1.007 67.856 68.868 -0.009 0.000 0.864 211 T HN 0.098 nan 8.240 nan 0.000 0.455 212 P HA 0.066 nan 4.420 nan 0.000 0.234 212 P C 0.463 177.824 177.300 0.102 0.000 1.167 212 P CA 0.771 63.876 63.100 0.008 0.000 0.763 212 P CB -0.324 31.313 31.700 -0.105 0.000 0.835 213 N N -1.970 116.711 118.700 -0.032 0.000 2.336 213 N HA 0.039 4.774 4.740 -0.008 0.000 0.189 213 N C 0.126 175.658 175.510 0.038 0.000 1.113 213 N CA 0.369 53.466 53.050 0.078 0.000 0.858 213 N CB 0.216 38.732 38.487 0.048 0.000 0.970 213 N HN 0.005 nan 8.380 nan 0.000 0.471 214 T N -0.378 114.035 114.554 -0.234 0.000 2.907 214 T HA 0.258 4.603 4.350 -0.008 0.000 0.292 214 T C -0.309 173.639 174.700 -1.253 0.000 1.043 214 T CA -0.614 61.160 62.100 -0.545 0.000 1.003 214 T CB 1.663 70.363 68.868 -0.280 0.000 1.084 214 T HN -0.165 nan 8.240 nan 0.000 0.483 215 S N 2.406 117.255 115.700 -1.419 0.000 2.626 215 S HA 0.049 4.514 4.470 -0.008 0.000 0.303 215 S C -0.159 173.843 174.600 -0.997 0.000 1.256 215 S CA 0.331 57.555 58.200 -1.628 0.000 1.069 215 S CB -0.137 62.667 63.200 -0.660 0.000 0.807 215 S HN 0.722 nan 8.310 nan 0.000 0.500 216 D N 1.491 121.339 120.400 -0.920 0.000 2.686 216 D HA 0.339 4.974 4.640 -0.008 0.000 0.249 216 D C 0.805 177.067 176.300 -0.065 0.000 1.260 216 D CA -0.478 53.338 54.000 -0.307 0.000 0.910 216 D CB 1.014 41.718 40.800 -0.159 0.000 1.323 216 D HN 0.303 nan 8.370 nan 0.000 0.561 217 T N 1.451 115.981 114.554 -0.040 0.000 2.788 217 T HA -0.133 4.212 4.350 -0.008 0.000 0.268 217 T C 1.703 176.443 174.700 0.067 0.000 1.044 217 T CA 1.588 63.701 62.100 0.022 0.000 1.139 217 T CB -0.101 68.765 68.868 -0.004 0.000 0.867 217 T HN 0.478 nan 8.240 nan 0.000 0.454 218 T N 2.117 116.726 114.554 0.092 0.000 2.737 218 T HA 0.062 4.407 4.350 -0.008 0.000 0.265 218 T C 1.996 176.847 174.700 0.252 0.000 1.038 218 T CA 0.836 63.048 62.100 0.188 0.000 1.144 218 T CB -0.382 68.588 68.868 0.170 0.000 0.866 218 T HN 0.316 nan 8.240 nan 0.000 0.434 219 I N 1.383 122.072 120.570 0.199 0.000 2.163 219 I HA -0.224 3.941 4.170 -0.008 0.000 0.243 219 I C 2.932 179.185 176.117 0.226 0.000 1.085 219 I CA 1.235 62.669 61.300 0.223 0.000 1.347 219 I CB -0.496 37.663 38.000 0.265 0.000 1.044 219 I HN 0.210 nan 8.210 nan 0.000 0.408 220 A N 1.753 124.726 122.820 0.255 0.000 1.858 220 A HA -0.255 4.060 4.320 -0.008 0.000 0.216 220 A C 2.354 179.981 177.584 0.072 0.000 1.190 220 A CA 2.181 54.330 52.037 0.187 0.000 0.617 220 A CB -0.645 18.502 19.000 0.245 0.000 0.827 220 A HN 0.540 nan 8.150 nan 0.000 0.443 221 K N -1.903 118.495 120.400 -0.004 0.000 2.097 221 K HA -0.171 4.144 4.320 -0.008 0.000 0.206 221 K C 1.737 178.196 176.600 -0.236 0.000 1.049 221 K CA 1.810 57.986 56.287 -0.185 0.000 0.933 221 K CB -0.547 31.747 32.500 -0.345 0.000 0.717 221 K HN 0.449 nan 