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 3p0x_1_C DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASE KKCGHLGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITGGQSST TAMKESTETA QFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.209 176.300 -0.152 0.000 2.045 3 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 3 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 4 F N 0.116 120.063 119.950 -0.005 0.000 2.512 4 F HA 0.247 4.774 4.527 -0.000 0.000 0.296 4 F C 2.132 177.854 175.800 -0.130 0.000 1.110 4 F CA 0.793 58.696 58.000 -0.161 0.000 1.446 4 F CB 0.128 38.883 39.000 -0.409 0.000 1.092 4 F HN 0.327 nan 8.300 nan 0.000 0.554 5 Y N -0.167 120.254 120.300 0.202 0.000 2.352 5 Y HA -0.215 4.335 4.550 -0.000 0.000 0.292 5 Y C 2.700 178.665 175.900 0.109 0.000 1.136 5 Y CA 1.279 59.491 58.100 0.186 0.000 1.227 5 Y CB -0.726 37.827 38.460 0.155 0.000 0.991 5 Y HN 0.068 nan 8.280 nan 0.000 0.545 6 S N -0.658 115.157 115.700 0.192 0.000 2.446 6 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 6 S C 1.715 176.358 174.600 0.072 0.000 1.016 6 S CA 0.539 58.803 58.200 0.107 0.000 0.943 6 S CB -0.692 62.544 63.200 0.060 0.000 0.786 6 S HN 0.464 nan 8.310 nan 0.000 0.508 7 L N 0.143 121.399 121.223 0.055 0.000 2.291 7 L HA 0.319 4.659 4.340 -0.000 0.000 0.214 7 L C 0.341 177.260 176.870 0.081 0.000 1.120 7 L CA 0.759 55.628 54.840 0.048 0.000 0.799 7 L CB -0.242 41.835 42.059 0.029 0.000 0.925 7 L HN 0.299 nan 8.230 nan 0.000 0.446 8 I N -0.180 120.454 120.570 0.107 0.000 2.833 8 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 8 I C -1.617 174.580 176.117 0.133 0.000 1.287 8 I CA -1.295 60.080 61.300 0.125 0.000 1.046 8 I CB 1.016 39.115 38.000 0.165 0.000 1.612 8 I HN -0.160 nan 8.210 nan 0.000 0.585 9 P HA -0.205 nan 4.420 nan 0.000 0.216 9 P C 1.491 178.845 177.300 0.091 0.000 1.150 9 P CA 1.402 64.559 63.100 0.095 0.000 0.843 9 P CB 0.062 31.800 31.700 0.063 0.000 0.787 10 S N -1.768 113.976 115.700 0.075 0.000 2.603 10 S HA 0.268 4.738 4.470 -0.000 0.000 0.220 10 S C 1.025 175.650 174.600 0.041 0.000 0.967 10 S CA -0.150 58.082 58.200 0.053 0.000 0.920 10 S CB -0.925 62.300 63.200 0.041 0.000 0.773 10 S HN 0.147 nan 8.310 nan 0.000 0.529 11 A N 3.892 126.752 122.820 0.066 0.000 2.454 11 A HA 0.562 4.882 4.320 -0.000 0.000 0.260 11 A C -1.848 175.764 177.584 0.046 0.000 1.106 11 A CA -1.461 50.572 52.037 -0.007 0.000 0.780 11 A CB -0.083 18.934 19.000 0.028 0.000 1.044 11 A HN 0.432 nan 8.150 nan 0.000 0.498 12 P HA 0.362 nan 4.420 nan 0.000 0.274 12 P C 0.077 177.407 177.300 0.050 0.000 1.246 12 P CA -0.431 62.673 63.100 0.007 0.000 0.795 12 P CB 0.340 32.048 31.700 0.014 0.000 1.006 13 K N 0.513 120.923 120.400 0.017 0.000 2.511 13 K HA 0.218 4.538 4.320 -0.000 0.000 0.277 13 K C 1.353 177.971 176.600 0.029 0.000 1.025 13 K CA 0.596 56.854 56.287 -0.047 0.000 1.112 13 K CB -1.911 30.563 32.500 -0.043 0.000 0.859 13 K HN 0.971 nan 8.250 nan 0.000 0.485 14 G N 1.329 110.152 108.800 0.040 0.000 2.162 14 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 14 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 14 G C 1.250 176.230 174.900 0.133 0.000 0.976 14 G CA 1.072 46.256 45.100 0.140 0.000 0.655 14 G HN 1.167 nan 8.290 nan 0.000 0.533 15 R N 0.199 120.663 120.500 -0.059 0.000 2.103 15 R HA 0.007 4.347 4.340 -0.000 0.000 0.242 15 R C 1.555 177.361 176.300 -0.823 0.000 1.142 15 R CA 2.178 57.803 56.100 -0.791 0.000 0.960 15 R CB -0.611 28.956 30.300 -1.222 0.000 0.858 15 R HN 0.511 nan 8.270 nan 0.000 0.439 16 F N 0.720 120.640 119.950 -0.051 0.000 2.684 16 F HA 0.302 4.829 4.527 -0.000 0.000 0.298 16 F C -0.249 175.576 175.800 0.043 0.000 1.120 16 F CA -1.144 56.800 58.000 -0.093 0.000 1.332 16 F CB -0.139 38.702 39.000 -0.265 0.000 0.986 16 F HN -0.183 nan 8.300 nan 0.000 0.524 17 D N 0.801 121.333 120.400 0.219 0.000 2.487 17 D HA 0.281 4.921 4.640 -0.000 0.000 0.243 17 D C 1.450 177.842 176.300 0.153 0.000 1.154 17 D CA 1.410 55.524 54.000 0.191 0.000 0.876 17 D CB 0.759 41.669 40.800 0.183 0.000 1.161 17 D HN 0.511 nan 8.370 nan 0.000 0.478 18 G N 2.306 111.172 108.800 0.111 0.000 2.184 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 18 G C 0.309 175.212 174.900 0.005 0.000 0.975 18 G CA -0.296 44.845 45.100 0.068 0.000 0.642 18 G HN 0.465 nan 8.290 nan 0.000 0.536 19 I N 1.425 122.002 120.570 0.012 0.000 2.365 19 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 19 I C 0.282 176.304 176.117 -0.159 0.000 1.004 19 I CA -0.927 60.333 61.300 -0.067 0.000 1.311 19 I CB 1.211 39.224 38.000 0.022 0.000 1.401 19 I HN 0.079 nan 8.210 nan 0.000 0.491 20 E N 6.553 126.589 120.200 -0.273 0.000 2.212 20 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 20 E C -0.529 175.950 176.600 -0.202 0.000 0.956 20 E CA -0.780 55.465 56.400 -0.259 0.000 0.825 20 E CB 2.318 31.825 29.700 -0.323 0.000 1.167 20 E HN 0.407 nan 8.360 nan 0.000 0.400 21 R N 0.052 120.439 120.500 -0.190 0.000 2.628 21 R HA 0.460 4.800 4.340 -0.000 0.000 0.288 21 R C 0.418 176.645 176.300 -0.121 0.000 0.980 21 R CA -0.442 55.498 56.100 -0.266 0.000 0.891 21 R CB 1.738 31.569 30.300 -0.782 0.000 1.188 21 R HN 0.602 nan 8.270 nan 0.000 0.450 22 A N 2.261 125.073 122.820 -0.013 0.000 2.014 22 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 22 A C 0.726 178.336 177.584 0.045 0.000 1.163 22 A CA 0.998 53.060 52.037 0.041 0.000 0.652 22 A CB -0.510 18.523 19.000 0.055 0.000 0.808 22 A HN 0.755 nan 8.150 nan 0.000 0.449 23 H N -0.842 118.255 119.070 0.045 0.000 2.570 23 H HA 0.588 5.144 4.556 -0.000 0.000 0.342 23 H C -0.216 175.215 175.328 0.172 0.000 1.245 23 H CA 0.144 56.236 56.048 0.075 0.000 1.318 23 H CB 0.331 30.129 29.762 0.060 0.000 1.694 23 H HN 0.147 nan 8.280 nan 0.000 0.592 24 T N -3.752 110.962 114.554 0.267 0.000 2.948 24 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 24 T C 1.408 176.205 174.700 0.162 0.000 1.019 24 T CA -0.365 61.856 62.100 0.202 0.000 1.013 24 T CB 1.546 70.456 68.868 0.069 0.000 1.117 24 T HN 0.751 nan 8.240 nan 0.000 0.533 25 A N 0.498 123.128 122.820 -0.316 0.000 1.917 25 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 25 A C 2.204 179.673 177.584 -0.191 0.000 1.182 25 A CA 2.142 53.811 52.037 -0.614 0.000 0.633 25 A CB -1.256 17.281 19.000 -0.772 0.000 0.819 25 A HN 0.926 nan 8.150 nan 0.000 0.448 26 E N 0.242 120.376 120.200 -0.109 0.000 2.110 26 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 26 E C 1.501 178.098 176.600 -0.005 0.000 0.988 26 E CA 1.283 57.653 56.400 -0.050 0.000 0.804 26 E CB -0.231 29.449 29.700 -0.034 0.000 0.745 26 E HN 0.561 nan 8.360 nan 0.000 0.458 27 D N -0.694 119.730 120.400 0.039 0.000 2.123 27 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 27 D C 1.955 178.278 176.300 0.038 0.000 0.992 27 D CA 1.148 55.179 54.000 0.052 0.000 0.833 27 D CB -0.192 40.673 40.800 0.108 0.000 0.954 27 D HN 0.097 nan 8.370 nan 0.000 0.455 28 V N 1.449 121.408 119.914 0.075 0.000 2.261 28 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 28 V C 2.836 178.947 176.094 0.029 0.000 1.047 28 V CA 2.790 65.127 62.300 0.062 0.000 1.015 28 V CB -1.002 30.892 31.823 0.117 0.000 0.642 28 V HN 0.319 nan 8.190 nan 0.000 0.446 29 K N 0.104 120.506 120.400 0.004 0.000 2.074 29 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 29 K C 2.233 178.837 176.600 0.006 0.000 1.048 29 K CA 2.205 58.492 56.287 -0.001 0.000 0.926 29 K CB -0.866 31.622 32.500 -0.020 0.000 0.713 29 K HN 0.495 nan 8.250 nan 0.000 0.444 30 R N -0.680 119.822 120.500 0.003 0.000 2.120 30 R HA 0.092 4.432 4.340 -0.000 0.000 0.234 30 R C 1.975 178.279 176.300 0.007 0.000 1.123 30 R CA 1.404 57.505 56.100 0.002 0.000 0.975 30 R CB -0.218 30.080 30.300 -0.003 0.000 0.866 30 R HN 0.476 nan 8.270 nan 0.000 0.446 31 L N 0.053 121.284 121.223 0.012 0.000 2.640 31 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 31 L C 1.568 178.471 176.870 0.054 0.000 1.123 31 L CA -0.005 54.846 54.840 0.019 0.000 0.900 31 L CB 0.280 42.337 42.059 -0.003 0.000 1.146 31 L HN 0.130 nan 8.230 nan 0.000 0.484 32 R N -0.097 120.434 120.500 0.051 0.000 2.393 32 R HA 0.399 4.739 4.340 -0.000 0.000 0.244 32 R C 0.718 177.052 176.300 0.056 0.000 0.920 32 R CA 0.391 56.530 56.100 0.066 0.000 1.076 32 R CB 0.186 30.525 30.300 0.064 0.000 1.119 32 R HN 0.034 nan 8.270 nan 0.000 0.524 33 G N 0.946 109.772 108.800 0.042 0.000 2.855 33 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.352 33 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.352 33 G C 0.278 175.194 174.900 0.026 0.000 1.415 33 G CA -0.074 45.047 45.100 0.033 0.000 0.871 33 G HN 0.392 nan 8.290 nan 0.000 0.543 34 S N -1.729 113.982 115.700 0.019 0.000 2.548 34 S HA 0.452 4.922 4.470 -0.000 0.000 0.215 34 S C 1.003 175.609 174.600 0.010 0.000 0.976 34 S CA 1.242 59.450 58.200 0.013 0.000 0.908 34 S CB 0.079 63.285 63.200 0.009 0.000 0.781 34 S HN 2.215 nan 8.310 nan 0.000 0.519 35 V N -0.572 119.350 119.914 0.013 0.000 2.715 35 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 35 V C -0.626 175.470 176.094 0.004 0.000 1.054 35 V CA -1.114 61.189 62.300 0.004 0.000 0.928 35 V CB 1.717 33.540 31.823 -0.001 0.000 1.007 35 V HN 0.295 nan 8.190 nan 0.000 0.437 36 E N 3.772 123.966 120.200 -0.010 0.000 2.052 36 E HA 0.468 4.818 4.350 -0.000 0.000 0.283 36 E C -0.881 175.680 176.600 -0.065 0.000 1.071 36 E CA -0.452 55.936 56.400 -0.020 0.000 0.851 36 E CB 0.679 30.367 29.700 -0.019 0.000 1.066 36 E HN 0.767 nan 8.360 nan 0.000 0.396 37 I N 4.793 125.305 120.570 -0.098 0.000 2.359 37 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 37 I C 0.193 176.026 176.117 -0.475 0.000 0.987 37 I CA -0.987 60.159 61.300 -0.256 0.000 1.225 37 I CB 1.306 39.168 38.000 -0.230 0.000 1.366 37 I HN 0.286 nan 8.210 nan 0.000 0.466 38 K N 5.515 125.614 120.400 -0.502 0.000 2.130 38 K HA 0.380 4.700 4.320 -0.000 0.000 0.268 38 K C -1.189 174.998 176.600 -0.688 0.000 0.983 38 K CA -0.511 55.515 56.287 -0.435 0.000 0.893 38 K CB 1.272 33.650 32.500 -0.203 0.000 1.066 38 K HN 0.352 nan 8.250 nan 0.000 0.450 39 Y N 0.905 121.201 120.300 -0.006 0.000 2.837 39 Y HA 0.144 4.694 4.550 -0.000 0.000 0.356 39 Y C 1.338 177.228 175.900 -0.016 0.000 1.035 39 Y CA -0.390 57.705 58.100 -0.008 0.000 1.165 39 Y CB 0.887 39.346 38.460 -0.002 0.000 1.147 39 Y HN 0.528 nan 8.280 nan 0.000 0.628 40 S N 0.751 116.469 115.700 0.030 0.000 2.353 40 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 40 S C 2.012 176.601 174.600 -0.018 0.000 1.035 40 S CA 1.479 59.670 58.200 -0.015 0.000 1.025 40 S CB -0.183 62.978 63.200 -0.064 0.000 0.902 40 S HN 0.663 nan 8.310 nan 0.000 0.440 41 L N 0.925 122.137 121.223 -0.019 0.000 2.141 41 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 41 L C 2.720 179.610 176.870 0.034 0.000 1.094 41 L CA 0.999 55.818 54.840 -0.034 0.000 0.763 41 L CB -0.643 41.413 42.059 -0.003 0.000 0.908 41 L HN 0.340 nan 8.230 nan 0.000 0.437 42 A N -0.079 122.783 122.820 0.071 0.000 1.897 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 42 A C 2.136 179.757 177.584 0.061 0.000 1.181 42 A CA 1.290 53.370 52.037 0.071 0.000 0.620 42 A CB -0.297 18.749 19.000 0.076 0.000 0.821 42 A HN 0.402 nan 8.150 nan 0.000 0.443 43 E N -0.555 119.684 120.200 0.066 0.000 2.023 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 43 E C 2.086 178.708 176.600 0.035 0.000 1.003 43 E CA 1.721 58.150 56.400 0.048 0.000 0.809 43 E CB -0.299 29.427 29.700 0.043 0.000 0.755 43 E HN 0.629 nan 8.360 nan 0.000 0.449 44 M N 0.190 119.802 119.600 0.019 0.000 2.108 44 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 44 M C 2.393 178.726 176.300 0.055 0.000 1.066 44 M CA 1.740 57.052 55.300 0.019 0.000 1.107 44 M CB -0.399 32.182 32.600 -0.033 0.000 1.356 44 M HN 0.232 nan 8.290 nan 0.000 0.406 45 G N -0.393 108.444 108.800 0.062 0.000 2.418 45 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 45 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 45 G C 1.602 176.551 174.900 0.082 0.000 1.158 45 G CA 0.944 46.095 45.100 0.085 0.000 0.771 45 G HN 0.548 nan 8.290 nan 0.000 0.545 46 A N 1.045 123.905 122.820 0.066 0.000 1.929 46 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 46 A C 2.254 179.899 177.584 0.101 0.000 1.176 46 A CA 1.677 53.754 52.037 0.066 0.000 0.628 46 A CB -0.347 18.670 19.000 0.029 0.000 0.816 46 A HN 0.324 nan 8.150 nan 0.000 0.444 47 N N -0.466 118.282 118.700 0.081 0.000 2.244 47 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 47 N C 1.804 177.418 175.510 0.172 0.000 1.016 47 N CA 1.202 54.319 53.050 0.111 0.000 0.866 47 N CB -0.384 38.142 38.487 0.066 0.000 0.980 47 N HN 0.612 nan 8.380 nan 0.000 0.430 48 R N 0.345 120.926 120.500 0.135 0.000 2.073 48 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 48 R C 2.004 178.394 176.300 0.150 0.000 1.120 48 R CA 0.592 56.770 56.100 0.130 0.000 0.967 48 R CB -0.283 30.083 30.300 0.111 0.000 0.862 48 R HN 0.049 nan 8.270 nan 0.000 0.436 49 L N 0.550 121.866 121.223 0.156 0.000 2.083 49 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 49 L C 1.926 178.929 176.870 0.221 0.000 1.083 49 L CA 1.727 56.658 54.840 0.151 0.000 0.752 49 L CB -0.693 41.427 42.059 0.101 0.000 0.899 49 L HN 0.379 nan 8.230 nan 0.000 0.433 50 W N 0.532 121.874 121.300 0.070 0.000 2.358 50 W HA -0.269 4.391 4.660 0.000 0.000 0.303 50 W C 2.468 179.108 176.519 0.203 0.000 1.208 50 W CA 1.865 59.289 57.345 0.132 0.000 1.274 50 W CB -0.037 