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 2ux4_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.518 177.584 -0.110 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 1.015 122.158 121.223 -0.133 0.000 2.365 2 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 2 L C -0.050 176.690 176.870 -0.216 0.000 1.000 2 L CA -0.379 54.351 54.840 -0.183 0.000 0.819 2 L CB 1.746 43.696 42.059 -0.182 0.000 1.284 2 L HN 0.328 nan 8.230 nan 0.000 0.418 3 L N 1.349 122.386 121.223 -0.311 0.000 2.482 3 L HA 0.082 4.422 4.340 -0.000 0.000 0.273 3 L C 1.643 178.229 176.870 -0.472 0.000 1.228 3 L CA 0.312 54.870 54.840 -0.469 0.000 0.827 3 L CB 0.661 42.234 42.059 -0.809 0.000 1.099 3 L HN 0.929 nan 8.230 nan 0.000 0.494 4 S N 1.291 116.746 115.700 -0.408 0.000 2.440 4 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 4 S C 1.170 175.715 174.600 -0.092 0.000 1.010 4 S CA 1.331 59.422 58.200 -0.182 0.000 0.972 4 S CB -0.449 62.722 63.200 -0.049 0.000 0.774 4 S HN 0.638 nan 8.310 nan 0.000 0.501 5 F N 0.343 120.309 119.950 0.027 0.000 2.653 5 F HA 0.573 5.100 4.527 -0.000 0.000 0.304 5 F C 1.670 177.546 175.800 0.127 0.000 1.092 5 F CA -0.682 57.358 58.000 0.066 0.000 1.279 5 F CB -0.414 38.649 39.000 0.104 0.000 1.044 5 F HN 0.235 nan 8.300 nan 0.000 0.564 6 E N 1.437 121.618 120.200 -0.032 0.000 2.112 6 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 6 E C 2.370 179.022 176.600 0.086 0.000 0.979 6 E CA 0.544 56.986 56.400 0.069 0.000 0.814 6 E CB -0.071 29.524 29.700 -0.175 0.000 0.762 6 E HN 0.424 nan 8.360 nan 0.000 0.460 7 R N 1.106 121.588 120.500 -0.030 0.000 2.091 7 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 7 R C 2.336 178.591 176.300 -0.074 0.000 1.136 7 R CA 2.087 58.139 56.100 -0.080 0.000 0.959 7 R CB -0.202 30.048 30.300 -0.084 0.000 0.856 7 R HN 0.166 nan 8.270 nan 0.000 0.437 8 K N -1.068 119.258 120.400 -0.122 0.000 2.281 8 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 8 K C 1.249 177.691 176.600 -0.263 0.000 1.046 8 K CA 1.664 57.806 56.287 -0.242 0.000 0.938 8 K CB -0.312 31.961 32.500 -0.378 0.000 0.737 8 K HN 0.300 nan 8.250 nan 0.000 0.458 9 Y N 1.155 121.468 120.300 0.022 0.000 2.490 9 Y HA 0.167 4.717 4.550 0.000 0.000 0.285 9 Y C 0.981 176.921 175.900 0.067 0.000 1.117 9 Y CA -0.093 58.035 58.100 0.048 0.000 1.262 9 Y CB 0.224 38.726 38.460 0.069 0.000 1.043 9 Y HN -0.140 nan 8.280 nan 0.000 0.553 10 R N 2.014 122.579 120.500 0.109 0.000 4.860 10 R HA 0.127 4.467 4.340 -0.000 0.000 0.191 10 R C -0.237 176.167 176.300 0.173 0.000 1.936 10 R CA -0.113 56.002 56.100 0.025 0.000 1.609 10 R CB -0.788 29.223 30.300 -0.481 0.000 1.392 10 R HN 0.103 nan 8.270 nan 0.000 0.844 11 V N -1.446 118.608 119.914 0.233 0.000 3.134 11 V HA 0.517 4.637 4.120 -0.000 0.000 0.313 11 V C -2.067 174.185 176.094 0.264 0.000 1.069 11 V CA -2.422 59.995 62.300 0.195 0.000 1.048 11 V CB 0.846 32.744 31.823 0.126 0.000 1.119 11 V HN 0.156 nan 8.190 nan 0.000 0.461 12 P HA 0.592 nan 4.420 nan 0.000 0.274 12 P C 0.169 177.550 177.300 0.135 0.000 1.237 12 P CA 1.008 64.217 63.100 0.182 0.000 0.793 12 P CB 0.805 32.588 31.700 0.139 0.000 0.977 13 G N -0.680 108.191 108.800 0.117 0.000 2.515 13 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 13 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 13 G C 0.194 175.137 174.900 0.071 0.000 1.274 13 G CA 0.256 45.409 45.100 0.088 0.000 0.874 13 G HN 1.062 nan 8.290 nan 0.000 0.631 14 G N -1.816 107.026 108.800 0.070 0.000 2.213 14 G HA2 0.195 4.155 3.960 -0.000 0.000 0.226 14 G HA3 0.195 4.155 3.960 -0.000 0.000 0.226 14 G C 1.212 176.166 174.900 0.091 0.000 0.992 14 G CA 1.264 46.403 45.100 0.065 0.000 0.632 14 G HN 2.823 nan 8.290 nan 0.000 0.511 15 T N -0.513 114.108 114.554 0.112 0.000 2.903 15 T HA 0.552 4.902 4.350 -0.000 0.000 0.314 15 T C 1.342 176.132 174.700 0.150 0.000 1.078 15 T CA 0.216 62.411 62.100 0.158 0.000 1.114 15 T CB 1.414 70.378 68.868 0.160 0.000 0.987 15 T HN 0.168 nan 8.240 nan 0.000 0.548 16 L N 2.009 123.358 121.223 0.209 0.000 2.316 16 L HA 0.422 4.762 4.340 -0.000 0.000 0.207 16 L C 0.539 177.479 176.870 0.117 0.000 1.070 16 L CA 0.713 55.671 54.840 0.198 0.000 0.820 16 L CB -0.124 42.133 42.059 0.331 0.000 0.992 16 L HN 0.644 nan 8.230 nan 0.000 0.466 17 V N -1.340 118.608 119.914 0.056 0.000 2.709 17 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 17 V C 0.675 176.713 176.094 -0.093 0.000 1.062 17 V CA -0.077 62.123 62.300 -0.167 0.000 0.901 17 V CB 1.494 32.947 31.823 -0.617 0.000 1.003 17 V HN 0.402 nan 8.190 nan 0.000 0.425 18 G N 2.950 111.701 108.800 -0.081 0.000 2.176 18 G HA2 0.068 4.028 3.960 -0.000 0.000 0.232 18 G HA3 0.068 4.028 3.960 -0.000 0.000 0.232 18 G C 1.077 175.984 174.900 0.012 0.000 0.986 18 G CA 0.527 45.634 45.100 0.011 0.000 0.643 18 G HN 2.231 nan 8.290 nan 0.000 0.522 19 G N 1.184 109.996 108.800 0.020 0.000 2.651 19 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.315 19 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.315 19 G C 0.927 175.852 174.900 0.041 0.000 1.258 19 G CA 1.652 46.767 45.100 0.026 0.000 1.002 19 G HN 2.074 nan 8.290 nan 0.000 0.551 20 N N 1.227 119.941 118.700 0.023 0.000 2.398 20 N HA 0.247 4.987 4.740 -0.000 0.000 0.188 20 N C 2.124 177.634 175.510 0.001 0.000 1.122 20 N CA 1.185 54.259 53.050 0.040 0.000 0.866 20 N CB 0.016 38.534 38.487 0.051 0.000 0.970 20 N HN 0.612 nan 8.380 nan 0.000 0.462 21 L N -0.845 120.317 121.223 -0.101 0.000 2.021 21 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 21 L C 0.591 177.196 176.870 -0.441 0.000 1.074 21 L CA 1.744 56.372 54.840 -0.353 0.000 0.760 21 L CB -0.181 41.528 42.059 -0.585 0.000 0.889 21 L HN 0.188 nan 8.230 nan 0.000 0.433 22 F N -2.222 117.729 119.950 0.001 0.000 2.698 22 F HA 0.156 4.683 4.527 0.000 0.000 0.304 22 F C 0.424 175.887 175.800 -0.562 0.000 1.108 22 F CA -0.765 57.071 58.000 -0.274 0.000 1.263 22 F CB 0.097 38.886 39.000 -0.352 0.000 1.013 22 F HN -0.109 nan 8.300 nan 0.000 0.532 23 D N 2.481 122.864 120.400 -0.028 0.000 2.545 23 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 23 D C -0.494 175.851 176.300 0.074 0.000 1.150 23 D CA 0.400 54.395 54.000 -0.008 0.000 1.046 23 D CB -0.504 40.370 40.800 0.124 0.000 1.098 23 D HN 0.200 nan 8.370 nan 0.000 0.502 24 F N -0.508 119.309 119.950 -0.222 0.000 2.877 24 F HA 0.633 5.160 4.527 -0.000 0.000 0.319 24 F C -1.391 174.270 175.800 -0.232 0.000 1.174 24 F CA -1.564 56.414 58.000 -0.037 0.000 0.903 24 F CB 0.888 39.950 39.000 0.103 0.000 1.357 24 F HN -0.125 nan 8.300 nan 0.000 0.472 25 W N 0.389 121.919 121.300 0.384 0.000 2.736 25 W HA 0.752 5.412 4.660 -0.000 0.000 0.355 25 W C -1.468 175.237 176.519 0.310 0.000 1.102 25 W CA -1.303 56.198 57.345 0.261 0.000 1.164 25 W CB 2.160 31.757 29.460 0.228 0.000 1.422 25 W HN 0.345 nan 8.180 nan 0.000 0.572 26 V N 1.941 122.145 119.914 0.484 0.000 2.398 26 V HA 0.458 4.578 4.120 -0.000 0.000 0.282 26 V C 0.677 176.988 176.094 0.363 0.000 1.014 26 V CA 0.394 62.910 62.300 0.359 0.000 0.838 26 V CB 0.581 32.566 31.823 0.272 0.000 1.018 26 V HN 0.977 nan 8.190 nan 0.000 0.432 27 G N 7.691 116.641 108.800 0.249 0.000 2.591 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.298 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.298 27 G C -0.919 174.054 174.900 0.122 0.000 1.195 27 G CA 0.530 45.723 45.100 0.155 0.000 0.989 27 G HN 0.571 nan 8.290 nan 0.000 0.551 28 P HA 0.190 nan 4.420 nan 0.000 0.224 28 P C 0.632 177.983 177.300 0.086 0.000 1.157 28 P CA 0.663 63.706 63.100 -0.095 0.000 0.799 28 P CB -0.007 31.489 31.700 -0.340 0.000 0.809 29 F N 0.338 120.445 119.950 0.260 0.000 2.506 29 F HA 0.141 4.668 4.527 -0.000 0.000 0.371 29 F C 1.256 177.202 175.800 0.244 0.000 1.078 29 F CA -0.591 57.542 58.000 0.221 0.000 1.195 29 F CB -0.529 38.548 39.000 0.127 0.000 1.099 29 F HN -0.096 nan 8.300 nan 0.000 0.548 30 Y N 3.557 123.957 120.300 0.167 0.000 2.457 30 Y HA 0.287 4.837 4.550 -0.000 0.000 0.341 30 Y C 0.387 176.136 175.900 -0.251 0.000 1.240 30 Y CA -0.317 57.580 58.100 -0.339 0.000 1.437 30 Y CB 0.682 38.905 38.460 -0.395 0.000 1.328 30 Y HN 0.439 nan 8.280 nan 0.000 0.588 31 V N 3.292 122.383 119.914 -1.373 0.000 3.355 31 V HA 0.461 4.581 4.120 -0.000 0.000 0.210 31 V C 0.922 176.349 176.094 -1.111 0.000 1.157 31 V CA 0.377 62.068 62.300 -1.015 0.000 1.336 31 V CB -0.954 30.289 31.823 -0.967 0.000 1.317 31 V HN 1.255 nan 8.190 nan 0.000 0.503 32 G N -0.415 107.657 108.800 -1.213 0.000 2.880 32 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.617 32 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.617 32 G C 0.084 174.734 174.900 -0.416 0.000 1.493 32 G CA 0.348 45.137 45.100 -0.519 0.000 0.916 32 G HN 0.542 nan 8.290 nan 0.000 0.553 33 F N 0.434 120.118 119.950 -0.442 0.000 2.115 33 F HA -0.020 4.507 4.527 0.000 0.000 0.300 33 F C 2.346 177.702 175.800 -0.741 0.000 1.092 33 F CA 2.802 60.305 58.000 -0.828 0.000 1.245 33 F CB -0.268 38.281 39.000 -0.751 0.000 0.995 33 F HN 0.333 nan 8.300 nan 0.000 0.481 34 F N 0.106 119.931 119.950 -0.210 0.000 2.661 34 F HA 0.155 4.682 4.527 -0.000 0.000 0.298 34 F C 2.494 178.172 175.800 -0.203 0.000 1.137 34 F CA 0.773 58.662 58.000 -0.185 0.000 1.454 34 F CB -1.230 37.794 39.000 0.040 0.000 1.103 34 F HN 0.033 nan 8.300 nan 0.000 0.577 35 G N -0.151 108.543 108.800 -0.176 0.000 2.408 35 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 35 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 35 G C 1.775 176.542 174.900 -0.222 0.000 1.156 35 G CA 0.892 45.878 45.100 -0.191 0.000 0.793 35 G HN 0.214 nan 8.290 nan 0.000 0.535 36 V N 1.663 121.295 119.914 -0.469 0.000 2.307 36 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 36 V C 3.322 179.193 176.094 -0.372 0.000 1.045 36 V CA 1.983 63.991 62.300 -0.486 0.000 1.024 36 V CB -0.905 30.405 31.823 -0.855 0.000 0.651 36 V HN 0.446 nan 8.190 nan 0.000 0.449 37 A N -0.030 122.449 122.820 -0.569 0.000 1.883 37 