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 2cev_1_F DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.732 176.600 0.219 0.000 0.988 2 K CA 0.000 56.405 56.287 0.196 0.000 0.838 2 K CB 0.000 32.642 32.500 0.237 0.000 1.064 3 P HA 0.167 nan 4.420 nan 0.000 0.268 3 P C -0.798 176.555 177.300 0.089 0.000 1.208 3 P CA -0.071 63.104 63.100 0.125 0.000 0.777 3 P CB 0.461 32.211 31.700 0.083 0.000 0.875 4 I N 0.565 121.125 120.570 -0.018 0.000 2.603 4 I HA 0.316 4.486 4.170 -0.000 0.000 0.300 4 I C -0.092 176.013 176.117 -0.020 0.000 1.017 4 I CA -0.372 60.886 61.300 -0.071 0.000 1.098 4 I CB 1.905 39.635 38.000 -0.450 0.000 1.279 4 I HN 0.153 nan 8.210 nan 0.000 0.437 5 S N 5.741 121.470 115.700 0.049 0.000 2.605 5 S HA 0.572 5.042 4.470 -0.000 0.000 0.308 5 S C -0.411 174.218 174.600 0.047 0.000 1.113 5 S CA -0.486 57.736 58.200 0.037 0.000 1.049 5 S CB 1.088 64.318 63.200 0.050 0.000 1.001 5 S HN 0.325 nan 8.310 nan 0.000 0.480 6 I N 3.789 124.367 120.570 0.013 0.000 2.365 6 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 6 I C -0.584 175.549 176.117 0.027 0.000 1.004 6 I CA -0.323 60.989 61.300 0.020 0.000 1.311 6 I CB 0.821 38.811 38.000 -0.017 0.000 1.401 6 I HN 0.471 nan 8.210 nan 0.000 0.491 7 I N 5.409 126.005 120.570 0.043 0.000 2.418 7 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 7 I C 0.447 176.583 176.117 0.032 0.000 1.008 7 I CA -0.419 60.902 61.300 0.036 0.000 1.104 7 I CB 1.884 39.911 38.000 0.046 0.000 1.264 7 I HN 0.572 nan 8.210 nan 0.000 0.438 8 G N 5.059 113.868 108.800 0.015 0.000 2.377 8 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 8 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 8 G C -0.706 174.201 174.900 0.012 0.000 1.150 8 G CA -0.300 44.803 45.100 0.005 0.000 0.847 8 G HN 0.366 nan 8.290 nan 0.000 0.501 9 V N 3.398 123.320 119.914 0.013 0.000 2.443 9 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 9 V C -2.120 173.980 176.094 0.010 0.000 1.002 9 V CA -1.323 60.988 62.300 0.018 0.000 0.840 9 V CB 1.906 33.747 31.823 0.031 0.000 1.042 9 V HN 0.720 nan 8.190 nan 0.000 0.446 10 P HA 0.167 nan 4.420 nan 0.000 0.235 10 P C -0.394 176.906 177.300 0.001 0.000 1.765 10 P CA -0.082 63.016 63.100 -0.005 0.000 1.034 10 P CB 0.358 32.053 31.700 -0.010 0.000 1.984 11 M N 2.991 122.595 119.600 0.006 0.000 2.180 11 M HA 0.282 4.762 4.480 -0.000 0.000 0.350 11 M C 0.103 176.403 176.300 0.001 0.000 1.125 11 M CA -0.053 55.252 55.300 0.008 0.000 1.031 11 M CB 1.175 33.789 32.600 0.023 0.000 1.623 11 M HN -0.143 nan 8.290 nan 0.000 0.451 12 D N 3.613 124.006 120.400 -0.011 0.000 2.539 12 D HA 0.058 4.698 4.640 -0.000 0.000 0.232 12 D C 0.641 176.913 176.300 -0.048 0.000 1.256 12 D CA 0.158 54.139 54.000 -0.030 0.000 0.810 12 D CB -0.566 40.216 40.800 -0.030 0.000 1.090 12 D HN 0.697 nan 8.370 nan 0.000 0.519 13 L N 0.375 121.580 121.223 -0.030 0.000 2.478 13 L HA 0.235 4.575 4.340 -0.000 0.000 0.223 13 L C 2.143 178.989 176.870 -0.040 0.000 1.140 13 L CA 1.091 55.912 54.840 -0.032 0.000 0.842 13 L CB -0.027 42.023 42.059 -0.015 0.000 0.953 13 L HN 0.206 nan 8.230 nan 0.000 0.452 14 G N -0.298 108.480 108.800 -0.036 0.000 2.920 14 G HA2 0.086 4.046 3.960 -0.000 0.000 0.208 14 G HA3 0.086 4.046 3.960 -0.000 0.000 0.208 14 G C 0.376 175.175 174.900 -0.169 0.000 1.159 14 G CA 0.161 45.252 45.100 -0.015 0.000 0.784 14 G HN 0.474 nan 8.290 nan 0.000 0.535 15 Q N -2.719 116.914 119.800 -0.279 0.000 2.814 15 Q HA 0.477 4.817 4.340 -0.000 0.000 0.322 15 Q C 0.280 176.154 176.000 -0.210 0.000 0.861 15 Q CA -0.110 55.431 55.803 -0.437 0.000 0.773 15 Q CB 0.351 28.485 28.738 -1.008 0.000 1.423 15 Q HN 0.000 nan 8.270 nan 0.000 0.495 16 T N -3.186 111.268 114.554 -0.167 0.000 3.040 16 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 16 T C 0.031 174.692 174.700 -0.066 0.000 1.058 16 T CA -0.253 61.794 62.100 -0.089 0.000 0.988 16 T CB -0.018 68.816 68.868 -0.057 0.000 0.993 16 T HN 0.414 nan 8.240 nan 0.000 0.519 17 R N 2.205 122.662 120.500 -0.072 0.000 2.202 17 R HA 0.456 4.796 4.340 -0.000 0.000 0.334 17 R C -0.121 176.157 176.300 -0.036 0.000 1.036 17 R CA -0.858 55.218 56.100 -0.040 0.000 0.878 17 R CB 0.799 31.084 30.300 -0.025 0.000 1.067 17 R HN 0.095 nan 8.270 nan 0.000 0.457 18 R N 0.861 121.346 120.500 -0.024 0.000 2.641 18 R HA 0.180 4.519 4.340 -0.000 0.000 0.269 18 R C 1.218 177.512 176.300 -0.011 0.000 1.074 18 R CA 0.600 56.689 56.100 -0.019 0.000 1.133 18 R CB 0.758 31.050 30.300 -0.013 0.000 1.029 18 R HN 1.004 nan 8.270 nan 0.000 0.488 19 G N -0.325 108.469 108.800 -0.009 0.000 2.352 19 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.204 19 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.204 19 G C 0.634 175.532 174.900 -0.004 0.000 1.004 19 G CA 0.096 45.194 45.100 -0.003 0.000 0.648 19 G HN 0.454 nan 8.290 nan 0.000 0.491 20 V N 2.816 122.726 119.914 -0.007 0.000 2.913 20 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 20 V C 2.382 178.471 176.094 -0.007 0.000 1.098 20 V CA 2.753 65.051 62.300 -0.004 0.000 1.121 20 V CB -0.354 31.468 31.823 -0.001 0.000 0.714 20 V HN 0.669 nan 8.190 nan 0.000 0.487 21 D N -0.751 119.643 120.400 -0.010 0.000 2.348 21 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 21 D C 1.753 178.042 176.300 -0.018 0.000 0.970 21 D CA 0.893 54.886 54.000 -0.011 0.000 0.889 21 D CB -0.187 40.607 40.800 -0.009 0.000 0.912 21 D HN 0.520 nan 8.370 nan 0.000 0.524 22 M N 0.350 119.939 119.600 -0.019 0.000 2.495 22 M HA 0.187 4.667 4.480 -0.000 0.000 0.237 22 M C 2.124 178.393 176.300 -0.052 0.000 1.131 22 M CA 0.379 55.661 55.300 -0.030 0.000 1.032 22 M CB 0.476 33.070 32.600 -0.011 0.000 1.513 22 M HN 0.048 nan 8.290 nan 0.000 0.488 23 G N 2.169 110.947 108.800 -0.037 0.000 2.440 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 23 G C -1.084 173.776 174.900 -0.068 0.000 1.154 23 G CA 0.675 45.752 45.100 -0.039 0.000 0.767 23 G HN 0.335 nan 8.290 nan 0.000 0.552 24 P HA -0.029 nan 4.420 nan 0.000 0.215 24 P C 2.228 179.420 177.300 -0.180 0.000 1.157 24 P CA 1.595 64.640 63.100 -0.090 0.000 0.868 24 P CB -0.044 31.618 31.700 -0.064 0.000 0.788 25 S N -1.012 114.534 115.700 -0.257 0.000 2.428 25 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 25 S C 1.963 176.115 174.600 -0.747 0.000 1.014 25 S CA 0.993 58.862 58.200 -0.553 0.000 0.957 25 S CB -0.866 62.012 63.200 -0.537 0.000 0.784 25 S HN 0.099 nan 8.310 nan 0.000 0.499 26 A N 1.444 124.057 122.820 -0.345 0.000 1.930 26 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 26 A C 2.081 179.592 177.584 -0.122 0.000 1.175 26 A CA 1.202 53.139 52.037 -0.167 0.000 0.627 26 A CB -0.494 18.473 19.000 -0.054 0.000 0.815 26 A HN 0.467 nan 8.150 nan 0.000 0.443 27 M N -1.392 118.128 119.600 -0.134 0.000 2.200 27 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 27 M C 2.382 178.625 176.300 -0.095 0.000 1.066 27 M CA 1.191 56.435 55.300 -0.093 0.000 1.127 27 M CB -0.245 32.302 32.600 -0.088 0.000 1.379 27 M HN 0.347 nan 8.290 nan 0.000 0.420 28 R N -0.516 119.884 120.500 -0.167 0.000 2.081 28 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 28 R C 2.010 178.340 176.300 0.050 0.000 1.131 28 R CA 1.411 57.446 56.100 -0.108 0.000 0.960 28 R CB -0.288 29.898 30.300 -0.190 0.000 0.856 28 R HN 0.325 nan 8.270 nan 0.000 0.436 29 Y N -0.062 120.229 120.300 -0.016 0.000 2.352 29 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 29 Y C 2.149 178.040 175.900 -0.015 0.000 1.136 29 Y CA 0.226 58.318 58.100 -0.013 0.000 1.227 29 Y CB -0.698 37.756 38.460 -0.009 0.000 0.991 29 Y HN 0.082 nan 8.280 nan 0.000 0.545 30 A N -0.381 122.506 122.820 0.112 0.000 2.235 30 A HA 0.358 4.678 4.320 -0.000 0.000 0.208 30 A C 1.965 179.570 177.584 0.034 0.000 1.172 30 A CA 0.915 52.986 52.037 0.057 0.000 0.786 30 A CB -1.054 17.959 19.000 0.022 0.000 0.804 30 A HN 0.584 nan 8.150 nan 0.000 0.479 31 G N -1.584 107.241 108.800 0.041 0.000 2.165 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 31 G C 0.874 175.764 174.900 -0.016 0.000 1.035 31 G CA 0.642 45.752 45.100 0.017 0.000 0.744 31 G HN 0.998 nan 8.290 nan 0.000 0.501 32 V N 0.513 120.404 119.914 -0.037 0.000 2.332 32 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 32 V C 2.640 178.686 176.094 -0.081 0.000 1.055 32 V CA 2.498 64.752 62.300 -0.076 0.000 1.038 32 V CB -0.306 31.455 31.823 -0.103 0.000 0.651 32 V HN 0.515 nan 8.190 nan 0.000 0.450 33 I N 0.048 120.583 120.570 -0.058 0.000 2.179 33 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 33 I C 2.537 178.625 176.117 -0.049 0.000 1.088 33 I CA 1.717 62.982 61.300 -0.059 0.000 1.357 33 I CB -1.452 36.529 38.000 -0.031 0.000 1.051 33 I HN 0.385 nan 8.210 nan 0.000 0.409 34 E N 0.484 120.666 120.200 -0.031 0.000 2.077 34 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 34 E C 2.236 178.815 176.600 -0.035 0.000 0.989 34 E CA 0.984 57.368 56.400 -0.026 0.000 0.800 34 E CB -0.320 29.371 29.700 -0.014 0.000 0.746 34 E HN 0.187 nan 8.360 nan 0.000 0.452 35 R N 0.451 120.928 120.500 -0.038 0.000 2.073 35 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 35 R C 2.006 178.284 176.300 -0.037 0.000 1.134 35 R CA 1.280 57.360 56.100 -0.035 0.000 0.952 35 R CB -0.509 29.770 30.300 -0.036 0.000 0.850 35 R HN 0.224 nan 8.270 nan 0.000 0.433 36 L N -0.264 120.917 121.223 -0.070 0.000 2.179 36 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 36 L C 2.152 179.033 176.870 0.019 0.000 1.096 36 L CA 1.127 55.919 54.840 -0.080 0.000 0.779 36 L CB -0.391 41.491 42.059 -0.295 0.000 0.922 36 L HN 0.285 nan 8.230 nan 0.000 0.443 37 E N 0.085 120.272 120.200 -0.022 0.000 2.150 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 37 E C 2.241 178.796 176.600 -0.075 0.000 0.985 37 E CA 0.568 56.959 56.400 -0.014 0.000 0.814 37 E CB 0.020 29.708 29.700 -0.019 0.000 0.752 37 E HN 0.290 nan 8.360 nan 0.000 0.466 38 R N 0.754 121.196 120.500 -0.096 0.000 2.127 38 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 38 R C 1.786 177.885 176.300 -0.335 0.000 1.134 38 R CA 0.829 56.823 56.100 -0.177 0.000 0.975 38 R CB -0.057 30.182 30.300 -0.101 0.000 0.865 38 R HN 0.180 nan 8.270 nan 0.000 0.447 39 L N 0.400 121.517 121.223 -0.175 0.000 2.645 39 L HA 0.032 4.372 4.340 -0.000 0.000 0.235 39 L C -0.127 176.590 176.870 -0.256 0.000 1.150 39 L CA 0.125 54.867 54.840 -0.164 0.000 0.911 39 L CB -0.276 41.862 42.059 0.132 0.000 1.077 39 L HN 0.373 nan 8.230 nan 0.000 0.438 40 H N -3.490 115.536 119.070 -0.072 0.000 2.969 40 H HA -0.187 4.369 4.556 -0.000 0.000 0.269 40 H C -0.326 174.889 175.328 -0.188 0.000 1.230 40 H CA 0.395 56.367 