29.451 29.460 0.048 0.000 1.138 50 W HN 0.236 nan 8.180 nan 0.000 0.515 51 K N 0.474 120.999 120.400 0.208 0.000 1.978 51 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 51 K C 2.278 178.909 176.600 0.052 0.000 1.049 51 K CA 2.253 58.591 56.287 0.085 0.000 0.939 51 K CB -0.779 31.782 32.500 0.102 0.000 0.721 51 K HN 0.142 nan 8.250 nan 0.000 0.441 52 L N 1.268 122.533 121.223 0.069 0.000 2.043 52 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 52 L C 2.392 179.272 176.870 0.016 0.000 1.075 52 L CA 1.474 56.341 54.840 0.045 0.000 0.752 52 L CB -0.683 41.417 42.059 0.069 0.000 0.891 52 L HN 0.439 nan 8.230 nan 0.000 0.432 53 I N -4.143 116.423 120.570 -0.007 0.000 3.111 53 I HA -0.143 4.027 4.170 -0.000 0.000 0.272 53 I C 1.640 177.590 176.117 -0.278 0.000 1.268 53 I CA 1.144 62.386 61.300 -0.097 0.000 1.467 53 I CB -0.441 37.496 38.000 -0.105 0.000 1.087 53 I HN 0.197 nan 8.210 nan 0.000 0.467 54 H N 0.506 119.447 119.070 -0.215 0.000 2.622 54 H HA 0.262 4.818 4.556 -0.000 0.000 0.269 54 H C 1.397 176.648 175.328 -0.129 0.000 0.977 54 H CA 0.398 56.310 56.048 -0.227 0.000 1.179 54 H CB 0.625 30.170 29.762 -0.361 0.000 1.458 54 H HN 0.435 nan 8.280 nan 0.000 0.531 55 E N -0.322 119.879 120.200 0.002 0.000 2.367 55 E HA 0.047 4.397 4.350 -0.000 0.000 0.204 55 E C 0.052 176.636 176.600 -0.027 0.000 0.840 55 E CA 0.006 56.402 56.400 -0.007 0.000 1.051 55 E CB 0.950 30.648 29.700 -0.002 0.000 1.051 55 E HN 0.276 nan 8.360 nan 0.000 0.509 56 E N 1.599 121.776 120.200 -0.038 0.000 2.349 56 E HA 0.015 4.365 4.350 -0.000 0.000 0.265 56 E C 0.204 176.767 176.600 -0.061 0.000 1.064 56 E CA -0.028 56.327 56.400 -0.075 0.000 0.886 56 E CB 0.819 30.456 29.700 -0.106 0.000 1.036 56 E HN 0.073 nan 8.360 nan 0.000 0.413 57 D N 0.678 121.024 120.400 -0.091 0.000 2.123 57 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 57 D C 0.581 176.986 176.300 0.175 0.000 0.992 57 D CA 1.534 55.548 54.000 0.023 0.000 0.833 57 D CB -0.043 40.780 40.800 0.039 0.000 0.954 57 D HN 0.367 nan 8.370 nan 0.000 0.455 58 F N -2.818 117.134 119.950 0.004 0.000 2.703 58 F HA 0.454 4.981 4.527 -0.000 0.000 0.308 58 F C -1.413 174.408 175.800 0.034 0.000 1.126 58 F CA -1.447 56.566 58.000 0.022 0.000 0.959 58 F CB 1.009 40.017 39.000 0.014 0.000 1.297 58 F HN -0.394 nan 8.300 nan 0.000 0.441 59 V N 3.584 123.615 119.914 0.196 0.000 2.370 59 V HA 0.409 4.529 4.120 -0.000 0.000 0.279 59 V C -0.766 175.421 176.094 0.156 0.000 1.029 59 V CA -0.606 61.781 62.300 0.146 0.000 0.870 59 V CB 1.121 33.109 31.823 0.274 0.000 0.984 59 V HN 0.827 nan 8.190 nan 0.000 0.451 60 N N 3.950 122.708 118.700 0.096 0.000 2.370 60 N HA 0.862 5.602 4.740 -0.000 0.000 0.303 60 N C -0.703 174.810 175.510 0.005 0.000 1.103 60 N CA -0.609 52.468 53.050 0.045 0.000 0.848 60 N CB 2.518 41.118 38.487 0.188 0.000 1.235 60 N HN 0.728 nan 8.380 nan 0.000 0.496 61 A N 0.731 123.522 122.820 -0.049 0.000 2.594 61 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 61 A C -1.437 176.200 177.584 0.089 0.000 1.105 61 A CA -0.794 51.283 52.037 0.068 0.000 0.694 61 A CB 1.171 20.283 19.000 0.187 0.000 1.291 61 A HN 0.573 nan 8.150 nan 0.000 0.410 62 L N 0.576 121.891 121.223 0.154 0.000 2.354 62 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 62 L C 0.742 177.776 176.870 0.274 0.000 1.005 62 L CA -1.028 53.912 54.840 0.166 0.000 0.819 62 L CB 2.199 44.324 42.059 0.109 0.000 1.311 62 L HN 0.912 nan 8.230 nan 0.000 0.423 63 G N 1.306 110.308 108.800 0.338 0.000 2.367 63 G HA2 0.458 4.418 3.960 -0.000 0.000 0.280 63 G HA3 0.458 4.418 3.960 -0.000 0.000 0.280 63 G C -0.081 174.952 174.900 0.222 0.000 1.175 63 G CA -0.154 45.169 45.100 0.372 0.000 1.001 63 G HN 0.691 nan 8.290 nan 0.000 0.437 64 A N 2.990 125.908 122.820 0.162 0.000 2.276 64 A HA 0.509 4.829 4.320 -0.000 0.000 0.300 64 A C 0.983 178.632 177.584 0.108 0.000 1.235 64 A CA -0.667 51.446 52.037 0.127 0.000 0.867 64 A CB 0.630 19.694 19.000 0.106 0.000 1.137 64 A HN 1.171 nan 8.150 nan 0.000 0.527 65 L N 1.739 123.035 121.223 0.121 0.000 2.607 65 L HA 0.358 4.698 4.340 -0.000 0.000 0.228 65 L C 0.581 177.493 176.870 0.070 0.000 1.123 65 L CA 0.422 55.325 54.840 0.106 0.000 0.890 65 L CB -1.284 40.866 42.059 0.151 0.000 1.103 65 L HN 0.603 nan 8.230 nan 0.000 0.468 66 S N -2.383 113.356 115.700 0.065 0.000 2.570 66 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 66 S C 0.852 175.479 174.600 0.044 0.000 1.149 66 S CA -0.275 57.952 58.200 0.045 0.000 0.837 66 S CB 0.980 64.203 63.200 0.039 0.000 1.124 66 S HN 0.151 nan 8.310 nan 0.000 0.465 67 G N 1.567 110.384 108.800 0.029 0.000 2.469 67 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 67 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 67 G C 1.080 175.994 174.900 0.023 0.000 1.150 67 G CA 1.192 46.305 45.100 0.022 0.000 0.763 67 G HN 0.841 nan 8.290 nan 0.000 0.561 68 N N -0.123 118.590 118.700 0.021 0.000 2.084 68 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 68 N C 2.411 177.955 175.510 0.057 0.000 1.030 68 N CA 0.985 54.051 53.050 0.026 0.000 0.849 68 N CB -0.141 38.359 38.487 0.023 0.000 1.012 68 N HN 0.412 nan 8.380 nan 0.000 0.423 69 Q N 0.490 120.330 119.800 0.066 0.000 2.061 69 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 69 Q C 2.210 178.268 176.000 0.097 0.000 0.984 69 Q CA 1.553 57.407 55.803 0.086 0.000 0.846 69 Q CB -0.136 28.655 28.738 0.089 0.000 0.902 69 Q HN 0.405 nan 8.270 nan 0.000 0.421 70 A N 0.876 123.751 122.820 0.091 0.000 1.933 70 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 70 A C 2.018 179.679 177.584 0.128 0.000 1.175 70 A CA 1.530 53.630 52.037 0.104 0.000 0.628 70 A CB -0.586 18.469 19.000 0.092 0.000 0.814 70 A HN 0.469 nan 8.150 nan 0.000 0.444 71 M N -0.941 118.730 119.600 0.117 0.000 2.108 71 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 71 M C 2.032 178.475 176.300 0.240 0.000 1.066 71 M CA 1.819 57.225 55.300 0.176 0.000 1.107 71 M CB -0.186 32.440 32.600 0.043 0.000 1.356 71 M HN 0.345 nan 8.290 nan 0.000 0.406 72 Q N 0.092 119.991 119.800 0.165 0.000 2.123 72 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 72 Q C 2.030 178.114 176.000 0.141 0.000 0.966 72 Q CA 1.733 57.637 55.803 0.169 0.000 0.845 72 Q CB -0.603 28.234 28.738 0.165 0.000 0.907 72 Q HN 0.658 nan 8.270 nan 0.000 0.439 73 M N -0.096 119.577 119.600 0.122 0.000 2.082 73 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 73 M C 2.189 178.532 176.300 0.072 0.000 1.069 73 M CA 1.389 56.746 55.300 0.096 0.000 1.102 73 M CB -0.404 32.258 32.600 0.104 0.000 1.336 73 M HN -0.015 nan 8.290 nan 0.000 0.404 74 V N -0.421 119.547 119.914 0.090 0.000 2.488 74 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 74 V C 2.335 178.352 176.094 -0.129 0.000 1.046 74 V CA 1.548 63.847 62.300 -0.001 0.000 1.053 74 V CB -0.769 31.087 31.823 0.056 0.000 0.679 74 V HN 0.450 nan 8.190 nan 0.000 0.458 75 R N 0.568 121.060 120.500 -0.014 0.000 2.092 75 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 75 R C 2.173 178.460 176.300 -0.022 0.000 1.119 75 R CA 1.473 57.546 56.100 -0.046 0.000 0.970 75 R CB -0.334 30.081 30.300 0.193 0.000 0.864 75 R HN 0.476 nan 8.270 nan 0.000 0.440 76 A N -0.515 122.320 122.820 0.026 0.000 2.121 76 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 76 A C 1.486 179.062 177.584 -0.014 0.000 1.154 76 A CA 1.348 53.400 52.037 0.025 0.000 0.679 76 A CB -0.228 18.799 19.000 0.045 0.000 0.795 76 A HN 0.617 nan 8.150 nan 0.000 0.458 77 G N -2.177 106.595 108.800 -0.046 0.000 2.192 77 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 77 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 77 G C 0.110 174.982 174.900 -0.046 0.000 0.999 77 G CA -0.057 45.005 45.100 -0.063 0.000 0.659 77 G HN 0.356 nan 8.290 nan 0.000 0.503 78 L N -0.136 121.076 121.223 -0.018 0.000 2.467 78 L HA 0.431 4.771 4.340 -0.000 0.000 0.270 78 L C 1.513 178.387 176.870 0.006 0.000 1.205 78 L CA 0.106 54.949 54.840 0.005 0.000 0.828 78 L CB 0.762 42.843 42.059 0.037 0.000 1.101 78 L HN -0.006 nan 8.230 nan 0.000 0.479 79 K N 0.931 121.348 120.400 0.028 0.000 2.358 79 K HA 0.405 4.725 4.320 -0.000 0.000 0.200 79 K C -0.353 176.306 176.600 0.097 0.000 1.030 79 K CA 0.072 56.382 56.287 0.038 0.000 1.097 79 K CB 1.015 33.529 32.500 0.023 0.000 0.862 79 K HN 0.669 nan 8.250 nan 0.000 0.534 80 A N 0.095 123.000 122.820 0.141 0.000 2.609 80 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 80 A C -1.565 176.152 177.584 0.222 0.000 1.096 80 A CA -0.692 51.471 52.037 0.211 0.000 0.684 80 A CB 1.090 20.301 19.000 0.352 0.000 1.282 80 A HN 0.071 nan 8.150 nan 0.000 0.412 81 I N 0.863 121.573 120.570 0.233 0.000 2.498 81 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 81 I C -1.180 175.110 176.117 0.288 0.000 1.032 81 I CA -0.549 60.885 61.300 0.224 0.000 1.073 81 I CB 1.962 40.054 38.000 0.152 0.000 1.251 81 I HN 0.715 nan 8.210 nan 0.000 0.426 82 Y N 6.810 127.215 120.300 0.176 0.000 2.323 82 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 82 Y C -1.054 174.912 175.900 0.110 0.000 1.092 82 Y CA -0.774 57.411 58.100 0.141 0.000 1.150 82 Y CB 1.295 39.836 38.460 0.134 0.000 1.200 82 Y HN 0.454 nan 8.280 nan 0.000 0.472 83 L N 6.544 127.358 121.223 -0.682 0.000 2.295 83 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 83 L C -0.500 175.892 176.870 -0.797 0.000 1.018 83 L CA -0.368 54.171 54.840 -0.502 0.000 0.841 83 L CB 0.756 42.676 42.059 -0.232 0.000 1.218 83 L HN 0.718 nan 8.230 nan 0.000 0.424 84 S N 2.687 118.122 115.700 -0.440 0.000 2.513 84 S HA 0.340 4.810 4.470 -0.000 0.000 0.276 84 S C 1.247 175.922 174.600 0.125 0.000 1.254 84 S CA 0.059 58.225 58.200 -0.057 0.000 1.053 84 S CB 1.613 64.994 63.200 0.301 0.000 0.958 84 S HN 0.829 nan 8.310 nan 0.000 0.491 85 G N 3.647 112.593 108.800 0.242 0.000 2.403 85 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 85 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 85 G C 1.045 176.162 174.900 0.361 0.000 1.154 85 G CA 0.315 45.610 45.100 0.325 0.000 0.784 85 G HN 0.884 nan 8.290 nan 0.000 0.538 86 W N 1.337 122.758 121.300 0.202 0.000 2.317 86 W HA -0.183 4.477 4.660 -0.000 0.000 0.318 86 W C 2.896 179.464 176.519 0.081 0.000 1.227 86 W CA 1.924 59.353 57.345 0.140 0.000 1.269 86 W CB 0.040 29.571 29.460 0.118 0.000 1.155 86 W HN 0.259 nan 8.180 nan 0.000 0.484 87 Q N -0.559 119.570 119.800 0.548 0.000 2.119 87 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 87 Q C 2.077 178.160 176.000 0.137 0.000 0.972 87 Q CA 1.886 57.933 55.803 0.408 0.000 0.847 87 Q CB -0.602 28.356 28.738 0.366 0.000 0.903 87 Q HN 0.244 nan 8.270 nan 0.000 0.433 88 V N 1.196 121.128 119.914 0.031 0.000 2.287 88 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 88 V C 2.342 178.278 176.094 -0.264 0.000 1.053 88 V CA 1.921 64.102 62.300 -0.198 0.000 1.027 88 V CB -1.041 30.529 31.823 -0.422 0.000 0.646 88 V HN 0.407 nan 8.190 nan 0.000 0.447 89 A N -0.094 122.647 122.820 -0.131 0.000 1.908 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 89 A C 2.402 179.953 177.584 -0.055 0.000 1.181 89 A CA 2.385 54.460 52.037 0.064 0.000 0.627 89 A CB -0.782 18.276 19.000 0.096 0.000 0.818 89 A HN 0.595 nan 8.150 nan 0.000 0.445 90 A N -1.748 120.963 122.820 -0.182 0.000 1.872 90 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 90 A C 1.574 179.159 177.584 0.001 0.000 1.187 90 A CA 2.060 54.000 52.037 -0.161 0.000 0.614 90 A CB -0.126 18.775 19.000 -0.164 0.000 0.826 90 A HN 0.415 nan 8.150 nan 0.000 0.442 91 D N -3.674 116.747 120.400 0.036 0.000 2.682 91 D HA 0.392 5.032 4.640 -0.000 0.000 0.291 91 D C -0.269 176.038 176.300 0.011 0.000 1.585 91 D CA 0.687 54.714 54.000 0.045 0.000 0.845 91 D CB 0.589 41.463 40.800 0.124 0.000 1.323 91 D HN 0.300 nan 8.370 nan 0.000 0.438 92 A N 1.040 123.841 122.820 -0.031 0.000 3.368 92 A HA 0.394 4.714 4.320 -0.000 0.000 0.211 92 A C -0.493 177.017 177.584 -0.122 0.000 1.004 92 A CA -0.704 51.302 52.037 -0.051 0.000 1.059 92 A CB -0.637 18.352 19.000 -0.018 0.000 1.298 92 A HN 0.201 nan 8.150 nan 0.000 0.613 93 N N -1.679 116.949 118.700 -0.120 0.000 2.469 93 N HA 0.525 5.265 4.740 -0.000 0.000 0.286 93 N C 0.488 175.965 175.510 -0.055 0.000 1.275 93 N CA 0.028 52.986 53.050 -0.153 0.000 0.790 93 N CB 0.836 39.209 38.487 -0.189 0.000 1.446 93 N HN -0.031 nan 8.380 nan 0.000 0.501 94 T N -4.353 110.187 114.554 -0.024 0.000 3.129 94 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 94 T C 1.078 175.800 174.700 0.037 0.000 1.117 94 T CA 0.235 62.333 62.100 -0.002 0.000 1.034 94 T CB -0.338 68.524 68.868 -0.011 0.000 0.968 94 T HN 0.655 nan 8.240 nan 0.000 0.526 95 A N 0.919 123.789 122.820 0.084 0.000 2.308 95 A HA 0.585 4.905 4.320 -0.000 0.000 0.217 95 A C 1.171 178.767 177.584 0.021 0.000 1.216 95 A CA -0.115 51.980 52.037 0.096 0.000 0.864 95 A CB -0.368 18.775 19.000 0.237 0.000 0.902 95 A HN 0.384 nan 8.150 nan 0.000 0.499 96 S N -1.112 114.581 115.700 -0.011 0.000 3.550 96 S HA -0.060 4.410 4.470 -0.000 0.000 0.372 96 S C 0.198 174.737 174.600 -0.101 0.000 0.966 96 S CA 0.681 58.853 58.200 -0.047 0.000 1.229 96 S CB -1.879 61.301 63.200 -0.033 0.000 0.917 96 S HN 1.837 nan 8.310 nan 0.000 0.496 97 A N 0.409 123.122 122.820 -0.177 0.000 2.593 97 A HA 0.866 5.186 4.320 -0.000 0.000 0.290 97 A C -0.521 176.831 177.584 -0.387 0.000 1.126 97 A CA -0.756 51.077 52.037 -0.341 0.000 0.695 97 A CB 1.256 19.904 19.000 -0.585 0.000 1.290 97 A HN 0.507 nan 8.150 