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 37 A C 2.409 180.020 177.584 0.045 0.000 1.186 37 A CA 2.636 54.451 52.037 -0.371 0.000 0.624 37 A CB -1.139 17.684 19.000 -0.294 0.000 0.822 37 A HN 0.500 nan 8.150 nan 0.000 0.444 38 T N -0.769 113.888 114.554 0.172 0.000 2.665 38 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 38 T C 1.619 176.442 174.700 0.204 0.000 1.035 38 T CA 1.729 64.006 62.100 0.295 0.000 1.151 38 T CB -0.444 68.641 68.868 0.361 0.000 0.862 38 T HN 0.487 nan 8.240 nan 0.000 0.438 39 F N 1.096 121.050 119.950 0.007 0.000 2.102 39 F HA -0.056 4.471 4.527 0.000 0.000 0.298 39 F C 1.919 177.693 175.800 -0.044 0.000 1.105 39 F CA 1.070 59.051 58.000 -0.032 0.000 1.239 39 F CB -0.507 38.450 39.000 -0.071 0.000 0.991 39 F HN 0.164 nan 8.300 nan 0.000 0.474 40 F N 0.113 119.986 119.950 -0.130 0.000 2.069 40 F HA -0.241 4.286 4.527 0.000 0.000 0.298 40 F C 1.947 177.555 175.800 -0.320 0.000 1.113 40 F CA 1.874 59.697 58.000 -0.295 0.000 1.214 40 F CB -0.967 37.781 39.000 -0.419 0.000 0.978 40 F HN -0.032 nan 8.300 nan 0.000 0.474 41 F N 0.852 120.724 119.950 -0.129 0.000 2.095 41 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 41 F C 2.664 178.246 175.800 -0.363 0.000 1.104 41 F CA 1.365 59.208 58.000 -0.262 0.000 1.232 41 F CB -1.627 37.312 39.000 -0.101 0.000 0.987 41 F HN 0.103 nan 8.300 nan 0.000 0.475 42 A N -0.172 122.577 122.820 -0.118 0.000 1.902 42 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 42 A C 2.420 179.807 177.584 -0.329 0.000 1.181 42 A CA 1.843 53.748 52.037 -0.219 0.000 0.623 42 A CB -1.311 17.585 19.000 -0.172 0.000 0.818 42 A HN 0.310 nan 8.150 nan 0.000 0.443 43 A N -0.438 122.085 122.820 -0.494 0.000 1.873 43 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 43 A C 2.204 179.548 177.584 -0.400 0.000 1.186 43 A CA 1.389 53.108 52.037 -0.531 0.000 0.616 43 A CB -0.639 17.876 19.000 -0.808 0.000 0.823 43 A HN 0.485 nan 8.150 nan 0.000 0.442 44 L N -0.551 120.381 121.223 -0.484 0.000 2.012 44 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 44 L C 2.633 179.347 176.870 -0.260 0.000 1.073 44 L CA 1.716 56.308 54.840 -0.412 0.000 0.748 44 L CB -0.840 40.855 42.059 -0.606 0.000 0.891 44 L HN 0.493 nan 8.230 nan 0.000 0.431 45 G N 0.043 108.687 108.800 -0.259 0.000 2.446 45 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 45 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 45 G C 1.500 176.302 174.900 -0.164 0.000 1.168 45 G CA 1.028 46.001 45.100 -0.212 0.000 0.771 45 G HN 0.403 nan 8.290 nan 0.000 0.551 46 I N 0.349 120.817 120.570 -0.170 0.000 2.315 46 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 46 I C 2.609 178.697 176.117 -0.049 0.000 1.117 46 I CA 0.481 61.716 61.300 -0.109 0.000 1.404 46 I CB -0.129 37.796 38.000 -0.125 0.000 1.071 46 I HN 0.138 nan 8.210 nan 0.000 0.419 47 I N 0.422 120.944 120.570 -0.079 0.000 2.163 47 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 47 I C 2.403 178.553 176.117 0.055 0.000 1.085 47 I CA 1.622 62.906 61.300 -0.028 0.000 1.347 47 I CB -0.248 37.697 38.000 -0.093 0.000 1.044 47 I HN 0.183 nan 8.210 nan 0.000 0.408 48 L N 0.064 121.309 121.223 0.036 0.000 2.093 48 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 48 L C 2.492 179.423 176.870 0.102 0.000 1.085 48 L CA 1.350 56.266 54.840 0.127 0.000 0.755 48 L CB -0.458 41.634 42.059 0.056 0.000 0.904 48 L HN 0.221 nan 8.230 nan 0.000 0.435 49 I N 0.067 120.656 120.570 0.032 0.000 2.163 49 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 49 I C 2.809 178.959 176.117 0.055 0.000 1.085 49 I CA 1.338 62.653 61.300 0.025 0.000 1.347 49 I CB -0.467 37.532 38.000 -0.001 0.000 1.044 49 I HN 0.205 nan 8.210 nan 0.000 0.408 50 A N -0.012 122.880 122.820 0.120 0.000 1.933 50 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 50 A C 2.132 179.799 177.584 0.138 0.000 1.175 50 A CA 1.413 53.566 52.037 0.192 0.000 0.628 50 A CB -1.085 18.137 19.000 0.371 0.000 0.814 50 A HN 0.653 nan 8.150 nan 0.000 0.444 51 W N 0.948 122.228 121.300 -0.033 0.000 2.358 51 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 51 W C 2.687 179.144 176.519 -0.103 0.000 1.208 51 W CA 1.281 58.591 57.345 -0.058 0.000 1.274 51 W CB -0.886 28.551 29.460 -0.039 0.000 1.138 51 W HN 0.335 nan 8.180 nan 0.000 0.515 52 S N 0.024 115.700 115.700 -0.039 0.000 2.382 52 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 52 S C 2.063 176.556 174.600 -0.178 0.000 1.027 52 S CA 1.911 60.007 58.200 -0.172 0.000 0.991 52 S CB -0.678 62.461 63.200 -0.102 0.000 0.823 52 S HN 0.231 nan 8.310 nan 0.000 0.469 53 A N 0.600 123.293 122.820 -0.211 0.000 1.930 53 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 53 A C 2.325 179.623 177.584 -0.476 0.000 1.175 53 A CA 1.602 53.418 52.037 -0.368 0.000 0.627 53 A CB -0.933 17.735 19.000 -0.553 0.000 0.815 53 A HN 0.443 nan 8.150 nan 0.000 0.443 54 V N 0.190 119.849 119.914 -0.425 0.000 2.343 54 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 54 V C 2.525 178.526 176.094 -0.154 0.000 1.051 54 V CA 1.971 64.109 62.300 -0.271 0.000 1.036 54 V CB -0.628 31.193 31.823 -0.004 0.000 0.654 54 V HN 0.584 nan 8.190 nan 0.000 0.451 55 L N -0.484 120.643 121.223 -0.160 0.000 2.156 55 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 55 L C 2.518 179.309 176.870 -0.131 0.000 1.095 55 L CA 1.540 56.284 54.840 -0.160 0.000 0.770 55 L CB -0.524 41.370 42.059 -0.274 0.000 0.914 55 L HN 0.404 nan 8.230 nan 0.000 0.439 56 Q N 0.653 120.371 119.800 -0.137 0.000 2.311 56 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 56 Q C 1.177 177.123 176.000 -0.091 0.000 0.954 56 Q CA 0.844 56.593 55.803 -0.089 0.000 0.885 56 Q CB 0.261 28.959 28.738 -0.065 0.000 0.963 56 Q HN 0.490 nan 8.270 nan 0.000 0.471 57 G N 0.671 109.388 108.800 -0.140 0.000 2.171 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.238 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.238 57 G C -0.127 174.699 174.900 -0.125 0.000 1.039 57 G CA 0.533 45.561 45.100 -0.120 0.000 0.759 57 G HN 0.451 nan 8.290 nan 0.000 0.501 58 T N -2.414 112.012 114.554 -0.213 0.000 2.889 58 T HA 0.548 4.898 4.350 -0.000 0.000 0.315 58 T C -0.131 174.408 174.700 -0.268 0.000 1.291 58 T CA -0.171 61.842 62.100 -0.145 0.000 1.028 58 T CB 1.032 69.884 68.868 -0.026 0.000 1.235 58 T HN 0.316 nan 8.240 nan 0.000 0.491 59 W N 1.673 123.001 121.300 0.047 0.000 2.998 59 W HA 0.395 5.055 4.660 -0.000 0.000 0.336 59 W C 1.059 177.606 176.519 0.046 0.000 1.112 59 W CA -0.652 56.719 57.345 0.043 0.000 1.682 59 W CB 0.587 30.069 29.460 0.037 0.000 1.065 59 W HN 0.497 nan 8.180 nan 0.000 0.570 60 N N 2.322 121.163 118.700 0.236 0.000 2.411 60 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 60 N C -1.712 173.897 175.510 0.166 0.000 1.266 60 N CA -0.437 52.720 53.050 0.178 0.000 0.889 60 N CB 1.345 39.915 38.487 0.137 0.000 1.069 60 N HN -0.090 nan 8.380 nan 0.000 0.476 61 P HA -0.060 nan 4.420 nan 0.000 0.223 61 P C 0.657 178.044 177.300 0.146 0.000 1.151 61 P CA 1.117 64.299 63.100 0.137 0.000 0.787 61 P CB 0.319 32.087 31.700 0.113 0.000 0.788 62 Q N -1.139 118.774 119.800 0.188 0.000 2.432 62 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 62 Q C 1.617 177.785 176.000 0.280 0.000 0.945 62 Q CA 0.722 56.701 55.803 0.293 0.000 0.924 62 Q CB -0.039 28.898 28.738 0.332 0.000 1.016 62 Q HN 0.372 nan 8.270 nan 0.000 0.503 63 L N -0.395 120.938 121.223 0.183 0.000 2.537 63 L HA 0.219 4.559 4.340 -0.000 0.000 0.224 63 L C 0.719 177.657 176.870 0.115 0.000 1.065 63 L CA -0.199 54.730 54.840 0.148 0.000 0.860 63 L CB 0.418 42.542 42.059 0.108 0.000 1.086 63 L HN 0.073 nan 8.230 nan 0.000 0.482 64 I N 0.679 121.304 120.570 0.091 0.000 2.741 64 I HA -0.082 4.088 4.170 -0.000 0.000 0.288 64 I C 0.478 176.616 176.117 0.035 0.000 1.192 64 I CA 0.888 62.215 61.300 0.045 0.000 1.426 64 I CB 0.495 38.519 38.000 0.040 0.000 1.367 64 I HN 0.015 nan 8.210 nan 0.000 0.563 65 S N 5.419 121.115 115.700 -0.006 0.000 2.614 65 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 65 S C -0.878 173.603 174.600 -0.199 0.000 1.161 65 S CA -0.632 57.487 58.200 -0.135 0.000 0.969 65 S CB 1.328 64.400 63.200 -0.214 0.000 1.059 65 S HN 0.254 nan 8.310 nan 0.000 0.482 66 V N 6.096 125.890 119.914 -0.199 0.000 2.313 66 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 66 V C -1.146 174.838 176.094 -0.183 0.000 1.017 66 V CA -0.560 61.690 62.300 -0.083 0.000 0.823 66 V CB 0.199 32.068 31.823 0.077 0.000 1.010 66 V HN 0.841 nan 8.190 nan 0.000 0.443 67 Y N 6.573 126.836 120.300 -0.061 0.000 2.310 67 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 67 Y C -1.720 173.896 175.900 -0.474 0.000 1.151 67 Y CA -2.550 55.405 58.100 -0.242 0.000 1.195 67 Y CB 1.092 39.450 38.460 -0.171 0.000 1.210 67 Y HN 0.418 nan 8.280 nan 0.000 0.483 68 P HA 0.078 nan 4.420 nan 0.000 0.273 68 P C -2.641 174.375 177.300 -0.473 0.000 1.250 68 P CA -1.483 60.908 63.100 -1.181 0.000 0.793 68 P CB -0.020 30.674 31.700 -1.677 0.000 1.011 69 P HA 0.014 nan 4.420 nan 0.000 0.265 69 P C 0.010 177.253 177.300 -0.095 0.000 1.187 69 P CA 0.472 63.423 63.100 -0.247 0.000 0.766 69 P CB -0.020 31.561 31.700 -0.198 0.000 0.820 70 A N 3.105 125.949 122.820 0.040 0.000 2.521 70 A HA -0.015 4.305 4.320 -0.000 0.000 0.237 70 A C 1.608 179.221 177.584 0.048 0.000 1.087 70 A CA 0.055 52.120 52.037 0.047 0.000 0.777 70 A CB -0.605 18.445 19.000 0.083 0.000 1.035 70 A HN 0.649 nan 8.150 nan 0.000 0.510 71 L N 0.284 121.452 121.223 -0.092 0.000 2.079 71 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 71 L C 2.644 179.459 176.870 -0.091 0.000 1.081 71 L CA 1.989 56.728 54.840 -0.169 0.000 0.752 71 L CB -0.566 41.344 42.059 -0.248 0.000 0.896 71 L HN 1.023 nan 8.230 nan 0.000 0.433 72 E N 0.119 120.262 120.200 -0.094 0.000 2.267 72 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 72 E C 1.784 178.264 176.600 -0.201 0.000 0.998 72 E CA 1.472 57.771 56.400 -0.169 0.000 0.830 72 E CB -0.329 29.227 