56.048 -0.127 0.000 1.123 40 H CB -2.277 27.392 29.762 -0.156 0.000 1.289 40 H HN 0.253 nan 8.280 nan 0.000 0.364 41 Y N 1.036 121.327 120.300 -0.015 0.000 2.307 41 Y HA 0.252 4.802 4.550 -0.000 0.000 0.324 41 Y C 1.164 177.033 175.900 -0.051 0.000 1.238 41 Y CA -0.256 57.808 58.100 -0.061 0.000 1.280 41 Y CB 0.697 39.056 38.460 -0.168 0.000 1.248 41 Y HN 0.082 nan 8.280 nan 0.000 0.508 42 D N 2.886 123.376 120.400 0.150 0.000 2.411 42 D HA 0.203 4.843 4.640 -0.000 0.000 0.225 42 D C -1.288 175.042 176.300 0.049 0.000 1.156 42 D CA -0.222 53.821 54.000 0.073 0.000 0.874 42 D CB 0.013 40.848 40.800 0.058 0.000 1.034 42 D HN 0.388 nan 8.370 nan 0.000 0.502 43 I N 2.468 123.046 120.570 0.013 0.000 2.404 43 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 43 I C -0.891 175.210 176.117 -0.027 0.000 0.992 43 I CA -0.538 60.736 61.300 -0.043 0.000 1.149 43 I CB 1.520 39.462 38.000 -0.097 0.000 1.315 43 I HN 0.376 nan 8.210 nan 0.000 0.446 44 E N 5.877 126.060 120.200 -0.028 0.000 2.234 44 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 44 E C -1.684 174.907 176.600 -0.014 0.000 0.877 44 E CA -0.719 55.674 56.400 -0.011 0.000 0.758 44 E CB 1.363 31.065 29.700 0.003 0.000 1.170 44 E HN 0.573 nan 8.360 nan 0.000 0.415 45 D N 5.261 125.656 120.400 -0.009 0.000 2.427 45 D HA 0.176 4.816 4.640 -0.000 0.000 0.226 45 D C 0.680 176.982 176.300 0.003 0.000 1.076 45 D CA -0.373 53.623 54.000 -0.007 0.000 0.849 45 D CB 1.004 41.798 40.800 -0.009 0.000 1.052 45 D HN 0.568 nan 8.370 nan 0.000 0.515 46 L N 3.022 124.249 121.223 0.008 0.000 2.610 46 L HA 0.218 4.558 4.340 -0.000 0.000 0.232 46 L C 1.516 178.393 176.870 0.012 0.000 1.149 46 L CA 0.309 55.157 54.840 0.013 0.000 0.872 46 L CB -0.816 41.254 42.059 0.019 0.000 0.992 46 L HN 0.652 nan 8.230 nan 0.000 0.447 47 G N 0.208 109.012 108.800 0.007 0.000 2.615 47 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 47 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 47 G C -1.048 173.854 174.900 0.005 0.000 1.339 47 G CA -0.620 44.484 45.100 0.006 0.000 0.884 47 G HN 0.170 nan 8.290 nan 0.000 0.559 48 D N -0.075 120.328 120.400 0.005 0.000 2.252 48 D HA 0.600 5.240 4.640 -0.000 0.000 0.245 48 D C 0.580 176.886 176.300 0.011 0.000 1.009 48 D CA -0.548 53.455 54.000 0.005 0.000 0.870 48 D CB 1.296 42.095 40.800 -0.002 0.000 1.251 48 D HN 0.418 nan 8.370 nan 0.000 0.460 49 I N 2.413 122.992 120.570 0.014 0.000 2.496 49 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 49 I C -2.010 174.115 176.117 0.014 0.000 1.080 49 I CA -1.996 59.315 61.300 0.017 0.000 1.404 49 I CB 0.070 38.083 38.000 0.022 0.000 1.403 49 I HN -0.019 nan 8.210 nan 0.000 0.539 50 P HA 0.230 nan 4.420 nan 0.000 0.271 50 P C -0.607 176.699 177.300 0.011 0.000 1.226 50 P CA -0.070 63.037 63.100 0.011 0.000 0.765 50 P CB 0.497 32.204 31.700 0.012 0.000 0.835 51 I N 2.518 123.093 120.570 0.009 0.000 2.460 51 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 51 I C 1.171 177.291 176.117 0.006 0.000 0.989 51 I CA -0.582 60.723 61.300 0.008 0.000 1.173 51 I CB 1.312 39.316 38.000 0.007 0.000 1.338 51 I HN 0.356 nan 8.210 nan 0.000 0.456 52 G N 4.641 113.444 108.800 0.005 0.000 2.562 52 G HA2 0.357 4.317 3.960 -0.000 0.000 0.275 52 G HA3 0.357 4.317 3.960 -0.000 0.000 0.275 52 G C -0.115 174.785 174.900 0.001 0.000 1.196 52 G CA -0.503 44.599 45.100 0.003 0.000 0.908 52 G HN 0.429 nan 8.290 nan 0.000 0.524 53 K N 0.038 120.439 120.400 0.001 0.000 2.185 53 K HA 0.448 4.768 4.320 -0.000 0.000 0.271 53 K C 0.390 176.988 176.600 -0.002 0.000 1.013 53 K CA -0.418 55.868 56.287 -0.001 0.000 0.943 53 K CB 1.520 34.020 32.500 0.000 0.000 0.998 53 K HN 0.523 nan 8.250 nan 0.000 0.468 54 A N 2.798 125.615 122.820 -0.005 0.000 2.484 54 A HA 0.017 4.337 4.320 -0.000 0.000 0.268 54 A C 0.484 178.066 177.584 -0.003 0.000 1.114 54 A CA -0.036 51.997 52.037 -0.006 0.000 0.780 54 A CB -0.125 18.869 19.000 -0.010 0.000 1.061 54 A HN 0.642 nan 8.150 nan 0.000 0.505 55 E N 2.352 122.552 120.200 -0.001 0.000 2.349 55 E HA 0.114 4.464 4.350 -0.000 0.000 0.265 55 E C 0.316 176.922 176.600 0.009 0.000 1.064 55 E CA -0.645 55.758 56.400 0.004 0.000 0.886 55 E CB 0.503 30.206 29.700 0.005 0.000 1.036 55 E HN 0.676 nan 8.360 nan 0.000 0.413 56 R N 3.049 123.559 120.500 0.016 0.000 2.504 56 R HA -0.163 4.177 4.340 -0.000 0.000 0.302 56 R C 1.283 177.609 176.300 0.044 0.000 0.893 56 R CA -0.139 55.978 56.100 0.028 0.000 1.138 56 R CB 0.088 30.413 30.300 0.042 0.000 0.880 56 R HN 0.514 nan 8.270 nan 0.000 0.415 57 L N 4.433 125.679 121.223 0.039 0.000 2.127 57 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 57 L C 1.560 178.505 176.870 0.125 0.000 1.089 57 L CA 1.953 56.825 54.840 0.053 0.000 0.757 57 L CB -0.615 41.461 42.059 0.028 0.000 0.899 57 L HN 0.749 nan 8.230 nan 0.000 0.434 58 H N -0.745 118.322 119.070 -0.005 0.000 2.462 58 H HA -0.015 4.541 4.556 -0.000 0.000 0.292 58 H C 1.840 177.167 175.328 -0.002 0.000 1.049 58 H CA 1.482 57.529 56.048 -0.002 0.000 1.334 58 H CB 0.306 30.067 29.762 -0.002 0.000 1.404 58 H HN 0.523 nan 8.280 nan 0.000 0.544 59 E N -0.446 119.811 120.200 0.096 0.000 2.498 59 E HA 0.028 4.378 4.350 -0.000 0.000 0.203 59 E C 0.188 176.800 176.600 0.020 0.000 1.013 59 E CA -0.193 56.227 56.400 0.033 0.000 0.927 59 E CB 0.554 30.275 29.700 0.034 0.000 1.012 59 E HN 0.242 nan 8.360 nan 0.000 0.482 60 Q N -1.334 118.481 119.800 0.025 0.000 2.237 60 Q HA 0.294 4.634 4.340 -0.000 0.000 0.219 60 Q C 1.162 177.160 176.000 -0.003 0.000 0.999 60 Q CA 0.661 56.469 55.803 0.007 0.000 0.959 60 Q CB 0.915 29.656 28.738 0.005 0.000 1.173 60 Q HN 0.119 nan 8.270 nan 0.000 0.527 61 G N 0.294 109.083 108.800 -0.020 0.000 2.450 61 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 61 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 61 G C -0.202 174.679 174.900 -0.031 0.000 1.130 61 G CA 0.954 46.035 45.100 -0.032 0.000 0.760 61 G HN 0.582 nan 8.290 nan 0.000 0.557 62 D N -2.430 117.949 120.400 -0.036 0.000 2.812 62 D HA 0.167 4.807 4.640 -0.000 0.000 0.210 62 D C 1.247 177.545 176.300 -0.002 0.000 1.260 62 D CA 0.302 54.293 54.000 -0.014 0.000 0.817 62 D CB 1.334 42.111 40.800 -0.039 0.000 1.694 62 D HN 0.089 nan 8.370 nan 0.000 0.530 63 S N 3.315 119.027 115.700 0.019 0.000 2.380 63 S HA -0.245 4.225 4.470 -0.000 0.000 0.217 63 S C 1.570 176.181 174.600 0.018 0.000 1.036 63 S CA 0.884 59.099 58.200 0.026 0.000 1.050 63 S CB -0.359 62.862 63.200 0.035 0.000 1.016 63 S HN 0.676 nan 8.310 nan 0.000 0.419 64 R N 1.750 122.264 120.500 0.023 0.000 2.395 64 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 64 R C -0.134 176.175 176.300 0.015 0.000 1.076 64 R CA 0.515 56.628 56.100 0.022 0.000 1.059 64 R CB -1.008 29.310 30.300 0.030 0.000 0.860 64 R HN 0.484 nan 8.270 nan 0.000 0.476 65 L N 1.919 123.142 121.223 0.001 0.000 2.480 65 L HA 0.359 4.699 4.340 -0.000 0.000 0.253 65 L C -0.336 176.516 176.870 -0.030 0.000 1.324 65 L CA -0.501 54.325 54.840 -0.023 0.000 0.916 65 L CB 1.328 43.346 42.059 -0.069 0.000 1.160 65 L HN -0.063 nan 8.230 nan 0.000 0.503 66 R N 2.320 122.811 120.500 -0.014 0.000 2.538 66 R HA 0.044 4.384 4.340 -0.000 0.000 0.282 66 R C 0.329 176.616 176.300 -0.023 0.000 1.009 66 R CA 0.040 56.131 56.100 -0.015 0.000 1.063 66 R CB 0.085 30.377 30.300 -0.013 0.000 0.945 66 R HN 0.503 nan 8.270 nan 0.000 0.414 67 N N 1.377 120.063 118.700 -0.023 0.000 2.725 67 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 67 N C 0.756 176.245 175.510 -0.035 0.000 1.103 67 N CA 0.685 53.721 53.050 -0.024 0.000 0.707 67 N CB -0.840 37.635 38.487 -0.020 0.000 1.043 67 N HN 0.479 nan 8.380 nan 0.000 0.553 68 L N 0.723 121.911 121.223 -0.058 0.000 1.997 68 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 68 L C 2.123 178.949 176.870 -0.074 0.000 1.074 68 L CA 2.207 56.990 54.840 -0.094 0.000 0.763 68 L CB -0.376 41.576 42.059 -0.179 0.000 0.890 68 L HN 0.240 nan 8.230 nan 0.000 0.434 69 K N -0.862 119.505 120.400 -0.057 0.000 2.057 69 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 69 K C 2.061 178.650 176.600 -0.019 0.000 1.049 69 K CA 1.383 57.650 56.287 -0.034 0.000 0.931 69 K CB -0.440 32.047 32.500 -0.022 0.000 0.714 69 K HN 0.498 nan 8.250 nan 0.000 0.440 70 A N 0.859 123.669 122.820 -0.016 0.000 1.930 70 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 70 A C 2.339 179.921 177.584 -0.003 0.000 1.175 70 A CA 1.146 53.179 52.037 -0.007 0.000 0.627 70 A CB -0.463 18.533 19.000 -0.006 0.000 0.815 70 A HN 0.065 nan 8.150 nan 0.000 0.443 71 V N -0.246 119.664 119.914 -0.008 0.000 2.358 71 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 71 V C 3.040 179.137 176.094 0.005 0.000 1.047 71 V CA 1.821 64.123 62.300 0.002 0.000 1.035 71 V CB -1.096 30.727 31.823 0.001 0.000 0.658 71 V HN 0.594 nan 8.190 nan 0.000 0.452 72 A N 0.934 123.750 122.820 -0.007 0.000 1.898 72 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 72 A C 2.222 179.809 177.584 0.006 0.000 1.181 72 A CA 1.868 53.904 52.037 -0.002 0.000 0.620 72 A CB -0.495 18.498 19.000 -0.012 0.000 0.819 72 A HN 0.780 nan 8.150 nan 0.000 0.442 73 E N -0.050 120.153 120.200 0.004 0.000 2.106 73 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 73 E C 1.964 178.572 176.600 0.014 0.000 0.984 73 E CA 1.075 57.480 56.400 0.009 0.000 0.806 73 E CB -0.441 29.263 29.700 0.007 0.000 0.750 73 E HN 0.445 nan 8.360 nan 0.000 0.458 74 A N 1.636 124.464 122.820 0.014 0.000 1.930 74 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 74 A C 2.042 179.640 177.584 0.024 0.000 1.175 74 A CA 1.414 53.462 52.037 0.018 0.000 0.627 74 A CB -0.509 18.502 19.000 0.018 0.000 0.815 74 A HN 0.198 nan 8.150 nan 0.000 0.443 75 N N -0.214 118.500 118.700 0.024 0.000 2.331 75 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 75 N C 1.514 177.040 175.510 0.025 0.000 1.019 75 N CA 0.925 53.991 53.050 0.028 0.000 0.881 75 N CB -0.172 38.331 38.487 0.027 0.000 0.972 75 N HN 0.467 nan 8.380 nan 0.000 0.435 76 E N 1.279 121.492 120.200 0.022 0.000 2.072 76 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 76 E C 1.732 178.351 176.600 0.031 0.000 0.985 76 E CA 0.822 57.237 56.400 0.025 0.000 0.801 76 E CB -0.011 29.702 29.700 0.022 0.000 0.750 76 E HN 0.404 nan 8.360 nan 0.000 0.452 77 K N 0.531 120.948 120.400 0.028 0.000 2.057 77 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 77 K C 2.228 178.849 176.600 0.035 0.000 1.049 77 K CA 0.738 57.043 56.287 0.030 0.000 0.931 77 K CB -0.225 32.290 32.500 0.025 0.000 0.714 77 K HN -0.004 nan 8.250 nan 0.000 0.440 78 L N 1.318 122.562 121.223 0.036 0.000 2.017 78 