8.250 nan 0.000 0.442 222 Y N 1.919 122.299 120.300 0.133 0.000 2.395 222 Y HA 0.045 4.592 4.550 -0.005 0.000 0.293 222 Y C 2.629 178.652 175.900 0.205 0.000 1.123 222 Y CA 0.920 59.142 58.100 0.204 0.000 1.227 222 Y CB 0.101 38.684 38.460 0.205 0.000 1.012 222 Y HN 0.096 nan 8.280 nan 0.000 0.552 223 S N 0.119 115.949 115.700 0.216 0.000 2.368 223 S HA -0.135 4.330 4.470 -0.008 0.000 0.224 223 S C 2.058 176.724 174.600 0.110 0.000 1.029 223 S CA 1.231 59.514 58.200 0.138 0.000 0.988 223 S CB -0.434 62.780 63.200 0.024 0.000 0.838 223 S HN 0.346 nan 8.310 nan 0.000 0.462 224 I N 1.361 121.971 120.570 0.067 0.000 2.179 224 I HA -0.189 3.976 4.170 -0.008 0.000 0.242 224 I C 2.439 178.593 176.117 0.062 0.000 1.088 224 I CA 0.983 62.310 61.300 0.046 0.000 1.357 224 I CB -0.395 37.638 38.000 0.055 0.000 1.051 224 I HN 0.204 nan 8.210 nan 0.000 0.409 225 S N -0.201 115.593 115.700 0.157 0.000 2.368 225 S HA -0.216 4.249 4.470 -0.008 0.000 0.225 225 S C 1.674 176.429 174.600 0.257 0.000 1.030 225 S CA 1.158 59.523 58.200 0.275 0.000 0.999 225 S CB -0.429 63.020 63.200 0.415 0.000 0.844 225 S HN 0.546 nan 8.310 nan 0.000 0.459 226 W N 2.116 123.519 121.300 0.172 0.000 2.355 226 W HA -0.069 4.587 4.660 -0.007 0.000 0.309 226 W C 1.638 178.255 176.519 0.164 0.000 1.206 226 W CA 1.017 58.502 57.345 0.234 0.000 1.284 226 W CB -0.394 29.207 29.460 0.235 0.000 1.145 226 W HN 0.286 nan 8.180 nan 0.000 0.502 227 L N 0.516 121.840 121.223 0.167 0.000 2.056 227 L HA -0.247 4.089 4.340 -0.008 0.000 0.207 227 L C 2.697 179.585 176.870 0.028 0.000 1.078 227 L CA 1.138 55.949 54.840 -0.050 0.000 0.749 227 L CB -0.975 40.773 42.059 -0.519 0.000 0.901 227 L HN -0.223 nan 8.230 nan 0.000 0.433 228 K N 0.211 120.626 120.400 0.025 0.000 2.032 228 K HA -0.220 4.095 4.320 -0.008 0.000 0.209 228 K C 2.241 178.756 176.600 -0.141 0.000 1.048 228 K CA 1.343 57.578 56.287 -0.087 0.000 0.927 228 K CB -0.343 31.673 32.500 -0.807 0.000 0.712 228 K HN 0.064 nan 8.250 nan 0.000 0.441 229 R N 0.277 120.620 120.500 -0.263 0.000 2.091 229 R HA -0.100 4.235 4.340 -0.008 0.000 0.238 229 R C 1.956 177.798 176.300 -0.763 0.000 1.136 229 R CA 1.617 57.381 56.100 -0.560 0.000 0.959 229 R CB -0.333 29.419 30.300 -0.913 0.000 0.856 229 R HN 0.133 nan 8.270 nan 0.000 0.437 230 F N -1.356 118.451 119.950 -0.239 0.000 2.553 230 F HA 0.305 4.830 4.527 -0.002 0.000 0.282 230 F C 1.927 177.668 175.800 -0.099 0.000 1.089 230 F CA 0.028 57.893 58.000 -0.224 0.000 1.411 230 F CB -0.099 38.666 39.000 -0.393 0.000 1.125 230 F HN -0.118 nan 8.300 nan 0.000 0.610 231 I N 0.137 120.769 120.570 0.103 0.000 2.353 231 I HA -0.187 3.978 4.170 -0.008 0.000 0.248 231 I C 1.042 177.192 176.117 0.055 0.000 1.119 231 I CA 1.371 62.725 61.300 0.091 0.000 1.417 231 I CB -0.257 37.834 38.000 0.152 0.000 