nan 0.000 0.414 98 M N 1.483 120.863 119.600 -0.366 0.000 2.113 98 M HA 0.625 5.105 4.480 -0.000 0.000 0.352 98 M C -2.003 174.111 176.300 -0.309 0.000 1.170 98 M CA -0.038 55.115 55.300 -0.244 0.000 1.053 98 M CB 0.332 32.862 32.600 -0.116 0.000 1.601 98 M HN 0.639 nan 8.290 nan 0.000 0.459 99 Y N 5.450 125.699 120.300 -0.086 0.000 2.536 99 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 99 Y C -2.208 173.562 175.900 -0.216 0.000 1.000 99 Y CA -2.395 55.650 58.100 -0.091 0.000 1.051 99 Y CB 1.251 39.705 38.460 -0.010 0.000 1.259 99 Y HN 0.557 nan 8.280 nan 0.000 0.468 100 P HA 0.038 nan 4.420 nan 0.000 0.275 100 P C -0.601 176.579 177.300 -0.200 0.000 1.266 100 P CA -0.223 62.772 63.100 -0.175 0.000 0.793 100 P CB 0.978 32.641 31.700 -0.063 0.000 1.074 101 D N 0.119 120.366 120.400 -0.255 0.000 2.558 101 D HA 0.072 4.712 4.640 -0.000 0.000 0.221 101 D C 0.029 176.283 176.300 -0.077 0.000 1.143 101 D CA 0.270 54.176 54.000 -0.157 0.000 1.010 101 D CB -0.544 40.229 40.800 -0.046 0.000 1.068 101 D HN 0.196 nan 8.370 nan 0.000 0.511 102 Q N 0.497 120.218 119.800 -0.132 0.000 2.063 102 Q HA 0.170 4.510 4.340 -0.000 0.000 0.245 102 Q C -0.178 175.659 176.000 -0.271 0.000 0.828 102 Q CA -0.345 55.358 55.803 -0.167 0.000 1.089 102 Q CB 0.662 29.321 28.738 -0.131 0.000 1.232 102 Q HN 0.168 nan 8.270 nan 0.000 0.445 103 S N 0.615 116.090 115.700 -0.375 0.000 3.682 103 S HA -0.173 4.297 4.470 -0.000 0.000 0.354 103 S C 0.701 175.026 174.600 -0.458 0.000 1.034 103 S CA 0.477 58.326 58.200 -0.586 0.000 1.084 103 S CB -1.283 61.509 63.200 -0.679 0.000 0.903 103 S HN 0.513 nan 8.310 nan 0.000 0.470 104 L N -0.727 120.204 121.223 -0.487 0.000 2.477 104 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 104 L C 1.148 177.712 176.870 -0.510 0.000 1.106 104 L CA 0.179 54.689 54.840 -0.549 0.000 0.851 104 L CB -0.130 41.401 42.059 -0.880 0.000 0.994 104 L HN 0.656 nan 8.230 nan 0.000 0.462 105 Y N -0.563 119.603 120.300 -0.224 0.000 2.300 105 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 105 Y C -2.482 173.454 175.900 0.059 0.000 1.270 105 Y CA -4.097 54.011 58.100 0.014 0.000 1.352 105 Y CB -1.228 37.323 38.460 0.153 0.000 1.286 105 Y HN -0.204 nan 8.280 nan 0.000 0.536 106 P HA 0.161 nan 4.420 nan 0.000 0.271 106 P C 0.081 177.335 177.300 -0.077 0.000 1.216 106 P CA 0.233 63.368 63.100 0.058 0.000 0.776 106 P CB 1.149 32.876 31.700 0.044 0.000 0.881 107 A N 3.281 125.853 122.820 -0.413 0.000 2.131 107 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 107 A C 1.564 178.796 177.584 -0.588 0.000 1.158 107 A CA 1.538 52.956 52.037 -1.031 0.000 0.665 107 A CB -1.110 17.355 19.000 -0.892 0.000 0.795 107 A HN 0.694 nan 8.150 nan 0.000 0.460 108 N N 0.139 118.658 118.700 -0.302 0.000 2.467 108 N HA 0.168 4.908 4.740 -0.000 0.000 0.184 108 N C 1.297 176.685 175.510 -0.202 0.000 1.106 108 N CA 1.048 53.952 53.050 -0.242 0.000 0.892 108 N CB -0.498 37.892 38.487 -0.161 0.000 0.969 108 N HN 0.288 nan 8.380 nan 0.000 0.454 109 A N 0.787 123.531 122.820 -0.127 0.000 1.898 109 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 109 A C 2.319 179.801 177.584 -0.171 0.000 1.181 109 A CA 1.591 53.542 52.037 -0.143 0.000 0.620 109 A CB -1.355 17.502 19.000 -0.238 0.000 0.819 109 A HN 0.404 nan 8.150 nan 0.000 0.442 110 G N -0.040 108.675 108.800 -0.142 0.000 2.404 110 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 110 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 110 G C -0.305 174.505 174.900 -0.149 0.000 1.174 110 G CA 1.209 46.278 45.100 -0.052 0.000 0.780 110 G HN 0.485 nan 8.290 nan 0.000 0.537 111 P HA -0.043 nan 4.420 nan 0.000 0.216 111 P C 1.819 179.026 177.300 -0.156 0.000 1.150 111 P CA 0.976 63.794 63.100 -0.470 0.000 0.837 111 P CB 0.090 31.427 31.700 -0.604 0.000 0.786 112 E N -0.623 119.489 120.200 -0.146 0.000 2.085 112 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 112 E C 1.921 178.499 176.600 -0.036 0.000 0.994 112 E CA 0.976 57.329 56.400 -0.079 0.000 0.801 112 E CB -1.017 28.634 29.700 -0.082 0.000 0.743 112 E HN 0.169 nan 8.360 nan 0.000 0.453 113 L N 0.914 122.117 121.223 -0.033 0.000 2.083 113 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 113 L C 2.192 179.088 176.870 0.042 0.000 1.083 113 L CA 1.906 56.747 54.840 0.002 0.000 0.752 113 L CB -0.754 41.302 42.059 -0.004 0.000 0.899 113 L HN 0.031 nan 8.230 nan 0.000 0.433 114 A N -0.407 122.464 122.820 0.085 0.000 1.883 114 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 114 A C 2.441 180.077 177.584 0.087 0.000 1.186 114 A CA 2.082 54.192 52.037 0.122 0.000 0.624 114 A CB -0.649 18.497 19.000 0.243 0.000 0.822 114 A HN 0.511 nan 8.150 nan 0.000 0.444 115 K N -0.379 120.057 120.400 0.060 0.000 2.032 115 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 115 K C 2.251 178.879 176.600 0.047 0.000 1.048 115 K CA 1.623 57.941 56.287 0.051 0.000 0.927 115 K CB -0.209 32.307 32.500 0.025 0.000 0.712 115 K HN 0.447 nan 8.250 nan 0.000 0.441 116 R N 0.285 120.804 120.500 0.031 0.000 2.091 116 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 116 R C 2.401 178.720 176.300 0.031 0.000 1.136 116 R CA 1.876 57.991 56.100 0.024 0.000 0.959 116 R CB -0.444 29.863 30.300 0.013 0.000 0.856 116 R HN 0.279 nan 8.270 nan 0.000 0.437 117 I N 1.064 121.661 120.570 0.044 0.000 2.142 117 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 117 I C 1.959 178.112 176.117 0.059 0.000 1.078 117 I CA 1.141 62.471 61.300 0.050 0.000 1.343 117 I CB -0.374 37.664 38.000 0.064 0.000 1.046 117 I HN 0.171 nan 8.210 nan 0.000 0.405 118 N N 0.790 119.545 118.700 0.093 0.000 2.205 118 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 118 N C 1.893 177.477 175.510 0.122 0.000 1.015 118 N CA 1.141 54.279 53.050 0.148 0.000 0.862 118 N CB -0.207 38.393 38.487 0.188 0.000 0.986 118 N HN 0.351 nan 8.380 nan 0.000 0.429 119 R N -0.137 120.407 120.500 0.074 0.000 2.090 119 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 119 R C 1.856 178.148 176.300 -0.014 0.000 1.110 119 R CA 1.056 57.184 56.100 0.046 0.000 0.973 119 R CB -0.466 29.857 30.300 0.038 0.000 0.869 119 R HN 0.216 nan 8.270 nan 0.000 0.440 120 T N 1.996 116.530 114.554 -0.032 0.000 2.737 120 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 120 T C 1.986 176.575 174.700 -0.186 0.000 1.038 120 T CA 0.910 62.956 62.100 -0.089 0.000 1.144 120 T CB -0.138 68.694 68.868 -0.061 0.000 0.866 120 T HN 0.119 nan 8.240 nan 0.000 0.434 121 L N 1.071 122.195 121.223 -0.165 0.000 2.079 121 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 121 L C 2.925 179.489 176.870 -0.510 0.000 1.081 121 L CA 1.470 56.125 54.840 -0.307 0.000 0.752 121 L CB -0.649 41.275 42.059 -0.226 0.000 0.896 121 L HN 0.366 nan 8.230 nan 0.000 0.433 122 Q N 0.468 120.099 119.800 -0.281 0.000 2.084 122 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 122 Q C 2.312 178.168 176.000 -0.240 0.000 0.978 122 Q CA 1.704 57.447 55.803 -0.101 0.000 0.844 122 Q CB 0.023 28.855 28.738 0.157 0.000 0.898 122 Q HN 0.228 nan 8.270 nan 0.000 0.426 123 R N 0.345 120.681 120.500 -0.274 0.000 2.075 123 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 123 R C 2.130 178.130 176.300 -0.500 0.000 1.126 123 R CA 1.656 57.544 56.100 -0.354 0.000 0.963 123 R CB -0.821 29.348 30.300 -0.219 0.000 0.858 123 R HN 0.385 nan 8.270 nan 0.000 0.435 124 A N 0.375 122.807 122.820 -0.645 0.000 1.892 124 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 124 A C 1.998 178.940 177.584 -1.070 0.000 1.188 124 A CA 2.224 53.635 52.037 -1.044 0.000 0.631 124 A CB -1.072 16.846 19.000 -1.804 0.000 0.822 124 A HN 0.591 nan 8.150 nan 0.000 0.447 125 D N -1.258 118.586 120.400 -0.927 0.000 2.117 125 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 125 D C 2.114 178.280 176.300 -0.223 0.000 0.987 125 D CA 1.638 55.404 54.000 -0.390 0.000 0.829 125 D CB -0.156 40.589 40.800 -0.092 0.000 0.961 125 D HN 0.615 nan 8.370 nan 0.000 0.460 126 Q N -0.239 119.358 119.800 -0.338 0.000 2.061 126 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 126 Q C 2.417 178.207 176.000 -0.351 0.000 0.984 126 Q CA 1.289 56.838 55.803 -0.423 0.000 0.846 126 Q CB -0.092 28.109 28.738 -0.895 0.000 0.902 126 Q HN 0.455 nan 8.270 nan 0.000 0.421 127 I N 0.724 121.067 120.570 -0.379 0.000 2.127 127 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 127 I C 2.159 178.246 176.117 -0.050 0.000 1.075 127 I CA 1.433 62.633 61.300 -0.166 0.000 1.334 127 I CB -0.237 37.648 38.000 -0.192 0.000 1.040 127 I HN 0.249 nan 8.210 nan 0.000 0.405 128 E N -0.055 120.111 120.200 -0.056 0.000 2.106 128 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 128 E C 2.143 178.781 176.600 0.064 0.000 0.984 128 E CA 1.669 58.100 56.400 0.053 0.000 0.806 128 E CB -0.101 29.706 29.700 0.179 0.000 0.750 128 E HN 0.484 nan 8.360 nan 0.000 0.458 129 T N 0.860 115.443 114.554 0.049 0.000 2.821 129 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 129 T C 1.965 176.705 174.700 0.066 0.000 1.046 129 T CA 1.144 63.282 62.100 0.064 0.000 1.139 129 T CB -0.112 68.794 68.868 0.062 0.000 0.871 129 T HN 0.216 nan 8.240 nan 0.000 0.454 130 A N 1.354 124.223 122.820 0.081 0.000 2.015 130 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 130 A C 2.135 179.755 177.584 0.059 0.000 1.163 130 A CA 1.203 53.295 52.037 0.093 0.000 0.646 130 A CB -0.389 18.715 19.000 0.173 0.000 0.806 130 A HN 0.530 nan 8.150 nan 0.000 0.448 131 E N -1.616 118.618 120.200 0.056 0.000 2.208 131 E HA 0.120 4.470 4.350 -0.000 0.000 0.193 131 E C 1.365 177.989 176.600 0.040 0.000 0.988 131 E CA 0.474 56.900 56.400 0.044 0.000 0.828 131 E CB -0.153 29.573 29.700 0.043 0.000 0.763 131 E HN 0.747 nan 8.360 nan 0.000 0.478 132 G N 1.192 110.019 108.800 0.045 0.000 2.176 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 132 G C 0.741 175.664 174.900 0.038 0.000 0.979 132 G CA 0.473 45.597 45.100 0.039 0.000 0.641 132 G HN 0.144 nan 8.290 nan 0.000 0.530 133 K N 0.896 121.321 120.400 0.042 0.000 2.410 133 K HA 0.445 4.765 4.320 -0.000 0.000 0.200 133 K C 1.320 177.945 176.600 0.042 0.000 1.023 133 K CA 0.476 56.786 56.287 0.038 0.000 1.149 133 K CB 0.547 33.069 32.500 0.037 0.000 0.859 133 K HN 1.626 nan 8.250 nan 0.000 0.514 134 G N 1.557 110.388 108.800 0.050 0.000 2.795 134 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.664 134 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.664 134 G C -0.523 174.422 174.900 0.075 0.000 1.381 134 G CA -0.914 44.219 45.100 0.055 0.000 0.853 134 G HN 0.118 nan 8.290 nan 0.000 0.545 135 L N 0.081 121.348 121.223 0.074 0.000 2.421 135 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 135 L C 1.863 178.745 176.870 0.021 0.000 1.122 135 L CA -0.017 54.879 54.840 0.093 0.000 0.804 135 L CB 1.590 43.686 42.059 0.061 0.000 1.150 135 L HN 0.971 nan 8.230 nan 0.000 0.457 136 S N -0.460 115.242 115.700 0.003 0.000 2.556 136 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 136 S C 0.054 174.533 174.600 -0.202 0.000 0.970 136 S CA -0.381 57.786 58.200 -0.054 0.000 0.912 136 S CB -0.246 62.968 63.200 0.024 0.000 0.790 136 S HN 0.431 nan 8.310 nan 0.000 0.504 137 V N -2.126 117.576 119.914 -0.355 0.000 3.040 137 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 137 V C 0.103 176.016 176.094 -0.302 0.000 1.115 137 V CA -0.932 61.100 62.300 -0.446 0.000 0.998 137 V CB 1.318 32.608 31.823 -0.889 0.000 1.042 137 V HN -0.065 nan 8.190 nan 0.000 0.433 138 D N 0.806 121.077 120.400 -0.214 0.000 2.133 138 D HA 0.010 4.650 4.640 -0.000 0.000 0.195 138 D C 0.910 177.148 176.300 -0.104 0.000 0.997 138 D CA 2.509 56.437 54.000 -0.119 0.000 0.840 138 D CB 0.151 40.904 40.800 -0.079 0.000 0.947 138 D HN 0.891 nan 8.370 nan 0.000 0.452 139 T N -2.649 111.809 114.554 -0.160 0.000 2.886 139 T HA 0.219 4.569 4.350 -0.000 0.000 0.330 139 T C -0.842 173.734 174.700 -0.207 0.000 1.488 139 T CA -0.707 61.344 62.100 -0.081 0.000 1.054 139 T CB 0.069 68.986 68.868 0.083 0.000 1.348 139 T HN 0.007 nan 8.240 nan 0.000 0.489 140 W N 1.696 122.947 121.300 -0.082 0.000 2.518 140 W HA 0.284 4.944 4.660 -0.000 0.000 0.273 140 W C 0.540 176.858 176.519 -0.336 0.000 1.247 140 W CA -0.359 56.824 57.345 -0.270 0.000 1.288 140 W CB 0.125 29.306 29.460 -0.465 0.000 1.107 140 W HN 0.526 nan 8.180 nan 0.000 0.586 141 F N 1.330 121.404 119.950 0.206 0.000 2.640 141 F HA 0.371 4.898 4.527 -0.000 0.000 0.354 141 F C 0.956 176.817 175.800 0.102 0.000 1.213 141 F CA -1.020 57.066 58.000 0.144 0.000 1.314 141 F CB -1.100 37.969 39.000 0.114 0.000 1.679 141 F HN -0.284 nan 8.300 nan 0.000 0.622 142 A N 2.252 125.180 122.820 0.179 0.000 2.462 142 A HA 0.400 4.720 4.320 -0.000 0.000 0.243 142 A C -2.207 175.472 177.584 0.159 0.000 1.076 142 A CA -1.306 50.816 52.037 0.140 0.000 0.773 142 A CB -0.253 18.808 19.000 0.103 0.000 1.010 142 A HN 0.210 nan 8.150 nan 0.000 0.493 143 P HA 0.221 nan 4.420 nan 0.000 0.268 143 P C -0.757 176.601 177.300 0.097 0.000 1.204 143 P CA 0.388 63.555 63.100 0.112 0.000 0.768 143 P CB 0.334 32.088 31.700 0.090 0.000 0.842 144 I N 2.857 123.467 120.570 0.066 0.000 2.321 144 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 144 I C -0.128 175.958 176.117 -0.050 0.000 0.998 144 I CA -0.789 60.532 61.300 0.034 0.000 1.227 144 I CB 1.397 39.415 38.000 0.029 0.000 1.368 144 I HN -0.024 nan 8.210 nan 0.000 0.466 145 V N 6.422 126.305 119.914 -0.053 0.000 2.350 145 V HA 0.656 4.776 4.120 -0.000 0.000 0.276 145 V C 0.323 