29.700 -0.240 0.000 0.751 72 E HN 0.565 nan 8.360 nan 0.000 0.491 73 Y N 0.978 121.252 120.300 -0.044 0.000 2.516 73 Y HA 0.099 4.649 4.550 0.000 0.000 0.291 73 Y C 1.962 177.866 175.900 0.006 0.000 1.131 73 Y CA 0.712 58.811 58.100 -0.002 0.000 1.281 73 Y CB -0.115 38.363 38.460 0.031 0.000 1.013 73 Y HN 0.305 nan 8.280 nan 0.000 0.554 74 G N 0.853 109.698 108.800 0.076 0.000 2.622 74 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G C 0.384 175.235 174.900 -0.082 0.000 1.226 74 G CA 0.573 45.662 45.100 -0.019 0.000 0.997 74 G HN 0.255 nan 8.290 nan 0.000 0.551 75 L N 2.430 123.580 121.223 -0.121 0.000 2.928 75 L HA 0.534 4.874 4.340 -0.000 0.000 0.246 75 L C 1.412 178.444 176.870 0.270 0.000 1.239 75 L CA 0.213 54.895 54.840 -0.264 0.000 1.035 75 L CB -0.173 41.658 42.059 -0.381 0.000 1.360 75 L HN 0.737 nan 8.230 nan 0.000 0.529 76 G N -0.977 108.021 108.800 0.329 0.000 2.820 76 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 76 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 76 G C -0.186 174.901 174.900 0.311 0.000 1.323 76 G CA -0.444 44.843 45.100 0.311 0.000 1.055 76 G HN 0.101 nan 8.290 nan 0.000 0.520 77 G N -1.321 107.587 108.800 0.179 0.000 2.544 77 G HA2 0.613 4.573 3.960 -0.000 0.000 0.242 77 G HA3 0.613 4.573 3.960 -0.000 0.000 0.242 77 G C -0.088 174.817 174.900 0.008 0.000 1.247 77 G CA 0.715 45.855 45.100 0.067 0.000 0.840 77 G HN 1.122 nan 8.290 nan 0.000 0.578 78 A N 2.371 125.088 122.820 -0.172 0.000 2.413 78 A HA 0.865 5.185 4.320 -0.000 0.000 0.307 78 A C -2.573 174.864 177.584 -0.245 0.000 1.087 78 A CA -1.529 50.246 52.037 -0.437 0.000 0.750 78 A CB 1.438 19.912 19.000 -0.877 0.000 1.296 78 A HN 0.532 nan 8.150 nan 0.000 0.423 79 P HA 0.048 nan 4.420 nan 0.000 0.265 79 P C 0.883 178.082 177.300 -0.169 0.000 1.187 79 P CA -0.256 62.774 63.100 -0.117 0.000 0.766 79 P CB 0.328 31.990 31.700 -0.063 0.000 0.820 80 L N 3.719 124.849 121.223 -0.155 0.000 2.030 80 L HA -0.289 4.051 4.340 -0.000 0.000 0.222 80 L C 2.244 178.954 176.870 -0.265 0.000 1.082 80 L CA 2.669 57.377 54.840 -0.221 0.000 0.785 80 L CB -1.969 39.918 42.059 -0.286 0.000 0.895 80 L HN 0.492 nan 8.230 nan 0.000 0.439 81 A N -1.940 120.727 122.820 -0.254 0.000 2.209 81 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 81 A C 1.553 179.039 177.584 -0.162 0.000 1.158 81 A CA 0.866 52.763 52.037 -0.233 0.000 0.742 81 A CB -0.304 18.575 19.000 -0.203 0.000 0.790 81 A HN 0.406 nan 8.150 nan 0.000 0.472 82 K N -1.271 119.027 120.400 -0.170 0.000 3.084 82 K HA 0.401 4.721 4.320 -0.000 0.000 0.210 82 K C 0.580 177.019 176.600 -0.268 0.000 1.137 82 K CA 0.372 56.557 56.287 -0.170 0.000 1.010 82 K CB 0.451 32.877 32.500 -0.123 0.000 0.806 82 K HN 0.425 nan 8.250 nan 0.000 0.460 83 G N -0.506 108.173 108.800 -0.201 0.000 2.231 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 83 G C 0.912 175.727 174.900 -0.141 0.000 0.996 83 G CA -0.100 44.883 45.100 -0.194 0.000 0.645 83 G HN 0.465 nan 8.290 nan 0.000 0.498 84 G N 0.720 109.415 108.800 -0.176 0.000 2.403 84 G HA2 0.138 4.098 3.960 -0.000 0.000 0.216 84 G HA3 0.138 4.098 3.960 -0.000 0.000 0.216 84 G C 1.819 176.659 174.900 -0.100 0.000 1.154 84 G CA 1.230 46.245 45.100 -0.142 0.000 0.784 84 G HN 0.552 nan 8.290 nan 0.000 0.538 85 L N -1.196 119.962 121.223 -0.108 0.000 2.017 85 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 85 L C 2.587 179.429 176.870 -0.047 0.000 1.073 85 L CA 1.348 56.133 54.840 -0.092 0.000 0.745 85 L CB -0.389 41.584 42.059 -0.143 0.000 0.894 85 L HN 0.452 nan 8.230 nan 0.000 0.432 86 W N 0.949 122.128 121.300 -0.202 0.000 2.321 86 W HA -0.287 4.373 4.660 0.000 0.000 0.306 86 W C 2.636 179.005 176.519 -0.250 0.000 1.217 86 W CA 1.835 59.038 57.345 -0.237 0.000 1.257 86 W CB -0.092 29.162 29.460 -0.343 0.000 1.145 86 W HN 0.145 nan 8.180 nan 0.000 0.509 87 Q N -0.199 119.614 119.800 0.023 0.000 2.050 87 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 87 Q C 2.165 177.965 176.000 -0.332 0.000 0.980 87 Q CA 2.289 57.962 55.803 -0.217 0.000 0.840 87 Q CB -0.514 28.079 28.738 -0.241 0.000 0.898 87 Q HN 0.429 nan 8.270 nan 0.000 0.424 88 I N 0.221 120.661 120.570 -0.216 0.000 2.315 88 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 88 I C 2.091 178.074 176.117 -0.223 0.000 1.117 88 I CA 0.899 62.093 61.300 -0.177 0.000 1.404 88 I CB -0.212 37.735 38.000 -0.089 0.000 1.071 88 I HN 0.177 nan 8.210 nan 0.000 0.419 89 I N 0.500 120.919 120.570 -0.251 0.000 2.286 89 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 89 I C 2.493 178.378 176.117 -0.387 0.000 1.115 89 I CA 1.435 62.570 61.300 -0.274 0.000 1.392 89 I CB -0.554 37.331 38.000 -0.192 0.000 1.065 89 I HN 0.229 nan 8.210 nan 0.000 0.418 90 T N 1.083 115.322 114.554 -0.524 0.000 2.746 90 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 90 T C 1.923 176.383 174.700 -0.399 0.000 1.039 90 T CA 1.300 63.072 62.100 -0.546 0.000 1.142 90 T CB -0.230 68.050 68.868 -0.981 0.000 0.866 90 T HN 0.237 nan 8.240 nan 0.000 0.444 91 I N 0.751 121.106 120.570 -0.358 0.000 2.179 91 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 91 I C 2.702 178.611 176.117 -0.347 0.000 1.088 91 I CA 0.868 61.997 61.300 -0.284 0.000 1.357 91 I CB -0.483 37.408 38.000 -0.181 0.000 1.051 91 I HN 0.332 nan 8.210 nan 0.000 0.409 92 C N 0.679 119.802 119.300 -0.295 0.000 2.413 92 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 92 C C 3.219 177.900 174.990 -0.515 0.000 1.228 92 C CA 1.024 59.874 59.018 -0.279 0.000 1.731 92 C CB -1.322 26.295 27.740 -0.206 0.000 2.042 92 C HN 0.623 nan 8.230 nan 0.000 0.468 93 A N 0.169 122.618 122.820 -0.618 0.000 1.892 93 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 93 A C 2.174 178.941 177.584 -1.361 0.000 1.188 93 A CA 2.798 54.198 52.037 -1.062 0.000 0.631 93 A CB -1.242 17.182 19.000 -0.961 0.000 0.822 93 A HN 0.611 nan 8.150 nan 0.000 0.447 94 T N -0.321 113.786 114.554 -0.744 0.000 2.708 94 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 94 T C 2.027 176.405 174.700 -0.537 0.000 1.037 94 T CA 1.496 63.319 62.100 -0.462 0.000 1.146 94 T CB -0.849 67.885 68.868 -0.223 0.000 0.865 94 T HN 0.624 nan 8.240 nan 0.000 0.435 95 G N 1.429 109.744 108.800 -0.808 0.000 2.529 95 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 95 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 95 G C 1.832 176.268 174.900 -0.773 0.000 1.177 95 G CA 1.210 45.456 45.100 -1.424 0.000 0.773 95 G HN 0.605 nan 8.290 nan 0.000 0.573 96 A N 0.303 122.794 122.820 -0.548 0.000 1.877 96 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 96 A C 2.196 179.837 177.584 0.095 0.000 1.186 96 A CA 1.692 53.655 52.037 -0.122 0.000 0.620 96 A CB -0.502 18.359 19.000 -0.232 0.000 0.822 96 A HN 0.267 nan 8.150 nan 0.000 0.443 97 F N 0.002 119.934 119.950 -0.030 0.000 2.134 97 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 97 F C 2.491 178.399 175.800 0.179 0.000 1.097 97 F CA 0.766 58.822 58.000 0.092 0.000 1.264 97 F CB -1.301 37.619 39.000 -0.132 0.000 1.001 97 F HN 0.025 nan 8.300 nan 0.000 0.479 98 V N -0.787 119.237 119.914 0.184 0.000 2.358 98 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 98 V C 2.396 178.565 176.094 0.125 0.000 1.047 98 V CA 1.884 64.242 62.300 0.097 0.000 1.035 98 V CB -0.992 30.828 31.823 -0.005 0.000 0.658 98 V HN 0.285 nan 8.190 nan 0.000 0.452 99 S N -1.046 114.771 115.700 0.195 0.000 2.365 99 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 99 S C 1.634 176.416 174.600 0.303 0.000 1.039 99 S CA 1.884 60.267 58.200 0.305 0.000 1.033 99 S CB -0.484 62.991 63.200 0.458 0.000 0.887 99 S HN 0.766 nan 8.310 nan 0.000 0.447 100 W N 2.102 123.528 121.300 0.209 0.000 2.338 100 W HA -0.185 4.475 4.660 0.000 0.000 0.304 100 W C 2.471 179.109 176.519 0.199 0.000 1.212 100 W CA 1.442 58.912 57.345 0.208 0.000 1.264 100 W CB -0.514 29.095 29.460 0.247 0.000 1.142 100 W HN 0.362 nan 8.180 nan 0.000 0.512 101 A N 0.038 123.142 122.820 0.474 0.000 1.930 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 101 A C 1.843 179.457 177.584 0.050 0.000 1.175 101 A CA 1.334 53.580 52.037 0.348 0.000 0.627 101 A CB -0.942 18.262 19.000 0.340 0.000 0.815 101 A HN 0.223 nan 8.150 nan 0.000 0.443 102 L N -0.298 120.850 121.223 -0.125 0.000 2.109 102 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 102 L C 2.459 179.190 176.870 -0.231 0.000 1.086 102 L CA 1.888 56.476 54.840 -0.420 0.000 0.760 102 L CB -1.008 40.338 42.059 -1.189 0.000 0.910 102 L HN 0.566 nan 8.230 nan 0.000 0.437 103 R N -0.023 120.439 120.500 -0.064 0.000 2.081 103 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 103 R C 1.996 178.280 176.300 -0.025 0.000 1.131 103 R CA 1.524 57.663 56.100 0.065 0.000 0.960 103 R CB -0.108 30.185 30.300 -0.011 0.000 0.856 103 R HN 0.406 nan 8.270 nan 0.000 0.436 104 E N -0.110 120.025 120.200 -0.109 0.000 2.118 104 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 104 E C 1.952 178.570 176.600 0.031 0.000 0.992 104 E CA 1.549 57.911 56.400 -0.063 0.000 0.804 104 E CB 0.071 29.755 29.700 -0.026 0.000 0.741 104 E HN 0.217 nan 8.360 nan 0.000 0.458 105 V N 1.317 121.250 119.914 0.032 0.000 2.427 105 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 105 V C 2.047 178.211 176.094 0.117 0.000 1.051 105 V CA 1.631 63.975 62.300 0.073 0.000 1.048 105 V CB -0.373 31.391 31.823 -0.098 0.000 0.666 105 V HN 0.224 nan 8.190 nan 0.000 0.456 106 E N -0.005 120.243 120.200 0.080 0.000 2.077 106 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 106 E C 2.203 178.758 176.600 -0.075 0.000 0.989 106 E CA 1.537 57.982 56.400 0.074 0.000 0.800 106 E CB -0.188 29.631 29.700 0.199 0.000 0.746 106 E HN 0.556 nan 8.360 nan 0.000 0.452 107 I N 0.698 121.191 120.570 -0.129 0.000 2.226 107 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 107 I C 2.531 178.603 176.117 -0.075 0.000 1.100 107 I CA 0.671 61.846 61.300 -0.209 0.000 1.374 107 I CB -0.336 37.575 38.000 -0.149 0.000 1.057 107 I HN 0.249 