1.078 231 I HN 0.021 nan 8.210 nan 0.000 0.421 232 D N 0.104 120.556 120.400 0.088 0.000 2.349 232 D HA 0.065 4.700 4.640 -0.008 0.000 0.214 232 D C 0.731 177.110 176.300 0.133 0.000 1.063 232 D CA 0.230 54.285 54.000 0.092 0.000 0.847 232 D CB 0.369 41.228 40.800 0.099 0.000 0.933 232 D HN -0.040 nan 8.370 nan 0.000 0.513 233 S N 0.867 116.599 115.700 0.053 0.000 3.581 233 S HA -0.205 4.261 4.470 -0.008 0.000 0.354 233 S C -0.064 174.549 174.600 0.022 0.000 1.059 233 S CA 0.549 58.767 58.200 0.029 0.000 1.060 233 S CB -1.112 62.162 63.200 0.123 0.000 0.908 233 S HN 0.347 nan 8.310 nan 0.000 0.475 234 D N 1.875 122.284 120.400 0.014 0.000 2.422 234 D HA 0.301 4.936 4.640 -0.008 0.000 0.227 234 D C 1.410 177.772 176.300 0.102 0.000 1.190 234 D CA 0.403 54.463 54.000 0.101 0.000 0.905 234 D CB 0.749 41.652 40.800 0.172 0.000 1.034 234 D HN 0.431 nan 8.370 nan 0.000 0.507 235 T N 1.065 115.652 114.554 0.055 0.000 3.113 235 T HA -0.048 4.297 4.350 -0.008 0.000 0.263 235 T C 1.565 176.284 174.700 0.032 0.000 1.143 235 T CA 0.391 62.504 62.100 0.023 0.000 1.090 235 T CB -0.050 68.820 68.868 0.002 0.000 0.922 235 T HN 0.309 nan 8.240 nan 0.000 0.521 236 R N -0.449 120.094 120.500 0.073 0.000 2.237 236 R HA 0.049 4.384 4.340 -0.008 0.000 0.219 236 R C 1.066 177.285 176.300 -0.135 0.000 1.080 236 R CA 0.992 57.071 56.100 -0.036 0.000 0.995 236 R CB -0.318 29.957 30.300 -0.042 0.000 0.875 236 R HN 0.491 nan 8.270 nan 0.000 0.462 237 Y N -0.335 119.997 120.300 0.054 0.000 2.457 237 Y HA 0.045 4.598 4.550 0.005 0.000 0.263 237 Y C 1.988 177.940 175.900 0.086 0.000 1.164 237 Y CA 0.015 58.228 58.100 0.188 0.000 1.274 237 Y CB 0.333 38.926 38.460 0.222 0.000 1.097 237 Y HN -0.019 nan 8.280 nan 0.000 0.523 238 E N 1.416 121.663 120.200 0.078 0.000 2.160 238 E HA -0.270 4.075 4.350 -0.008 0.000 0.195 238 E C 2.020 178.605 176.600 -0.024 0.000 0.991 238 E CA 1.770 58.205 56.400 0.057 0.000 0.810 238 E CB -0.106 29.605 29.700 0.019 0.000 0.742 238 E HN 0.671 nan 8.360 nan 0.000 0.466 239 Q N -0.866 118.788 119.800 -0.243 0.000 2.297 239 Q HA -0.174 4.162 4.340 -0.008 0.000 0.208 239 Q C 1.341 177.106 176.000 -0.391 0.000 0.981 239 Q CA 1.437 57.007 55.803 -0.389 0.000 0.876 239 Q CB -0.441 27.927 28.738 -0.616 0.000 0.921 239 Q HN 0.344 nan 8.270 nan 0.000 0.446 240 F N 0.340 120.347 119.950 0.095 0.000 2.615 240 F HA 0.196 4.712 4.527 -0.018 0.000 0.297 240 F C 1.589 177.535 175.800 0.244 0.000 1.124 240 F CA 0.392 58.473 58.000 0.135 0.000 1.451 240 F CB 0.161 39.231 39.000 0.117 0.000 1.103 240 F HN -0.004 nan 8.300 nan 0.000 0.569 241 L N -2.212 119.235 121.223 0.374 0.000 2.537 241 L HA 0.185 4.520 4.340 -0.008 0.000 0.224 241 L C -0.014 176.987 176.870 0.218 0.000 1.065 241 L CA 0.236 55.335 54.840 0.431 0.000 0.860 241 L CB 0.323 42.772 