176.330 176.094 -0.145 0.000 1.028 145 V CA -0.346 61.872 62.300 -0.136 0.000 0.860 145 V CB 1.190 32.842 31.823 -0.285 0.000 0.990 145 V HN 0.829 nan 8.190 nan 0.000 0.453 146 A N 3.498 126.115 122.820 -0.338 0.000 2.355 146 A HA 0.674 4.994 4.320 -0.000 0.000 0.324 146 A C -0.666 176.507 177.584 -0.684 0.000 1.117 146 A CA -0.614 51.069 52.037 -0.590 0.000 0.785 146 A CB 1.321 19.658 19.000 -1.106 0.000 1.254 146 A HN 0.695 nan 8.150 nan 0.000 0.453 147 D N 2.052 122.110 120.400 -0.570 0.000 2.339 147 D HA 0.459 5.099 4.640 -0.000 0.000 0.241 147 D C 0.793 176.908 176.300 -0.307 0.000 1.183 147 D CA 0.498 54.069 54.000 -0.716 0.000 0.859 147 D CB 1.335 42.060 40.800 -0.126 0.000 1.067 147 D HN 0.485 nan 8.370 nan 0.000 0.484 148 A N 4.137 126.659 122.820 -0.498 0.000 2.275 148 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 148 A C 1.040 178.565 177.584 -0.098 0.000 1.201 148 A CA 0.304 52.207 52.037 -0.224 0.000 0.843 148 A CB -0.287 18.177 19.000 -0.893 0.000 0.873 148 A HN 0.795 nan 8.150 nan 0.000 0.492 149 E N -1.757 118.375 120.200 -0.113 0.000 3.304 149 E HA -0.348 4.002 4.350 -0.000 0.000 0.365 149 E C 0.997 177.561 176.600 -0.061 0.000 1.512 149 E CA 0.954 57.305 56.400 -0.082 0.000 1.642 149 E CB -1.398 28.163 29.700 -0.232 0.000 1.738 149 E HN 0.802 nan 8.360 nan 0.000 0.483 150 A N 0.940 123.663 122.820 -0.161 0.000 2.370 150 A HA 0.478 4.798 4.320 -0.000 0.000 0.238 150 A C 1.427 179.055 177.584 0.073 0.000 1.289 150 A CA 1.345 53.354 52.037 -0.047 0.000 0.885 150 A CB -0.174 18.741 19.000 -0.142 0.000 0.961 150 A HN 1.207 nan 8.150 nan 0.000 0.499 151 G N -1.743 107.162 108.800 0.175 0.000 2.168 151 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 151 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 151 G C 0.425 175.539 174.900 0.357 0.000 0.977 151 G CA 0.055 45.392 45.100 0.396 0.000 0.659 151 G HN 0.998 nan 8.290 nan 0.000 0.533 152 F N -1.646 118.328 119.950 0.040 0.000 3.093 152 F HA -0.008 4.519 4.527 -0.000 0.000 0.287 152 F C 1.748 177.549 175.800 0.002 0.000 0.882 152 F CA 2.286 60.278 58.000 -0.014 0.000 1.063 152 F CB -1.310 37.671 39.000 -0.032 0.000 1.097 152 F HN 1.774 nan 8.300 nan 0.000 0.604 153 G N -1.327 107.532 108.800 0.097 0.000 2.217 153 G HA2 0.427 4.387 3.960 -0.000 0.000 0.126 153 G HA3 0.427 4.387 3.960 -0.000 0.000 0.126 153 G C 0.281 175.218 174.900 0.061 0.000 1.293 153 G CA -0.119 45.023 45.100 0.070 0.000 1.219 153 G HN 0.834 nan 8.290 nan 0.000 0.477 154 G N 0.082 108.914 108.800 0.054 0.000 2.510 154 G HA2 0.569 4.529 3.960 -0.000 0.000 0.280 154 G HA3 0.569 4.529 3.960 -0.000 0.000 0.280 154 G C -1.018 173.902 174.900 0.034 0.000 1.386 154 G CA 0.169 45.289 45.100 0.033 0.000 1.047 154 G HN 0.474 nan 8.290 nan 0.000 0.527 155 P HA -0.036 nan 4.420 nan 0.000 0.217 155 P C 2.110 179.425 177.300 0.024 0.000 1.150 155 P CA 0.777 63.863 63.100 -0.023 0.000 0.832 155 P CB 0.105 31.767 31.700 -0.065 0.000 0.787 156 L N -0.442 120.792 121.223 0.018 0.000 2.083 156 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 156 L C 1.989 178.951 176.870 0.154 0.000 1.083 156 L CA 1.496 56.371 54.840 0.058 0.000 0.752 156 L CB -0.921 41.142 42.059 0.007 0.000 0.899 156 L HN 0.029 nan 8.230 nan 0.000 0.433 157 D N 0.230 120.703 120.400 0.121 0.000 2.144 157 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 157 D C 2.193 178.612 176.300 0.199 0.000 0.978 157 D CA 1.439 55.528 54.000 0.148 0.000 0.833 157 D CB 0.178 41.069 40.800 0.151 0.000 0.961 157 D HN 0.332 nan 8.370 nan 0.000 0.470 158 A N 1.029 123.965 122.820 0.194 0.000 1.877 158 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 158 A C 2.054 179.761 177.584 0.205 0.000 1.186 158 A CA 0.915 53.090 52.037 0.230 0.000 0.620 158 A CB -1.027 17.971 19.000 -0.004 0.000 0.822 158 A HN 0.234 nan 8.150 nan 0.000 0.443 159 F N 0.868 120.817 119.950 -0.001 0.000 2.126 159 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 159 F C 2.259 178.067 175.800 0.014 0.000 1.096 159 F CA 2.253 60.241 58.000 -0.020 0.000 1.255 159 F CB -0.009 38.961 39.000 -0.050 0.000 0.997 159 F HN 0.210 nan 8.300 nan 0.000 0.479 160 E N 0.405 120.654 120.200 0.080 0.000 2.072 160 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 160 E C 2.434 178.986 176.600 -0.080 0.000 0.982 160 E CA 1.314 57.685 56.400 -0.047 0.000 0.803 160 E CB -0.698 29.027 29.700 0.042 0.000 0.755 160 E HN 0.598 nan 8.360 nan 0.000 0.453 161 I N 0.392 120.974 120.570 0.019 0.000 2.252 161 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 161 I C 2.371 178.527 176.117 0.065 0.000 1.102 161 I CA 0.876 62.174 61.300 -0.003 0.000 1.385 161 I CB 0.038 38.086 38.000 0.080 0.000 1.064 161 I HN 0.071 nan 8.210 nan 0.000 0.414 162 M N 1.199 120.900 119.600 0.168 0.000 2.082 162 M HA -0.289 4.191 4.480 -0.000 0.000 0.258 162 M C 2.082 178.370 176.300 -0.019 0.000 1.069 162 M CA 2.021 57.423 55.300 0.170 0.000 1.102 162 M CB -0.476 32.204 32.600 0.133 0.000 1.336 162 M HN 0.005 nan 8.290 nan 0.000 0.404 163 K N -0.595 119.685 120.400 -0.200 0.000 2.063 163 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 163 K C 1.972 178.445 176.600 -0.212 0.000 1.048 163 K CA 1.521 57.637 56.287 -0.285 0.000 0.928 163 K CB -0.466 31.789 32.500 -0.410 0.000 0.713 163 K HN 0.493 nan 8.250 nan 0.000 0.442 164 A N 0.328 123.041 122.820 -0.179 0.000 1.933 164 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 164 A C 1.922 179.416 177.584 -0.150 0.000 1.175 164 A CA 1.217 53.140 52.037 -0.189 0.000 0.628 164 A CB -0.799 18.050 19.000 -0.251 0.000 0.814 164 A HN 0.345 nan 8.150 nan 0.000 0.444 165 Y N -0.378 119.860 120.300 -0.103 0.000 2.224 165 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 165 Y C 2.234 178.081 175.900 -0.087 0.000 1.146 165 Y CA 1.136 59.186 58.100 -0.083 0.000 1.182 165 Y CB -0.159 38.258 38.460 -0.072 0.000 0.983 165 Y HN 0.238 nan 8.280 nan 0.000 0.524 166 I N -0.135 120.447 120.570 0.020 0.000 2.252 166 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 166 I C 2.033 178.077 176.117 -0.122 0.000 1.102 166 I CA 1.359 62.608 61.300 -0.084 0.000 1.385 166 I CB -0.319 37.550 38.000 -0.218 0.000 1.064 166 I HN 0.257 nan 8.210 nan 0.000 0.414 167 E N 0.928 121.018 120.200 -0.183 0.000 2.118 167 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 167 E C 2.155 178.776 176.600 0.035 0.000 0.992 167 E CA 1.302 57.662 56.400 -0.067 0.000 0.804 167 E CB -0.164 29.494 29.700 -0.069 0.000 0.741 167 E HN 0.512 nan 8.360 nan 0.000 0.458 168 A N 0.196 123.033 122.820 0.029 0.000 2.167 168 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 168 A C 1.688 179.329 177.584 0.095 0.000 1.151 168 A CA 0.924 52.998 52.037 0.062 0.000 0.735 168 A CB -0.151 18.889 19.000 0.066 0.000 0.802 168 A HN 0.339 nan 8.150 nan 0.000 0.467 169 G N -2.013 106.843 108.800 0.092 0.000 2.130 169 G HA2 0.158 4.118 3.960 -0.000 0.000 0.216 169 G HA3 0.158 4.118 3.960 -0.000 0.000 0.216 169 G C 0.317 175.271 174.900 0.089 0.000 0.999 169 G CA 0.210 45.367 45.100 0.096 0.000 0.686 169 G HN 1.485 nan 8.290 nan 0.000 0.515 170 A N -0.343 122.526 122.820 0.081 0.000 2.386 170 A HA 0.838 5.158 4.320 -0.000 0.000 0.248 170 A C 1.474 179.062 177.584 0.007 0.000 1.082 170 A CA 0.896 52.945 52.037 0.020 0.000 0.789 170 A CB 0.836 19.793 19.000 -0.070 0.000 1.025 170 A HN 1.742 nan 8.150 nan 0.000 0.490 171 A N 1.247 124.060 122.820 -0.012 0.000 2.115 171 A HA 0.550 4.870 4.320 -0.000 0.000 0.211 171 A C 1.006 178.579 177.584 -0.018 0.000 1.169 171 A CA 1.005 53.045 52.037 0.005 0.000 0.787 171 A CB -0.084 18.931 19.000 0.024 0.000 0.858 171 A HN 1.961 nan 8.150 nan 0.000 0.474 172 G N -1.413 107.343 108.800 -0.073 0.000 2.732 172 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 172 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 172 G C -1.727 173.087 174.900 -0.144 0.000 1.448 172 G CA -0.262 44.795 45.100 -0.071 0.000 0.911 172 G HN 0.451 nan 8.290 nan 0.000 0.528 173 V N 1.384 121.254 119.914 -0.073 0.000 2.760 173 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 173 V C -0.691 175.396 176.094 -0.012 0.000 1.077 173 V CA -1.042 61.141 62.300 -0.195 0.000 0.910 173 V CB 1.902 33.631 31.823 -0.157 0.000 1.008 173 V HN 1.194 nan 8.190 nan 0.000 0.424 174 H N 1.707 120.691 119.070 -0.145 0.000 2.524 174 H HA 0.844 5.400 4.556 -0.000 0.000 0.353 174 H C -1.779 173.421 175.328 -0.212 0.000 1.136 174 H CA -1.124 54.953 56.048 0.048 0.000 1.193 174 H CB 1.535 31.493 29.762 0.327 0.000 1.558 174 H HN 0.380 nan 8.280 nan 0.000 0.515 175 F N 0.858 120.995 119.950 0.312 0.000 2.551 175 F HA 0.319 4.846 4.527 -0.000 0.000 0.316 175 F C -0.151 175.825 175.800 0.294 0.000 1.089 175 F CA -0.897 57.247 58.000 0.241 0.000 0.915 175 F CB 2.325 41.414 39.000 0.149 0.000 1.186 175 F HN 0.796 nan 8.300 nan 0.000 0.456 176 E N 0.555 120.951 120.200 0.327 0.000 2.277 176 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 176 E C -1.267 175.140 176.600 -0.321 0.000 0.901 176 E CA -0.857 55.508 56.400 -0.059 0.000 0.782 176 E CB 2.019 31.630 29.700 -0.148 0.000 1.228 176 E HN 0.587 nan 8.360 nan 0.000 0.424 177 D N 2.005 121.981 120.400 -0.706 0.000 2.870 177 D HA 0.043 4.683 4.640 -0.000 0.000 0.241 177 D C -0.292 175.855 176.300 -0.255 0.000 1.234 177 D CA -0.093 53.513 54.000 -0.656 0.000 0.844 177 D CB 0.002 40.445 40.800 -0.595 0.000 1.051 177 D HN 0.321 nan 8.370 nan 0.000 0.469 178 Q N -0.330 119.358 119.800 -0.187 0.000 2.241 178 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 178 Q C -0.687 175.246 176.000 -0.111 0.000 1.014 178 Q CA -1.387 54.325 55.803 -0.151 0.000 0.885 178 Q CB 2.154 30.797 28.738 -0.159 0.000 1.311 178 Q HN 0.225 nan 8.270 nan 0.000 0.461 179 L N 1.270 122.419 121.223 -0.123 0.000 2.315 179 L HA 0.227 4.567 4.340 -0.000 0.000 0.283 179 L C 0.665 177.470 176.870 -0.108 0.000 1.089 179 L CA 0.561 55.346 54.840 -0.093 0.000 0.833 179 L CB 0.586 42.584 42.059 -0.101 0.000 1.170 179 L HN 0.850 nan 8.230 nan 0.000 0.442 180 A N 3.066 125.827 122.820 -0.098 0.000 1.940 180 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 180 A C 2.139 179.631 177.584 -0.153 0.000 1.176 180 A CA 1.914 53.856 52.037 -0.159 0.000 0.631 180 A CB -0.814 18.099 19.000 -0.145 0.000 0.814 180 A HN 0.968 nan 8.150 nan 0.000 0.446 181 S N -0.940 114.709 115.700 -0.085 0.000 2.481 181 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 181 S C 0.729 175.292 174.600 -0.063 0.000 0.996 181 S CA 1.132 59.296 58.200 -0.060 0.000 0.942 181 S CB -0.007 63.188 63.200 -0.008 0.000 0.768 181 S HN 0.515 nan 8.310 nan 0.000 0.520 182 E N 0.751 120.902 120.200 -0.082 0.000 3.105 182 E HA 0.247 4.597 4.350 -0.000 0.000 0.198 182 E C -0.420 176.105 176.600 -0.124 0.000 0.976 182 E CA -0.281 56.067 56.400 -0.087 0.000 1.219 182 E CB 0.363 30.017 29.700 -0.077 0.000 1.081 182 E HN 0.371 nan 8.360 nan 0.000 0.464 183 K N 2.254 122.563 120.400 -0.151 0.000 2.469 183 K HA -0.006 4.314 4.320 -0.000 0.000 0.274 183 K C -0.122 176.401 176.600 -0.129 0.000 0.983 183 K CA 0.595 56.785 56.287 -0.163 0.000 0.974 183 K CB 0.520 32.884 32.500 -0.227 0.000 0.913 183 K HN -0.143 nan 8.250 nan 0.000 0.493 184 K N 2.157 122.494 120.400 -0.105 0.000 2.477 184 K HA 0.134 4.454 4.320 -0.000 0.000 0.255 184 K C -0.666 175.919 176.600 -0.024 0.000 0.952 184 K CA -0.711 55.541 56.287 -0.058 0.000 0.826 184 K CB 1.404 33.874 32.500 -0.051 0.000 1.331 184 K HN 0.796 nan 8.250 nan 0.000 0.437 185 C N 1.567 120.901 119.300 0.057 0.000 2.502 185 C HA 0.022 4.482 4.460 -0.000 0.000 0.404 185 C C 2.177 177.159 174.990 -0.014 0.000 1.409 185 C CA 1.021 60.112 59.018 0.121 0.000 1.648 185 C CB -0.980 26.928 27.740 0.282 0.000 2.571 185 C HN 0.957 nan 8.230 nan 0.000 0.601 186 G N 2.638 111.356 108.800 -0.135 0.000 2.479 186 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 186 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 186 G C 0.937 175.607 174.900 -0.383 0.000 1.115 186 G CA 1.024 45.921 45.100 -0.339 0.000 0.757 186 G HN 0.991 nan 8.290 nan 0.000 0.560 187 H N -0.994 118.088 119.070 0.019 0.000 2.505 187 H HA 0.458 5.014 4.556 -0.000 0.000 0.289 187 H C 0.391 175.741 175.328 0.037 0.000 1.052 187 H CA -0.600 55.463 56.048 0.025 0.000 1.156 187 H CB 0.352 30.113 29.762 -0.003 0.000 1.507 187 H HN 0.168 nan 8.280 nan 0.000 0.548 188 L N -0.304 120.973 121.223 0.089 0.000 2.332 188 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 188 L C 1.145 178.027 176.870 0.020 0.000 1.016 188 L CA -1.129 53.751 54.840 0.066 0.000 0.809 188 L CB 1.359 43.456 42.059 0.064 0.000 1.280 188 L HN 0.207 nan 8.230 nan 0.000 0.447 189 G N -1.188 107.621 108.800 0.016 0.000 2.588 189 G HA2 0.426 4.386 3.960 -0.000 0.000 0.281 189 G HA3 0.426 4.386 3.960 -0.000 0.000 0.281 189 G C 0.650 175.537 174.900 -0.022 0.000 1.236 189 G CA 0.037 45.134 45.100 -0.005 0.000 0.969 189 G HN 1.024 nan 8.290 nan 0.000 0.504 190 G N -1.216 107.564 108.800 -0.033 0.000 2.198 190 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 190 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 190 G C 0.373 175.216 174.900 -0.096 0.000 1.025 190 G CA 0.627 45.697 45.100 -0.050 0.000 0.769 190 G HN 0.690 nan 8.290 nan 0.000 0.507 191 K N -0.348 119.987 120.400 -0.108 0.000 2.298 191 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 191 K C 0.139 176.619 176.600 -0.199 0.000 1.032 191 K CA -0.367 55.833 56.287 -0.146 0.000 0.958 191 K CB 1.910 34.328 32.500 -0.136 