nan 8.210 nan 0.000 0.413 108 C N 0.608 119.923 119.300 0.025 0.000 2.413 108 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 108 C C 2.945 177.951 174.990 0.027 0.000 1.248 108 C CA 0.995 60.046 59.018 0.055 0.000 1.742 108 C CB -1.262 26.597 27.740 0.198 0.000 2.017 108 C HN 0.431 nan 8.230 nan 0.000 0.481 109 R N 0.623 121.177 120.500 0.090 0.000 2.075 109 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 109 R C 2.336 178.653 176.300 0.028 0.000 1.126 109 R CA 1.211 57.357 56.100 0.077 0.000 0.963 109 R CB -0.290 30.091 30.300 0.135 0.000 0.858 109 R HN 0.522 nan 8.270 nan 0.000 0.435 110 K N 0.765 121.160 120.400 -0.008 0.000 2.063 110 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 110 K C 1.661 178.289 176.600 0.047 0.000 1.048 110 K CA 1.244 57.534 56.287 0.005 0.000 0.928 110 K CB -0.008 32.449 32.500 -0.071 0.000 0.713 110 K HN 0.152 nan 8.250 nan 0.000 0.442 111 L N -0.053 121.180 121.223 0.017 0.000 2.599 111 L HA 0.081 4.421 4.340 -0.000 0.000 0.230 111 L C 0.875 177.755 176.870 0.018 0.000 1.141 111 L CA 0.382 55.236 54.840 0.024 0.000 0.877 111 L CB -0.011 42.024 42.059 -0.040 0.000 1.009 111 L HN 0.495 nan 8.230 nan 0.000 0.447 112 G N 1.872 110.673 108.800 0.002 0.000 2.283 112 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 112 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 112 G C 0.280 175.142 174.900 -0.064 0.000 1.029 112 G CA 0.867 45.953 45.100 -0.024 0.000 0.840 112 G HN 0.543 nan 8.290 nan 0.000 0.505 113 I N -2.590 117.927 120.570 -0.089 0.000 2.924 113 I HA 0.891 5.061 4.170 -0.000 0.000 0.316 113 I C 0.995 177.006 176.117 -0.177 0.000 1.014 113 I CA -0.932 60.305 61.300 -0.105 0.000 1.106 113 I CB 1.269 39.224 38.000 -0.074 0.000 1.311 113 I HN 0.156 nan 8.210 nan 0.000 0.502 114 G N 1.053 109.793 108.800 -0.099 0.000 2.614 114 G HA2 0.130 4.090 3.960 -0.000 0.000 0.239 114 G HA3 0.130 4.090 3.960 -0.000 0.000 0.239 114 G C -0.481 174.441 174.900 0.038 0.000 1.240 114 G CA -0.280 44.802 45.100 -0.030 0.000 0.842 114 G HN 0.679 nan 8.290 nan 0.000 0.584 115 Y N 0.028 120.401 120.300 0.120 0.000 2.470 115 Y HA 0.115 4.665 4.550 -0.000 0.000 0.302 115 Y C 2.168 178.129 175.900 0.101 0.000 1.194 115 Y CA -0.213 57.930 58.100 0.072 0.000 1.271 115 Y CB -0.491 37.975 38.460 0.009 0.000 1.092 115 Y HN 0.642 nan 8.280 nan 0.000 0.513 116 H N -0.904 118.261 119.070 0.158 0.000 2.387 116 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 116 H C 2.054 177.522 175.328 0.235 0.000 1.099 116 H CA 1.943 58.085 56.048 0.156 0.000 1.315 116 H CB -0.280 29.519 29.762 0.061 0.000 1.380 116 H HN 0.340 nan 8.280 nan 0.000 0.513 117 I N 0.559 121.321 120.570 0.320 0.000 2.133 117 I HA -0.137 4.033 4.170 -0.000 0.000 0.238 117 I C -0.458 175.841 176.117 0.303 0.000 1.074 117 I CA 0.793 62.246 61.300 0.256 0.000 1.342 117 I CB -0.992 37.111 38.000 0.172 0.000 1.053 117 I HN 0.231 nan 8.210 nan 0.000 0.404 118 P HA -0.215 nan 4.420 nan 0.000 0.218 118 P C 1.767 179.270 177.300 0.337 0.000 1.149 118 P CA 1.536 64.835 63.100 0.332 0.000 0.817 118 P CB -0.207 31.632 31.700 0.232 0.000 0.785 119 F N 1.642 121.706 119.950 0.189 0.000 2.102 119 F HA -0.134 4.393 4.527 0.000 0.000 0.298 119 F C 2.382 178.347 175.800 0.274 0.000 1.105 119 F CA 1.865 59.975 58.000 0.183 0.000 1.239 119 F CB -0.857 38.212 39.000 0.114 0.000 0.991 119 F HN -0.083 nan 8.300 nan 0.000 0.474 120 A N -0.203 122.815 122.820 0.330 0.000 1.933 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 120 A C 2.103 179.834 177.584 0.246 0.000 1.175 120 A CA 1.517 53.660 52.037 0.175 0.000 0.628 120 A CB -1.540 17.558 19.000 0.164 0.000 0.814 120 A HN 0.537 nan 8.150 nan 0.000 0.444 121 F N 1.283 121.310 119.950 0.129 0.000 2.186 121 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 121 F C 2.421 178.278 175.800 0.096 0.000 1.090 121 F CA 0.671 58.737 58.000 0.110 0.000 1.307 121 F CB -0.733 38.351 39.000 0.141 0.000 1.019 121 F HN 0.244 nan 8.300 nan 0.000 0.489 122 A N -0.029 122.748 122.820 -0.070 0.000 1.986 122 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 122 A C 2.118 179.589 177.584 -0.187 0.000 1.171 122 A CA 1.768 53.670 52.037 -0.224 0.000 0.640 122 A CB -1.554 17.329 19.000 -0.195 0.000 0.811 122 A HN 0.400 nan 8.150 nan 0.000 0.451 123 F N 0.100 119.912 119.950 -0.229 0.000 2.102 123 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 123 F C 2.791 178.537 175.800 -0.090 0.000 1.105 123 F CA 1.050 58.968 58.000 -0.138 0.000 1.239 123 F CB -0.715 38.222 39.000 -0.105 0.000 0.991 123 F HN 0.262 nan 8.300 nan 0.000 0.474 124 A N 0.091 122.958 122.820 0.078 0.000 1.933 124 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 124 A C 2.279 179.795 177.584 -0.112 0.000 1.175 124 A CA 1.626 53.667 52.037 0.006 0.000 0.628 124 A CB -1.050 17.976 19.000 0.043 0.000 0.814 124 A HN 0.405 nan 8.150 nan 0.000 0.444 125 I N -0.828 119.567 120.570 -0.291 0.000 2.202 125 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 125 I C 2.182 178.303 176.117 0.006 0.000 1.091 125 I CA 0.642 61.812 61.300 -0.216 0.000 1.368 125 I CB -0.286 37.510 38.000 -0.341 0.000 1.058 125 I HN 0.202 nan 8.210 nan 0.000 0.410 126 L N 0.911 122.112 121.223 -0.037 0.000 2.042 126 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 126 L C 2.734 179.663 176.870 0.099 0.000 1.076 126 L CA 2.177 57.042 54.840 0.042 0.000 0.749 126 L CB -1.565 40.450 42.059 -0.073 0.000 0.893 126 L HN 0.222 nan 8.230 nan 0.000 0.432 127 A N -1.651 121.224 122.820 0.092 0.000 1.902 127 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 127 A C 2.307 179.994 177.584 0.171 0.000 1.181 127 A CA 1.589 53.706 52.037 0.133 0.000 0.623 127 A CB -0.959 18.130 19.000 0.147 0.000 0.818 127 A HN 0.502 nan 8.150 nan 0.000 0.443 128 Y N 0.000 120.337 120.300 0.062 0.000 2.145 128 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 128 Y C 1.869 177.825 175.900 0.094 0.000 1.145 128 Y CA 1.738 59.913 58.100 0.125 0.000 1.148 128 Y CB -0.336 38.174 38.460 0.083 0.000 0.981 128 Y HN 0.180 nan 8.280 nan 0.000 0.507 129 L N 0.130 121.276 121.223 -0.129 0.000 2.141 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 129 L C 2.419 178.980 176.870 -0.515 0.000 1.094 129 L CA 2.142 56.708 54.840 -0.456 0.000 0.763 129 L CB -1.508 40.264 42.059 -0.478 0.000 0.908 129 L HN 0.292 nan 8.230 nan 0.000 0.437 130 T N -0.298 114.200 114.554 -0.094 0.000 2.652 130 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 130 T C 1.975 176.751 174.700 0.126 0.000 1.039 130 T CA 1.512 63.715 62.100 0.173 0.000 1.153 130 T CB -0.272 68.737 68.868 0.235 0.000 0.863 130 T HN 0.238 nan 8.240 nan 0.000 0.428 131 L N 1.104 122.402 121.223 0.126 0.000 2.217 131 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 131 L C 2.506 179.462 176.870 0.143 0.000 1.107 131 L CA 0.806 55.789 54.840 0.239 0.000 0.783 131 L CB -0.443 41.853 42.059 0.395 0.000 0.919 131 L HN 0.279 nan 8.230 nan 0.000 0.442 132 V N -4.895 114.971 119.914 -0.079 0.000 3.635 132 V HA 0.131 4.251 4.120 -0.000 0.000 0.266 132 V C 1.380 177.555 176.094 0.134 0.000 1.316 132 V CA 0.196 62.471 62.300 -0.043 0.000 1.060 132 V CB 0.727 32.312 31.823 -0.395 0.000 0.820 132 V HN 0.259 nan 8.190 nan 0.000 0.447 133 L N -1.613 119.586 121.223 -0.039 0.000 2.775 133 L HA 0.540 4.880 4.340 -0.000 0.000 0.175 133 L C 2.009 178.916 176.870 0.062 0.000 1.110 133 L CA 1.165 56.026 54.840 0.034 0.000 0.862 133 L CB -0.366 41.538 42.059 -0.258 0.000 1.381 133 L HN 0.078 nan 8.230 nan 0.000 0.499 134 F N 0.995 121.005 119.950 0.099 0.000 2.075 134 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 134 F C 2.858 178.693 175.800 0.057 0.000 1.113 134 F CA 1.912 59.949 58.000 0.061 0.000 1.218 134 F CB -1.091 37.930 39.000 0.036 0.000 0.984 134 F HN 0.097 nan 8.300 nan 0.000 0.472 135 R N 0.433 121.095 120.500 0.269 0.000 2.073 135 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 135 R C -0.588 175.802 176.300 0.150 0.000 1.134 135 R CA 1.688 57.905 56.100 0.195 0.000 0.952 135 R CB -1.486 28.947 30.300 0.222 0.000 0.850 135 R HN 0.148 nan 8.270 nan 0.000 0.433 136 P HA -0.135 nan 4.420 nan 0.000 0.216 136 P C 1.304 178.564 177.300 -0.065 0.000 1.150 136 P CA 1.031 64.211 63.100 0.134 0.000 0.837 136 P CB 0.065 31.874 31.700 0.181 0.000 0.786 137 V N -1.148 118.708 119.914 -0.096 0.000 2.323 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 137 V C 2.375 178.434 176.094 -0.058 0.000 1.041 137 V CA 1.749 63.952 62.300 -0.163 0.000 1.025 137 V CB -0.982 30.806 31.823 -0.058 0.000 0.656 137 V HN 0.095 nan 8.190 nan 0.000 0.451 138 M N -1.342 118.267 119.600 0.015 0.000 2.279 138 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 138 M C 1.962 178.258 176.300 -0.006 0.000 1.062 138 M CA 1.825 57.135 55.300 0.016 0.000 1.099 138 M CB -0.205 32.422 32.600 0.045 0.000 1.394 138 M HN 0.289 nan 8.290 nan 0.000 0.426 139 M N -1.347 118.248 119.600 -0.009 0.000 2.495 139 M HA 0.151 4.631 4.480 -0.000 0.000 0.237 139 M C 1.169 177.506 176.300 0.063 0.000 1.131 139 M CA 0.500 55.773 55.300 -0.044 0.000 1.032 139 M CB 0.498 32.965 32.600 -0.221 0.000 1.513 139 M HN 0.520 nan 8.290 nan 0.000 0.488 140 G N 1.050 109.858 108.800 0.012 0.000 2.176 140 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.253 140 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.253 140 G C 0.015 174.868 174.900 -0.078 0.000 0.979 140 G CA 0.097 45.178 45.100 -0.032 0.000 0.641 140 G HN 0.711 nan 8.290 nan 0.000 0.530 141 A N -1.558 121.242 122.820 -0.034 0.000 2.517 141 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 141 A C 0.345 177.815 177.584 -0.190 0.000 1.050 141 A CA 0.158 52.080 52.037 -0.191 0.000 0.694 141 A CB 0.271 19.132 19.000 -0.231 0.000 1.277 141 A HN 0.566 nan 8.150 nan 0.000 0.400 142 W N 1.812 123.076 121.300 -0.061 0.000 2.350 142 W HA -0.030 4.630 4.660 -0.000 0.000 0.289 142 W C 2.129 178.444 176.519 -0.340 0.000 1.215 142 W CA 1.150 58.393 57.345 -0.170 0.000 1.236 