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 78 L C 2.232 179.131 176.870 0.048 0.000 1.073 78 L CA 1.846 56.710 54.840 0.041 0.000 0.745 78 L CB -0.811 41.273 42.059 0.042 0.000 0.894 78 L HN 0.130 nan 8.230 nan 0.000 0.432 79 A N -0.337 122.512 122.820 0.049 0.000 1.883 79 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 79 A C 2.472 180.103 177.584 0.079 0.000 1.186 79 A CA 2.225 54.301 52.037 0.065 0.000 0.624 79 A CB -1.304 17.733 19.000 0.061 0.000 0.822 79 A HN 0.609 nan 8.150 nan 0.000 0.444 80 A N -0.286 122.573 122.820 0.065 0.000 1.877 80 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 80 A C 2.529 180.150 177.584 0.061 0.000 1.186 80 A CA 2.278 54.353 52.037 0.064 0.000 0.620 80 A CB -1.064 17.965 19.000 0.049 0.000 0.822 80 A HN 1.117 nan 8.150 nan 0.000 0.443 81 A N -0.738 122.113 122.820 0.052 0.000 1.902 81 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 81 A C 2.231 179.845 177.584 0.049 0.000 1.181 81 A CA 1.757 53.822 52.037 0.046 0.000 0.623 81 A CB -0.880 18.143 19.000 0.039 0.000 0.818 81 A HN 0.385 nan 8.150 nan 0.000 0.443 82 V N 0.620 120.567 119.914 0.056 0.000 2.358 82 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 82 V C 2.409 178.541 176.094 0.063 0.000 1.047 82 V CA 2.317 64.649 62.300 0.052 0.000 1.035 82 V CB -0.703 31.151 31.823 0.052 0.000 0.658 82 V HN 0.678 nan 8.190 nan 0.000 0.452 83 D N -0.209 120.258 120.400 0.112 0.000 2.104 83 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 83 D C 2.224 178.592 176.300 0.114 0.000 0.994 83 D CA 1.675 55.793 54.000 0.197 0.000 0.830 83 D CB -0.232 40.684 40.800 0.193 0.000 0.959 83 D HN 0.438 nan 8.370 nan 0.000 0.452 84 Q N 0.434 120.278 119.800 0.073 0.000 2.096 84 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 84 Q C 2.267 178.277 176.000 0.018 0.000 0.982 84 Q CA 1.342 57.173 55.803 0.046 0.000 0.850 84 Q CB -0.351 28.412 28.738 0.041 0.000 0.901 84 Q HN 0.260 nan 8.270 nan 0.000 0.422 85 V N 0.651 120.572 119.914 0.013 0.000 2.287 85 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 85 V C 2.639 178.711 176.094 -0.036 0.000 1.053 85 V CA 1.673 63.976 62.300 0.004 0.000 1.027 85 V CB -0.578 31.257 31.823 0.019 0.000 0.646 85 V HN 0.204 nan 8.190 nan 0.000 0.447 86 V N -0.558 119.293 119.914 -0.105 0.000 2.407 86 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 86 V C 2.386 178.333 176.094 -0.246 0.000 1.055 86 V CA 1.914 64.067 62.300 -0.245 0.000 1.049 86 V CB -0.754 30.741 31.823 -0.547 0.000 0.662 86 V HN 0.591 nan 8.190 nan 0.000 0.455 87 Q N -0.383 119.323 119.800 -0.156 0.000 2.224 87 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 87 Q C 2.189 178.174 176.000 -0.025 0.000 0.970 87 Q CA 0.938 56.712 55.803 -0.048 0.000 0.865 87 Q CB -0.118 28.644 28.738 0.039 0.000 0.922 87 Q HN 0.578 nan 8.270 nan 0.000 0.445 88 R N -0.483 120.005 120.500 -0.020 0.000 2.313 88 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 88 R C 0.760 177.062 176.300 0.004 0.000 0.958 88 R CA 0.567 56.667 56.100 -0.000 0.000 1.047 88 R CB 0.339 30.645 30.300 0.010 0.000 0.955 88 R HN 0.321 nan 8.270 nan 0.000 0.481 89 G N 1.963 110.756 108.800 -0.012 0.000 2.176 89 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 89 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 89 G C -0.098 174.830 174.900 0.047 0.000 1.024 89 G CA 0.103 45.209 45.100 0.009 0.000 0.755 89 G HN 0.288 nan 8.290 nan 0.000 0.507 90 R N -1.348 119.180 120.500 0.047 0.000 2.828 90 R HA 0.664 5.004 4.340 -0.000 0.000 0.264 90 R C -0.530 175.857 176.300 0.147 0.000 1.022 90 R CA -1.012 55.148 56.100 0.101 0.000 1.021 90 R CB 1.111 31.457 30.300 0.077 0.000 1.163 90 R HN 0.157 nan 8.270 nan 0.000 0.494 91 F N 4.368 124.346 119.950 0.047 0.000 2.424 91 F HA 0.321 4.848 4.527 -0.000 0.000 0.356 91 F C -2.047 173.792 175.800 0.065 0.000 1.110 91 F CA -2.609 55.441 58.000 0.082 0.000 1.161 91 F CB 0.993 40.060 39.000 0.113 0.000 1.115 91 F HN 0.245 nan 8.300 nan 0.000 0.507 92 P HA 0.171 nan 4.420 nan 0.000 0.292 92 P C -1.235 176.176 177.300 0.186 0.000 1.326 92 P CA -0.333 62.803 63.100 0.060 0.000 0.787 92 P CB 1.647 33.331 31.700 -0.026 0.000 0.903 93 L N 6.223 127.641 121.223 0.325 0.000 2.295 93 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 93 L C -0.896 176.103 176.870 0.216 0.000 1.018 93 L CA -0.616 54.455 54.840 0.385 0.000 0.841 93 L CB 1.308 43.571 42.059 0.340 0.000 1.218 93 L HN 0.051 nan 8.230 nan 0.000 0.424 94 V N 6.462 126.504 119.914 0.212 0.000 2.394 94 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 94 V C 0.061 176.241 176.094 0.143 0.000 1.031 94 V CA -0.543 61.843 62.300 0.144 0.000 0.881 94 V CB 1.449 33.348 31.823 0.126 0.000 0.982 94 V HN 0.560 nan 8.190 nan 0.000 0.451 95 L N 4.850 126.127 121.223 0.090 0.000 2.305 95 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 95 L C 0.786 177.680 176.870 0.039 0.000 1.013 95 L CA -0.234 54.648 54.840 0.070 0.000 0.819 95 L CB 1.432 43.505 42.059 0.024 0.000 1.227 95 L HN 0.750 nan 8.230 nan 0.000 0.417 96 G N 1.078 109.898 108.800 0.033 0.000 2.557 96 G HA2 0.708 4.668 3.960 -0.000 0.000 0.302 96 G HA3 0.708 4.668 3.960 -0.000 0.000 0.302 96 G C -0.071 174.830 174.900 0.003 0.000 1.311 96 G CA -0.303 44.806 45.100 0.014 0.000 1.030 96 G HN 0.928 nan 8.290 nan 0.000 0.509 97 G N -0.600 108.201 108.800 0.002 0.000 2.721 97 G HA2 0.268 4.228 3.960 -0.000 0.000 0.686 97 G HA3 0.268 4.228 3.960 -0.000 0.000 0.686 97 G C -0.317 174.596 174.900 0.022 0.000 1.236 97 G CA 0.169 45.277 45.100 0.012 0.000 0.786 97 G HN 1.292 nan 8.290 nan 0.000 0.616 98 D N -0.548 119.878 120.400 0.044 0.000 2.371 98 D HA 0.278 4.918 4.640 -0.000 0.000 0.242 98 D C 1.203 177.596 176.300 0.155 0.000 1.218 98 D CA 0.014 54.073 54.000 0.099 0.000 0.945 98 D CB 0.432 41.283 40.800 0.085 0.000 1.137 98 D HN 0.629 nan 8.370 nan 0.000 0.464 99 H N -1.172 117.988 119.070 0.150 0.000 2.518 99 H HA -0.114 4.442 4.556 -0.000 0.000 0.289 99 H C 1.730 177.152 175.328 0.157 0.000 1.051 99 H CA 0.844 56.964 56.048 0.120 0.000 1.280 99 H CB 0.310 30.146 29.762 0.124 0.000 1.380 99 H HN 0.494 nan 8.280 nan 0.000 0.566 100 S N 0.557 116.434 115.700 0.295 0.000 2.469 100 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 100 S C 2.046 176.744 174.600 0.164 0.000 0.998 100 S CA 1.005 59.325 58.200 0.201 0.000 0.957 100 S CB -0.754 62.535 63.200 0.147 0.000 0.764 100 S HN 0.669 nan 8.310 nan 0.000 0.514 101 I N -0.668 119.999 120.570 0.161 0.000 2.756 101 I HA 0.154 4.324 4.170 -0.000 0.000 0.262 101 I C 2.336 178.538 176.117 0.142 0.000 1.225 101 I CA 0.835 62.208 61.300 0.121 0.000 1.472 101 I CB -0.686 37.369 38.000 0.091 0.000 1.094 101 I HN 0.272 nan 8.210 nan 0.000 0.454 102 A N 2.164 125.118 122.820 0.223 0.000 2.024 102 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 102 A C 2.270 179.955 177.584 0.169 0.000 1.164 102 A CA 1.678 53.862 52.037 0.245 0.000 0.643 102 A CB -0.850 18.391 19.000 0.402 0.000 0.806 102 A HN 0.597 nan 8.150 nan 0.000 0.451 103 I N -0.583 120.070 120.570 0.138 0.000 2.226 103 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 103 I C 2.652 178.789 176.117 0.033 0.000 1.100 103 I CA 1.268 62.611 61.300 0.072 0.000 1.374 103 I CB -0.555 37.478 38.000 0.055 0.000 1.057 103 I HN 0.403 nan 8.210 nan 0.000 0.413 104 G N -0.055 108.772 108.800 0.044 0.000 2.408 104 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.215 104 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.215 104 G C 1.642 176.558 174.900 0.027 0.000 1.156 104 G CA 1.019 46.138 45.100 0.032 0.000 0.793 104 G HN 0.259 nan 8.290 nan 0.000 0.535 105 T N 1.650 116.218 114.554 0.023 0.000 2.652 105 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 105 T C 2.403 177.046 174.700 -0.095 0.000 1.039 105 T CA 0.972 63.058 62.100 -0.023 0.000 1.153 105 T CB -0.305 68.553 68.868 -0.017 0.000 0.863 105 T HN 0.112 nan 8.240 nan 0.000 0.428 106 L N 0.658 121.811 121.223 -0.117 0.000 2.131 106 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 106 L C 2.981 179.860 176.870 0.016 0.000 1.092 106 L CA 1.074 55.852 54.840 -0.102 0.000 0.759 106 L CB -0.607 41.435 42.059 -0.027 0.000 0.903 106 L HN 0.271 nan 8.230 nan 0.000 0.435 107 A N 0.010 122.832 122.820 0.003 0.000 1.930 107 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 107 A C 2.351 180.052 177.584 0.194 0.000 1.175 107 A CA 1.664 53.704 52.037 0.005 0.000 0.627 107 A CB -1.053 17.909 19.000 -0.065 0.000 0.815 107 A HN 0.438 nan 8.150 nan 0.000 0.443 108 G N -1.334 107.550 108.800 0.140 0.000 2.511 108 G HA2 0.102 4.062 3.960 -0.000 0.000 0.217 108 G HA3 0.102 4.062 3.960 -0.000 0.000 0.217 108 G C 1.345 176.406 174.900 0.269 0.000 1.133 108 G CA 1.132 46.343 45.100 0.184 0.000 0.792 108 G HN 0.304 nan 8.290 nan 0.000 0.539 109 V N 0.837 120.886 119.914 0.224 0.000 2.436 109 V HA 0.136 4.256 4.120 -0.000 0.000 0.240 109 V C 3.173 179.524 176.094 0.428 0.000 1.040 109 V CA 1.383 63.863 62.300 0.299 0.000 1.052 109 V CB -0.344 31.529 31.823 0.084 0.000 0.707 109 V HN 0.375 nan 8.190 nan 0.000 0.469 110 A N 1.595 124.607 122.820 0.320 0.000 1.958 110 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 110 A C 2.153 179.893 177.584 0.261 0.000 1.178 110 A CA 2.663 54.904 52.037 0.339 0.000 0.642 110 A CB -0.643 18.554 19.000 0.328 0.000 0.816 110 A HN 0.761 nan 8.150 nan 0.000 0.453 111 K N -1.341 119.106 120.400 0.078 0.000 2.281 111 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 111 K C 1.316 177.726 176.600 -0.317 0.000 1.046 111 K CA 1.661 57.730 56.287 -0.363 0.000 0.938 111 K CB -0.507 31.602 32.500 -0.652 0.000 0.737 111 K HN 0.677 nan 8.250 nan 0.000 0.458 112 H N -0.904 118.126 119.070 -0.066 0.000 2.539 112 H HA 0.105 4.661 4.556 -0.000 0.000 0.267 112 H C -0.329 174.688 175.328 -0.517 0.000 0.982 112 H CA 0.351 56.234 56.048 -0.274 0.000 1.146 112 H CB 0.038 29.595 29.762 -0.341 0.000 1.382 112 H HN 0.166 nan 8.280 nan 0.000 0.577 113 Y N -0.041 120.303 120.300 0.073 0.000 2.499 113 Y HA 0.169 4.719 4.550 -0.000 0.000 0.347 113 Y C 1.313 177.227 175.900 0.024 0.000 0.987 113 Y CA -0.867 57.264 58.100 0.051 0.000 1.044 113 Y CB 1.696 40.192 38.460 0.059 0.000 1.245 113 Y HN -0.124 nan 8.280 nan 0.000 0.461 114 E N 1.338 121.627 120.200 0.149 0.000 2.072 114 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 114 E C -0.144 176.525 176.600 0.115 0.000 0.982 114 E CA 0.969 57.424 56.400 0.092 0.000 0.803 114 E CB 0.228 29.963 29.700 0.057 0.000 0.755 114 E HN 0.437 nan 8.360 nan 0.000 0.453 115 R N 0.850 121.417 120.500 0.111 0.000 2.734 115 R HA 0.229 4.569 4.340 -0.000 0.000 0.268 115 R C -1.409 174.878 176.300 -0.022 0.000 1.785 115 R CA -0.386 55.739 56.100 0.042 0.000 1.461 115 R CB 0.999 31.232 30.300 -0.111 0.000 1.308 115 R HN -0.034 nan 8.270 nan 0.000 0.586 116 L N 1.643 122.913 121.223 0.078 0.000 2.360 116 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 116 L C 0.423 177.306 176.870 0.022 0.000 1.121 116 L CA 0.479 55.313 54.840 -0.011 0.000 0.845 116 L CB 1.038 43.108 42.059 0.018 0.000 1.143 116 L HN 0.564 nan 8.230 nan 0.000 0.452 117 G N 4.109 112.891 108.800 -0.031 0.000 2.477 117 G HA2 0.606 4.566 3.960 -0.000 0.000 0.304 117 G HA3 0.606 4.566 3.960 -0.000 0.000 0.304 117 G C -1.458 173.517 174.900 0.126 0.000 1.175 117 G CA -0.506 44.633 45.100 0.065 0.000 0.907 117 G HN 0.575 nan 8.290 nan 0.000 0.509 118 V N 1.049 121.080 119.914 0.196 0.000 2.668 118 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 118 V C -0.529 175.708 176.094 0.240 0.000 1.071 118 V CA -0.471 61.974 62.300 0.242 0.000 0.894 118 V CB 1.799 33.825 31.823 0.340 0.000 1.008 118 V HN 0.653 nan 8.190 nan 0.000 0.425 119 I N 4.218 124.893 120.570 0.175 0.000 2.328 119 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 119 I C -0.664 175.578 176.117 0.209 0.000 1.012 119 I CA -0.199 61.208 61.300 0.178 0.000 1.195 119 I CB 1.135 39.191 38.000 0.094 0.000 1.350 119 I HN 0.648 nan 8.210 nan 0.000 0.464 120 W N 8.277 129.626 121.300 0.083 0.000 2.295 120 W HA 0.239 4.899 4.660 -0.000 0.000 0.333 120 W C -1.326 175.262 176.519 0.115 0.000 0.990 120 W CA -0.714 56.685 57.345 0.091 0.000 1.453 120 W CB 0.986 30.482 29.460 0.060 0.000 1.263 120 W HN 0.416 nan 8.180 nan 0.000 0.380 121 Y N 5.996 126.246 120.300 -0.083 0.000 2.477 121 Y HA 0.245 4.795 4.550 -0.000 0.000 0.349 121 Y C -0.266 175.590 175.900 -0.074 0.000 0.977 121 Y CA 0.914 58.970 58.100 -0.073 0.000 1.214 121 Y CB 0.103 38.460 38.460 -0.172 0.000 1.124 121 Y HN 0.309 nan 8.280 nan 0.000 0.521 122 D N 2.645 123.063 120.400 0.030 0.000 2.683 122 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 122 D C -0.391 175.912 176.300 0.005 0.000 1.238 122 D CA -0.017 54.046 54.000 0.105 0.000 0.759 122 D CB 1.753 42.752 40.800 0.330 0.000 1.349 122 D HN 0.474 nan 8.370 nan 0.000 0.426 123 A N 0.999 123.780 122.820 -0.065 0.000 2.169 123 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 123 A C 0.269 177.599 177.584 -0.423 0.000 1.153 123 A CA 1.056 52.920 52.037 -0.288 0.000 0.756 123 A CB -0.299 18.447 19.000 -0.425 0.000 0.813 123 A HN 0.528 nan 8.150 nan 0.000 0.471 124 H N -3.780 115.339 119.070 0.082 0.000 2.771 124 H HA 0.551 5.107 4.556 -0.000 0.000 0.367 124 H C 1.351 176.722 175.328 0.071 0.000 1.172 124 H CA -0.138 55.942 56.048 0.054 0.000 1.186 124 H CB 1.482 31.264 29.762 0.033 0.000 1.790 124 H HN 0.016 nan 8.280 nan 0.000 0.556 125 G N -0.823 108.029 108.800 0.087 0.000 2.662 125 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 125 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 125 G C -0.320 174.401 174.900 -0.298 0.000 1.141 125 G CA 0.169 45.211 45.100 -0.097 0.000 0.797 125 G HN 0.789 nan 8.290 nan 0.000 0.531 126 D N -0.763 119.526 120.400 -0.185 0.000 2.751 126 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 126 D C 1.298 177.321 176.300 -0.461 0.000 1.149 126 D CA 1.154 54.987 54.000 -0.279 0.000 0.682 126 D CB -1.612 39.083 40.800 -0.174 0.000 1.068 126 D HN 0.591 nan 8.370 nan 0.000 0.429 127 V N -3.061 116.559 119.914 -0.490 0.000 3.043 127 V HA 0.277 4.396 4.120 -0.000 0.000 0.357 127 V C 0.763 176.457 176.094 -0.666 0.000 1.372 127 V CA -0.775 61.068 62.300 -0.761 0.000 1.214 127 V CB 0.427 31.603 31.823 -1.079 0.000 1.224 127 V HN -0.014 nan 8.190 nan 0.000 0.507 128 N N 2.395 120.873 118.700 -0.369 0.000 2.445 128 N HA 0.561 5.301 4.740 -0.000 0.000 0.264 128 N C 0.397 175.807 175.510 -0.167 0.000 1.227 128 N CA 0.692 53.605 53.050 -0.228 0.000 0.963 128 N CB 1.965 40.370 38.487 -0.136 0.000 1.188 128 N HN 0.759 nan 8.380 nan 0.000 0.491 129 T N -3.664 110.844 114.554 -0.077 0.000 2.858 129 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 129 T C 1.103 175.811 174.700 0.014 0.000 1.052 129 T CA -0.520 61.577 62.100 -0.006 0.000 1.009 129 T CB 1.082 69.979 68.868 0.050 0.000 1.241 129 T HN 0.320 nan 8.240 nan 0.000 0.542 130 A N 0.194 123.042 122.820 0.047 0.000 1.940 130 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 130 A C 2.013 179.620 177.584 0.038 0.000 1.176 130 A CA 1.938 54.005 52.037 0.050 0.000 0.631 130 A CB -1.106 17.947 19.000 0.087 0.000 0.814 130 A HN 0.874 nan 8.150 nan 0.000 0.446 131 E N -0.768 119.455 120.200 0.039 0.000 2.158 131 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 131 E C 2.206 178.818 176.600 0.019 0.000 0.982 131 E CA 1.641 58.060 56.400 0.031 0.000 0.823 131 E CB -0.329 29.393 29.700 0.037 0.000 0.766 131 E HN 0.811 nan 8.360 nan 0.000 0.468 132 T N -2.840 111.721 114.554 0.011 0.000 3.051 132 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 132 T C 1.221 175.914 174.700 -0.012 0.000 1.085 132 T CA -0.007 62.091 62.100 -0.002 0.000 1.109 132 T CB 0.055 68.915 68.868 -0.013 0.000 0.921 132 T HN -0.016 nan 8.240 nan 0.000 0.488 133 S N 3.669 119.362 115.700 -0.011 0.000 2.515 133 S HA 0.203 4.673 4.470 -0.000 0.000 0.285 133 S C -1.010 173.590 174.600 -0.001 0.000 1.265 133 S CA -1.159 57.034 58.200 -0.012 0.000 1.079 133 S CB 0.774 63.971 63.200 -0.006 0.000 0.877 133 S HN 0.321 nan 8.310 nan 0.000 0.493 134 P HA 0.089 nan 4.420 nan 0.000 0.249 134 P C 0.576 177.882 177.300 0.010 0.000 1.229 134 P CA 0.261 63.364 63.100 0.004 0.000 0.788 134 P CB 0.188 31.890 31.700 0.003 0.000 1.072 135 S N -2.570 113.138 115.700 0.013 0.000 2.663 135 S HA 0.389 4.859 4.470 -0.000 0.000 0.247 135 S C 1.596 176.208 174.600 0.019 0.000 1.074 135 S CA 0.677 58.888 58.200 0.019 0.000 0.955 135 S CB -0.430 62.789 63.200 0.032 0.000 0.901 135 S HN 0.205 nan 8.310 nan 0.000 0.505 136 G N 2.093 110.905 108.800 0.021 0.000 2.176 136 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 136 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 136 G C -0.402 174.514 174.900 0.027 0.000 0.979 136 G CA -0.006 45.105 45.100 0.019 0.000 0.641 136 G HN 0.522 nan 8.290 nan 0.000 0.530 137 N N 0.446 119.178 118.700 0.053 0.000 2.411 137 N HA 0.408 5.148 4.740 -0.000 0.000 0.259 137 N C 1.636 177.235 175.510 0.149 0.000 1.103 137 N CA -0.304 52.804 53.050 0.096 0.000 0.954 137 N CB 0.835 39.420 38.487 0.163 0.000 1.085 137 N HN 0.255 nan 8.380 nan 0.000 0.485 138 I N 1.234 121.866 120.570 0.103 0.000 2.916 138 I HA -0.239 3.931 4.170 -0.000 0.000 0.267 138 I C 1.803 178.015 176.117 0.158 0.000 1.263 138 I CA 0.864 62.219 61.300 0.092 0.000 1.471 138 I CB -0.343 37.687 38.000 0.050 0.000 1.089 138 I HN 0.667 nan 8.210 nan 0.000 0.468 139 H N -0.739 118.348 119.070 0.029 0.000 2.559 139 H HA 0.098 4.654 4.556 -0.000 0.000 0.273 139 H C 1.894 177.256 175.328 0.055 0.000 1.000 139 H CA 0.654 56.747 56.048 0.075 0.000 1.195 139 H CB -0.131 29.682 29.762 0.086 0.000 1.368 139 H HN 0.221 nan 8.280 nan 0.000 0.592 140 G N 0.141 108.884 108.800 -0.095 0.000 3.233 140 G HA2 0.169 4.129 3.960 -0.000 0.000 0.234 140 G HA3 0.169 4.129 3.960 -0.000 0.000 0.234 140 G C 0.886 175.695 174.900 -0.152 0.000 1.137 140 G CA -0.250 44.720 45.100 -0.217 0.000 0.763 140 G HN 0.426 nan 8.290 nan 0.000 0.549 141 M N 0.399 119.942 119.600 -0.095 0.000 2.300 141 M HA 0.177 4.657 4.480 -0.000 0.000 0.313 141 M C -1.095 175.131 176.300 -0.123 0.000 0.988 141 M CA -0.441 54.785 55.300 -0.123 0.000 1.012 141 M CB 0.920 33.489 32.600 -0.052 0.000 1.586 141 M HN -0.082 nan 8.290 nan 0.000 0.562 142 P HA -0.178 nan 4.420 nan 0.000 0.218 142 P C 1.532 178.739 177.300 -0.154 0.000 1.148 142 P CA 1.191 64.285 63.100 -0.010 0.000 0.822 142 P CB 0.153 31.960 31.700 0.178 0.000 0.784 143 L N 0.080 120.988 121.223 -0.525 0.000 2.072 143 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 143 L C 2.587 179.245 176.870 -0.353 0.000 1.079 143 L CA 1.878 56.267 54.840 -0.751 0.000 0.752 143 L CB -1.638 39.566 42.059 -1.424 0.000 0.906 143 L HN -0.094 nan 8.230 nan 0.000 0.436 144 A N -0.348 122.248 122.820 -0.373 0.000 1.877 144 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 144 A C 2.453 180.081 177.584 0.074 0.000 1.186 144 A CA 1.843 53.756 52.037 -0.207 0.000 0.620 144 A CB -1.212 17.504 19.000 -0.473 0.000 0.822 144 A HN 0.548 nan 8.150 nan 0.000 0.443 145 A N -0.534 122.281 122.820 -0.008 0.000 1.908 145 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 145 A C 2.395 179.988 177.584 0.015 0.000 1.181 145 A CA 2.104 54.156 52.037 0.024 0.000 0.627 145 A CB -0.832 18.172 19.000 0.008 0.000 0.818 145 A HN 0.459 nan 8.150 nan 0.000 0.445 146 S N -0.410 115.295 115.700 0.008 0.000 2.423 146 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 146 S C 1.444 176.070 174.600 0.044 0.000 1.014 146 S CA 0.931 59.139 58.200 0.013 0.000 0.965 146 S CB -0.288 62.938 63.200 0.044 0.000 0.785 146 S HN 0.500 nan 8.310 nan 0.000 0.495 147 L N 0.648 121.941 121.223 0.117 0.000 2.599 147 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 147 L C 1.657 178.571 176.870 0.074 0.000 1.141 147 L CA 0.387 55.354 54.840 0.213 0.000 0.877 147 L CB -0.293 42.028 42.059 0.438 0.000 1.009 147 L HN 0.494 nan 8.230 nan 0.000 0.447 148 G N -0.489 108.282 108.800 -0.048 0.000 2.157 148 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 148 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 148 G C -0.003 174.636 174.900 -0.435 0.000 0.982 148 G CA -0.513 44.419 45.100 -0.280 0.000 0.650 148 G HN 0.184 nan 8.290 nan 0.000 0.527 149 F N 1.097 121.087 119.950 0.067 0.000 2.361 149 F HA 0.654 5.180 4.527 -0.000 0.000 0.364 149 F C 0.975 176.803 175.800 0.046 0.000 1.117 149 F CA 0.400 58.456 58.000 0.093 0.000 1.071 149 F CB 1.685 40.841 39.000 0.259 0.000 1.188 149 F HN 0.597 nan 8.300 nan 0.000 0.464 150 G N 1.344 110.229 108.800 0.142 0.000 2.350 150 G HA2 0.020 3.980 3.960 -0.000 0.000 0.276 150 G HA3 0.020 3.980 3.960 -0.000 0.000 0.276 150 G C -1.843 173.102 174.900 0.075 0.000 1.313 150 G CA -1.161 44.003 45.100 0.107 0.000 0.903 150 G HN 0.625 nan 8.290 nan 0.000 0.490 151 H N 2.632 121.709 119.070 0.012 0.000 2.803 151 H HA 0.263 4.819 4.556 -0.000 0.000 0.330 151 H C -1.024 174.298 175.328 -0.011 0.000 1.057 151 H CA -0.588 55.461 56.048 0.002 0.000 1.458 151 H CB 1.868 31.633 29.762 0.004 0.000 1.470 151 H HN 0.182 nan 8.280 nan 0.000 0.560 152 P HA -0.161 nan 4.420 nan 0.000 0.220 152 P C 1.024 178.397 177.300 0.122 0.000 1.144 152 P CA 1.476 64.560 