0.000 0.978 191 K HN 0.060 nan 8.250 nan 0.000 0.472 192 V N 5.065 124.824 119.914 -0.259 0.000 2.409 192 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 192 V C 0.018 175.968 176.094 -0.241 0.000 1.020 192 V CA -0.892 61.198 62.300 -0.350 0.000 0.848 192 V CB 1.181 32.621 31.823 -0.637 0.000 0.990 192 V HN 0.597 nan 8.190 nan 0.000 0.430 193 L N 5.332 126.446 121.223 -0.182 0.000 2.421 193 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 193 L C 0.181 177.000 176.870 -0.085 0.000 1.122 193 L CA -0.457 54.306 54.840 -0.128 0.000 0.804 193 L CB 1.071 43.069 42.059 -0.102 0.000 1.150 193 L HN 0.619 nan 8.230 nan 0.000 0.457 194 I N -1.585 118.954 120.570 -0.053 0.000 2.924 194 I HA 0.567 4.737 4.170 -0.000 0.000 0.316 194 I C -2.461 173.674 176.117 0.029 0.000 1.014 194 I CA -2.698 58.601 61.300 -0.002 0.000 1.106 194 I CB 0.907 38.915 38.000 0.014 0.000 1.311 194 I HN 0.251 nan 8.210 nan 0.000 0.502 195 P HA 0.088 nan 4.420 nan 0.000 0.269 195 P C 0.454 177.822 177.300 0.113 0.000 1.209 195 P CA 0.039 63.175 63.100 0.059 0.000 0.776 195 P CB 0.608 32.334 31.700 0.043 0.000 0.876 196 T N 1.912 116.550 114.554 0.140 0.000 2.624 196 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 196 T C 1.752 176.588 174.700 0.227 0.000 1.041 196 T CA 2.301 64.553 62.100 0.253 0.000 1.159 196 T CB -0.775 68.195 68.868 0.170 0.000 0.863 196 T HN 0.485 nan 8.240 nan 0.000 0.434 197 A N 1.322 124.210 122.820 0.114 0.000 1.908 197 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 197 A C 2.648 180.238 177.584 0.010 0.000 1.181 197 A CA 2.060 54.123 52.037 0.044 0.000 0.627 197 A CB -1.129 17.884 19.000 0.022 0.000 0.818 197 A HN 0.547 nan 8.150 nan 0.000 0.445 198 A N -1.598 121.244 122.820 0.036 0.000 1.902 198 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 198 A C 2.124 179.715 177.584 0.010 0.000 1.181 198 A CA 1.678 53.724 52.037 0.016 0.000 0.623 198 A CB -0.939 18.081 19.000 0.033 0.000 0.818 198 A HN 0.769 nan 8.150 nan 0.000 0.443 199 H N -0.445 118.580 119.070 -0.074 0.000 2.389 199 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 199 H C 1.961 177.132 175.328 -0.261 0.000 1.081 199 H CA 1.496 57.431 56.048 -0.189 0.000 1.345 199 H CB -0.023 29.553 29.762 -0.310 0.000 1.393 199 H HN 0.469 nan 8.280 nan 0.000 0.520 200 I N 0.546 120.988 120.570 -0.213 0.000 2.264 200 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 200 I C 2.626 178.509 176.117 -0.389 0.000 1.111 200 I CA 1.122 62.209 61.300 -0.354 0.000 1.382 200 I CB -0.208 37.582 38.000 -0.350 0.000 1.060 200 I HN 0.246 nan 8.210 nan 0.000 0.418 201 R N 0.498 120.837 120.500 -0.267 0.000 2.092 201 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 201 R C 2.096 178.253 176.300 -0.238 0.000 1.119 201 R CA 1.317 57.288 56.100 -0.216 0.000 0.970 201 R CB -0.399 29.820 30.300 -0.136 0.000 0.864 201 R HN 0.393 nan 8.270 nan 0.000 0.440 202 N N 0.944 119.471 118.700 -0.288 0.000 2.104 202 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 202 N C 1.852 177.041 175.510 -0.535 0.000 1.024 202 N CA 1.162 53.993 53.050 -0.364 0.000 0.853 202 N CB -0.230 38.049 38.487 -0.346 0.000 1.008 202 N HN 0.193 nan 8.380 nan 0.000 0.424 203 L N 0.743 121.630 121.223 -0.560 0.000 2.027 203 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 203 L C 1.898 178.622 176.870 -0.243 0.000 1.074 203 L CA 0.909 55.479 54.840 -0.451 0.000 0.745 203 L CB -0.403 41.446 42.059 -0.350 0.000 0.898 203 L HN 0.169 nan 8.230 nan 0.000 0.433 204 N N 0.154 118.741 118.700 -0.189 0.000 2.244 204 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 204 N C 1.852 177.341 175.510 -0.034 0.000 1.016 204 N CA 1.408 54.426 53.050 -0.054 0.000 0.866 204 N CB -0.081 38.368 38.487 -0.064 0.000 0.980 204 N HN 0.310 nan 8.380 nan 0.000 0.430 205 A N 1.133 123.891 122.820 -0.104 0.000 1.902 205 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 205 A C 2.398 180.000 177.584 0.032 0.000 1.181 205 A CA 1.852 53.875 52.037 -0.024 0.000 0.623 205 A CB -0.731 18.240 19.000 -0.048 0.000 0.818 205 A HN 0.311 nan 8.150 nan 0.000 0.443 206 A N -0.262 122.460 122.820 -0.162 0.000 1.877 206 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 206 A C 2.196 179.768 177.584 -0.021 0.000 1.186 206 A CA 2.147 54.099 52.037 -0.142 0.000 0.620 206 A CB -0.442 18.339 19.000 -0.365 0.000 0.822 206 A HN 0.466 nan 8.150 nan 0.000 0.443 207 R N -0.517 119.978 120.500 -0.008 0.000 2.081 207 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 207 R C 1.892 178.223 176.300 0.052 0.000 1.131 207 R CA 1.595 57.718 56.100 0.038 0.000 0.960 207 R CB -0.843 29.492 30.300 0.057 0.000 0.856 207 R HN 0.424 nan 8.270 nan 0.000 0.436 208 L N 0.210 121.451 121.223 0.030 0.000 2.079 208 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 208 L C 2.015 178.925 176.870 0.065 0.000 1.081 208 L CA 2.152 56.895 54.840 -0.161 0.000 0.752 208 L CB -0.911 40.971 42.059 -0.296 0.000 0.896 208 L HN 0.271 nan 8.230 nan 0.000 0.433 209 A N -0.422 122.456 122.820 0.097 0.000 1.855 209 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 209 A C 2.489 180.002 177.584 -0.119 0.000 1.191 209 A CA 1.835 53.761 52.037 -0.185 0.000 0.613 209 A CB -1.290 17.433 19.000 -0.462 0.000 0.829 209 A HN 0.557 nan 8.150 nan 0.000 0.442 210 A N 0.097 122.885 122.820 -0.053 0.000 1.917 210 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 210 A C 1.773 179.364 177.584 0.011 0.000 1.182 210 A CA 2.173 54.199 52.037 -0.018 0.000 0.633 210 A CB -0.723 18.294 19.000 0.029 0.000 0.819 210 A HN 0.484 nan 8.150 nan 0.000 0.448 211 D N -0.645 119.768 120.400 0.023 0.000 2.117 211 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 211 D C 1.985 178.328 176.300 0.072 0.000 0.982 211 D CA 1.283 55.321 54.000 0.063 0.000 0.828 211 D CB -0.434 40.449 40.800 0.138 0.000 0.967 211 D HN 0.197 nan 8.370 nan 0.000 0.464 212 V N 0.919 120.864 119.914 0.052 0.000 2.548 212 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 212 V C 2.128 178.258 176.094 0.059 0.000 1.055 212 V CA 1.023 63.363 62.300 0.066 0.000 1.065 212 V CB -0.199 31.691 31.823 0.112 0.000 0.681 212 V HN 0.223 nan 8.190 nan 0.000 0.462 213 M N -0.639 118.970 119.600 0.016 0.000 2.558 213 M HA 0.205 4.685 4.480 -0.000 0.000 0.255 213 M C 1.721 178.114 176.300 0.155 0.000 1.113 213 M CA 1.158 56.481 55.300 0.039 0.000 1.097 213 M CB -0.934 31.560 32.600 -0.177 0.000 1.426 213 M HN 0.510 nan 8.290 nan 0.000 0.488 214 G N 2.269 111.135 108.800 0.109 0.000 2.176 214 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 214 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 214 G C 0.232 175.208 174.900 0.127 0.000 1.024 214 G CA 0.658 45.830 45.100 0.120 0.000 0.755 214 G HN 0.582 nan 8.290 nan 0.000 0.507 215 T N -2.359 112.259 114.554 0.107 0.000 2.885 215 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 215 T C -2.209 172.551 174.700 0.100 0.000 1.019 215 T CA -1.528 60.630 62.100 0.097 0.000 1.010 215 T CB 3.318 72.231 68.868 0.075 0.000 1.022 215 T HN 0.020 nan 8.240 nan 0.000 0.466 216 P HA 0.199 nan 4.420 nan 0.000 0.236 216 P C -0.129 177.173 177.300 0.002 0.000 1.749 216 P CA -0.337 62.799 63.100 0.060 0.000 0.994 216 P CB -0.695 30.943 31.700 -0.103 0.000 1.599 217 T N 1.485 116.067 114.554 0.045 0.000 2.934 217 T HA 0.082 4.432 4.350 -0.000 0.000 0.306 217 T C 0.637 175.370 174.700 0.055 0.000 1.042 217 T CA 0.435 62.559 62.100 0.039 0.000 1.145 217 T CB 0.245 69.137 68.868 0.040 0.000 0.982 217 T HN -0.018 nan 8.240 nan 0.000 0.544 218 L N 3.494 124.752 121.223 0.058 0.000 2.349 218 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 218 L C 0.301 177.245 176.870 0.123 0.000 1.115 218 L CA 0.261 55.159 54.840 0.097 0.000 0.820 218 L CB 0.443 42.571 42.059 0.116 0.000 1.135 218 L HN 0.551 nan 8.230 nan 0.000 0.445 219 I N 3.251 123.920 120.570 0.165 0.000 2.404 219 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 219 I C -0.774 175.494 176.117 0.251 0.000 0.992 219 I CA -0.779 60.654 61.300 0.222 0.000 1.149 219 I CB 1.804 39.919 38.000 0.191 0.000 1.315 219 I HN 0.152 nan 8.210 nan 0.000 0.446 220 V N 5.680 125.785 119.914 0.318 0.000 2.384 220 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 220 V C 0.336 176.695 176.094 0.442 0.000 1.020 220 V CA -0.646 61.878 62.300 0.373 0.000 0.850 220 V CB 1.499 33.562 31.823 0.400 0.000 0.987 220 V HN 0.822 nan 8.190 nan 0.000 0.436 221 A N 5.570 128.632 122.820 0.403 0.000 2.276 221 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 221 A C 0.112 177.937 177.584 0.402 0.000 1.235 221 A CA -0.447 51.831 52.037 0.402 0.000 0.867 221 A CB 0.303 19.521 19.000 0.364 0.000 1.137 221 A HN 0.885 nan 8.150 nan 0.000 0.527 222 R N 1.817 122.463 120.500 0.243 0.000 2.460 222 R HA 0.565 4.905 4.340 -0.000 0.000 0.303 222 R C -0.649 175.573 176.300 -0.131 0.000 0.968 222 R CA -0.115 55.916 56.100 -0.115 0.000 0.889 222 R CB 1.368 31.290 30.300 -0.631 0.000 1.123 222 R HN 0.628 nan 8.270 nan 0.000 0.455 223 T N 1.205 115.677 114.554 -0.136 0.000 2.823 223 T HA 0.226 4.576 4.350 -0.000 0.000 0.279 223 T C -0.307 174.232 174.700 -0.269 0.000 0.998 223 T CA -0.672 61.360 62.100 -0.114 0.000 0.994 223 T CB 1.152 70.036 68.868 0.026 0.000 0.960 223 T HN 0.664 nan 8.240 nan 0.000 0.448 224 D N 3.683 123.934 120.400 -0.249 0.000 2.491 224 D HA 0.240 4.880 4.640 -0.000 0.000 0.228 224 D C 1.387 177.568 176.300 -0.199 0.000 1.183 224 D CA -0.047 53.803 54.000 -0.251 0.000 0.827 224 D CB 0.590 41.244 40.800 -0.243 0.000 0.989 224 D HN 0.664 nan 8.370 nan 0.000 0.494 225 A N 0.545 123.252 122.820 -0.188 0.000 2.167 225 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 225 A C 2.025 179.507 177.584 -0.171 0.000 1.151 225 A CA 0.536 52.463 52.037 -0.183 0.000 0.735 225 A CB -0.039 18.831 19.000 -0.217 0.000 0.802 225 A HN 0.125 nan 8.150 nan 0.000 0.467 226 E N 0.130 120.232 120.200 -0.163 0.000 2.077 226 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 226 E C 1.841 178.382 176.600 -0.098 0.000 0.989 226 E CA 1.363 57.687 56.400 -0.128 0.000 0.800 226 E CB -0.062 29.565 29.700 -0.122 0.000 0.746 226 E HN 0.537 nan 8.360 nan 0.000 0.452 227 A N 0.403 123.162 122.820 -0.101 0.000 2.108 227 A HA 0.453 4.773 4.320 -0.000 0.000 0.206 227 A C 1.107 178.644 177.584 -0.079 0.000 1.212 227 A CA 0.455 52.447 52.037 -0.074 0.000 0.843 227 A CB 0.158 19.123 19.000 -0.058 0.000 0.902 227 A HN 0.221 nan 8.150 nan 0.000 0.477 228 A N 0.735 123.492 122.820 -0.105 0.000 2.524 228 A HA 0.369 4.689 4.320 -0.000 0.000 0.250 228 A C 0.622 178.155 177.584 -0.086 0.000 1.078 228 A CA 0.204 52.177 52.037 -0.106 0.000 0.761 228 A CB -0.070 18.850 19.000 -0.133 0.000 1.012 228 A HN 0.398 nan 8.150 nan 0.000 0.500 229 K N 1.931 122.289 120.400 -0.069 0.000 2.387 229 K HA 0.337 4.657 4.320 -0.000 0.000 0.203 229 K C -0.625 175.955 176.600 -0.033 0.000 1.030 229 K CA 0.194 56.456 56.287 -0.041 0.000 1.099 229 K CB 0.189 32.674 32.500 -0.024 0.000 0.863 229 K HN 0.688 nan 8.250 nan 0.000 0.529 230 L N 1.175 122.356 121.223 -0.071 0.000 2.370 230 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 230 L C -1.277 175.535 176.870 -0.097 0.000 1.002 230 L CA -1.342 53.453 54.840 -0.075 0.000 0.818 230 L CB 1.855 43.811 42.059 -0.172 0.000 1.325 230 L HN -0.137 nan 8.230 nan 0.000 0.418 231 L N 0.310 121.531 121.223 -0.003 0.000 2.455 231 L HA 0.424 4.764 4.340 -0.000 0.000 0.264 231 L C 0.888 177.859 176.870 0.169 0.000 0.968 231 L CA -0.045 54.814 54.840 0.032 0.000 0.827 231 L CB 2.113 44.205 42.059 0.054 0.000 1.317 231 L HN 0.752 nan 8.230 nan 0.000 0.407 232 T N -0.118 114.513 114.554 0.127 0.000 2.746 232 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 232 T C 0.765 175.681 174.700 0.361 0.000 1.039 232 T CA 1.217 63.489 62.100 0.286 0.000 1.142 232 T CB -0.273 68.703 68.868 0.179 0.000 0.866 232 T HN 0.588 nan 8.240 nan 0.000 0.444 233 S N 0.932 116.757 115.700 0.209 0.000 2.535 233 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 233 S C -1.234 173.250 174.600 -0.194 0.000 1.149 233 S CA -0.488 57.765 58.200 0.089 0.000 0.888 233 S CB 1.755 65.009 63.200 0.091 0.000 1.110 233 S HN 0.445 nan 8.310 nan 0.000 0.463 234 D N 3.397 123.448 120.400 -0.582 0.000 2.395 234 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 234 D C 1.269 177.469 176.300 -0.167 0.000 1.146 234 D CA -0.283 53.452 54.000 -0.442 0.000 0.830 234 D CB -0.046 40.358 40.800 -0.661 0.000 0.958 234 D HN 0.397 nan 8.370 nan 0.000 0.501 235 I N 0.939 121.453 120.570 -0.094 0.000 2.361 235 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 235 I C 0.285 176.398 176.117 -0.006 0.000 1.133 235 I CA 0.697 61.980 61.300 -0.027 0.000 1.413 235 I CB -0.259 37.742 38.000 0.001 0.000 1.073 235 I HN -0.087 nan 8.210 nan 0.000 0.424 236 D N 0.681 121.081 120.400 -0.000 0.000 2.316 236 D HA -0.023 4.617 4.640 -0.000 0.000 0.245 236 D C 1.319 177.637 176.300 0.029 0.000 1.171 236 D CA 0.013 54.026 54.000 0.022 0.000 0.856 236 D CB 0.863 41.687 40.800 0.038 0.000 1.090 236 D HN 0.498 nan 8.370 nan 0.000 0.476 237 E N 3.815 124.033 120.200 0.031 0.000 2.267 237 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 237 E C 1.073 177.700 176.600 0.045 0.000 0.998 237 E CA 0.764 57.183 56.400 0.033 0.000 0.830 237 E CB 0.020 29.735 29.700 0.024 0.000 0.751 237 E HN 0.418 nan 8.360 nan 0.000 0.491 238 R N 0.535 121.072 120.500 0.062 0.000 2.148 238 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 238 R