142 W CB 0.151 29.492 29.460 -0.198 0.000 1.130 142 W HN 0.905 nan 8.180 nan 0.000 0.541 143 G N -0.550 108.162 108.800 -0.147 0.000 2.501 143 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 143 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 143 G C 0.840 175.628 174.900 -0.186 0.000 1.114 143 G CA 0.702 45.644 45.100 -0.262 0.000 0.757 143 G HN 0.303 nan 8.290 nan 0.000 0.559 144 Y N 0.888 121.237 120.300 0.081 0.000 2.544 144 Y HA 0.452 5.002 4.550 -0.000 0.000 0.286 144 Y C 2.053 178.189 175.900 0.394 0.000 1.141 144 Y CA -0.692 57.546 58.100 0.230 0.000 1.299 144 Y CB -0.332 38.237 38.460 0.183 0.000 1.030 144 Y HN 0.240 nan 8.280 nan 0.000 0.543 145 A N 0.867 123.828 122.820 0.235 0.000 2.366 145 A HA 0.360 4.681 4.320 -0.000 0.000 0.249 145 A C -0.043 177.360 177.584 -0.302 0.000 1.084 145 A CA -0.598 51.454 52.037 0.025 0.000 0.794 145 A CB -0.477 18.448 19.000 -0.124 0.000 1.034 145 A HN 0.299 nan 8.150 nan 0.000 0.491 146 F N 0.745 120.203 119.950 -0.820 0.000 2.410 146 F HA 0.629 5.156 4.527 -0.000 0.000 0.334 146 F C -2.338 173.168 175.800 -0.491 0.000 1.134 146 F CA -2.917 54.314 58.000 -1.281 0.000 1.227 146 F CB -0.101 37.957 39.000 -1.569 0.000 1.194 146 F HN 0.281 nan 8.300 nan 0.000 0.571 147 P HA 0.126 nan 4.420 nan 0.000 0.279 147 P C -1.576 175.736 177.300 0.020 0.000 1.252 147 P CA -0.293 62.645 63.100 -0.270 0.000 0.811 147 P CB 0.614 32.114 31.700 -0.333 0.000 1.035 148 Y N 0.673 120.981 120.300 0.013 0.000 2.650 148 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 148 Y C 1.266 177.128 175.900 -0.062 0.000 1.078 148 Y CA -0.546 57.551 58.100 -0.004 0.000 1.356 148 Y CB -0.072 38.354 38.460 -0.057 0.000 1.204 148 Y HN 0.489 nan 8.280 nan 0.000 0.508 149 G N 1.357 110.235 108.800 0.129 0.000 2.755 149 G HA2 0.385 4.345 3.960 -0.000 0.000 0.297 149 G HA3 0.385 4.345 3.960 -0.000 0.000 0.297 149 G C 0.014 174.987 174.900 0.122 0.000 1.441 149 G CA -0.725 44.424 45.100 0.080 0.000 0.964 149 G HN 0.424 nan 8.290 nan 0.000 0.540 150 I N -0.105 120.499 120.570 0.057 0.000 2.179 150 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 150 I C 2.063 178.132 176.117 -0.081 0.000 1.088 150 I CA 1.626 62.887 61.300 -0.064 0.000 1.357 150 I CB 0.019 37.901 38.000 -0.197 0.000 1.051 150 I HN 0.676 nan 8.210 nan 0.000 0.409 151 W N -0.199 121.215 121.300 0.190 0.000 2.576 151 W HA -0.061 4.599 4.660 0.000 0.000 0.275 151 W C 2.823 179.444 176.519 0.170 0.000 1.241 151 W CA 1.070 58.509 57.345 0.157 0.000 1.328 151 W CB -0.660 28.868 29.460 0.114 0.000 1.092 151 W HN 0.111 nan 8.180 nan 0.000 0.586 152 T N -2.201 112.577 114.554 0.374 0.000 2.915 152 T HA -0.282 4.068 4.350 -0.000 0.000 0.269 152 T C 1.722 176.624 174.700 0.337 0.000 1.071 152 T CA 1.610 63.899 62.100 0.315 0.000 1.132 152 T CB -0.811 68.180 68.868 0.204 0.000 0.878 152 T HN 0.363 nan 8.240 nan 0.000 0.479 153 H N 0.961 120.148 119.070 0.196 0.000 2.457 153 H HA 0.072 4.628 4.556 0.000 0.000 0.294 153 H C 1.803 177.276 175.328 0.241 0.000 1.064 153 H CA 0.814 56.987 56.048 0.208 0.000 1.330 153 H CB -0.503 29.354 29.762 0.157 0.000 1.395 153 H HN 0.320 nan 8.280 nan 0.000 0.541 154 L N 1.445 122.641 121.223 -0.045 0.000 2.162 154 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 154 L C 2.077 179.039 176.870 0.154 0.000 1.086 154 L CA 1.219 56.038 54.840 -0.036 0.000 0.778 154 L CB -0.445 41.626 42.059 0.020 0.000 0.928 154 L HN 0.118 nan 8.230 nan 0.000 0.446 155 D N -1.415 119.130 120.400 0.241 0.000 2.104 155 D HA -0.284 4.356 4.640 -0.000 0.000 0.194 155 D C 1.883 178.334 176.300 0.251 0.000 0.994 155 D CA 1.214 55.356 54.000 0.237 0.000 0.830 155 D CB -0.384 40.571 40.800 0.258 0.000 0.959 155 D HN 0.430 nan 8.370 nan 0.000 0.452 156 W N 1.485 122.859 121.300 0.124 0.000 2.338 156 W HA -0.229 4.431 4.660 0.000 0.000 0.304 156 W C 2.138 178.694 176.519 0.061 0.000 1.212 156 W CA 1.333 58.754 57.345 0.125 0.000 1.264 156 W CB -0.249 29.328 29.460 0.195 0.000 1.142 156 W HN -0.227 nan 8.180 nan 0.000 0.512 157 V N -0.152 119.943 119.914 0.301 0.000 2.343 157 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 157 V C 2.437 178.425 176.094 -0.176 0.000 1.051 157 V CA 2.142 64.451 62.300 0.014 0.000 1.036 157 V CB -1.262 30.605 31.823 0.073 0.000 0.654 157 V HN 0.272 nan 8.190 nan 0.000 0.451 158 S N 0.023 115.701 115.700 -0.037 0.000 2.348 158 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 158 S C 1.820 176.432 174.600 0.020 0.000 1.033 158 S CA 2.197 60.404 58.200 0.011 0.000 1.010 158 S CB -0.482 62.804 63.200 0.144 0.000 0.891 158 S HN 0.756 nan 8.310 nan 0.000 0.442 159 N N -0.186 118.507 118.700 -0.010 0.000 2.120 159 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 159 N C 1.706 177.125 175.510 -0.151 0.000 1.024 159 N CA 1.668 54.703 53.050 -0.025 0.000 0.852 159 N CB -0.276 38.200 38.487 -0.018 0.000 1.003 159 N HN 0.326 nan 8.380 nan 0.000 0.424 160 T N -0.033 114.290 114.554 -0.385 0.000 2.684 160 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 160 T C 2.021 176.562 174.700 -0.265 0.000 1.036 160 T CA 1.395 63.222 62.100 -0.455 0.000 1.148 160 T CB -0.778 67.485 68.868 -1.009 0.000 0.863 160 T HN 0.429 nan 8.240 nan 0.000 0.436 161 G N 0.109 108.656 108.800 -0.421 0.000 2.433 161 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 161 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 161 G C 1.202 176.072 174.900 -0.051 0.000 1.186 161 G CA 0.490 45.320 45.100 -0.450 0.000 0.779 161 G HN 0.472 nan 8.290 nan 0.000 0.543 162 Y N 1.504 121.809 120.300 0.008 0.000 2.497 162 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 162 Y C 3.147 179.035 175.900 -0.019 0.000 1.137 162 Y CA 1.132 59.253 58.100 0.035 0.000 1.285 162 Y CB -0.694 37.764 38.460 -0.002 0.000 0.991 162 Y HN 0.106 nan 8.280 nan 0.000 0.556 163 T N -0.923 113.615 114.554 -0.026 0.000 2.946 163 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 163 T C 0.264 174.628 174.700 -0.559 0.000 1.104 163 T CA 1.468 63.353 62.100 -0.357 0.000 1.114 163 T CB -0.428 68.079 68.868 -0.602 0.000 0.867 163 T HN 0.402 nan 8.240 nan 0.000 0.513 164 Y N -0.017 120.437 120.300 0.257 0.000 2.719 164 Y HA 0.479 5.029 4.550 0.000 0.000 0.251 164 Y C 1.401 177.517 175.900 0.359 0.000 1.159 164 Y CA -0.435 57.861 58.100 0.328 0.000 1.166 164 Y CB 0.195 38.969 38.460 0.524 0.000 1.219 164 Y HN 0.265 nan 8.280 nan 0.000 0.551 165 G N 1.278 110.298 108.800 0.365 0.000 2.512 165 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.240 165 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.240 165 G C -0.445 174.685 174.900 0.382 0.000 1.246 165 G CA -0.416 44.901 45.100 0.361 0.000 0.919 165 G HN 0.339 nan 8.290 nan 0.000 0.577 166 N N 0.994 119.911 118.700 0.362 0.000 2.416 166 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 166 N C 1.035 176.695 175.510 0.250 0.000 1.195 166 N CA 0.061 53.260 53.050 0.249 0.000 0.943 166 N CB -0.054 38.630 38.487 0.329 0.000 1.115 166 N HN 0.492 nan 8.380 nan 0.000 0.481 167 F N 3.248 123.108 119.950 -0.150 0.000 2.408 167 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 167 F C 1.678 177.279 175.800 -0.332 0.000 1.090 167 F CA 0.936 58.812 58.000 -0.205 0.000 1.427 167 F CB 0.042 38.811 39.000 -0.384 0.000 1.070 167 F HN 0.750 nan 8.300 nan 0.000 0.549 168 H N -2.289 116.695 119.070 -0.143 0.000 2.466 168 H HA -0.251 4.305 4.556 -0.000 0.000 0.297 168 H C 1.277 176.400 175.328 -0.342 0.000 1.113 168 H CA 1.564 57.478 56.048 -0.224 0.000 1.273 168 H CB -0.167 29.429 29.762 -0.276 0.000 1.371 168 H HN 0.361 nan 8.280 nan 0.000 0.528 169 Y N 0.280 120.571 120.300 -0.014 0.000 2.546 169 Y HA -0.041 4.509 4.550 0.000 0.000 0.287 169 Y C 0.868 176.730 175.900 -0.063 0.000 1.158 169 Y CA -0.176 57.986 58.100 0.103 0.000 1.307 169 Y CB -0.041 38.591 38.460 0.287 0.000 1.036 169 Y HN 0.159 nan 8.280 nan 0.000 0.532 170 N N 2.992 121.235 118.700 -0.762 0.000 2.417 170 N HA -0.055 4.685 4.740 -0.000 0.000 0.272 170 N C -1.710 173.265 175.510 -0.892 0.000 1.304 170 N CA -0.832 51.162 53.050 -1.760 0.000 0.906 170 N CB 0.804 37.948 38.487 -2.237 0.000 1.135 170 N HN 0.002 nan 8.380 nan 0.000 0.483 171 P HA -0.138 nan 4.420 nan 0.000 0.221 171 P C 0.634 177.706 177.300 -0.380 0.000 1.150 171 P CA 0.940 63.761 63.100 -0.465 0.000 0.800 171 P CB 0.155 31.347 31.700 -0.847 0.000 0.787 172 A N -0.327 122.217 122.820 -0.460 0.000 1.929 172 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 172 A C 2.409 179.935 177.584 -0.097 0.000 1.176 172 A CA 1.055 52.978 52.037 -0.191 0.000 0.628 172 A CB -1.931 17.002 19.000 -0.113 0.000 0.816 172 A HN 0.184 nan 8.150 nan 0.000 0.444 173 H N -0.479 118.415 119.070 -0.292 0.000 2.390 173 H HA -0.126 4.430 4.556 0.000 0.000 0.298 173 H C 1.952 177.189 175.328 -0.152 0.000 1.106 173 H CA 2.193 58.138 56.048 -0.172 0.000 1.297 173 H CB -0.086 29.502 29.762 -0.290 0.000 1.375 173 H HN 0.468 nan 8.280 nan 0.000 0.509 174 M N -0.277 119.248 119.600 -0.125 0.000 2.132 174 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 174 M C 2.540 178.702 176.300 -0.230 0.000 1.065 174 M CA 1.173 56.371 55.300 -0.170 0.000 1.122 174 M CB -0.006 32.520 32.600 -0.122 0.000 1.365 174 M HN 0.201 nan 8.290 nan 0.000 0.411 175 I N -0.131 120.289 120.570 -0.251 0.000 2.202 175 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 175 I C 2.683 178.681 176.117 -0.198 0.000 1.091 175 I CA 1.169 62.251 61.300 -0.363 0.000 1.368 175 I CB -0.564 37.052 38.000 -0.640 0.000 1.058 175 I HN 0.239 nan 8.210 nan 0.000 0.410 176 A N 1.204 124.000 122.820 -0.041 0.000 1.873 176 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 176 A C 2.321 179.961 177.584 0.094 0.000 1.193 176 A CA 1.792 53.916 52.037 0.145 0.000 0.629 176 A CB -1.002 18.101 19.000 0.172 0.000 0.826 176 A HN 0.398 nan 8.150 nan 0.000 0.447 177 I N -0.207 120.283 120.570 -0.133 0.000 2.264 177 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 177 I C 2.615 178.470 176.117 -0.437 0.000 1.111 177 I CA 1.477 62.570 61.300 -0.346 0.000 1.382 177 I CB -0.277 37.371 38.000 -0.587 0.000 1.060 177 I HN 0.259 nan 8.210 nan 0.000 0.418 178 S N 0.462 115.971 115.700 -0.318 0.000 2.368 178 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 178 S C 1.799 176.284 174.600 -0.191 0.000 1.029 178 S CA 1.249 59.280 58.200 -0.282 0.000 0.988 178 S CB -0.285 62.693 63.200 -0.370 0.000 0.838 178 S HN 0.248 nan 8.310 nan 0.000 0.462 179 F N 0.987 120.871 119.950 -0.109 0.000 2.102 179 F HA 0.008 4.535 4.527 0.000 0.000 0.298 179 F C 1.907 177.664 175.800 -0.072 0.000 1.105 179 F CA 0.663 58.603 58.000 -0.100 0.000 1.239 179 F CB -0.914 38.004 39.000 -0.137 0.000 0.991 179 F HN 0.122 nan 8.300 nan 0.000 0.474 180 F N -0.620 119.415 119.950 0.141 0.000 2.065 180 F HA -0.279 4.248 4.527 0.000 0.000 0.298 180 F C 2.376 178.319 175.800 0.238 0.000 1.112 180 F CA 1.440 59.510 58.000 0.116 0.000 1.212 180 F CB -1.175 37.830 39.000 0.007 0.000 0.975 180 F HN -0.111 nan 8.300 nan 0.000 0.476 181 F N -0.031 120.052 119.950 0.221 0.000 2.171 181 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 181 F C 2.597 178.448 175.800 0.086 0.000 1.090 181 F CA 1.499 59.567 58.000 0.113 0.000 1.293 181 F CB -1.871 37.156 39.000 0.045 0.000 1.013 181 F HN -0.078 nan 8.300 nan 0.000 0.486 182 T N -0.495 114.221 114.554 0.269 0.000 2.942 182 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 182 T C 2.033 176.828 174.700 0.159 0.000 1.062 182 T CA 0.961 63.159 62.100 0.163 0.000 1.139 182 T CB -0.309 68.608 68.868 0.082 0.000 0.883 182 T HN 0.274 nan 8.240 nan 0.000 0.468 183 N N 1.528 120.337 118.700 0.182 0.000 2.058 183 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 183 N C 2.156 177.754 175.510 0.146 0.000 1.037 183 N CA 1.568 54.706 53.050 0.146 0.000 0.848 183 N CB -0.209 38.355 38.487 0.128 0.000 1.021 183 N HN 0.359 nan 8.380 nan 0.000 0.422 184 A N 1.399 124.333 122.820 0.188 0.000 1.933 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 184 A C 2.245 179.897 177.584 0.114 0.000 1.175 184 A CA 1.180 53.310 52.037 0.155 0.000 0.628 184 A CB -0.695 18.407 19.000 0.171 0.000 0.814 184 A HN 0.450 nan 8.150 nan 0.000 0.444 185 L N -0.546 120.747 121.223 0.116 0.000 2.056 185 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 185 L C 2.498 179.432 176.870 0.106 0.000 1.078 185 L CA 2.280 57.178 54.840 0.098 0.000 0.749 185 L CB -0.712 41.403 42.059 0.094 0.000 0.901 185 L HN 0.264 nan 8.230 nan 0.000 0.433 186 A N -0.439 122.440 122.820 0.098 0.000 1.898 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 186 A C 2.230 179.858 177.584 0.073 0.000 1.181 186 A CA 1.696 53.776 52.037 0.071 0.000 0.620 186 A CB -0.992 18.033 19.000 0.042 0.000 0.819 186 A HN 0.486 nan 8.150 nan 0.000 0.442 187 L N -0.032 121.241 121.223 0.083 0.000 1.989 187 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 187 L C 2.781 179.710 176.870 0.097 0.000 1.071 187 L CA 2.280 57.177 54.840 0.096 0.000 0.749 187 L CB -0.835 41.281 42.059 0.094 0.000 0.890 187 L HN 0.369 nan 8.230 nan 0.000 0.431 188 A N -0.764 122.109 122.820 0.087 0.000 1.917 188 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 188 A C 2.269 179.905 177.584 0.087 0.000 1.182 188 A CA 2.243 54.326 52.037 0.076 0.000 0.633 188 A CB -0.942 18.102 19.000 0.073 0.000 0.819 188 A HN 0.512 nan 8.150 nan 0.000 0.448 189 L N -2.010 119.283 121.223 0.117 0.000 2.072 189 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 189 L C 2.645 179.570 176.870 0.091 0.000 1.079 189 L CA 1.565 56.496 54.840 0.153 0.000 0.752 189 L CB -0.670 41.520 42.059 0.219 0.000 0.906 189 L HN 0.618 nan 8.230 nan 0.000 0.436 190 H N 0.314 119.356 119.070 -0.046 0.000 2.293 190 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 190 H C 2.097 177.396 175.328 -0.049 0.000 1.082 190 H CA 1.766 57.755 56.048 -0.098 0.000 1.308 190 H CB -0.504 29.166 29.762 -0.153 0.000 1.375 190 H HN 0.185 nan 8.280 nan 0.000 0.495 191 G N -0.041 108.705 108.800 -0.090 0.000 2.476 191 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 191 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 191 G C 1.924 176.754 174.900 -0.117 0.000 1.164 191 G CA 1.375 46.398 45.100 -0.128 0.000 0.768 191 G HN 0.653 nan 8.290 nan 0.000 0.560 192 A N 0.017 122.805 122.820 -0.053 0.000 1.930 192 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 192 A C 2.347 179.875 177.584 -0.095 0.000 1.175 192 A CA 1.619 53.627 52.037 -0.048 0.000 0.627 192 A CB -0.398 18.608 19.000 0.010 0.000 0.815 192 A HN 0.375 nan 8.150 nan 0.000 0.443 193 L N 0.027 121.200 121.223 -0.085 0.000 1.976 193 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 193 L C 2.520 179.304 176.870 -0.144 0.000 1.071 193 L CA 2.045 56.824 54.840 -0.102 0.000 0.746 193 L CB -0.785 41.261 42.059 -0.023 0.000 0.890 193 L HN 0.185 nan 8.230 nan 0.000 0.432 194 V N -0.137 119.659 119.914 -0.197 0.000 2.282 194 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 194 V C 2.608 178.622 176.094 -0.133 0.000 1.057 194 V CA 2.186 64.379 62.300 -0.178 0.000 1.032 194 V CB -0.734 30.927 31.823 -0.270 0.000 0.645 194 V HN 0.444 nan 8.190 nan 0.000 0.447 195 L N 0.950 122.093 121.223 -0.133 0.000 2.083 195 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 195 L C 2.685 179.492 176.870 -0.105 0.000 1.083 195 L CA 1.864 56.643 54.840 -0.101 0.000 0.752 195 L CB -0.777 41.232 42.059 -0.084 0.000 0.899 195 L HN 0.592 nan 8.230 nan 0.000 0.433 196 S N -0.285 115.335 115.700 -0.133 0.000 2.453 196 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 196 S C 2.002 176.513 174.600 -0.147 0.000 1.005 196 S CA 0.679 58.784 58.200 -0.158 0.000 0.949 196 S CB -0.094 62.955 63.200 -0.251 0.000 0.774 196 S HN 0.343 nan 8.310 nan 0.000 0.510 197 A N 1.369 124.111 122.820 -0.129 0.000 1.943 197 A HA 0.661 4.981 4.320 -0.000 0.000 0.213 197 A C 2.374 179.897 177.584 -0.101 0.000 1.181 197 A CA 0.902 52.871 52.037 -0.112 0.000 0.653 197 A CB -1.049 17.907 19.000 -0.074 0.000 0.833 197 A HN 0.778 nan 8.150 nan 0.000 0.451 198 A N -0.365 122.404 122.820 -0.085 0.000 2.067 198 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 198 A C 0.787 178.331 177.584 -0.066 0.000 1.156 198 A CA 0.584 52.580 52.037 -0.069 0.000 0.683 198 A CB -0.104 18.860 19.000 -0.059 0.000 0.808 198 A HN 0.455 nan 8.150 nan 0.000 0.455 199 N N 0.959 119.615 118.700 -0.073 0.000 2.844 199 N HA 0.246 4.986 4.740 -0.000 0.000 0.268 199 N C -2.978 172.489 175.510 -0.072 0.000 1.574 199 N CA -0.823 52.189 53.050 -0.063 0.000 0.838 199 N CB 1.437 39.891 38.487 -0.055 0.000 1.177 199 N HN 0.324 nan 8.380 nan 0.000 0.495 200 P HA 0.148 nan 4.420 nan 0.000 0.297 200 P C 0.042 177.306 177.300 -0.060 0.000 1.303 200 P CA -0.267 62.784 63.100 -0.082 0.000 0.753 200 P CB 1.218 32.858 31.700 -0.099 0.000 1.281 201 E N -0.081 120.088 120.200 -0.052 0.000 2.481 201 E HA -0.050 4.300 4.350 -0.000 0.000 0.263 201 E C 0.526 177.107 176.600 -0.032 0.000 0.992 201 E CA 0.196 56.575 56.400 -0.035 0.000 0.938 201 E CB 0.188 29.872 29.700 -0.026 0.000 0.933 201 E HN 0.194 nan 8.360 nan 0.000 0.453 202 K N 1.449 121.835 120.400 -0.024 0.000 2.477 202 K HA -0.183 4.137 4.320 -0.000 0.000 0.275 202 K C 0.792 177.381 176.600 -0.019 0.000 1.054 202 K CA 1.224 57.499 56.287 -0.021 0.000 1.135 202 K CB -0.143 32.347 32.500 -0.015 0.000 0.854 202 K HN 0.833 nan 8.250 nan 0.000 0.484 203 G N 3.357 112.145 108.800 -0.020 0.000 2.225 203 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 203 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 203 G C -0.034 174.853 174.900 -0.022 0.000 0.988 203 G CA 0.242 45.331 45.100 -0.018 0.000 0.625 203 G HN 0.593 nan 8.290 nan 0.000 0.527 204 K N 1.041 121.423 120.400 -0.030 0.000 2.126 204 K HA 0.444 4.764 4.320 -0.000 0.000 0.257 204 K C 0.364 176.935 176.600 -0.047 0.000 1.007 204 K CA -0.457 55.808 56.287 -0.037 0.000 0.928 204 K CB 0.926 33.398 32.500 -0.045 0.000 1.013 204 K HN 0.439 nan 8.250 nan 0.000 0.473 205 E N 1.211 121.380 120.200 -0.052 0.000 2.390 205 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 205 E C -0.095 176.451 176.600 -0.090 0.000 1.076 205 E CA -0.176 56.190 56.400 -0.057 0.000 0.905 205 E CB 0.526 30.198 29.700 -0.046 0.000 0.984 205 E HN 0.278 nan 8.360 nan 0.000 0.427 206 M N 2.189 121.742 119.600 -0.079 0.000 2.255 206 M HA -0.081 4.399 4.480 -0.000 0.000 0.356 206 M C 0.411 176.620 176.300 -0.152 0.000 1.338 206 M CA 0.770 56.013 55.300 -0.096 0.000 0.962 206 M CB 0.172 32.734 32.600 -0.063 0.000 1.877 206 M HN 0.302 nan 8.290 nan 0.000 0.463 207 R N 1.114 121.482 120.500 -0.220 0.000 2.649 207 R HA 0.321 4.662 4.340 -0.000 0.000 0.270 207 R C 0.207 176.432 176.300 -0.125 0.000 1.105 207 R CA 0.022 55.886 56.100 -0.393 0.000 1.193 207 R CB 0.662 30.689 30.300 -0.456 0.000 1.120 207 R HN 0.730 nan 8.270 nan 0.000 0.561 208 T N -1.919 112.685 114.554 0.084 0.000 2.948 208 T HA 0.365 4.715 4.350 -0.000 0.000 0.285 208 T C -1.838 172.954 174.700 0.153 0.000 1.019 208 T CA -1.842 60.354 62.100 0.161 0.000 1.013 208 T CB 1.514 70.515 68.868 0.221 0.000 1.117 208 T HN 0.327 nan 8.240 nan 0.000 0.533 209 P HA -0.124 nan 4.420 nan 0.000 0.216 209 P C 0.651 177.997 177.300 0.077 0.000 1.150 209 P CA 1.311 64.454 63.100 0.072 0.000 0.843 209 P CB -0.131 31.597 31.700 0.046 0.000 0.787 210 D N -0.648 119.792 120.400 0.066 0.000 2.133 210 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 210 D C 1.882 178.175 176.300 -0.011 0.000 0.997 210 D CA 1.417 55.419 54.000 0.004 0.000 0.840 210 D CB -1.392 39.377 40.800 -0.052 0.000 0.947 210 D HN 0.371 nan 8.370 nan 0.000 0.452 211 H N 0.476 119.570 119.070 0.040 0.000 2.421 211 H HA -0.003 4.553 4.556 -0.000 0.000 0.298 211 H C 1.938 177.328 175.328 0.103 0.000 1.087 211 H CA 1.334 57.419 56.048 0.060 0.000 1.330 211 H CB 0.026 29.808 29.762 0.034 0.000 1.388 211 H HN 0.308 nan 8.280 nan 0.000 0.526 212 E N 0.109 120.426 120.200 0.195 0.000 2.072 212 