63.100 -0.027 0.000 0.800 152 P CB 0.040 31.666 31.700 -0.123 0.000 0.772 153 A N -0.455 122.611 122.820 0.410 0.000 2.015 153 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 153 A C 2.292 179.935 177.584 0.098 0.000 1.163 153 A CA 1.198 53.368 52.037 0.222 0.000 0.646 153 A CB -1.180 17.891 19.000 0.118 0.000 0.806 153 A HN 0.195 nan 8.150 nan 0.000 0.448 154 L N -1.178 120.111 121.223 0.111 0.000 2.316 154 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 154 L C 2.755 179.629 176.870 0.006 0.000 1.070 154 L CA 1.284 56.150 54.840 0.043 0.000 0.820 154 L CB -0.664 41.423 42.059 0.047 0.000 0.992 154 L HN 0.502 nan 8.230 nan 0.000 0.466 155 T N -3.462 111.095 114.554 0.005 0.000 2.995 155 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 155 T C 1.644 176.290 174.700 -0.091 0.000 1.091 155 T CA 0.644 62.714 62.100 -0.050 0.000 1.128 155 T CB -0.044 68.787 68.868 -0.061 0.000 0.891 155 T HN 0.132 nan 8.240 nan 0.000 0.492 156 Q N 0.423 120.188 119.800 -0.059 0.000 2.319 156 Q HA 0.337 4.677 4.340 -0.000 0.000 0.202 156 Q C 0.531 176.483 176.000 -0.081 0.000 0.896 156 Q CA -0.220 55.541 55.803 -0.070 0.000 0.942 156 Q CB 0.006 28.728 28.738 -0.027 0.000 1.083 156 Q HN 0.515 nan 8.270 nan 0.000 0.510 157 I N 1.092 121.611 120.570 -0.085 0.000 2.845 157 I HA -0.097 4.073 4.170 -0.000 0.000 0.296 157 I C 1.506 177.555 176.117 -0.113 0.000 1.216 157 I CA 1.637 62.895 61.300 -0.069 0.000 1.438 157 I CB -0.377 37.590 38.000 -0.055 0.000 1.342 157 I HN 0.487 nan 8.210 nan 0.000 0.577 158 G N 4.697 113.487 108.800 -0.016 0.000 2.199 158 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 158 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 158 G C 0.992 175.997 174.900 0.174 0.000 0.982 158 G CA 0.268 45.413 45.100 0.075 0.000 0.632 158 G HN 1.762 nan 8.290 nan 0.000 0.529 159 G N -1.664 107.185 108.800 0.081 0.000 2.147 159 G HA2 0.180 4.140 3.960 -0.000 0.000 0.244 159 G HA3 0.180 4.140 3.960 -0.000 0.000 0.244 159 G C 0.183 175.210 174.900 0.212 0.000 1.005 159 G CA 1.343 46.515 45.100 0.120 0.000 0.713 159 G HN 2.494 nan 8.290 nan 0.000 0.515 160 Y N -2.646 117.648 120.300 -0.010 0.000 2.656 160 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 160 Y C -0.553 175.338 175.900 -0.014 0.000 1.179 160 Y CA -1.226 56.865 58.100 -0.015 0.000 1.050 160 Y CB 0.925 39.374 38.460 -0.018 0.000 1.308 160 Y HN 0.909 nan 8.280 nan 0.000 0.456 161 S N 2.258 118.000 115.700 0.069 0.000 2.556 161 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 161 S C -3.187 171.429 174.600 0.027 0.000 1.141 161 S CA -0.838 57.337 58.200 -0.041 0.000 0.883 161 S CB 1.330 64.475 63.200 -0.090 0.000 1.103 161 S HN 0.887 nan 8.310 nan 0.000 0.453 162 P HA 0.611 nan 4.420 nan 0.000 0.280 162 P C -0.139 177.203 177.300 0.070 0.000 1.272 162 P CA -0.570 62.521 63.100 -0.015 0.000 0.819 162 P CB 0.988 32.673 31.700 -0.025 0.000 1.122 163 K N -0.166 120.256 120.400 0.036 0.000 2.076 163 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 163 K C 1.066 177.773 176.600 0.178 0.000 1.051 163 K CA 1.117 57.486 56.287 0.135 0.000 0.949 163 K CB -0.280 32.248 32.500 0.046 0.000 0.726 163 K HN 0.531 nan 8.250 nan 0.000 0.443 164 I N -2.679 117.976 120.570 0.142 0.000 3.174 164 I HA 0.433 4.603 4.170 -0.000 0.000 0.313 164 I C -1.328 174.872 176.117 0.139 0.000 1.155 164 I CA -0.959 60.442 61.300 0.170 0.000 0.977 164 I CB 1.893 40.004 38.000 0.186 0.000 1.248 164 I HN -0.146 nan 8.210 nan 0.000 0.453 165 K N 2.410 122.889 120.400 0.132 0.000 2.123 165 K HA 0.451 4.771 4.320 -0.000 0.000 0.259 165 K C -2.051 174.550 176.600 0.003 0.000 0.960 165 K CA -1.425 54.869 56.287 0.012 0.000 0.872 165 K CB 1.824 34.230 32.500 -0.156 0.000 1.079 165 K HN 0.306 nan 8.250 nan 0.000 0.440 166 P HA -0.259 nan 4.420 nan 0.000 0.216 166 P C 0.844 178.159 177.300 0.025 0.000 1.153 166 P CA 1.330 64.446 63.100 0.025 0.000 0.858 166 P CB 0.176 31.866 31.700 -0.017 0.000 0.789 167 E N -0.673 119.487 120.200 -0.066 0.000 2.472 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 167 E C 0.518 177.201 176.600 0.139 0.000 1.046 167 E CA 1.146 57.546 56.400 0.000 0.000 0.871 167 E CB -1.092 28.533 29.700 -0.125 0.000 0.806 167 E HN 0.524 nan 8.360 nan 0.000 0.533 168 H N -0.144 119.016 119.070 0.150 0.000 2.528 168 H HA 0.326 4.882 4.556 -0.000 0.000 0.282 168 H C -0.417 175.029 175.328 0.196 0.000 1.097 168 H CA -0.607 55.527 56.048 0.143 0.000 1.121 168 H CB 1.140 30.952 29.762 0.083 0.000 1.590 168 H HN -0.091 nan 8.280 nan 0.000 0.553 169 V N 1.817 121.917 119.914 0.310 0.000 2.581 169 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 169 V C -0.242 175.989 176.094 0.228 0.000 1.041 169 V CA -0.840 61.607 62.300 0.246 0.000 0.907 169 V CB 2.430 34.347 31.823 0.157 0.000 0.994 169 V HN -0.048 nan 8.190 nan 0.000 0.442 170 V N 5.677 125.726 119.914 0.224 0.000 2.525 170 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 170 V C -0.447 175.771 176.094 0.207 0.000 1.034 170 V CA -0.461 61.947 62.300 0.180 0.000 0.863 170 V CB 1.718 33.669 31.823 0.214 0.000 0.999 170 V HN 0.646 nan 8.190 nan 0.000 0.423 171 L N 5.821 127.137 121.223 0.155 0.000 2.292 171 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 171 L C -0.549 176.419 176.870 0.163 0.000 1.065 171 L CA -0.126 54.819 54.840 0.174 0.000 0.806 171 L CB 1.341 43.452 42.059 0.087 0.000 1.175 171 L HN 0.490 nan 8.230 nan 0.000 0.431 172 I N 2.309 122.945 120.570 0.109 0.000 2.499 172 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 172 I C 0.671 176.659 176.117 -0.215 0.000 1.048 172 I CA -0.340 60.950 61.300 -0.017 0.000 1.062 172 I CB 1.920 39.875 38.000 -0.076 0.000 1.238 172 I HN 0.792 nan 8.210 nan 0.000 0.426 173 G N 4.178 112.877 108.800 -0.169 0.000 2.141 173 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 173 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 173 G C 0.056 174.879 174.900 -0.128 0.000 0.984 173 G CA -0.317 44.654 45.100 -0.213 0.000 0.660 173 G HN 0.433 nan 8.290 nan 0.000 0.525 174 V N 1.157 121.031 119.914 -0.068 0.000 2.673 174 V HA 0.438 4.558 4.120 -0.000 0.000 0.303 174 V C 1.424 177.479 176.094 -0.065 0.000 1.046 174 V CA 1.303 63.568 62.300 -0.058 0.000 1.126 174 V CB 1.055 32.867 31.823 -0.019 0.000 0.934 174 V HN 0.711 nan 8.190 nan 0.000 0.487 175 R N 1.557 121.998 120.500 -0.099 0.000 2.478 175 R HA 0.302 4.642 4.340 -0.000 0.000 0.377 175 R C -0.003 176.249 176.300 -0.080 0.000 0.853 175 R CA -0.169 55.885 56.100 -0.076 0.000 1.113 175 R CB 0.391 30.648 30.300 -0.072 0.000 1.725 175 R HN 0.486 nan 8.270 nan 0.000 0.524 176 S N 1.503 117.147 115.700 -0.095 0.000 2.423 176 S HA 0.474 4.944 4.470 -0.000 0.000 0.213 176 S C -1.248 173.376 174.600 0.041 0.000 1.131 176 S CA -0.549 57.634 58.200 -0.028 0.000 1.155 176 S CB 0.396 63.569 63.200 -0.046 0.000 1.202 176 S HN 0.278 nan 8.310 nan 0.000 0.441 177 L N 3.080 124.314 121.223 0.018 0.000 2.365 177 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 177 L C -0.269 176.604 176.870 0.004 0.000 1.000 177 L CA -1.046 53.800 54.840 0.011 0.000 0.819 177 L CB 1.697 43.747 42.059 -0.014 0.000 1.284 177 L HN 0.453 nan 8.230 nan 0.000 0.418 178 D N 1.681 122.079 120.400 -0.004 0.000 2.357 178 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 178 D C 0.868 177.159 176.300 -0.014 0.000 1.153 178 D CA -0.242 53.753 54.000 -0.009 0.000 0.918 178 D CB 1.383 42.172 40.800 -0.018 0.000 1.181 178 D HN 0.481 nan 8.370 nan 0.000 0.435 179 E N 1.174 121.367 120.200 -0.011 0.000 2.118 179 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 179 E C 1.934 178.527 176.600 -0.010 0.000 0.992 179 E CA 0.867 57.259 56.400 -0.012 0.000 0.804 179 E CB -0.296 29.397 29.700 -0.011 0.000 0.741 179 E HN 0.684 nan 8.360 nan 0.000 0.458 180 G N 1.144 109.938 108.800 -0.010 0.000 2.408 180 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 180 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 180 G C 1.457 176.363 174.900 0.010 0.000 1.150 180 G CA 0.553 45.653 45.100 -0.001 0.000 0.776 180 G HN 0.287 nan 8.290 nan 0.000 0.542 181 E N 0.441 120.626 120.200 -0.025 0.000 2.072 181 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 181 E C 2.503 179.106 176.600 0.004 0.000 0.985 181 E CA 0.757 57.128 56.400 -0.048 0.000 0.801 181 E CB -0.068 29.576 29.700 -0.093 0.000 0.750 181 E HN 0.371 nan 8.360 nan 0.000 0.452 182 K N 1.087 121.482 120.400 -0.009 0.000 2.063 182 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 182 K C 2.199 178.795 176.600 -0.007 0.000 1.048 182 K CA 1.095 57.374 56.287 -0.013 0.000 0.928 182 K CB -0.106 32.380 32.500 -0.023 0.000 0.713 182 K HN -0.036 nan 8.250 nan 0.000 0.442 183 K N 0.575 120.976 120.400 0.001 0.000 2.057 183 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 183 K C 2.050 178.641 176.600 -0.015 0.000 1.049 183 K CA 1.169 57.448 56.287 -0.014 0.000 0.931 183 K CB -0.177 32.316 32.500 -0.011 0.000 0.714 183 K HN 0.011 nan 8.250 nan 0.000 0.440 184 F N 1.712 121.576 119.950 -0.144 0.000 2.102 184 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 184 F C 1.814 177.494 175.800 -0.200 0.000 1.105 184 F CA 1.508 59.385 58.000 -0.205 0.000 1.239 184 F CB -0.187 38.678 39.000 -0.224 0.000 0.991 184 F HN -0.021 nan 8.300 nan 0.000 0.474 185 I N -0.148 120.521 120.570 0.166 0.000 2.179 185 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 185 I C 2.727 178.806 176.117 -0.062 0.000 1.088 185 I CA 1.435 62.768 61.300 0.055 0.000 1.357 185 I CB -0.521 37.491 38.000 0.019 0.000 1.051 185 I HN 0.082 nan 8.210 nan 0.000 0.409 186 R N 0.760 121.219 120.500 -0.067 0.000 2.080 186 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 186 R C 2.222 178.449 176.300 -0.120 0.000 1.137 186 R CA 1.868 57.916 56.100 -0.086 0.000 0.943 186 R CB -0.130 30.128 30.300 -0.070 0.000 0.846 186 R HN 0.426 nan 8.270 nan 0.000 0.431 187 E N -0.187 119.915 120.200 -0.164 0.000 2.107 187 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 187 E C 1.661 178.104 176.600 -0.261 0.000 0.982 187 E CA 0.797 57.075 56.400 -0.204 0.000 0.809 187 E CB 0.190 29.749 29.700 -0.236 0.000 0.756 187 E HN 0.138 nan 8.360 nan 0.000 0.459 188 K N -0.316 119.861 120.400 -0.372 0.000 2.459 188 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 188 K C 1.023 177.513 176.600 -0.184 0.000 1.030 188 K CA 0.732 56.802 56.287 -0.363 0.000 1.026 188 K CB 0.330 32.480 32.500 -0.583 0.000 0.809 188 K HN 0.243 nan 8.250 nan 0.000 0.504 189 G N 2.427 111.142 108.800 -0.142 0.000 2.272 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 189 G C -0.057 174.809 174.900 -0.057 