C 1.376 177.765 176.300 0.148 0.000 1.103 238 R CA 1.489 57.645 56.100 0.092 0.000 0.983 238 R CB 0.035 30.390 30.300 0.092 0.000 0.874 238 R HN 0.273 nan 8.270 nan 0.000 0.451 239 D N 0.131 120.607 120.400 0.126 0.000 2.305 239 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 239 D C 1.651 178.044 176.300 0.155 0.000 0.974 239 D CA 0.629 54.736 54.000 0.178 0.000 0.871 239 D CB 0.043 40.892 40.800 0.081 0.000 0.947 239 D HN 0.265 nan 8.370 nan 0.000 0.516 240 Q N 0.311 120.156 119.800 0.074 0.000 2.181 240 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 240 Q C -0.696 175.311 176.000 0.012 0.000 0.980 240 Q CA 1.122 56.968 55.803 0.073 0.000 0.862 240 Q CB -0.778 28.032 28.738 0.120 0.000 0.905 240 Q HN 0.293 nan 8.270 nan 0.000 0.429 241 P HA -0.130 nan 4.420 nan 0.000 0.225 241 P C 0.134 177.121 177.300 -0.523 0.000 1.148 241 P CA 1.167 64.041 63.100 -0.377 0.000 0.779 241 P CB 0.018 31.342 31.700 -0.627 0.000 0.780 242 F N -2.544 117.394 119.950 -0.019 0.000 2.678 242 F HA 0.112 4.639 4.527 -0.000 0.000 0.305 242 F C 0.943 176.691 175.800 -0.086 0.000 1.090 242 F CA -0.225 57.751 58.000 -0.039 0.000 1.272 242 F CB -0.344 38.635 39.000 -0.036 0.000 1.060 242 F HN -0.396 nan 8.300 nan 0.000 0.576 243 V N 1.500 121.387 119.914 -0.046 0.000 2.508 243 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 243 V C 0.014 175.937 176.094 -0.284 0.000 1.041 243 V CA -0.501 61.643 62.300 -0.260 0.000 1.016 243 V CB 0.872 32.298 31.823 -0.662 0.000 0.984 243 V HN 0.020 nan 8.190 nan 0.000 0.478 244 D N 4.058 124.360 120.400 -0.163 0.000 2.453 244 D HA 0.121 4.761 4.640 -0.000 0.000 0.223 244 D C 0.527 176.785 176.300 -0.070 0.000 1.183 244 D CA -0.090 53.871 54.000 -0.066 0.000 0.933 244 D CB 0.364 41.160 40.800 -0.005 0.000 1.038 244 D HN 0.504 nan 8.370 nan 0.000 0.513 245 Y N 1.761 122.113 120.300 0.087 0.000 2.293 245 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 245 Y C 2.139 178.078 175.900 0.064 0.000 1.137 245 Y CA 0.832 58.990 58.100 0.097 0.000 1.202 245 Y CB 0.070 38.578 38.460 0.081 0.000 0.990 245 Y HN 0.445 nan 8.280 nan 0.000 0.537 246 E N -0.260 120.043 120.200 0.173 0.000 2.110 246 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 246 E C 2.388 179.032 176.600 0.074 0.000 0.988 246 E CA 1.029 57.492 56.400 0.106 0.000 0.804 246 E CB -0.272 29.473 29.700 0.075 0.000 0.745 246 E HN 0.469 nan 8.360 nan 0.000 0.458 247 A N 1.093 123.948 122.820 0.059 0.000 1.969 247 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 247 A C 1.340 178.941 177.584 0.028 0.000 1.169 247 A CA 1.318 53.376 52.037 0.035 0.000 0.635 247 A CB -0.664 18.351 19.000 0.025 0.000 0.810 247 A HN 0.360 nan 8.150 nan 0.000 0.445 248 G N -1.401 107.424 108.800 0.042 0.000 2.725 248 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 248 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 248 G C -0.340 174.526 174.900 -0.057 0.000 1.357 248 G CA -0.232 44.877 45.100 0.015 0.000 0.866 248 G HN 0.700 nan 8.290 nan 0.000 0.548 249 R N 0.123 120.540 120.500 -0.139 0.000 2.500 249 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 249 R C 1.210 177.441 176.300 -0.115 0.000 1.051 249 R CA 0.066 56.034 56.100 -0.219 0.000 1.088 249 R CB 0.825 30.901 30.300 -0.373 0.000 1.063 249 R HN 0.934 nan 8.270 nan 0.000 0.511 250 T N -1.425 113.081 114.554 -0.079 0.000 2.754 250 T HA 0.187 4.537 4.350 -0.000 0.000 0.286 250 T C 1.494 176.124 174.700 -0.116 0.000 0.997 250 T CA -0.204 61.867 62.100 -0.048 0.000 0.982 250 T CB 1.201 70.095 68.868 0.043 0.000 1.027 250 T HN 0.605 nan 8.240 nan 0.000 0.529 251 A N 0.607 123.372 122.820 -0.092 0.000 1.948 251 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 251 A C 2.073 179.544 177.584 -0.189 0.000 1.177 251 A CA 1.998 53.969 52.037 -0.111 0.000 0.636 251 A CB -1.130 17.827 19.000 -0.072 0.000 0.815 251 A HN 0.932 nan 8.150 nan 0.000 0.449 252 E N -1.674 118.351 120.200 -0.293 0.000 2.418 252 E HA 0.280 4.630 4.350 -0.000 0.000 0.197 252 E C 1.283 177.504 176.600 -0.631 0.000 1.026 252 E CA 0.807 56.901 56.400 -0.511 0.000 0.862 252 E CB -0.167 29.036 29.700 -0.828 0.000 0.799 252 E HN 0.839 nan 8.360 nan 0.000 0.518 253 G N -0.380 108.130 108.800 -0.483 0.000 2.163 253 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 253 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 253 G C -0.148 174.572 174.900 -0.300 0.000 0.991 253 G CA -0.417 44.466 45.100 -0.363 0.000 0.653 253 G HN 0.125 nan 8.290 nan 0.000 0.518 254 F N 0.684 120.579 119.950 -0.092 0.000 2.418 254 F HA 0.646 5.173 4.527 -0.000 0.000 0.341 254 F C 1.075 176.796 175.800 -0.132 0.000 1.120 254 F CA -1.226 56.749 58.000 -0.042 0.000 1.232 254 F CB 0.157 39.154 39.000 -0.005 0.000 1.175 254 F HN 0.073 nan 8.300 nan 0.000 0.569 255 Y N 0.793 121.209 120.300 0.193 0.000 2.300 255 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 255 Y C 0.324 176.249 175.900 0.042 0.000 1.270 255 Y CA -0.378 57.764 58.100 0.070 0.000 1.352 255 Y CB 0.601 39.069 38.460 0.013 0.000 1.286 255 Y HN 0.437 nan 8.280 nan 0.000 0.536 256 Q N 1.931 121.811 119.800 0.133 0.000 2.312 256 Q HA 0.632 4.972 4.340 -0.000 0.000 0.263 256 Q C -1.201 174.816 176.000 0.029 0.000 0.995 256 Q CA -1.095 54.745 55.803 0.062 0.000 0.853 256 Q CB 2.435 31.195 28.738 0.036 0.000 1.300 256 Q HN 0.552 nan 8.270 nan 0.000 0.448 257 V N -2.755 117.172 119.914 0.022 0.000 2.914 257 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 257 V C -0.334 175.781 176.094 0.035 0.000 1.084 257 V CA -1.184 61.132 62.300 0.027 0.000 0.963 257 V CB 1.157 32.995 31.823 0.025 0.000 1.025 257 V HN 0.728 nan 8.190 nan 0.000 0.432 258 K N 3.132 123.581 120.400 0.083 0.000 2.315 258 K HA 0.402 4.722 4.320 -0.000 0.000 0.291 258 K C 0.256 176.885 176.600 0.049 0.000 1.074 258 K CA -0.029 56.312 56.287 0.088 0.000 0.936 258 K CB -0.677 31.913 32.500 0.151 0.000 1.049 258 K HN 1.039 nan 8.250 nan 0.000 0.471 259 N N 1.068 119.765 118.700 -0.006 0.000 2.379 259 N HA 0.667 5.407 4.740 -0.000 0.000 0.260 259 N C 0.570 176.047 175.510 -0.055 0.000 1.254 259 N CA 0.516 53.529 53.050 -0.061 0.000 0.958 259 N CB 1.196 39.648 38.487 -0.060 0.000 1.208 259 N HN 0.924 nan 8.380 nan 0.000 0.532 260 G N -0.947 107.801 108.800 -0.087 0.000 2.315 260 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.296 260 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.296 260 G C 0.129 174.980 174.900 -0.082 0.000 1.289 260 G CA -0.187 44.877 45.100 -0.061 0.000 0.996 260 G HN 0.615 nan 8.290 nan 0.000 0.487 261 I N 0.539 121.089 120.570 -0.032 0.000 2.546 261 I HA 0.026 4.196 4.170 -0.000 0.000 0.255 261 I C 2.375 178.501 176.117 0.016 0.000 1.163 261 I CA 1.761 63.063 61.300 0.003 0.000 1.457 261 I CB -0.193 37.841 38.000 0.056 0.000 1.092 261 I HN 0.742 nan 8.210 nan 0.000 0.434 262 E N 1.388 121.594 120.200 0.010 0.000 2.051 262 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 262 E C -0.791 175.710 176.600 -0.164 0.000 0.991 262 E CA 1.507 57.939 56.400 0.054 0.000 0.799 262 E CB -1.055 28.791 29.700 0.243 0.000 0.748 262 E HN 0.514 nan 8.360 nan 0.000 0.449 263 P HA -0.087 nan 4.420 nan 0.000 0.221 263 P C 1.084 178.154 177.300 -0.384 0.000 1.150 263 P CA 1.002 63.517 63.100 -0.975 0.000 0.800 263 P CB -0.063 30.926 31.700 -1.185 0.000 0.787 264 C N -0.405 118.772 119.300 -0.204 0.000 2.429 264 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 264 C C 2.877 177.958 174.990 0.152 0.000 1.262 264 C CA 0.465 59.455 59.018 -0.048 0.000 1.733 264 C CB -1.698 25.998 27.740 -0.074 0.000 2.010 264 C HN 0.153 nan 8.230 nan 0.000 0.483 265 I N 1.440 122.113 120.570 0.173 0.000 2.179 265 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 265 I C 2.778 178.909 176.117 0.024 0.000 1.088 265 I CA 1.726 63.105 61.300 0.132 0.000 1.357 265 I CB -0.591 37.463 38.000 0.089 0.000 1.051 265 I HN 0.289 nan 8.210 nan 0.000 0.409 266 A N 0.811 123.634 122.820 0.005 0.000 1.877 266 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 266 A C 2.394 179.919 177.584 -0.099 0.000 1.186 266 A CA 1.561 53.605 52.037 0.011 0.000 0.620 266 A CB -0.582 18.497 19.000 0.131 0.000 0.822 266 A HN 0.307 nan 8.150 nan 0.000 0.443 267 R N -0.546 119.818 120.500 -0.227 0.000 2.081 267 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 267 R C 2.515 178.349 176.300 -0.777 0.000 1.131 267 R CA 1.169 56.919 56.100 -0.582 0.000 0.960 267 R CB -0.502 29.440 30.300 -0.595 0.000 0.856 267 R HN 0.512 nan 8.270 nan 0.000 0.436 268 A N 1.376 124.026 122.820 -0.282 0.000 1.883 268 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 268 A C 2.168 179.747 177.584 -0.008 0.000 1.186 268 A CA 1.406 53.430 52.037 -0.021 0.000 0.624 268 A CB -0.572 18.547 19.000 0.198 0.000 0.822 268 A HN 0.204 nan 8.150 nan 0.000 0.444 269 I N -0.438 120.127 120.570 -0.009 0.000 2.286 269 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 269 I C 2.916 179.119 176.117 0.144 0.000 1.115 269 I CA 1.008 62.372 61.300 0.106 0.000 1.392 269 I CB -0.267 37.781 38.000 0.080 0.000 1.065 269 I HN 0.380 nan 8.210 nan 0.000 0.418 270 A N 0.142 122.995 122.820 0.055 0.000 1.930 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 270 A C 2.032 179.812 177.584 0.327 0.000 1.175 270 A CA 1.332 53.458 52.037 0.148 0.000 0.627 270 A CB -0.705 18.343 19.000 0.079 0.000 0.815 270 A HN 0.391 nan 8.150 nan 0.000 0.443 271 Y N -0.173 120.259 120.300 0.220 0.000 2.439 271 Y HA 0.127 4.677 4.550 -0.000 0.000 0.292 271 Y C 2.793 178.807 175.900 0.191 0.000 1.130 271 Y CA -0.258 57.998 58.100 0.262 0.000 1.254 271 Y CB -1.297 37.315 38.460 0.252 0.000 1.000 271 Y HN 0.329 nan 8.280 nan 0.000 0.554 272 A N 1.053 123.979 122.820 0.178 0.000 1.903 272 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 272 A C -0.091 177.385 177.584 -0.181 0.000 1.191 272 A CA 1.965 53.953 52.037 -0.083 0.000 0.638 272 A CB -1.789 16.925 19.000 -0.477 0.000 0.823 272 A HN 0.298 nan 8.150 nan 0.000 0.451 273 P HA -0.045 nan 4.420 nan 0.000 0.229 273 P C 0.075 177.051 177.300 -0.540 0.000 1.160 273 P CA 0.801 63.624 63.100 -0.462 0.000 0.777 273 P CB -0.110 31.193 31.700 -0.662 0.000 0.814 274 Y N -1.039 119.274 120.300 0.023 0.000 2.524 274 Y HA 0.224 4.774 4.550 -0.000 0.000 0.266 274 Y C 1.249 177.161 175.900 0.019 0.000 1.180 274 Y CA -0.700 57.400 58.100 0.001 0.000 1.244 274 Y CB -0.525 37.924 38.460 -0.018 0.000 1.125 274 Y HN 0.084 nan 8.280 nan 0.000 0.524 275 C N -3.617 115.758 119.300 0.125 0.000 3.318 275 C HA 0.479 4.939 4.460 -0.000 0.000 0.322 275 C C 0.537 175.621 174.990 0.156 0.000 1.398 275 C CA -0.793 58.319 59.018 0.157 0.000 1.339 275 C CB 1.796 29.661 27.740 0.209 0.000 1.668 275 C HN 0.230 nan 8.230 nan 0.000 0.462 276 D N 0.248 120.767 120.400 0.198 0.000 2.323 276 D HA 0.227 4.867 4.640 -0.000 0.000 0.218 276 D C -0.007 176.436 176.300 0.239 0.000 0.973 276 D CA 1.186 55.333 54.000 0.244 0.000 0.890 276 D CB 0.304 41.278 40.800 0.289 0.000 1.011 276 D HN 0.445 nan 8.370 nan 0.000 0.499 277 L N 0.635 122.003 121.223 0.241 0.000 2.370 277 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 277 L C -0.398 176.664 176.870 0.320 0.000 1.002 277 L CA -0.594 54.399 54.840 0.256 0.000 0.818 277 L CB 2.805 45.021 42.059 0.262 0.000 1.325 277 L HN -0.220 nan 8.230 nan 0.000 0.418 278 I N 0.579 121.355 120.570 0.343 0.000 2.693 278 I HA 0.504 4.674 4.170 -0.000 0.000 0.303 278 I C -1.474 175.003 176.117 0.600 0.000 1.025 278 I CA -0.593 60.974 61.300 0.445 0.000 1.086 278 I CB 2.113 40.348 38.000 0.392 0.000 1.268 278 I HN 0.592 nan 8.210 nan 0.000 0.440 279 W N 7.720 129.230 121.300 0.350 0.000 3.259 279 W HA 0.569 5.229 4.660 -0.000 0.000 0.331 279 W C -1.903 174.660 176.519 0.074 0.000 1.144 279 W CA -1.745 55.754 57.345 0.256 0.000 1.227 279 W CB 1.551 31.150 29.460 0.232 0.000 1.371 279 W HN 0.424 nan 8.180 nan 0.000 0.491 280 M N 5.713 125.410 119.600 0.161 0.000 2.114 280 M HA 0.357 4.837 4.480 -0.000 0.000 0.332 280 M C -0.228 175.975 176.300 -0.161 0.000 1.014 280 M CA -0.195 54.911 55.300 -0.323 0.000 0.956 280 M CB 1.188 33.169 32.600 -1.032 0.000 1.551 280 M HN 0.376 nan 8.290 nan 0.000 0.427 281 E N 3.445 123.456 120.200 -0.315 0.000 2.384 281 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 281 E C -0.216 176.320 176.600 -0.107 0.000 1.012 281 E CA 0.419 56.716 56.400 -0.172 0.000 0.901 281 E CB 1.137 30.633 29.700 -0.339 0.000 0.967 281 E HN 0.765 nan 8.360 nan 0.000 0.435 282 T N -1.265 113.327 114.554 0.063 0.000 2.916 282 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 282 T C 0.842 175.732 174.700 0.316 0.000 1.055 282 T CA -0.776 61.385 62.100 0.102 0.000 1.009 282 T CB 1.591 70.494 68.868 0.059 0.000 1.118 282 T HN 0.108 nan 8.240 nan 0.000 0.497 283 S N 0.545 116.307 115.700 0.104 0.000 2.458 283 S HA 0.354 4.824 4.470 -0.000 0.000 0.223 283 S C 0.969 175.370 174.600 -0.332 0.000 1.019 283 S CA 0.780 59.038 58.200 0.097 0.000 0.937 283 S CB -0.285 62.911 63.200 -0.006 0.000 0.788 283 S HN 1.126 nan 8.310 nan 0.000 0.511 284 K N 1.826 121.829 120.400 -0.661 0.000 2.477 284 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 284 K C -3.436 172.482 176.600 -1.138 0.000 0.952 284 K CA -2.311 53.267 56.287 -1.181 0.000 0.826 284 K CB 0.166 32.307 32.500 -0.598 0.000 1.331 284 K HN -0.080 nan 8.250 nan 0.000 0.437 285 P HA 0.205 nan 4.420 nan 0.000 0.273 285 P C -1.320 175.906 177.300 -0.123 0.000 1.428 285 P CA 0.346 63.140 63.100 -0.511 0.000 0.995 