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 212 E C 1.514 178.235 176.600 0.200 0.000 0.982 212 E CA 1.031 57.537 56.400 0.177 0.000 0.803 212 E CB 0.105 29.862 29.700 0.094 0.000 0.755 212 E HN 0.480 nan 8.360 nan 0.000 0.453 213 D N 0.300 120.767 120.400 0.111 0.000 2.097 213 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 213 D C 2.010 178.372 176.300 0.102 0.000 0.989 213 D CA 1.369 55.410 54.000 0.069 0.000 0.827 213 D CB -0.453 40.352 40.800 0.008 0.000 0.966 213 D HN 0.074 nan 8.370 nan 0.000 0.456 214 T N 0.525 115.135 114.554 0.094 0.000 2.720 214 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 214 T C 1.724 176.504 174.700 0.134 0.000 1.037 214 T CA 0.824 62.970 62.100 0.077 0.000 1.144 214 T CB -0.467 68.417 68.868 0.026 0.000 0.864 214 T HN 0.152 nan 8.240 nan 0.000 0.444 215 F N 0.739 120.738 119.950 0.082 0.000 2.134 215 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 215 F C 1.816 177.663 175.800 0.078 0.000 1.097 215 F CA 0.990 59.041 58.000 0.086 0.000 1.264 215 F CB -0.429 38.646 39.000 0.124 0.000 1.001 215 F HN 0.083 nan 8.300 nan 0.000 0.479 216 F N 0.931 120.866 119.950 -0.025 0.000 2.206 216 F HA -0.005 4.522 4.527 0.000 0.000 0.298 216 F C 2.505 178.213 175.800 -0.154 0.000 1.090 216 F CA 1.363 59.279 58.000 -0.140 0.000 1.323 216 F CB -0.454 38.555 39.000 0.015 0.000 1.028 216 F HN -0.197 nan 8.300 nan 0.000 0.492 217 R N 0.015 120.538 120.500 0.037 0.000 2.091 217 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 217 R C 1.815 178.062 176.300 -0.089 0.000 1.136 217 R CA 1.674 57.767 56.100 -0.011 0.000 0.959 217 R CB -0.605 29.699 30.300 0.006 0.000 0.856 217 R HN 0.177 nan 8.270 nan 0.000 0.437 218 D N 0.546 120.867 120.400 -0.131 0.000 2.149 218 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 218 D C 1.753 177.898 176.300 -0.258 0.000 0.990 218 D CA 1.003 54.904 54.000 -0.165 0.000 0.839 218 D CB -0.064 40.645 40.800 -0.151 0.000 0.948 218 D HN 0.049 nan 8.370 nan 0.000 0.460 219 L N -0.084 120.873 121.223 -0.443 0.000 2.068 219 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 219 L C 1.934 178.590 176.870 -0.357 0.000 1.076 219 L CA 1.248 55.773 54.840 -0.526 0.000 0.753 219 L CB 0.060 41.557 42.059 -0.937 0.000 0.910 219 L HN 0.078 nan 8.230 nan 0.000 0.439 220 V N -4.849 114.880 119.914 -0.309 0.000 3.398 220 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 220 V C 1.126 177.205 176.094 -0.025 0.000 1.496 220 V CA 0.342 62.549 62.300 -0.156 0.000 1.044 220 V CB 0.014 31.753 31.823 -0.139 0.000 0.880 220 V HN 0.492 nan 8.190 nan 0.000 0.443 221 G N -0.101 108.689 108.800 -0.016 0.000 2.159 221 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 221 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 221 G C -0.331 174.672 174.900 0.171 0.000 0.977 221 G CA 0.676 45.806 45.100 0.049 0.000 0.652 221 G HN 1.332 nan 8.290 nan 0.000 0.531 222 Y N 0.131 120.464 120.300 0.054 0.000 2.597 222 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 222 Y C -0.730 175.282 175.900 0.188 0.000 1.097 222 Y CA -0.753 57.404 58.100 0.096 0.000 1.037 222 Y CB 2.039 40.548 38.460 0.083 0.000 1.305 222 Y HN 0.562 nan 8.280 nan 0.000 0.463 223 S N 5.156 120.345 115.700 -0.852 0.000 2.619 223 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 223 S C 0.170 174.152 174.600 -1.030 0.000 1.150 223 S CA -0.652 57.179 58.200 -0.615 0.000 0.978 223 S CB 0.977 64.034 63.200 -0.238 0.000 1.041 223 S HN 0.866 nan 8.310 nan 0.000 0.485 224 I N 4.393 124.628 120.570 -0.559 0.000 2.614 224 I HA 0.213 4.383 4.170 -0.000 0.000 0.258 224 I C 1.074 177.090 176.117 -0.168 0.000 1.189 224 I CA 1.658 62.822 61.300 -0.227 0.000 1.462 224 I CB -0.383 37.624 38.000 0.012 0.000 1.092 224 I HN 1.049 nan 8.210 nan 0.000 0.442 225 G N -0.368 108.320 108.800 -0.186 0.000 2.756 225 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.678 225 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.678 225 G C 0.472 175.336 174.900 -0.060 0.000 1.349 225 G CA -0.030 45.010 45.100 -0.099 0.000 0.847 225 G HN 0.313 nan 8.290 nan 0.000 0.548 226 T N -1.830 112.721 114.554 -0.006 0.000 2.978 226 T HA 0.145 4.495 4.350 -0.000 0.000 0.262 226 T C 2.456 177.225 174.700 0.116 0.000 1.063 226 T CA 1.971 64.107 62.100 0.060 0.000 1.140 226 T CB -0.050 68.874 68.868 0.092 0.000 0.886 226 T HN 1.182 nan 8.240 nan 0.000 0.470 227 L N 2.204 123.463 121.223 0.059 0.000 2.072 227 L HA 0.362 4.702 4.340 -0.000 0.000 0.205 227 L C 2.653 179.541 176.870 0.030 0.000 1.079 227 L CA 1.860 56.732 54.840 0.054 0.000 0.752 227 L CB -1.268 40.800 42.059 0.016 0.000 0.906 227 L HN 0.364 nan 8.230 nan 0.000 0.436 228 G N -0.128 108.670 108.800 -0.003 0.000 2.476 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 228 G C 1.605 176.465 174.900 -0.067 0.000 1.164 228 G CA 1.121 46.211 45.100 -0.018 0.000 0.768 228 G HN 0.416 nan 8.290 nan 0.000 0.560 229 I N 0.422 120.900 120.570 -0.154 0.000 2.394 229 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 229 I C 2.383 178.251 176.117 -0.414 0.000 1.136 229 I CA 1.119 62.233 61.300 -0.311 0.000 1.425 229 I CB -0.388 37.346 38.000 -0.443 0.000 1.079 229 I HN 0.297 nan 8.210 nan 0.000 0.425 230 H N -0.621 118.311 119.070 -0.231 0.000 2.403 230 H HA 0.066 4.622 4.556 0.000 0.000 0.298 230 H C 2.358 177.615 175.328 -0.118 0.000 1.059 230 H CA 1.149 57.074 56.048 -0.205 0.000 1.363 230 H CB -0.070 29.587 29.762 -0.175 0.000 1.410 230 H HN 0.177 nan 8.280 nan 0.000 0.528 231 R N 0.029 120.533 120.500 0.006 0.000 2.073 231 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 231 R C 2.018 178.305 176.300 -0.021 0.000 1.134 231 R CA 1.227 57.326 56.100 -0.002 0.000 0.952 231 R CB -0.422 29.880 30.300 0.004 0.000 0.850 231 R HN 0.166 nan 8.270 nan 0.000 0.433 232 L N 0.163 121.362 121.223 -0.039 0.000 1.971 232 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 232 L C 2.191 179.040 176.870 -0.035 0.000 1.072 232 L CA 2.417 57.240 54.840 -0.029 0.000 0.758 232 L CB -1.186 40.850 42.059 -0.038 0.000 0.889 232 L HN 0.272 nan 8.230 nan 0.000 0.433 233 G N -0.889 107.866 108.800 -0.074 0.000 2.442 233 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 233 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 233 G C 1.592 176.469 174.900 -0.039 0.000 1.141 233 G CA 0.974 46.042 45.100 -0.054 0.000 0.763 233 G HN 0.412 nan 8.290 nan 0.000 0.554 234 L N 0.128 121.329 121.223 -0.037 0.000 2.017 234 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 234 L C 2.587 179.394 176.870 -0.105 0.000 1.073 234 L CA 1.669 56.483 54.840 -0.044 0.000 0.745 234 L CB -0.613 41.444 42.059 -0.003 0.000 0.894 234 L HN 0.213 nan 8.230 nan 0.000 0.432 235 L N -1.026 120.142 121.223 -0.091 0.000 2.017 235 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 235 L C 2.349 179.102 176.870 -0.195 0.000 1.073 235 L CA 1.819 56.578 54.840 -0.136 0.000 0.745 235 L CB -0.459 41.561 42.059 -0.066 0.000 0.894 235 L HN 0.287 nan 8.230 nan 0.000 0.432 236 L N -0.730 120.444 121.223 -0.082 0.000 2.012 236 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 236 L C 2.746 179.524 176.870 -0.154 0.000 1.073 236 L CA 1.706 56.540 54.840 -0.011 0.000 0.748 236 L CB -0.855 41.280 42.059 0.127 0.000 0.891 236 L HN 0.549 nan 8.230 nan 0.000 0.431 237 S N -0.430 115.185 115.700 -0.143 0.000 2.406 237 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 237 S C 1.947 176.390 174.600 -0.261 0.000 1.020 237 S CA 0.543 58.632 58.200 -0.185 0.000 0.965 237 S CB -0.504 62.653 63.200 -0.071 0.000 0.798 237 S HN 0.329 nan 8.310 nan 0.000 0.488 238 L N 1.277 122.316 121.223 -0.307 0.000 2.109 238 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 238 L C 2.900 179.584 176.870 -0.311 0.000 1.086 238 L CA 1.223 55.799 54.840 -0.441 0.000 0.760 238 L CB -0.845 40.737 42.059 -0.795 0.000 0.910 238 L HN 0.357 nan 8.230 nan 0.000 0.437 239 S N 0.222 115.666 115.700 -0.426 0.000 2.368 239 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 239 S C 2.209 176.649 174.600 -0.267 0.000 1.030 239 S CA 1.255 59.142 58.200 -0.522 0.000 0.999 239 S CB -0.267 62.082 63.200 -1.418 0.000 0.844 239 S HN 0.499 nan 8.310 nan 0.000 0.459 240 A N 0.835 123.431 122.820 -0.373 0.000 1.940 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 240 A C 2.290 179.737 177.584 -0.229 0.000 1.176 240 A CA 1.628 53.419 52.037 -0.411 0.000 0.631 240 A CB -0.712 17.522 19.000 -1.278 0.000 0.814 240 A HN 0.375 nan 8.150 nan 0.000 0.446 241 V N -1.690 118.148 119.914 -0.127 0.000 2.535 241 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 241 V C 2.157 178.355 176.094 0.173 0.000 1.045 241 V CA 1.507 63.866 62.300 0.099 0.000 1.058 241 V CB -0.797 31.115 31.823 0.149 0.000 0.689 241 V HN 0.628 nan 8.190 nan 0.000 0.461 242 F N 0.812 120.784 119.950 0.036 0.000 2.069 242 F HA -0.205 4.322 4.527 0.000 0.000 0.298 242 F C 1.955 177.666 175.800 -0.149 0.000 1.113 242 F CA 1.904 59.862 58.000 -0.069 0.000 1.214 242 F CB -0.367 38.525 39.000 -0.180 0.000 0.978 242 F HN 0.166 nan 8.300 nan 0.000 0.474 243 F N -0.024 119.978 119.950 0.086 0.000 2.502 243 F HA -0.076 4.451 4.527 0.000 0.000 0.298 243 F C 2.560 178.355 175.800 -0.008 0.000 1.111 243 F CA 1.106 59.112 58.000 0.011 0.000 1.445 243 F CB -0.944 38.149 39.000 0.154 0.000 1.081 243 F HN -0.083 nan 8.300 nan 0.000 0.558 244 S N -0.143 115.674 115.700 0.195 0.000 2.357 244 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 244 S C 2.406 177.084 174.600 0.129 0.000 1.031 244 S CA 1.039 59.365 58.200 0.209 0.000 0.982 244 S CB -0.527 62.848 63.200 0.291 0.000 0.853 244 S HN 0.351 nan 8.310 nan 0.000 0.458 245 A N 1.509 124.345 122.820 0.027 0.000 1.898 245 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 245 A C 2.079 179.614 177.584 -0.083 0.000 1.181 245 A CA 0.867 52.897 52.037 -0.011 0.000 0.620 245 A CB -0.774 18.190 19.000 -0.060 0.000 0.819 245 A HN 0.428 nan 8.150 nan 0.000 0.442 246 L N 0.430 121.494 121.223 -0.266 0.000 