0.000 1.067 189 G CA -0.111 44.939 45.100 -0.085 0.000 0.902 189 G HN 0.289 nan 8.290 nan 0.000 0.500 190 I N 0.098 120.631 120.570 -0.061 0.000 2.416 190 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 190 I C 1.036 177.108 176.117 -0.076 0.000 1.051 190 I CA -0.418 60.864 61.300 -0.030 0.000 1.375 190 I CB 1.118 39.117 38.000 -0.003 0.000 1.407 190 I HN 0.114 nan 8.210 nan 0.000 0.516 191 K N 7.392 127.734 120.400 -0.097 0.000 2.412 191 K HA 0.408 4.728 4.320 -0.000 0.000 0.281 191 K C -0.856 175.624 176.600 -0.201 0.000 1.027 191 K CA -0.023 56.120 56.287 -0.239 0.000 0.989 191 K CB 0.692 32.936 32.500 -0.427 0.000 0.935 191 K HN 0.576 nan 8.250 nan 0.000 0.475 192 I N 4.353 124.731 120.570 -0.320 0.000 2.644 192 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 192 I C -1.852 174.029 176.117 -0.393 0.000 1.180 192 I CA -0.910 60.252 61.300 -0.230 0.000 1.040 192 I CB 1.227 39.153 38.000 -0.124 0.000 1.255 192 I HN 0.637 nan 8.210 nan 0.000 0.422 193 Y N 5.919 126.191 120.300 -0.047 0.000 2.478 193 Y HA 0.343 4.893 4.550 -0.000 0.000 0.329 193 Y C 0.922 176.794 175.900 -0.047 0.000 0.967 193 Y CA -0.522 57.551 58.100 -0.045 0.000 1.255 193 Y CB 1.551 39.977 38.460 -0.056 0.000 1.103 193 Y HN 0.586 nan 8.280 nan 0.000 0.497 194 T N -1.218 113.377 114.554 0.069 0.000 2.770 194 T HA 0.102 4.452 4.350 -0.000 0.000 0.281 194 T C 1.445 176.175 174.700 0.051 0.000 0.981 194 T CA -0.783 61.341 62.100 0.040 0.000 0.955 194 T CB 0.669 69.557 68.868 0.034 0.000 1.060 194 T HN 0.489 nan 8.240 nan 0.000 0.531 195 M N 0.041 119.655 119.600 0.023 0.000 2.358 195 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 195 M C 2.010 178.333 176.300 0.038 0.000 1.064 195 M CA 1.531 56.837 55.300 0.011 0.000 1.093 195 M CB -1.906 30.693 32.600 -0.002 0.000 1.401 195 M HN 0.954 nan 8.290 nan 0.000 0.440 196 H N 0.615 119.681 119.070 -0.006 0.000 2.321 196 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 196 H C 1.691 177.029 175.328 0.017 0.000 1.087 196 H CA 2.289 58.337 56.048 -0.000 0.000 1.319 196 H CB 0.174 29.932 29.762 -0.008 0.000 1.379 196 H HN 0.262 nan 8.280 nan 0.000 0.501 197 E N -0.343 119.852 120.200 -0.008 0.000 2.150 197 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 197 E C 2.457 179.045 176.600 -0.020 0.000 0.985 197 E CA 0.995 57.392 56.400 -0.006 0.000 0.814 197 E CB -0.115 29.711 29.700 0.210 0.000 0.752 197 E HN 0.318 nan 8.360 nan 0.000 0.466 198 V N 1.438 121.344 119.914 -0.013 0.000 2.343 198 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 198 V C 1.572 177.626 176.094 -0.067 0.000 1.051 198 V CA 1.942 64.215 62.300 -0.045 0.000 1.036 198 V CB -0.401 31.393 31.823 -0.048 0.000 0.654 198 V HN 0.233 nan 8.190 nan 0.000 0.451 199 D N -0.412 119.938 120.400 -0.085 0.000 2.117 199 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 199 D C 2.336 178.565 176.300 -0.118 0.000 0.982 199 D CA 1.246 55.194 54.000 -0.088 0.000 0.828 199 D CB -0.147 40.604 40.800 -0.082 0.000 0.967 199 D HN 0.313 nan 8.370 nan 0.000 0.464 200 R N 0.072 120.451 120.500 -0.203 0.000 2.073 200 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 200 R C 2.228 178.468 176.300 -0.100 0.000 1.120 200 R CA 0.674 56.658 56.100 -0.193 0.000 0.967 200 R CB 0.046 30.137 30.300 -0.347 0.000 0.862 200 R HN 0.154 nan 8.270 nan 0.000 0.436 201 L N -0.874 120.302 121.223 -0.079 0.000 2.408 201 L HA 0.320 4.660 4.340 -0.000 0.000 0.215 201 L C 0.718 177.560 176.870 -0.047 0.000 1.081 201 L CA 0.257 55.072 54.840 -0.043 0.000 0.840 201 L CB 0.213 42.263 42.059 -0.015 0.000 1.002 201 L HN 0.428 nan 8.230 nan 0.000 0.468 202 G N 0.144 108.911 108.800 -0.056 0.000 2.719 202 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 202 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 202 G C -0.031 174.830 174.900 -0.065 0.000 1.201 202 G CA -0.066 45.004 45.100 -0.050 0.000 0.768 202 G HN 0.001 nan 8.290 nan 0.000 0.629 203 M N 1.309 120.875 119.600 -0.056 0.000 2.149 203 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 203 M C 2.579 178.835 176.300 -0.074 0.000 1.064 203 M CA 3.283 58.543 55.300 -0.066 0.000 1.102 203 M CB -0.847 31.735 32.600 -0.031 0.000 1.369 203 M HN 0.786 nan 8.290 nan 0.000 0.408 204 T N -0.197 114.325 114.554 -0.052 0.000 2.684 204 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 204 T C 1.823 176.484 174.700 -0.065 0.000 1.036 204 T CA 1.867 63.939 62.100 -0.047 0.000 1.148 204 T CB -0.331 68.520 68.868 -0.029 0.000 0.863 204 T HN 0.333 nan 8.240 nan 0.000 0.436 205 R N 1.087 121.545 120.500 -0.071 0.000 2.075 205 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 205 R C 2.239 178.446 176.300 -0.155 0.000 1.126 205 R CA 1.258 57.312 56.100 -0.076 0.000 0.963 205 R CB -1.161 29.109 30.300 -0.051 0.000 0.858 205 R HN 0.259 nan 8.270 nan 0.000 0.435 206 V N 0.726 120.490 119.914 -0.249 0.000 2.282 206 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 206 V C 2.324 178.143 176.094 -0.459 0.000 1.057 206 V CA 2.052 64.012 62.300 -0.567 0.000 1.032 206 V CB -0.453 31.056 31.823 -0.523 0.000 0.645 206 V HN 0.324 nan 8.190 nan 0.000 0.447 207 M N -0.783 118.680 119.600 -0.228 0.000 2.132 207 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 207 M C 2.150 178.405 176.300 -0.075 0.000 1.065 207 M CA 1.507 56.733 55.300 -0.123 0.000 1.122 207 M CB -1.252 31.310 32.600 -0.063 0.000 1.365 207 M HN 0.445 nan 8.290 nan 0.000 0.411 208 E N 0.158 120.319 120.200 -0.065 0.000 2.077 208 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 208 E C 1.973 178.576 176.600 0.004 0.000 0.989 208 E CA 1.160 57.548 56.400 -0.021 0.000 0.800 208 E CB -0.090 29.601 29.700 -0.016 0.000 0.746 208 E HN 0.590 nan 8.360 nan 0.000 0.452 209 E N 0.067 120.256 120.200 -0.018 0.000 2.072 209 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 209 E C 2.169 178.836 176.600 0.113 0.000 0.985 209 E CA 1.303 57.736 56.400 0.055 0.000 0.801 209 E CB -0.039 29.704 29.700 0.071 0.000 0.750 209 E HN 0.159 nan 8.360 nan 0.000 0.452 210 T N 1.502 116.075 114.554 0.031 0.000 2.674 210 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 210 T C 2.004 176.802 174.700 0.162 0.000 1.039 210 T CA 0.970 63.140 62.100 0.117 0.000 1.150 210 T CB -0.206 68.679 68.868 0.028 0.000 0.864 210 T HN 0.098 nan 8.240 nan 0.000 0.427 211 I N 1.237 121.859 120.570 0.087 0.000 2.179 211 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 211 I C 2.897 179.070 176.117 0.094 0.000 1.088 211 I CA 1.203 62.548 61.300 0.076 0.000 1.357 211 I CB -0.472 37.551 38.000 0.038 0.000 1.051 211 I HN 0.199 nan 8.210 nan 0.000 0.409 212 A N 0.057 122.940 122.820 0.104 0.000 1.902 212 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 212 A C 2.300 179.967 177.584 0.139 0.000 1.181 212 A CA 1.547 53.646 52.037 0.103 0.000 0.623 212 A CB -1.061 17.998 19.000 0.099 0.000 0.818 212 A HN 0.519 nan 8.150 nan 0.000 0.443 213 Y N 0.494 120.833 120.300 0.064 0.000 2.145 213 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 213 Y C 1.948 177.892 175.900 0.073 0.000 1.145 213 Y CA 2.059 60.207 58.100 0.080 0.000 1.148 213 Y CB -0.213 38.314 38.460 0.111 0.000 0.981 213 Y HN 0.217 nan 8.280 nan 0.000 0.507 214 L N -0.024 121.279 121.223 0.133 0.000 2.068 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.204 214 L C 2.542 179.389 176.870 -0.038 0.000 1.076 214 L CA 1.408 56.259 54.840 0.018 0.000 0.753 214 L CB -0.604 41.523 42.059 0.113 0.000 0.910 214 L HN 0.067 nan 8.230 nan 0.000 0.439 215 K N 0.677 121.080 120.400 0.006 0.000 2.211 215 K HA -0.265 4.055 4.320 -0.000 0.000 0.204 215 K C 1.952 178.536 176.600 -0.027 0.000 1.047 215 K CA 1.612 57.897 56.287 -0.003 0.000 0.935 215 K CB 0.048 32.560 32.500 0.019 0.000 0.728 215 K HN 0.289 nan 8.250 nan 0.000 0.452 216 E N 0.432 120.606 120.200 -0.043 0.000 2.358 216 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 216 E C 1.102 177.650 176.600 -0.087 0.000 1.010 216 E CA 0.641 57.009 56.400 -0.054 0.000 0.856 216 E CB 0.265 29.935 29.700 -0.050 0.000 0.795 216 E HN 0.358 nan 8.360 nan 0.000 0.504 217 R N -0.357 120.058 120.500 -0.141 0.000 2.549 217 R HA 0.145 4.485 4.340 -0.000 0.000 0.399 217 R C -0.293 175.833 176.300 -0.289 0.000 0.964 217 R CA 0.082 56.084 56.100 -0.164 0.000 1.173 217 R CB 0.469 30.684 30.300 -0.143 0.000 1.535 217 R HN -0.006 nan 8.270 nan 0.000 0.551 218 T N -1.535 112.880 114.554 -0.231 0.000 2.906 218 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 218 T C -0.280 174.367 174.700 -0.088 0.000 1.075 218 T CA -0.579 61.374 62.100 -0.245 0.000 1.005 218 T CB 2.126 70.848 68.868 -0.244 0.000 1.136 218 T HN 0.108 nan 8.240 nan 0.000 0.498 219 D N -0.902 119.485 120.400 -0.022 0.000 2.440 219 D HA 0.370 5.010 4.640 -0.000 0.000 0.216 219 D C 0.656 177.047 176.300 0.153 0.000 1.150 219 D CA -0.270 53.781 54.000 0.085 0.000 0.832 219 D CB 0.194 41.075 40.800 0.134 0.000 0.992 219 D HN 1.033 nan 8.370 nan 0.000 0.502 220 G N -0.792 107.982 108.800 -0.043 0.000 2.616 220 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 220 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 220 G C -1.991 172.746 174.900 -0.270 0.000 1.489 220 G CA -0.648 44.280 45.100 -0.287 0.000 0.836 220 G HN 0.036 nan 8.290 nan 0.000 0.527 221 V N 1.266 121.065 119.914 -0.193 0.000 2.623 221 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 221 V C -0.791 175.274 176.094 -0.048 0.000 1.054 221 V CA -0.849 61.401 62.300 -0.083 0.000 0.882 221 V CB 1.711 33.524 31.823 -0.017 0.000 1.002 221 V HN 1.024 nan 8.190 nan 0.000 0.424 222 H N 4.541 123.552 119.070 -0.098 0.000 2.488 222 H HA 0.675 5.231 4.556 -0.000 0.000 0.322 222 H C -0.902 174.407 175.328 -0.032 0.000 1.078 222 H CA -0.560 55.440 56.048 -0.080 0.000 1.260 222 H CB 1.565 31.296 29.762 -0.051 0.000 1.425 222 H HN 0.576 nan 8.280 nan 0.000 0.471 223 L N 4.463 125.324 121.223 -0.603 0.000 2.264 223 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 223 L C -0.570 175.796 176.870 -0.838 0.000 1.044 223 L CA 0.136 54.657 54.840 -0.532 0.000 0.807 223 L CB 1.265 43.103 42.059 -0.368 0.000 1.192 223 L HN 0.611 nan 8.230 nan 0.000 0.425 224 S N 6.166 121.494 115.700 -0.621 0.000 2.577 224 S HA 0.477 4.947 4.470 -0.000 0.000 0.294 224 S C -0.786 173.437 174.600 -0.628 0.000 1.161 224 S CA -0.577 57.257 58.200 -0.610 0.000 1.143 224 S CB 0.006 62.852 63.200 -0.590 0.000 0.991 224 S HN 0.683 nan 8.310 nan 0.000 0.475 225 L N 4.718 125.508 121.223 -0.721 0.000 2.265 225 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 225 L C -0.624 175.921 176.870 -0.541 0.000 1.033 225 L CA -0.488 53.964 