285 P CB 0.245 31.252 31.700 -1.156 0.000 1.286 286 D N 3.743 124.165 120.400 0.037 0.000 2.469 286 D HA 0.155 4.794 4.640 -0.000 0.000 0.251 286 D C 1.278 177.565 176.300 -0.023 0.000 1.173 286 D CA -0.574 53.422 54.000 -0.008 0.000 0.882 286 D CB 1.205 41.963 40.800 -0.070 0.000 1.129 286 D HN 0.056 nan 8.370 nan 0.000 0.549 287 L N 2.479 123.664 121.223 -0.064 0.000 2.079 287 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 287 L C 2.376 179.190 176.870 -0.094 0.000 1.081 287 L CA 1.403 56.127 54.840 -0.194 0.000 0.752 287 L CB -0.275 41.667 42.059 -0.195 0.000 0.896 287 L HN 0.423 nan 8.230 nan 0.000 0.433 288 A N -0.558 122.236 122.820 -0.043 0.000 1.873 288 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 288 A C 2.270 179.868 177.584 0.023 0.000 1.186 288 A CA 1.602 53.632 52.037 -0.011 0.000 0.616 288 A CB -0.541 18.452 19.000 -0.011 0.000 0.823 288 A HN 0.458 nan 8.150 nan 0.000 0.442 289 Q N -0.469 119.346 119.800 0.025 0.000 2.084 289 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 289 Q C 2.184 178.270 176.000 0.144 0.000 0.978 289 Q CA 1.595 57.439 55.803 0.068 0.000 0.844 289 Q CB -0.344 28.417 28.738 0.039 0.000 0.898 289 Q HN 0.602 nan 8.270 nan 0.000 0.426 290 A N 1.271 124.158 122.820 0.112 0.000 1.908 290 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 290 A C 2.095 179.877 177.584 0.329 0.000 1.181 290 A CA 1.704 53.861 52.037 0.200 0.000 0.627 290 A CB -0.677 18.215 19.000 -0.180 0.000 0.818 290 A HN 0.460 nan 8.150 nan 0.000 0.445 291 R N -0.447 120.149 120.500 0.160 0.000 2.075 291 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 291 R C 2.389 178.760 176.300 0.117 0.000 1.126 291 R CA 1.682 57.859 56.100 0.128 0.000 0.963 291 R CB -0.266 30.065 30.300 0.052 0.000 0.858 291 R HN 0.503 nan 8.270 nan 0.000 0.435 292 R N -0.406 120.167 120.500 0.121 0.000 2.075 292 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 292 R C 1.999 178.382 176.300 0.138 0.000 1.126 292 R CA 1.665 57.828 56.100 0.104 0.000 0.963 292 R CB -0.634 29.723 30.300 0.095 0.000 0.858 292 R HN 0.292 nan 8.270 nan 0.000 0.435 293 F N 1.008 120.998 119.950 0.066 0.000 2.075 293 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 293 F C 2.125 177.914 175.800 -0.019 0.000 1.113 293 F CA 1.633 59.670 58.000 0.062 0.000 1.218 293 F CB -0.812 38.280 39.000 0.153 0.000 0.984 293 F HN 0.155 nan 8.300 nan 0.000 0.472 294 A N -0.002 122.801 122.820 -0.028 0.000 1.883 294 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 294 A C 2.152 179.498 177.584 -0.397 0.000 1.186 294 A CA 1.969 53.776 52.037 -0.383 0.000 0.624 294 A CB -0.992 17.881 19.000 -0.212 0.000 0.822 294 A HN 0.565 nan 8.150 nan 0.000 0.444 295 E N -0.509 119.619 120.200 -0.120 0.000 2.110 295 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 295 E C 2.272 178.825 176.600 -0.079 0.000 0.988 295 E CA 0.946 57.324 56.400 -0.037 0.000 0.804 295 E CB -0.244 29.462 29.700 0.010 0.000 0.745 295 E HN 0.635 nan 8.360 nan 0.000 0.458 296 A N 0.635 123.376 122.820 -0.132 0.000 1.929 296 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 296 A C 2.419 179.895 177.584 -0.179 0.000 1.176 296 A CA 0.757 52.722 52.037 -0.119 0.000 0.628 296 A CB -0.332 18.616 19.000 -0.087 0.000 0.816 296 A HN 0.101 nan 8.150 nan 0.000 0.444 297 V N -0.352 119.346 119.914 -0.360 0.000 2.427 297 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 297 V C 2.208 178.227 176.094 -0.125 0.000 1.051 297 V CA 2.194 64.295 62.300 -0.332 0.000 1.048 297 V CB -1.093 30.357 31.823 -0.622 0.000 0.666 297 V HN 0.744 nan 8.190 nan 0.000 0.456 298 H N -0.356 118.649 119.070 -0.108 0.000 2.462 298 H HA -0.128 4.428 4.556 -0.000 0.000 0.292 298 H C 2.337 177.631 175.328 -0.055 0.000 1.049 298 H CA 1.248 57.261 56.048 -0.059 0.000 1.334 298 H CB 0.164 29.885 29.762 -0.069 0.000 1.404 298 H HN 0.347 nan 8.280 nan 0.000 0.544 299 K N 1.193 121.618 120.400 0.042 0.000 2.032 299 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 299 K C 2.294 178.861 176.600 -0.056 0.000 1.048 299 K CA 1.406 57.688 56.287 -0.008 0.000 0.927 299 K CB -0.105 32.381 32.500 -0.023 0.000 0.712 299 K HN 0.236 nan 8.250 nan 0.000 0.441 300 A N -0.225 122.535 122.820 -0.100 0.000 1.970 300 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 300 A C 0.296 177.570 177.584 -0.516 0.000 1.170 300 A CA 0.815 52.684 52.037 -0.279 0.000 0.645 300 A CB -0.078 18.763 19.000 -0.265 0.000 0.816 300 A HN 0.430 nan 8.150 nan 0.000 0.447 301 H N -0.766 118.323 119.070 0.032 0.000 2.538 301 H HA 0.263 4.819 4.556 -0.000 0.000 0.239 301 H C -2.985 172.396 175.328 0.089 0.000 1.401 301 H CA -2.195 53.885 56.048 0.053 0.000 1.499 301 H CB 0.193 29.986 29.762 0.053 0.000 1.624 301 H HN 0.177 nan 8.280 nan 0.000 0.524 302 P HA -0.010 nan 4.420 nan 0.000 0.264 302 P C 1.207 178.493 177.300 -0.022 0.000 1.183 302 P CA 1.402 64.508 63.100 0.011 0.000 0.763 302 P CB 0.605 32.297 31.700 -0.013 0.000 0.807 303 G N 1.301 109.964 108.800 -0.228 0.000 2.184 303 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 303 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 303 G C 0.316 175.190 174.900 -0.042 0.000 0.975 303 G CA 0.170 45.159 45.100 -0.185 0.000 0.642 303 G HN 0.645 nan 8.290 nan 0.000 0.536 304 K N 1.140 121.620 120.400 0.133 0.000 2.447 304 K HA 0.465 4.785 4.320 -0.000 0.000 0.281 304 K C 1.045 177.764 176.600 0.199 0.000 1.031 304 K CA -0.177 56.223 56.287 0.187 0.000 1.019 304 K CB 0.013 32.632 32.500 0.199 0.000 0.918 304 K HN 0.311 nan 8.250 nan 0.000 0.476 305 L N 5.770 127.047 121.223 0.090 0.000 2.397 305 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 305 L C 0.092 177.024 176.870 0.102 0.000 1.148 305 L CA -0.469 54.403 54.840 0.053 0.000 0.825 305 L CB 0.229 42.276 42.059 -0.021 0.000 1.117 305 L HN 0.501 nan 8.230 nan 0.000 0.456 306 L N 1.843 123.116 121.223 0.082 0.000 2.301 306 L HA 0.877 5.217 4.340 -0.000 0.000 0.264 306 L C -0.319 176.762 176.870 0.351 0.000 1.016 306 L CA -0.758 54.170 54.840 0.146 0.000 0.821 306 L CB 2.005 43.898 42.059 -0.276 0.000 1.346 306 L HN 0.688 nan 8.230 nan 0.000 0.429 307 A N 0.651 123.774 122.820 0.506 0.000 2.435 307 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 307 A C -2.072 175.697 177.584 0.309 0.000 1.064 307 A CA -0.366 51.947 52.037 0.459 0.000 0.727 307 A CB 1.578 20.839 19.000 0.434 0.000 1.284 307 A HN 0.618 nan 8.150 nan 0.000 0.415 308 Y N 1.823 122.013 120.300 -0.183 0.000 2.421 308 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 308 Y C -0.401 174.846 175.900 -1.089 0.000 0.996 308 Y CA -0.733 57.065 58.100 -0.503 0.000 1.046 308 Y CB 1.731 39.874 38.460 -0.529 0.000 1.226 308 Y HN 0.728 nan 8.280 nan 0.000 0.445 309 N N 4.770 122.659 118.700 -1.353 0.000 2.420 309 N HA 0.159 4.899 4.740 -0.000 0.000 0.249 309 N C -1.394 173.761 175.510 -0.591 0.000 1.033 309 N CA -0.209 52.023 53.050 -1.363 0.000 0.944 309 N CB 0.415 38.537 38.487 -0.608 0.000 1.113 309 N HN 0.623 nan 8.380 nan 0.000 0.502 310 C N 3.072 122.135 119.300 -0.395 0.000 2.262 310 C HA 0.260 4.720 4.460 -0.000 0.000 0.413 310 C C 0.965 175.962 174.990 0.011 0.000 1.019 310 C CA -0.698 58.381 59.018 0.101 0.000 1.320 310 C CB -2.054 25.721 27.740 0.058 0.000 1.657 310 C HN 0.674 nan 8.230 nan 0.000 0.510 311 S N 2.898 118.407 115.700 -0.318 0.000 2.523 311 S HA 0.238 4.708 4.470 -0.000 0.000 0.275 311 S C -1.424 172.936 174.600 -0.400 0.000 1.281 311 S CA -0.945 56.885 58.200 -0.617 0.000 1.050 311 S CB 0.889 63.329 63.200 -1.267 0.000 0.937 311 S HN 0.434 nan 8.310 nan 0.000 0.492 312 P HA 0.038 nan 4.420 nan 0.000 0.234 312 P C 0.774 177.928 177.300 -0.242 0.000 1.167 312 P CA 0.561 63.558 63.100 -0.172 0.000 0.763 312 P CB 0.117 31.675 31.700 -0.237 0.000 0.835 313 S N -1.391 114.047 115.700 -0.436 0.000 2.555 313 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 313 S C 0.517 174.949 174.600 -0.280 0.000 0.978 313 S CA 0.575 58.548 58.200 -0.379 0.000 0.934 313 S CB -0.605 62.310 63.200 -0.475 0.000 0.766 313 S HN 0.043 nan 8.310 nan 0.000 0.533 314 F N 2.296 122.030 119.950 -0.361 0.000 2.379 314 F HA 0.418 4.945 4.527 -0.000 0.000 0.332 314 F C 0.632 176.239 175.800 -0.321 0.000 1.096 314 F CA -2.609 55.114 58.000 -0.462 0.000 1.105 314 F CB 0.128 38.602 39.000 -0.878 0.000 1.189 314 F HN -0.093 nan 8.300 nan 0.000 0.515 315 N N 2.016 120.663 118.700 -0.087 0.000 2.437 315 N HA 0.031 4.771 4.740 -0.000 0.000 0.243 315 N C 0.287 175.730 175.510 -0.111 0.000 1.041 315 N CA -0.248 52.772 53.050 -0.051 0.000 0.940 315 N CB 0.268 38.724 38.487 -0.052 0.000 1.133 315 N HN 0.554 nan 8.380 nan 0.000 0.506 316 W N 3.250 124.489 121.300 -0.101 0.000 2.378 316 W HA -0.033 4.627 4.660 -0.000 0.000 0.313 316 W C 2.425 178.866 176.519 -0.130 0.000 1.197 316 W CA 2.084 59.348 57.345 -0.135 0.000 1.304 316 W CB -0.463 28.898 29.460 -0.166 0.000 1.148 316 W HN 0.626 nan 8.180 nan 0.000 0.494 317 K N 0.901 121.364 120.400 0.105 0.000 2.288 317 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 317 K C 1.627 178.217 176.600 -0.017 0.000 1.048 317 K CA 1.691 57.997 56.287 0.031 0.000 0.956 317 K CB -0.821 31.689 32.500 0.017 0.000 0.746 317 K HN 0.332 nan 8.250 nan 0.000 0.461 318 K N 0.405 120.783 120.400 -0.037 0.000 2.155 318 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 318 K C 1.575 178.117 176.600 -0.097 0.000 1.052 318 K CA 1.267 57.517 56.287 -0.061 0.000 0.948 318 K CB 0.020 32.482 32.500 -0.063 0.000 0.728 318 K HN 0.363 nan 8.250 nan 0.000 0.448 319 N N -0.019 118.593 118.700 -0.147 0.000 2.368 319 N HA 0.065 4.804 4.740 -0.000 0.000 0.176 319 N C 0.086 175.509 175.510 -0.146 0.000 1.021 319 N CA 0.693 53.622 53.050 -0.201 0.000 0.888 319 N CB 0.412 38.678 38.487 -0.368 0.000 0.995 319 N HN 0.105 nan 8.380 nan 0.000 0.437 320 L N 0.633 121.797 121.223 -0.098 0.000 2.424 320 L HA 0.277 4.617 4.340 -0.000 0.000 0.258 320 L C -1.088 175.774 176.870 -0.013 0.000 0.995 320 L CA -1.225 53.585 54.840 -0.050 0.000 0.821 320 L CB 2.193 44.231 42.059 -0.035 0.000 1.383 320 L HN -0.046 nan 8.230 nan 0.000 0.410 321 D N -1.451 118.947 120.400 -0.003 0.000 2.348 321 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 321 D C 0.255 176.563 176.300 0.014 0.000 1.110 321 D CA -0.455 53.546 54.000 0.002 0.000 0.967 321 D CB 0.824 41.623 40.800 -0.002 0.000 1.139 321 D HN 0.386 nan 8.370 nan 0.000 0.466 322 D N 0.151 120.555 120.400 0.007 0.000 2.190 322 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 322 D C 1.879 178.185 176.300 0.011 0.000 0.992 322 D CA 1.966 55.969 54.000 0.005 0.000 0.854 322 D CB -0.401 40.397 40.800 -0.005 0.000 0.936 322 D HN 0.562 nan 8.370 nan 0.000 0.462 323 A N -0.173 122.655 122.820 0.013 0.000 1.929 323 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 323 A C 2.327 179.932 177.584 0.034 0.000 1.176 323 A CA 1.655 53.702 52.037 0.016 0.000 0.628 323 A CB -0.614 18.392 19.000 0.010 0.000 0.816 323 A HN 0.193 nan 8.150 nan 0.000 0.444 324 T N 0.346 114.929 114.554 0.049 0.000 2.857 324 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 324 T C 1.787 176.584 174.700 0.162 0.000 1.048 324 T CA 1.257 63.413 62.100 0.092 0.000 1.139 324 T CB -0.357 68.561 68.868 0.082 0.000 0.874 324 T HN 0.402 nan 8.240 nan 0.000 0.455 325 I N 1.511 122.148 120.570 0.113 0.000 2.163 325 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 325 I C 2.962 179.114 176.117 0.060 0.000 1.085 325 I CA 1.250 62.606 61.300 0.094 0.000 1.347 325 I CB -0.546 37.477 38.000 0.038 0.000 1.044 325 I HN 0.203 nan 8.210 nan 0.000 0.408 326 A N 1.709 124.550 122.820 0.035 0.000 1.908 326 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 326 A C 2.284 179.887 177.584 0.032 0.000 1.181 326 A CA 2.208 54.254 52.037 0.016 0.000 0.627 326 A CB -0.538 18.467 19.000 0.008 0.000 0.818 326 A HN 0.587 nan 8.150 nan 0.000 0.445 327 K N -2.106 118.323 120.400 0.048 0.000 2.379 327 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 327 K C 1.644 178.244 176.600 0.000 0.000 1.031 327 K CA 0.425 56.723 56.287 0.019 0.000 1.037 327 K CB -0.394 32.106 32.500 -0.000 0.000 0.824 327 K HN 0.276 nan 8.250 nan 0.000 0.516 328 F N 3.109 123.000 119.950 -0.098 0.000 2.063 328 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 328 F C 2.423 178.064 175.800 -0.263 0.000 1.105 328 F CA 2.085 60.004 58.000 -0.135 0.000 1.215 328 F CB -0.010 38.969 39.000 -0.035 0.000 0.972 328 F HN 0.106 nan 8.300 nan 0.000 0.483 329 Q N -0.572 119.133 119.800 -0.158 0.000 2.119 329 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 329 Q C 2.314 177.792 176.000 -0.870 0.000 0.972 329 Q CA 1.432 56.913 55.803 -0.537 0.000 0.847 329 Q CB -0.210 28.247 28.738 -0.467 0.000 0.903 329 Q HN 0.452 nan 8.270 nan 0.000 0.433 330 R N 0.428 120.642 120.500 -0.476 0.000 2.075 330 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 330 R C 2.189 178.350 176.300 -0.232 0.000 1.126 330 R CA 1.015 56.961 56.100 -0.257 0.000 0.963 330 R CB 0.046 30.354 30.300 0.013 0.000 0.858 330 R HN 0.202 nan 8.270 nan 0.000 0.435 331 E N 0.862 120.909 120.200 -0.256 0.000 2.038 331 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 331 E C 2.132 178.571 176.600 -0.269 0.000 1.000 331 E CA 1.154 57.414 56.400 -0.234 0.000 0.803 331 E CB -0.283 29.261 29.700 -0.260 0.000 0.750 331 E HN 0.350 nan 8.360 nan 0.000 0.448 332 L N 0.456 121.407 121.223 -0.453 0.000 2.042 332 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 332 L C 2.578 