42.059 0.650 0.000 1.086 241 L HN -0.058 nan 8.230 nan 0.000 0.482 242 c N 0.739 119.400 118.600 0.101 0.000 2.481 242 c HA 0.479 5.044 4.570 -0.008 0.000 0.324 242 c C -2.194 171.882 174.090 -0.024 0.000 1.170 242 c CA -1.357 54.972 56.329 -0.000 0.000 1.361 242 c CB 1.810 44.270 42.510 -0.083 0.000 1.977 242 c HN 0.074 nan 8.230 nan 0.000 0.459 243 P HA 0.234 nan 4.420 nan 0.000 0.270 243 P C -0.187 177.089 177.300 -0.040 0.000 1.223 243 P CA -0.002 63.084 63.100 -0.023 0.000 0.785 243 P CB 0.463 32.152 31.700 -0.019 0.000 0.923 244 I N -1.254 119.283 120.570 -0.055 0.000 2.813 244 I HA 0.185 4.350 4.170 -0.008 0.000 0.287 244 I C -2.209 173.749 176.117 -0.265 0.000 1.196 244 I CA -2.007 59.164 61.300 -0.215 0.000 1.421 244 I CB -1.010 36.920 38.000 -0.116 0.000 1.365 244 I HN 0.136 nan 8.210 nan 0.000 0.591 245 P HA 0.199 nan 4.420 nan 0.000 0.267 245 P C -0.764 176.435 177.300 -0.167 0.000 1.200 245 P CA -0.158 62.778 63.100 -0.274 0.000 0.772 245 P CB 0.485 31.978 31.700 -0.344 0.000 0.855 246 R N 2.680 123.145 120.500 -0.057 0.000 2.528 246 R HA 0.442 4.777 4.340 -0.008 0.000 0.271 246 R C -2.018 174.284 176.300 0.004 0.000 1.056 246 R CA -1.753 54.338 56.100 -0.014 0.000 1.117 246 R CB -0.897 29.405 30.300 0.002 0.000 1.085 246 R HN 0.368 nan 8.270 nan 0.000 0.530 247 P HA 0.060 nan 4.420 nan 0.000 0.266 247 P C -0.860 176.453 177.300 0.023 0.000 1.195 247 P CA 0.173 63.287 63.100 0.023 0.000 0.768 247 P CB 0.894 32.608 31.700 0.024 0.000 0.838 248 S N 1.212 116.926 115.700 0.025 0.000 2.929 248 S HA 0.288 4.753 4.470 -0.008 0.000 0.311 248 S C 0.736 175.351 174.600 0.025 0.000 1.213 248 S CA -0.863 57.354 58.200 0.028 0.000 0.908 248 S CB 0.266 63.490 63.200 0.040 0.000 1.287 248 S HN 0.272 nan 8.310 nan 0.000 0.594 249 L N 1.175 122.414 121.223 0.026 0.000 2.046 249 L HA -0.036 4.299 4.340 -0.008 0.000 0.208 249 L C 2.618 179.501 176.870 0.021 0.000 1.077 249 L CA 2.318 57.170 54.840 0.021 0.000 0.747 249 L CB -0.590 41.481 42.059 0.020 0.000 0.896 249 L HN 1.067 nan 8.230 nan 0.000 0.432 250 T N -3.516 111.057 114.554 0.031 0.000 3.037 250 T HA 0.204 4.549 4.350 -0.008 0.000 0.252 250 T C 0.750 175.466 174.700 0.025 0.000 1.073 250 T CA -0.145 61.974 62.100 0.032 0.000 1.091 250 T CB -0.033 68.866 68.868 0.053 0.000 0.935 250 T HN 0.106 nan 8.240 nan 0.000 0.488 251 I N 1.819 122.404 120.570 0.026 0.000 2.330 251 I HA 0.545 4.710 4.170 -0.008 0.000 0.289 251 I C 1.337 177.452 176.117 -0.003 0.000 1.001 251 I CA -0.898 60.404 61.300 0.004 0.000 1.193 251 I CB 1.694 39.705 38.000 0.019 0.000 1.345 251 I HN 0.138 nan 8.210 nan 0.000 0.461 252 A N 5.199 128.005 122.820 -0.024 0.000 1.898 252 A HA 0.038 4.354 4.320 -0.008 0.000 0.214 252 A C 0.776 178.359 177.584 -0.002 0.000 1.183 252 A CA 1.064 53.095 52.037 -0.010 