54.840 -0.646 0.000 0.814 225 L CB 0.897 42.367 42.059 -0.981 0.000 1.203 225 L HN 0.482 nan 8.230 nan 0.000 0.423 226 D N 4.709 124.898 120.400 -0.352 0.000 2.313 226 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 226 D C 1.087 177.356 176.300 -0.051 0.000 1.142 226 D CA -0.421 53.422 54.000 -0.262 0.000 0.847 226 D CB 1.392 42.135 40.800 -0.095 0.000 1.082 226 D HN 0.435 nan 8.370 nan 0.000 0.480 227 L N 3.421 124.627 121.223 -0.027 0.000 2.349 227 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 227 L C 1.506 178.424 176.870 0.080 0.000 1.130 227 L CA 1.362 56.233 54.840 0.051 0.000 0.791 227 L CB -1.078 41.018 42.059 0.061 0.000 0.918 227 L HN 0.584 nan 8.230 nan 0.000 0.444 228 D N -1.364 119.087 120.400 0.086 0.000 2.378 228 D HA -0.094 4.546 4.640 -0.000 0.000 0.227 228 D C 1.980 178.319 176.300 0.066 0.000 1.012 228 D CA 0.862 54.923 54.000 0.103 0.000 0.905 228 D CB -0.415 40.490 40.800 0.175 0.000 0.895 228 D HN 0.196 nan 8.370 nan 0.000 0.532 229 G N -0.052 108.794 108.800 0.076 0.000 2.422 229 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 229 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 229 G C 0.609 175.522 174.900 0.022 0.000 1.140 229 G CA 0.225 45.335 45.100 0.017 0.000 0.775 229 G HN 0.245 nan 8.290 nan 0.000 0.545 230 L N 0.428 121.712 121.223 0.102 0.000 2.453 230 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 230 L C 0.293 177.201 176.870 0.064 0.000 1.179 230 L CA -0.452 54.449 54.840 0.101 0.000 0.813 230 L CB 0.990 43.133 42.059 0.139 0.000 1.110 230 L HN 0.057 nan 8.230 nan 0.000 0.466 231 D N 1.621 122.057 120.400 0.059 0.000 2.443 231 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 231 D C -1.706 174.623 176.300 0.049 0.000 1.136 231 D CA -0.789 53.237 54.000 0.043 0.000 0.879 231 D CB 1.040 41.865 40.800 0.042 0.000 1.195 231 D HN 0.282 nan 8.370 nan 0.000 0.443 232 P HA -0.165 nan 4.420 nan 0.000 0.218 232 P C 0.992 178.313 177.300 0.035 0.000 1.146 232 P CA 1.151 64.276 63.100 0.041 0.000 0.813 232 P CB 0.045 31.767 31.700 0.036 0.000 0.778 233 S N -1.887 113.833 115.700 0.032 0.000 2.428 233 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 233 S C 1.569 176.183 174.600 0.023 0.000 1.014 233 S CA 1.114 59.328 58.200 0.024 0.000 0.957 233 S CB -0.773 62.439 63.200 0.021 0.000 0.784 233 S HN 0.110 nan 8.310 nan 0.000 0.499 234 D N 1.718 122.144 120.400 0.042 0.000 2.262 234 D HA 0.292 4.932 4.640 -0.000 0.000 0.212 234 D C 0.638 176.973 176.300 0.059 0.000 0.964 234 D CA 0.942 54.973 54.000 0.052 0.000 0.875 234 D CB 0.276 41.147 40.800 0.117 0.000 0.996 234 D HN 0.523 nan 8.370 nan 0.000 0.497 235 A N 1.828 124.687 122.820 0.065 0.000 3.159 235 A HA 0.338 4.658 4.320 -0.000 0.000 0.330 235 A C -1.877 175.738 177.584 0.053 0.000 1.032 235 A CA -0.965 51.111 52.037 0.065 0.000 0.841 235 A CB 1.058 20.109 19.000 0.085 0.000 1.093 235 A HN -0.127 nan 8.150 nan 0.000 0.478 236 P HA -0.064 nan 4.420 nan 0.000 0.219 236 P C 1.081 178.404 177.300 0.038 0.000 1.150 236 P CA 1.237 64.358 63.100 0.036 0.000 0.814 236 P CB 0.113 31.828 31.700 0.025 0.000 0.787 237 G N 1.377 110.199 108.800 0.037 0.000 3.102 237 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 237 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 237 G C 0.070 174.995 174.900 0.042 0.000 0.788 237 G CA -0.097 45.024 45.100 0.035 0.000 2.029 237 G HN 0.271 nan 8.290 nan 0.000 0.608 238 V N -1.528 118.417 119.914 0.051 0.000 3.007 238 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 238 V C 0.962 177.097 176.094 0.069 0.000 1.120 238 V CA -0.195 62.144 62.300 0.065 0.000 0.980 238 V CB 1.550 33.423 31.823 0.084 0.000 1.033 238 V HN 0.239 nan 8.190 nan 0.000 0.429 239 G N 1.588 110.435 108.800 0.078 0.000 2.430 239 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 239 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 239 G C 0.709 175.664 174.900 0.093 0.000 1.146 239 G CA 1.097 46.239 45.100 0.071 0.000 0.793 239 G HN 1.366 nan 8.290 nan 0.000 0.537 240 T N 0.179 114.812 114.554 0.133 0.000 3.390 240 T HA 0.522 4.872 4.350 -0.000 0.000 0.351 240 T C -2.817 172.012 174.700 0.214 0.000 1.759 240 T CA -1.824 60.368 62.100 0.154 0.000 1.561 240 T CB 2.019 70.942 68.868 0.090 0.000 1.011 240 T HN 0.034 nan 8.240 nan 0.000 0.689 241 P HA 0.414 nan 4.420 nan 0.000 0.275 241 P C -0.750 176.609 177.300 0.098 0.000 1.228 241 P CA -0.387 62.781 63.100 0.112 0.000 0.786 241 P CB 1.507 33.252 31.700 0.075 0.000 0.927 242 V N 4.350 124.296 119.914 0.054 0.000 2.569 242 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 242 V C 0.775 176.870 176.094 0.002 0.000 1.044 242 V CA -0.966 61.344 62.300 0.016 0.000 0.874 242 V CB 1.466 33.256 31.823 -0.055 0.000 1.002 242 V HN 0.537 nan 8.190 nan 0.000 0.424 243 I N 1.545 122.121 120.570 0.010 0.000 3.112 243 I HA 0.612 4.782 4.170 -0.000 0.000 0.284 243 I C 1.099 177.215 176.117 -0.001 0.000 1.227 243 I CA 0.824 62.130 61.300 0.009 0.000 1.369 243 I CB 0.368 38.375 38.000 0.013 0.000 1.376 243 I HN 0.976 nan 8.210 nan 0.000 0.608 244 G N 2.849 111.651 108.800 0.004 0.000 2.248 244 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.263 244 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.263 244 G C 0.182 175.077 174.900 -0.008 0.000 1.082 244 G CA 0.018 45.118 45.100 0.000 0.000 0.863 244 G HN 1.389 nan 8.290 nan 0.000 0.495 245 G N -1.287 107.511 108.800 -0.004 0.000 2.568 245 G HA2 0.696 4.656 3.960 -0.000 0.000 0.293 245 G HA3 0.696 4.656 3.960 -0.000 0.000 0.293 245 G C 0.457 175.356 174.900 -0.001 0.000 1.347 245 G CA -1.188 43.905 45.100 -0.013 0.000 1.039 245 G HN 0.670 nan 8.290 nan 0.000 0.523 246 L N 0.840 122.059 121.223 -0.007 0.000 2.456 246 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 246 L C 1.479 178.391 176.870 0.070 0.000 1.189 246 L CA -0.498 54.351 54.840 0.015 0.000 0.846 246 L CB 0.744 42.800 42.059 -0.005 0.000 1.111 246 L HN 0.706 nan 8.230 nan 0.000 0.475 247 T N -1.237 113.365 114.554 0.080 0.000 2.816 247 T HA 0.047 4.397 4.350 -0.000 0.000 0.282 247 T C 0.898 175.702 174.700 0.174 0.000 0.993 247 T CA -0.293 61.880 62.100 0.121 0.000 0.994 247 T CB 0.690 69.620 68.868 0.104 0.000 1.025 247 T HN 0.499 nan 8.240 nan 0.000 0.529 248 Y N 1.339 121.687 120.300 0.080 0.000 2.128 248 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 248 Y C 2.790 178.793 175.900 0.172 0.000 1.154 248 Y CA 1.542 59.712 58.100 0.116 0.000 1.149 248 Y CB -0.279 38.251 38.460 0.117 0.000 0.976 248 Y HN 0.638 nan 8.280 nan 0.000 0.505 249 R N 0.102 120.698 120.500 0.160 0.000 2.081 249 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 249 R C 2.223 178.544 176.300 0.036 0.000 1.131 249 R CA 1.826 57.965 56.100 0.065 0.000 0.960 249 R CB -0.301 30.053 30.300 0.090 0.000 0.856 249 R HN 0.479 nan 8.270 nan 0.000 0.436 250 E N -0.107 120.123 120.200 0.051 0.000 2.110 250 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 250 E C 1.976 178.606 176.600 0.050 0.000 0.988 250 E CA 1.349 57.776 56.400 0.045 0.000 0.804 250 E CB 0.073 29.803 29.700 0.049 0.000 0.745 250 E HN 0.206 nan 8.360 nan 0.000 0.458 251 S N -0.232 115.486 115.700 0.031 0.000 2.387 251 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 251 S C 1.723 176.195 174.600 -0.213 0.000 1.026 251 S CA 0.581 58.757 58.200 -0.041 0.000 0.972 251 S CB -0.187 62.966 63.200 -0.077 0.000 0.814 251 S HN 0.353 nan 8.310 nan 0.000 0.477 252 H N 0.612 119.554 119.070 -0.214 0.000 2.357 252 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 252 H C 2.227 177.474 175.328 -0.134 0.000 1.082 252 H CA 1.305 57.219 56.048 -0.224 0.000 1.342 252 H CB -0.499 29.079 29.762 -0.307 0.000 1.389 252 H HN 0.242 nan 8.280 nan 0.000 0.511 253 L N 1.020 122.256 121.223 0.022 0.000 2.012 253 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 253 L C 2.589 179.448 176.870 -0.018 0.000 1.073 253 L CA 1.930 56.772 54.840 0.003 0.000 0.748 253 L CB -0.849 41.213 42.059 0.005 0.000 0.891 253 L HN 0.160 nan 8.230 nan 0.000 0.431 254 A N -0.579 122.229 122.820 -0.021 0.000 1.883 254 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 254 A C 2.214 179.748 177.584 -0.083 0.000 1.186 254 A CA 2.373 54.395 52.037 -0.024 0.000 0.624 254 A CB -0.584 18.443 19.000 0.046 0.000 0.822 254 A HN 0.519 nan 8.150 nan 0.000 0.444 255 M N -0.530 118.988 119.600 -0.137 0.000 2.175 255 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 255 M C 1.886 178.130 176.300 -0.094 0.000 1.063 255 M CA 1.485 56.694 55.300 -0.152 0.000 1.119 255 M CB -1.571 30.915 32.600 -0.190 0.000 1.377 255 M HN 0.541 nan 8.290 nan 0.000 0.415 256 E N -0.082 120.087 120.200 -0.051 0.000 2.106 256 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 256 E C 2.067 178.652 176.600 -0.024 0.000 0.984 256 E CA 1.102 57.487 56.400 -0.024 0.000 0.806 256 E CB -0.128 29.569 29.700 -0.004 0.000 0.750 256 E HN 0.470 nan 8.360 nan 0.000 0.458 257 M N 0.230 119.814 119.600 -0.027 0.000 2.254 257 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 257 M C 2.125 178.412 176.300 -0.021 0.000 1.066 257 M CA 1.022 56.310 55.300 -0.020 0.000 1.123 257 M CB 0.017 32.606 32.600 -0.019 0.000 1.388 257 M HN 0.127 nan 8.290 nan 0.000 0.425 258 L N -0.474 120.725 121.223 -0.039 0.000 2.072 258 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 258 L C 2.824 179.672 176.870 -0.036 0.000 1.079 258 L CA 0.985 55.800 54.840 -0.041 0.000 0.752 258 L CB -0.824 41.190 42.059 -0.075 0.000 0.906 258 L HN 0.271 nan 8.230 nan 0.000 0.436 259 A N -0.002 122.788 122.820 -0.050 0.000 1.902 259 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 259 A C 2.270 179.857 177.584 0.004 0.000 1.181 259 A CA 1.923 53.941 52.037 -0.031 0.000 0.623 259 A CB -0.545 18.436 19.000 -0.032 0.000 0.818 259 A HN 0.490 nan 8.150 nan 0.000 0.443 260 E N -0.059 120.142 120.200 0.002 0.000 2.110 260 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 260 E C 1.990 178.600 176.600 0.016 0.000 0.988 260 E CA 1.048 57.455 56.400 0.011 0.000 0.804 260 E CB -0.250 29.454 29.700 0.006 0.000 0.745 260 E HN 0.521 nan 8.360 nan 0.000 0.458 261 A N 0.332 123.160 122.820 0.013 0.000 2.066 261 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 261 A C 1.065 178.667 177.584 0.031 0.000 1.157 261 A CA 1.095 53.144 52.037 0.020 0.000 0.670 261 A CB -0.209 18.801 19.000 0.017 0.000 0.804 261 A HN 0.457 nan 8.150 nan 0.000 0.453 262 Q N -1.887 117.934 119.800 0.036 0.000 2.480 262 Q HA -0.229 4.111 4.340 -0.000 0.000 0.265 262 Q C 0.771 176.811 176.000 0.067 0.000 1.072 262 Q CA 0.917 56.755 55.803 0.058 0.000 1.018 262 Q CB -1.984 