1.990 246 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 246 L C 2.933 179.775 176.870 -0.046 0.000 1.072 246 L CA 2.555 57.248 54.840 -0.244 0.000 0.755 246 L CB -0.724 41.108 42.059 -0.379 0.000 0.889 246 L HN 0.761 nan 8.230 nan 0.000 0.432 247 C N -0.424 118.886 119.300 0.017 0.000 2.409 247 C HA -0.175 4.285 4.460 -0.000 0.000 0.284 247 C C 2.544 177.620 174.990 0.143 0.000 1.354 247 C CA 0.414 59.451 59.018 0.031 0.000 1.787 247 C CB -0.594 27.195 27.740 0.081 0.000 1.900 247 C HN 0.552 nan 8.230 nan 0.000 0.520 248 M N -0.396 119.311 119.600 0.179 0.000 2.615 248 M HA 0.231 4.711 4.480 -0.000 0.000 0.262 248 M C 1.947 178.359 176.300 0.186 0.000 1.198 248 M CA 0.634 56.077 55.300 0.238 0.000 1.165 248 M CB -0.985 31.770 32.600 0.258 0.000 1.310 248 M HN 0.402 nan 8.290 nan 0.000 0.494 249 I N 1.929 122.576 120.570 0.127 0.000 2.493 249 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 249 I C 2.011 178.190 176.117 0.103 0.000 1.160 249 I CA 1.123 62.486 61.300 0.105 0.000 1.445 249 I CB -0.246 37.780 38.000 0.043 0.000 1.086 249 I HN 0.299 nan 8.210 nan 0.000 0.433 250 I N -3.460 117.183 120.570 0.121 0.000 3.603 250 I HA 0.122 4.292 4.170 -0.000 0.000 0.297 250 I C 0.255 176.509 176.117 0.229 0.000 1.269 250 I CA 0.136 61.532 61.300 0.160 0.000 1.361 250 I CB -0.697 37.398 38.000 0.157 0.000 1.063 250 I HN -0.089 nan 8.210 nan 0.000 0.448 251 T N 2.569 117.258 114.554 0.224 0.000 2.728 251 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 251 T C 0.925 175.650 174.700 0.041 0.000 0.940 251 T CA 0.468 62.652 62.100 0.141 0.000 1.013 251 T CB 1.127 70.129 68.868 0.224 0.000 0.912 251 T HN 0.641 nan 8.240 nan 0.000 0.484 252 G N 2.828 111.654 108.800 0.043 0.000 2.175 252 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 252 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 252 G C 0.769 175.727 174.900 0.096 0.000 0.982 252 G CA 0.936 46.109 45.100 0.123 0.000 0.641 252 G HN 0.925 nan 8.290 nan 0.000 0.527 253 T N -1.932 112.708 114.554 0.143 0.000 3.393 253 T HA 0.414 4.764 4.350 -0.000 0.000 0.231 253 T C 2.429 177.249 174.700 0.199 0.000 0.983 253 T CA 1.123 63.302 62.100 0.132 0.000 1.272 253 T CB -0.386 68.534 68.868 0.086 0.000 1.214 253 T HN 0.950 nan 8.240 nan 0.000 0.368 254 I N -2.897 117.766 120.570 0.155 0.000 2.703 254 I HA 0.405 4.575 4.170 -0.000 0.000 0.259 254 I C 0.827 176.984 176.117 0.067 0.000 1.151 254 I CA -0.349 61.028 61.300 0.128 0.000 1.470 254 I CB 0.275 38.344 38.000 0.115 0.000 1.112 254 I HN 0.319 nan 8.210 nan 0.000 0.437 255 W N 2.691 123.874 121.300 -0.194 0.000 2.656 255 W HA 0.371 5.031 4.660 -0.000 0.000 0.327 255 W C -1.328 174.938 176.519 -0.422 0.000 1.041 255 W CA -0.912 56.117 57.345 -0.528 0.000 1.229 255 W CB 2.087 31.044 29.460 -0.838 0.000 1.397 255 W HN 0.200 nan 8.180 nan 0.000 0.479 256 F N 1.305 120.792 119.950 -0.772 0.000 2.960 256 F HA 0.349 4.876 4.527 -0.000 0.000 0.345 256 F C 0.080 175.672 175.800 -0.347 0.000 1.147 256 F CA -0.709 57.106 58.000 -0.309 0.000 1.099 256 F CB -0.360 38.560 39.000 -0.134 0.000 1.219 256 F HN -0.099 nan 8.300 nan 0.000 0.525 257 D N 0.816 120.571 120.400 -1.075 0.000 2.539 257 D HA 0.167 4.807 4.640 -0.000 0.000 0.280 257 D C -0.085 176.202 176.300 -0.023 0.000 1.208 257 D CA -0.342 53.330 54.000 -0.546 0.000 1.088 257 D CB 0.485 40.809 40.800 -0.792 0.000 1.149 257 D HN 0.042 nan 8.370 nan 0.000 0.596 258 Q N 0.043 119.942 119.800 0.165 0.000 2.271 258 Q HA -0.009 4.331 4.340 -0.000 0.000 0.273 258 Q C 0.669 177.048 176.000 0.632 0.000 1.051 258 Q CA 0.148 56.176 55.803 0.374 0.000 0.901 258 Q CB 0.705 29.598 28.738 0.259 0.000 1.174 258 Q HN 0.550 nan 8.270 nan 0.000 0.385 259 W N 2.128 123.793 121.300 0.609 0.000 2.374 259 W HA -0.178 4.482 4.660 -0.000 0.000 0.288 259 W C 2.044 178.795 176.519 0.386 0.000 1.218 259 W CA 0.632 58.201 57.345 0.374 0.000 1.245 259 W CB 0.083 29.594 29.460 0.085 0.000 1.126 259 W HN 0.538 nan 8.180 nan 0.000 0.545 260 V N 0.976 121.187 119.914 0.496 0.000 2.324 260 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 260 V C 1.636 177.934 176.094 0.340 0.000 1.060 260 V CA 2.470 64.828 62.300 0.097 0.000 1.042 260 V CB -0.467 31.107 31.823 -0.416 0.000 0.650 260 V HN 0.084 nan 8.190 nan 0.000 0.450 261 D N -1.506 119.126 120.400 0.385 0.000 2.310 261 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 261 D C 1.615 178.170 176.300 0.425 0.000 0.965 261 D CA 1.232 55.454 54.000 0.370 0.000 0.879 261 D CB -0.312 40.691 40.800 0.339 0.000 0.921 261 D HN 0.811 nan 8.370 nan 0.000 0.510 262 W N 0.503 121.904 121.300 0.167 0.000 2.364 262 W HA -0.206 4.454 4.660 -0.000 0.000 0.281 262 W C 1.108 177.627 176.519 0.000 0.000 1.219 262 W CA 0.911 58.112 57.345 -0.240 0.000 1.220 262 W CB -0.439 28.507 29.460 -0.856 0.000 1.127 262 W HN -0.035 nan 8.180 nan 0.000 0.556 263 W N 0.379 121.796 121.300 0.195 0.000 3.180 263 W HA 0.061 4.721 4.660 -0.000 0.000 0.254 263 W C 2.268 178.677 176.519 -0.184 0.000 1.318 263 W CA 0.582 57.913 57.345 -0.022 0.000 1.608 263 W CB -0.654 28.884 29.460 0.131 0.000 1.124 263 W HN -0.029 nan 8.180 nan 0.000 0.694 264 Q N 0.299 120.152 119.800 0.087 0.000 2.224 264 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 264 Q C 2.207 178.198 176.000 -0.015 0.000 0.970 264 Q CA 1.629 57.463 55.803 0.051 0.000 0.865 264 Q CB -0.733 28.060 28.738 0.093 0.000 0.922 264 Q HN 0.631 nan 8.270 nan 0.000 0.445 265 W N 0.048 121.260 121.300 -0.147 0.000 2.325 265 W HA -0.240 4.420 4.660 0.000 0.000 0.299 265 W C 1.441 177.930 176.519 -0.050 0.000 1.215 265 W CA 0.465 57.707 57.345 -0.172 0.000 1.244 265 W CB -1.165 28.088 29.460 -0.344 0.000 1.140 265 W HN 0.324 nan 8.180 nan 0.000 0.523 266 W N 2.334 122.977 121.300 -1.094 0.000 2.407 266 W HA -0.149 4.511 4.660 -0.000 0.000 0.305 266 W C 2.117 178.510 176.519 -0.210 0.000 1.196 266 W CA 2.173 58.953 57.345 -0.941 0.000 1.311 266 W CB -0.724 28.145 29.460 -0.985 0.000 1.135 266 W HN -0.223 nan 8.180 nan 0.000 0.514 267 V N 1.917 121.819 119.914 -0.019 0.000 2.358 267 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 267 V C 2.074 178.167 176.094 -0.001 0.000 1.047 267 V CA 1.728 64.022 62.300 -0.009 0.000 1.035 267 V CB -0.782 31.053 31.823 0.020 0.000 0.658 267 V HN -0.046 nan 8.190 nan 0.000 0.452 268 K N 0.423 120.797 120.400 -0.044 0.000 2.522 268 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 268 K C 0.322 176.813 176.600 -0.183 0.000 1.026 268 K CA 0.021 56.269 56.287 -0.065 0.000 1.119 268 K CB -0.509 31.975 32.500 -0.027 0.000 0.856 268 K HN 0.392 nan 8.250 nan 0.000 0.513 269 L N 2.960 123.972 121.223 -0.352 0.000 2.455 269 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 269 L C -0.849 175.513 176.870 -0.848 0.000 1.174 269 L CA -1.137 53.217 54.840 -0.810 0.000 0.869 269 L CB 0.377 41.503 42.059 -1.556 0.000 1.130 269 L HN -0.055 nan 8.230 nan 0.000 0.474 270 P HA -0.231 nan 4.420 nan 0.000 0.216 270 P C 1.193 178.333 177.300 -0.267 0.000 1.157 270 P CA 1.794 64.705 63.100 -0.316 0.000 0.880 270 P CB -0.207 31.400 31.700 -0.155 0.000 0.791 271 W N -0.156 120.948 121.300 -0.327 0.000 2.721 271 W HA -0.006 4.654 4.660 -0.000 0.000 0.245 271 W C 0.946 177.373 176.519 -0.154 0.000 1.276 271 W CA 0.305 57.477 57.345 -0.288 0.000 1.342 271 W CB -1.671 27.563 29.460 -0.376 0.000 1.135 271 W HN 0.186 nan 8.180 nan 0.000 0.654 272 W N -2.208 118.972 121.300 -0.201 0.000 1.857 272 W HA 0.621 5.281 4.660 -0.000 0.000 0.244 272 W C 1.584 178.006 176.519 -0.161 0.000 0.859 272 W CA -0.952 56.321 57.345 -0.120 0.000 1.112 272 W CB -1.138 28.272 29.460 -0.083 0.000 0.967 272 W HN -0.089 nan 8.180 nan 0.000 0.524 273 A N 2.100 125.002 122.820 0.138 0.000 1.958 273 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 273 A C 1.742 179.352 177.584 0.044 0.000 1.178 273 A CA 2.345 54.420 52.037 0.063 0.000 0.642 273 A CB -0.708 18.271 19.000 -0.036 0.000 0.816 273 A HN 0.391 nan 8.150 nan 0.000 0.453 274 N N -0.748 117.978 118.700 0.044 0.000 2.205 274 N HA 0.207 4.947 4.740 -0.000 0.000 0.201 274 N C -0.094 175.440 175.510 0.040 0.000 1.128 274 N CA -0.026 53.043 53.050 0.031 0.000 0.867 274 N CB 0.320 38.818 38.487 0.018 0.000 0.996 274 N HN 0.474 nan 8.380 nan 0.000 0.503 275 I N 2.970 123.577 120.570 0.062 0.000 2.618 275 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 275 I C -1.837 174.298 176.117 0.029 0.000 1.146 275 I CA -1.225 60.108 61.300 0.057 0.000 1.425 275 I CB 0.126 38.179 38.000 0.089 0.000 1.383 275 I HN -0.211 nan 8.210 nan 0.000 0.562 276 P HA 0.459 nan 4.420 nan 0.000 0.277 276 P C 0.137 177.440 177.300 0.004 0.000 1.271 276 P CA 0.059 63.165 63.100 0.010 0.000 0.795 276 P CB 0.724 32.431 31.700 0.010 0.000 1.101 277 G N -1.542 107.257 108.800 -0.002 0.000 2.685 277 G HA2 0.386 4.346 3.960 -0.000 0.000 0.387 277 G HA3 0.386 4.346 3.960 -0.000 0.000 0.387 277 G C 0.107 174.996 174.900 -0.019 0.000 1.324 277 G CA 0.013 45.108 45.100 -0.008 0.000 0.878 277 G HN 1.063 nan 8.290 nan 0.000 0.527 278 G N -1.597 107.189 108.800 -0.023 0.000 2.601 278 G HA2 0.042 4.002 3.960 -0.000 0.000 0.252 278 G HA3 0.042 4.002 3.960 -0.000 0.000 0.252 278 G C 0.932 175.815 174.900 -0.030 0.000 1.294 278 G CA 0.736 45.816 45.100 -0.035 0.000 0.912 278 G HN 1.657 nan 8.290 nan 0.000 0.574 279 I N 0.585 121.133 120.570 -0.036 0.000 3.035 279 I HA 0.079 4.249 4.170 -0.000 0.000 0.271 279 I C 1.656 177.758 176.117 -0.024 0.000 1.190 279 I CA 1.027 62.310 61.300 -0.027 0.000 1.472 279 I CB -0.727 37.256 38.000 -0.029 0.000 1.116 279 I HN 0.424 nan 8.210 nan 0.000 0.443 280 N N 1.159 119.840 118.700 -0.032 0.000 2.234 280 N HA 0.266 5.006 4.740 -0.000 0.000 0.227 280 N C 0.560 176.058 175.510 -0.021 0.000 1.151 280 N CA 0.201 53.235 53.050 -0.025 0.000 0.865 280 N CB 1.786 40.254 38.487 -0.032 0.000 1.066 280 N HN 0.297 nan 8.380 nan 0.000 0.515 281 G N 0.000 108.789 108.800 -0.018 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925