0.000 0.622 252 A CB 0.093 19.086 19.000 -0.013 0.000 0.824 252 A HN 0.777 nan 8.150 nan 0.000 0.444 253 E N -3.014 117.168 120.200 -0.029 0.000 2.390 253 E HA 0.504 4.849 4.350 -0.008 0.000 0.280 253 E C -2.248 174.329 176.600 -0.038 0.000 0.992 253 E CA -0.718 55.685 56.400 0.005 0.000 0.790 253 E CB 1.303 31.036 29.700 0.055 0.000 1.248 253 E HN 0.146 nan 8.360 nan 0.000 0.447 254 Y N 2.379 122.615 120.300 -0.107 0.000 2.401 254 Y HA 0.512 5.058 4.550 -0.007 0.000 0.330 254 Y C -1.430 174.435 175.900 -0.059 0.000 1.071 254 Y CA -0.563 57.443 58.100 -0.157 0.000 1.049 254 Y CB 1.470 39.825 38.460 -0.174 0.000 1.239 254 Y HN 0.548 nan 8.280 nan 0.000 0.437 255 R N 3.200 123.710 120.500 0.017 0.000 2.740 255 R HA 0.913 5.248 4.340 -0.008 0.000 0.282 255 R C -0.817 175.587 176.300 0.174 0.000 0.969 255 R CA -1.230 54.931 56.100 0.102 0.000 0.918 255 R CB 2.334 32.617 30.300 -0.028 0.000 1.175 255 R HN 0.888 nan 8.270 nan 0.000 0.464 256 G N -0.078 108.923 108.800 0.335 0.000 2.547 256 G HA2 0.311 4.266 3.960 -0.008 0.000 0.291 256 G HA3 0.311 4.266 3.960 -0.008 0.000 0.291 256 G C -1.232 173.877 174.900 0.349 0.000 1.471 256 G CA -0.692 44.666 45.100 0.430 0.000 0.798 256 G HN 0.463 nan 8.290 nan 0.000 0.504 257 T N -1.852 112.921 114.554 0.365 0.000 2.753 257 T HA 0.602 4.947 4.350 -0.008 0.000 0.297 257 T C -0.345 174.454 174.700 0.164 0.000 0.981 257 T CA -0.624 61.627 62.100 0.251 0.000 0.956 257 T CB 0.613 69.641 68.868 0.266 0.000 0.936 257 T HN 0.639 nan 8.240 nan 0.000 0.463 258 c N 5.189 123.825 118.600 0.060 0.000 2.712 258 c HA 0.783 5.348 4.570 -0.008 0.000 0.308 258 c C -1.841 172.239 174.090 -0.016 0.000 1.201 258 c CA -1.107 55.171 56.329 -0.085 0.000 1.554 258 c CB 1.482 43.958 42.510 -0.058 0.000 2.117 258 c HN 0.913 nan 8.230 nan 0.000 0.480 259 P HA 0.359 nan 4.420 nan 0.000 0.276 259 P C -0.906 176.368 177.300 -0.043 0.000 1.244 259 P CA -0.144 62.904 63.100 -0.088 0.000 0.801 259 P CB 0.392 32.077 31.700 -0.025 0.000 1.006 260 H N -0.746 118.400 119.070 0.128 0.000 2.690 260 H HA 0.205 4.755 4.556 -0.010 0.000 0.365 260 H C 1.269 176.667 175.328 0.117 0.000 1.142 260 H CA 0.280 56.426 56.048 0.162 0.000 1.417 260 H CB 0.698 30.583 29.762 0.205 0.000 1.446 260 H HN 0.468 nan 8.280 nan 0.000 0.599 261 T N -1.701 113.014 114.554 0.269 0.000 3.010 261 T HA 0.148 4.493 4.350 -0.008 0.000 0.257 261 T C 0.849 175.641 174.700 0.153 0.000 1.020 261 T CA -0.398 61.800 62.100 0.164 0.000 0.938 261 T CB 0.261 69.203 68.868 0.124 0.000 1.049 261 T HN 0.332 nan 8.240 nan 0.000 0.522 262 S N 0.000 115.827 115.700 0.211 0.000 2.498 262 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 262 S CA 0.000 58.312 58.200 0.187 0.000 1.107 262 S CB 0.000 63.399 63.200 0.332 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517