26.791 28.738 0.063 0.000 1.433 262 Q HN 0.985 nan 8.270 nan 0.000 0.513 263 I N -4.177 116.424 120.570 0.051 0.000 3.427 263 I HA 0.100 4.270 4.170 -0.000 0.000 0.288 263 I C 0.652 176.802 176.117 0.055 0.000 1.249 263 I CA -0.322 61.007 61.300 0.048 0.000 1.421 263 I CB 0.226 38.244 38.000 0.030 0.000 1.086 263 I HN -0.019 nan 8.210 nan 0.000 0.448 264 I N 3.844 124.459 120.570 0.075 0.000 2.452 264 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 264 I C 1.370 177.634 176.117 0.246 0.000 1.079 264 I CA 0.422 61.788 61.300 0.111 0.000 1.387 264 I CB 0.751 38.803 38.000 0.086 0.000 1.404 264 I HN 0.321 nan 8.210 nan 0.000 0.522 265 T N 0.675 115.283 114.554 0.091 0.000 3.010 265 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 265 T C 0.482 174.889 174.700 -0.488 0.000 1.020 265 T CA -0.032 62.078 62.100 0.015 0.000 0.938 265 T CB 0.166 69.031 68.868 -0.005 0.000 1.049 265 T HN 0.618 nan 8.240 nan 0.000 0.522 266 S N -0.209 115.166 115.700 -0.541 0.000 2.552 266 S HA 0.813 5.283 4.470 -0.000 0.000 0.272 266 S C -1.351 173.159 174.600 -0.151 0.000 1.150 266 S CA -0.590 57.172 58.200 -0.731 0.000 0.849 266 S CB 1.511 64.590 63.200 -0.202 0.000 1.113 266 S HN 1.043 nan 8.310 nan 0.000 0.458 267 A N 1.083 123.932 122.820 0.047 0.000 2.612 267 A HA 0.889 5.209 4.320 -0.000 0.000 0.293 267 A C -1.384 176.317 177.584 0.194 0.000 1.075 267 A CA -0.700 51.390 52.037 0.089 0.000 0.680 267 A CB 1.616 20.792 19.000 0.294 0.000 1.279 267 A HN 1.238 nan 8.150 nan 0.000 0.411 268 E N 0.423 120.608 120.200 -0.024 0.000 2.321 268 E HA 0.669 5.019 4.350 -0.000 0.000 0.278 268 E C -2.025 174.445 176.600 -0.217 0.000 0.902 268 E CA -0.597 55.835 56.400 0.053 0.000 0.758 268 E CB 1.715 31.457 29.700 0.070 0.000 1.213 268 E HN 0.314 nan 8.360 nan 0.000 0.426 269 F N 1.954 121.846 119.950 -0.096 0.000 2.403 269 F HA 0.369 4.896 4.527 -0.000 0.000 0.355 269 F C 0.093 175.806 175.800 -0.145 0.000 1.119 269 F CA -0.642 57.274 58.000 -0.140 0.000 1.007 269 F CB 1.921 40.861 39.000 -0.100 0.000 1.194 269 F HN 0.463 nan 8.300 nan 0.000 0.443 270 V N -0.368 119.449 119.914 -0.161 0.000 3.158 270 V HA 0.676 4.796 4.120 -0.000 0.000 0.315 270 V C 0.102 176.123 176.094 -0.121 0.000 1.148 270 V CA -0.965 61.232 62.300 -0.171 0.000 1.042 270 V CB 1.935 33.536 31.823 -0.371 0.000 1.101 270 V HN 0.713 nan 8.190 nan 0.000 0.448 271 E N -1.281 118.884 120.200 -0.058 0.000 3.628 271 E HA -0.152 4.198 4.350 -0.000 0.000 0.309 271 E C 0.037 176.649 176.600 0.020 0.000 0.839 271 E CA 0.934 57.337 56.400 0.005 0.000 1.123 271 E CB -1.714 28.001 29.700 0.025 0.000 1.568 271 E HN 0.747 nan 8.360 nan 0.000 0.440 272 V N 2.217 122.140 119.914 0.014 0.000 2.446 272 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 272 V C 0.735 176.837 176.094 0.014 0.000 1.030 272 V CA 0.093 62.405 62.300 0.020 0.000 1.033 272 V CB 0.899 32.732 31.823 0.017 0.000 0.993 272 V HN 0.135 nan 8.190 nan 0.000 0.477 273 N N 7.368 126.079 118.700 0.020 0.000 2.626 273 N HA 0.374 5.114 4.740 -0.000 0.000 0.249 273 N C -2.017 173.503 175.510 0.017 0.000 1.021 273 N CA -2.089 50.970 53.050 0.015 0.000 0.886 273 N CB 2.458 40.956 38.487 0.018 0.000 1.149 273 N HN 0.167 nan 8.380 nan 0.000 0.517 274 P HA -0.018 nan 4.420 nan 0.000 0.218 274 P C 1.412 178.725 177.300 0.021 0.000 1.148 274 P CA 0.882 63.994 63.100 0.020 0.000 0.822 274 P CB 0.505 32.218 31.700 0.022 0.000 0.784 275 I N -1.567 119.013 120.570 0.017 0.000 2.756 275 I HA -0.133 4.037 4.170 -0.000 0.000 0.262 275 I C 1.542 177.668 176.117 0.015 0.000 1.225 275 I CA 1.203 62.512 61.300 0.015 0.000 1.472 275 I CB -0.233 37.774 38.000 0.011 0.000 1.094 275 I HN -0.037 nan 8.210 nan 0.000 0.454 276 L N -0.836 120.398 121.223 0.018 0.000 2.766 276 L HA 0.217 4.557 4.340 -0.000 0.000 0.242 276 L C 0.319 177.202 176.870 0.022 0.000 1.136 276 L CA -0.204 54.648 54.840 0.020 0.000 0.933 276 L CB -0.013 42.060 42.059 0.023 0.000 1.241 276 L HN 0.046 nan 8.230 nan 0.000 0.522 277 D N 0.896 121.309 120.400 0.021 0.000 2.466 277 D HA 0.200 4.840 4.640 -0.000 0.000 0.262 277 D C -0.301 176.009 176.300 0.017 0.000 1.177 277 D CA -0.176 53.837 54.000 0.021 0.000 1.035 277 D CB 1.033 41.847 40.800 0.023 0.000 1.105 277 D HN 0.011 nan 8.370 nan 0.000 0.551 278 E N 0.950 121.159 120.200 0.015 0.000 2.183 278 E HA 0.309 4.659 4.350 -0.000 0.000 0.250 278 E C -0.492 176.113 176.600 0.009 0.000 0.901 278 E CA -0.395 56.011 56.400 0.010 0.000 0.741 278 E CB 0.916 30.619 29.700 0.005 0.000 1.182 278 E HN 0.339 nan 8.360 nan 0.000 0.425 279 R N 2.573 123.080 120.500 0.012 0.000 3.322 279 R HA -0.267 4.073 4.340 -0.000 0.000 0.253 279 R C -0.015 176.296 176.300 0.018 0.000 0.987 279 R CA 0.386 56.494 56.100 0.013 0.000 0.666 279 R CB -1.641 28.663 30.300 0.006 0.000 1.072 279 R HN 0.715 nan 8.270 nan 0.000 0.447 280 N N -0.507 118.208 118.700 0.025 0.000 2.741 280 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 280 N C 1.023 176.547 175.510 0.023 0.000 1.112 280 N CA 1.830 54.898 53.050 0.031 0.000 0.750 280 N CB -0.373 38.141 38.487 0.046 0.000 1.119 280 N HN 0.687 nan 8.380 nan 0.000 0.561 281 K N -0.876 119.533 120.400 0.015 0.000 2.074 281 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 281 K C 1.399 178.012 176.600 0.023 0.000 1.048 281 K CA 2.001 58.293 56.287 0.008 0.000 0.926 281 K CB -0.247 32.251 32.500 -0.003 0.000 0.713 281 K HN 0.367 nan 8.250 nan 0.000 0.444 282 T N 0.508 115.081 114.554 0.030 0.000 2.777 282 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 282 T C 1.886 176.611 174.700 0.042 0.000 1.040 282 T CA 1.205 63.331 62.100 0.044 0.000 1.141 282 T CB -0.267 68.626 68.868 0.043 0.000 0.868 282 T HN 0.427 nan 8.240 nan 0.000 0.444 283 A N 1.366 124.202 122.820 0.027 0.000 1.930 283 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 283 A C 2.585 180.175 177.584 0.009 0.000 1.175 283 A CA 1.691 53.735 52.037 0.011 0.000 0.627 283 A CB -0.711 18.291 19.000 0.004 0.000 0.815 283 A HN 0.434 nan 8.150 nan 0.000 0.443 284 S N -0.384 115.332 115.700 0.026 0.000 2.368 284 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 284 S C 1.877 176.519 174.600 0.070 0.000 1.029 284 S CA 1.321 59.543 58.200 0.036 0.000 0.988 284 S CB -0.401 62.819 63.200 0.033 0.000 0.838 284 S HN 0.342 nan 8.310 nan 0.000 0.462 285 V N 2.175 122.146 119.914 0.096 0.000 2.343 285 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 285 V C 2.681 178.823 176.094 0.080 0.000 1.051 285 V CA 1.716 64.126 62.300 0.184 0.000 1.036 285 V CB -1.238 30.700 31.823 0.191 0.000 0.654 285 V HN 0.539 nan 8.190 nan 0.000 0.451 286 A N -0.288 122.548 122.820 0.027 0.000 1.908 286 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 286 A C 2.382 179.811 177.584 -0.258 0.000 1.181 286 A CA 2.165 54.166 52.037 -0.060 0.000 0.627 286 A CB -0.679 18.314 19.000 -0.012 0.000 0.818 286 A HN 0.348 nan 8.150 nan 0.000 0.445 287 V N -0.319 119.504 119.914 -0.152 0.000 2.427 287 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 287 V C 3.023 179.060 176.094 -0.095 0.000 1.051 287 V CA 1.743 63.950 62.300 -0.156 0.000 1.048 287 V CB -1.127 30.651 31.823 -0.075 0.000 0.666 287 V HN 0.621 nan 8.190 nan 0.000 0.456 288 A N -0.033 122.790 122.820 0.005 0.000 1.877 288 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 288 A C 2.204 179.805 177.584 0.028 0.000 1.186 288 A CA 1.747 53.858 52.037 0.123 0.000 0.620 288 A CB -0.536 18.667 19.000 0.339 0.000 0.822 288 A HN 0.492 nan 8.150 nan 0.000 0.443 289 L N -1.235 119.871 121.223 -0.195 0.000 2.046 289 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 289 L C 2.878 179.608 176.870 -0.234 0.000 1.077 289 L CA 1.559 56.204 54.840 -0.326 0.000 0.747 289 L CB -0.538 41.387 42.059 -0.223 0.000 0.896 289 L HN 0.432 nan 8.230 nan 0.000 0.432 290 M N -0.546 118.836 119.600 -0.364 0.000 2.117 290 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 290 M C 2.369 178.647 176.300 -0.036 0.000 1.065 290 M CA 1.859 56.965 55.300 -0.324 0.000 1.114 290 M CB -0.918 31.437 32.600 -0.408 0.000 1.361 290 M HN 0.364 nan 8.290 nan 0.000 0.408 291 G N -0.338 108.451 108.800 -0.018 0.000 2.476 291 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 291 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 291 G C 1.607 176.543 174.900 0.061 0.000 1.164 291 G CA 1.362 46.496 45.100 0.056 0.000 0.768 291 G HN 0.433 nan 8.290 nan 0.000 0.560 292 S N 0.177 115.894 115.700 0.028 0.000 2.368 292 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 292 S C 2.170 176.734 174.600 -0.061 0.000 1.029 292 S CA 1.086 59.300 58.200 0.022 0.000 0.988 292 S CB -0.283 62.963 63.200 0.077 0.000 0.838 292 S HN 0.270 nan 8.310 nan 0.000 0.462 293 L N 0.859 121.976 121.223 -0.176 0.000 2.042 293 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 293 L C 1.128 177.735 176.870 -0.438 0.000 1.076 293 L CA 1.812 56.436 54.840 -0.361 0.000 0.749 293 L CB -0.653 41.075 42.059 -0.552 0.000 0.893 293 L HN 0.230 nan 8.230 nan 0.000 0.432 294 F N 0.163 120.052 119.950 -0.102 0.000 2.693 294 F HA 0.398 4.925 4.527 -0.000 0.000 0.303 294 F C 1.774 177.636 175.800 0.103 0.000 1.143 294 F CA 0.418 58.367 58.000 -0.084 0.000 1.389 294 F CB -0.293 38.516 39.000 -0.317 0.000 1.060 294 F HN 0.233 nan 8.300 nan 0.000 0.535 295 G N -0.179 108.716 108.800 0.158 0.000 2.184 295 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 295 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 295 G C 0.193 175.148 174.900 0.092 0.000 0.995 295 G CA -0.312 44.867 45.100 0.131 0.000 0.651 295 G HN 0.355 nan 8.290 nan 0.000 0.511 296 E N 1.279 121.534 120.200 0.091 0.000 2.417 296 E HA 0.420 4.770 4.350 -0.000 0.000 0.261 296 E C 0.215 176.834 176.600 0.032 0.000 1.000 296 E CA 0.346 56.779 56.400 0.056 0.000 0.919 296 E CB 0.243 29.976 29.700 0.055 0.000 0.955 296 E HN 0.393 nan 8.360 nan 0.000 0.455 297 K N 4.040 124.451 120.400 0.018 0.000 2.328 297 K HA 0.281 4.601 4.320 -0.000 0.000 0.246 297 K C 0.768 177.365 176.600 -0.006 0.000 0.955 297 K CA -0.715 55.575 56.287 0.006 0.000 0.817 297 K CB 1.372 33.877 32.500 0.009 0.000 1.208 297 K HN 0.486 nan 8.250 nan 0.000 0.432 298 L N 0.645 121.859 121.223 -0.015 0.000 2.156 298 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 298 L C 0.861 177.724 176.870 -0.012 0.000 1.095 298 L CA 1.025 55.852 54.840 -0.021 0.000 0.770 298 L CB -0.090 41.951 42.059 -0.030 0.000 0.914 298 L HN 0.608 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.596 119.600 -0.007 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 299 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411