179.404 176.870 -0.074 0.000 1.076 332 L CA 1.399 56.027 54.840 -0.353 0.000 0.749 332 L CB -0.983 40.647 42.059 -0.715 0.000 0.893 332 L HN 0.219 nan 8.230 nan 0.000 0.432 333 G N -0.247 108.418 108.800 -0.224 0.000 2.476 333 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 333 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 333 G C 1.731 176.667 174.900 0.059 0.000 1.164 333 G CA 0.946 46.042 45.100 -0.007 0.000 0.768 333 G HN 0.499 nan 8.290 nan 0.000 0.560 334 A N 0.414 123.243 122.820 0.015 0.000 2.019 334 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 334 A C 2.403 180.001 177.584 0.024 0.000 1.164 334 A CA 1.731 53.779 52.037 0.018 0.000 0.644 334 A CB -0.327 18.671 19.000 -0.004 0.000 0.805 334 A HN 0.438 nan 8.150 nan 0.000 0.449 335 M N -1.750 117.880 119.600 0.050 0.000 2.562 335 M HA 0.151 4.630 4.480 -0.000 0.000 0.257 335 M C 1.391 177.718 176.300 0.045 0.000 1.099 335 M CA 0.980 56.325 55.300 0.076 0.000 1.099 335 M CB 0.164 32.862 32.600 0.163 0.000 1.427 335 M HN 0.619 nan 8.290 nan 0.000 0.489 336 G N -0.489 108.327 108.800 0.026 0.000 2.175 336 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.182 336 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.182 336 G C -0.431 174.435 174.900 -0.056 0.000 1.003 336 G CA -0.749 44.347 45.100 -0.006 0.000 0.666 336 G HN 0.417 nan 8.290 nan 0.000 0.506 337 Y N 1.749 122.093 120.300 0.073 0.000 2.568 337 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 337 Y C 1.616 177.575 175.900 0.099 0.000 1.245 337 Y CA -0.254 57.896 58.100 0.083 0.000 1.667 337 Y CB 0.732 39.191 38.460 -0.002 0.000 1.568 337 Y HN -0.037 nan 8.280 nan 0.000 0.471 338 K N 1.733 122.278 120.400 0.242 0.000 2.393 338 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 338 K C -0.474 176.332 176.600 0.343 0.000 1.026 338 K CA 0.224 56.654 56.287 0.239 0.000 1.064 338 K CB 0.323 32.880 32.500 0.094 0.000 0.833 338 K HN 0.446 nan 8.250 nan 0.000 0.521 339 F N 1.912 121.985 119.950 0.205 0.000 2.499 339 F HA 0.249 4.776 4.527 0.000 0.000 0.333 339 F C -0.931 175.024 175.800 0.258 0.000 1.138 339 F CA -0.652 57.482 58.000 0.222 0.000 0.945 339 F CB 1.171 40.282 39.000 0.185 0.000 1.181 339 F HN -0.183 nan 8.300 nan 0.000 0.435 340 Q N 6.449 126.044 119.800 -0.342 0.000 2.394 340 Q HA 0.624 4.964 4.340 -0.000 0.000 0.273 340 Q C -1.665 174.047 176.000 -0.481 0.000 1.089 340 Q CA -1.035 54.549 55.803 -0.365 0.000 0.812 340 Q CB 3.159 31.777 28.738 -0.199 0.000 1.353 340 Q HN 0.616 nan 8.270 nan 0.000 0.438 341 F N -1.322 118.301 119.950 -0.546 0.000 2.615 341 F HA 0.562 5.089 4.527 -0.000 0.000 0.312 341 F C -1.186 174.404 175.800 -0.351 0.000 1.119 341 F CA -1.213 56.472 58.000 -0.525 0.000 0.979 341 F CB 0.781 39.309 39.000 -0.788 0.000 1.266 341 F HN 0.349 nan 8.300 nan 0.000 0.444 342 I N 3.953 124.458 120.570 -0.108 0.000 2.281 342 I HA 0.101 4.271 4.170 -0.000 0.000 0.293 342 I C 1.219 177.372 176.117 0.060 0.000 1.085 342 I CA -0.126 61.118 61.300 -0.094 0.000 1.257 342 I CB 1.347 39.284 38.000 -0.105 0.000 1.430 342 I HN 0.993 nan 8.210 nan 0.000 0.489 343 T N 4.151 118.748 114.554 0.071 0.000 2.607 343 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 343 T C 1.183 176.050 174.700 0.278 0.000 1.049 343 T CA 1.202 63.480 62.100 0.296 0.000 1.162 343 T CB -0.229 68.795 68.868 0.260 0.000 0.863 343 T HN 0.521 nan 8.240 nan 0.000 0.424 344 L N 1.025 122.304 121.223 0.094 0.000 2.783 344 L HA 0.521 4.861 4.340 -0.000 0.000 0.236 344 L C 2.562 179.570 176.870 0.230 0.000 1.225 344 L CA -0.104 54.779 54.840 0.072 0.000 1.026 344 L CB -0.516 41.390 42.059 -0.255 0.000 1.314 344 L HN 0.327 nan 8.230 nan 0.000 0.489 345 A N 0.933 123.865 122.820 0.186 0.000 1.883 345 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 345 A C 2.376 180.074 177.584 0.190 0.000 1.186 345 A CA 1.938 54.069 52.037 0.156 0.000 0.624 345 A CB -0.903 18.158 19.000 0.101 0.000 0.822 345 A HN 0.467 nan 8.150 nan 0.000 0.444 346 G N -1.224 107.697 108.800 0.201 0.000 2.440 346 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 346 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 346 G C 1.511 176.531 174.900 0.199 0.000 1.154 346 G CA 1.254 46.465 45.100 0.185 0.000 0.767 346 G HN 0.568 nan 8.290 nan 0.000 0.552 347 F N 0.792 120.798 119.950 0.092 0.000 2.113 347 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 347 F C 2.742 178.521 175.800 -0.034 0.000 1.103 347 F CA 1.840 59.869 58.000 0.048 0.000 1.248 347 F CB -0.212 38.831 39.000 0.071 0.000 0.999 347 F HN 0.164 nan 8.300 nan 0.000 0.475 348 H N -0.341 118.854 119.070 0.209 0.000 2.353 348 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 348 H C 2.260 177.597 175.328 0.015 0.000 1.090 348 H CA 1.655 57.742 56.048 0.064 0.000 1.327 348 H CB -0.493 29.326 29.762 0.095 0.000 1.383 348 H HN 0.330 nan 8.280 nan 0.000 0.508 349 Q N 1.287 121.174 119.800 0.145 0.000 2.050 349 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 349 Q C 2.634 178.685 176.000 0.084 0.000 0.980 349 Q CA 1.022 56.899 55.803 0.124 0.000 0.840 349 Q CB -0.698 28.098 28.738 0.098 0.000 0.898 349 Q HN 0.471 nan 8.270 nan 0.000 0.424 350 L N 0.715 121.945 121.223 0.012 0.000 2.012 350 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 350 L C 1.932 178.758 176.870 -0.073 0.000 1.073 350 L CA 1.621 56.444 54.840 -0.029 0.000 0.748 350 L CB -0.343 41.691 42.059 -0.042 0.000 0.891 350 L HN 0.222 nan 8.230 nan 0.000 0.431 351 N N -1.272 117.312 118.700 -0.193 0.000 2.250 351 N HA -0.208 4.532 4.740 -0.000 0.000 0.181 351 N C 1.807 177.311 175.510 -0.010 0.000 1.017 351 N CA 1.421 54.350 53.050 -0.200 0.000 0.866 351 N CB -0.229 37.942 38.487 -0.527 0.000 0.985 351 N HN 0.438 nan 8.380 nan 0.000 0.429 352 Y N 1.839 122.105 120.300 -0.057 0.000 2.145 352 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 352 Y C 2.409 178.358 175.900 0.082 0.000 1.145 352 Y CA 1.898 60.017 58.100 0.032 0.000 1.148 352 Y CB -0.802 37.679 38.460 0.034 0.000 0.981 352 Y HN -0.052 nan 8.280 nan 0.000 0.507 353 G N 0.166 108.942 108.800 -0.040 0.000 2.418 353 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 353 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 353 G C 1.574 176.394 174.900 -0.133 0.000 1.158 353 G CA 1.241 46.264 45.100 -0.127 0.000 0.771 353 G HN 0.459 nan 8.290 nan 0.000 0.545 354 M N -0.329 119.234 119.600 -0.062 0.000 2.288 354 M HA 0.271 4.751 4.480 -0.000 0.000 0.266 354 M C 2.030 178.306 176.300 -0.040 0.000 1.072 354 M CA 0.640 55.910 55.300 -0.049 0.000 1.132 354 M CB -0.627 31.957 32.600 -0.027 0.000 1.386 354 M HN 0.207 nan 8.290 nan 0.000 0.432 355 F N 0.872 120.737 119.950 -0.142 0.000 2.095 355 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 355 F C 2.032 177.745 175.800 -0.146 0.000 1.104 355 F CA 1.921 59.850 58.000 -0.118 0.000 1.232 355 F CB -0.151 38.789 39.000 -0.101 0.000 0.987 355 F HN 0.158 nan 8.300 nan 0.000 0.475 356 E N 0.222 120.329 120.200 -0.156 0.000 2.072 356 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 356 E C 2.190 178.673 176.600 -0.195 0.000 0.982 356 E CA 0.960 57.222 56.400 -0.229 0.000 0.803 356 E CB -0.829 28.655 29.700 -0.360 0.000 0.755 356 E HN 0.405 nan 8.360 nan 0.000 0.453 357 L N 1.249 122.377 121.223 -0.159 0.000 1.989 357 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 357 L C 2.226 179.053 176.870 -0.072 0.000 1.071 357 L CA 2.280 57.065 54.840 -0.093 0.000 0.749 357 L CB -0.921 41.096 42.059 -0.070 0.000 0.890 357 L HN 0.047 nan 8.230 nan 0.000 0.431 358 A N -0.760 121.985 122.820 -0.125 0.000 1.933 358 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 358 A C 2.458 179.981 177.584 -0.101 0.000 1.175 358 A CA 1.810 53.797 52.037 -0.083 0.000 0.628 358 A CB -0.590 18.331 19.000 -0.133 0.000 0.814 358 A HN 0.468 nan 8.150 nan 0.000 0.444 359 R N -0.311 120.022 120.500 -0.279 0.000 2.075 359 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 359 R C 2.204 178.436 176.300 -0.113 0.000 1.126 359 R CA 1.718 57.651 56.100 -0.278 0.000 0.963 359 R CB -0.965 29.073 30.300 -0.436 0.000 0.858 359 R HN 0.426 nan 8.270 nan 0.000 0.435 360 G N -1.015 107.745 108.800 -0.067 0.000 2.418 360 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 360 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 360 G C 1.296 176.230 174.900 0.057 0.000 1.158 360 G CA 0.827 45.924 45.100 -0.005 0.000 0.771 360 G HN 0.423 nan 8.290 nan 0.000 0.545 361 Y N 1.447 121.711 120.300 -0.060 0.000 2.181 361 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 361 Y C 2.753 178.625 175.900 -0.046 0.000 1.146 361 Y CA 2.008 60.087 58.100 -0.036 0.000 1.164 361 Y CB -0.238 38.202 38.460 -0.033 0.000 0.982 361 Y HN 0.221 nan 8.280 nan 0.000 0.515 362 K N -0.070 120.300 120.400 -0.049 0.000 2.063 362 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 362 K C 1.909 178.435 176.600 -0.123 0.000 1.048 362 K CA 2.128 58.337 56.287 -0.130 0.000 0.928 362 K CB -0.442 32.009 32.500 -0.082 0.000 0.713 362 K HN 0.403 nan 8.250 nan 0.000 0.442 363 D N -0.056 120.296 120.400 -0.079 0.000 2.103 363 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 363 D C 1.112 177.376 176.300 -0.061 0.000 0.978 363 D CA 1.195 55.160 54.000 -0.059 0.000 0.829 363 D CB 0.236 41.014 40.800 -0.038 0.000 0.981 363 D HN 0.351 nan 8.370 nan 0.000 0.464 364 R N -0.855 119.612 120.500 -0.056 0.000 2.582 364 R HA 0.262 4.602 4.340 -0.000 0.000 0.453 364 R C 0.122 176.397 176.300 -0.042 0.000 0.969 364 R CA -0.325 55.749 56.100 -0.043 0.000 1.113 364 R CB -0.005 30.287 30.300 -0.013 0.000 1.507 364 R HN -0.085 nan 8.270 nan 0.000 0.587 365 Q N 0.152 119.878 119.800 -0.123 0.000 1.802 365 Q HA -0.265 4.075 4.340 -0.000 0.000 0.387 365 Q C 1.101 177.176 176.000 0.125 0.000 0.822 365 Q CA 2.339 58.041 55.803 -0.168 0.000 0.840 365 Q CB -1.128 27.500 28.738 -0.183 0.000 3.553 365 Q HN 0.191 nan 8.270 nan 0.000 0.735 366 M N -0.335 119.341 119.600 0.126 0.000 2.358 366 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 366 M C 2.001 178.401 176.300 0.167 0.000 1.064 366 M CA 1.980 57.397 55.300 0.195 0.000 1.093 366 M CB -1.536 31.146 32.600 0.137 0.000 1.401 366 M HN 0.602 nan 8.290 nan 0.000 0.440 367 A N 0.388 123.270 122.820 0.104 0.000 1.902 367 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 367 A C 2.479 180.108 177.584 0.075 0.000 1.181 367 A CA 2.082 54.162 52.037 0.073 0.000 0.623 367 A CB -0.866 18.159 19.000 0.041 0.000 0.818 367 A HN 0.459 nan 8.150 nan 0.000 0.443 368 A N -1.597 121.283 122.820 0.100 0.000 1.883 368 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 368 A C 2.188 179.818 177.584 0.078 0.000 1.186 368 A CA 1.743 53.832 52.037 0.086 0.000 0.624 368 A CB -0.846 18.227 19.000 0.122 0.000 0.822 368 A HN 0.723 nan 8.150 nan 0.000 0.444 369 Y N 0.142 120.475 120.300 0.055 0.000 2.242 369 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 369 Y C 2.949 178.854 175.900 0.008 0.000 1.137 369 Y CA 1.623 59.729 58.100 0.010 0.000 1.181 369 Y CB -0.212 38.249 38.460 0.002 0.000 0.989 369 Y HN 0.330 nan 8.280 nan 0.000 0.527 370 S N -0.056 115.673 115.700 0.050 0.000 2.382 370 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 370 S C 1.791 176.341 174.600 -0.083 0.000 1.027 370 S CA 1.744 59.944 58.200 0.001 0.000 0.991 370 S CB -0.315 62.927 63.200 0.069 0.000 0.823 370 S HN 0.651 nan 8.310 nan 0.000 0.469 371 E N 0.306 120.462 120.200 -0.075 0.000 2.085 371 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 371 E C 2.007 178.512 176.600 -0.158 0.000 0.994 371 E CA 1.351 57.701 56.400 -0.083 0.000 0.801 371 E CB -0.268 29.401 29.700 -0.051 0.000 0.743 371 E HN 0.388 nan 8.360 nan 0.000 0.453 372 L N 1.321 122.382 121.223 -0.271 0.000 1.989 372 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 372 L C 2.343 178.986 176.870 -0.378 0.000 1.071 372 L CA 1.972 56.602 54.840 -0.349 0.000 0.749 372 L CB -0.667 41.090 42.059 -0.503 0.000 0.890 372 L HN 0.100 nan 8.230 nan 0.000 0.431 373 Q N -1.452 118.054 119.800 -0.489 0.000 2.096 373 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 373 Q C 2.182 177.943 176.000 -0.398 0.000 0.982 373 Q CA 1.793 57.324 55.803 -0.453 0.000 0.850 373 Q CB -0.031 28.506 28.738 -0.335 0.000 0.901 373 Q HN 0.589 nan 8.270 nan 0.000 0.422 374 Q N -0.363 119.355 119.800 -0.138 0.000 2.046 374 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 374 Q C 2.056 178.065 176.000 0.015 0.000 0.975 374 Q CA 1.395 57.234 55.803 0.061 0.000 0.836 374 Q CB -0.477 28.307 28.738 0.076 0.000 0.896 374 Q HN 0.475 nan 8.270 nan 0.000 0.428 375 A N 1.407 124.184 122.820 -0.072 0.000 1.892 375 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 375 A C 2.021 179.539 177.584 -0.111 0.000 1.188 375 A CA 1.812 53.800 52.037 -0.082 0.000 0.631 375 A CB -0.584 18.347 19.000 -0.115 0.000 0.822 375 A HN 0.433 nan 8.150 nan 0.000 0.447 376 E N -1.132 118.954 120.200 -0.189 0.000 2.049 376 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 376 E C 1.770 178.412 176.600 0.069 0.000 1.007 376 E CA 1.529 57.829 56.400 -0.166 0.000 0.809 376 E CB -0.373 29.254 29.700 -0.123 0.000 0.749 376 E HN 0.644 nan 8.360 nan 0.000 0.450 377 F N 0.753 120.766 119.950 0.105 0.000 2.091 377 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 377 F C 2.465 178.309 175.800 0.074 0.000 1.103 377 F CA 1.125 59.189 58.000 0.107 0.000 1.228 377 F CB -1.062 37.974 39.000 0.061 0.000 0.984 377 F HN 0.008 nan 8.300 nan 0.000 0.477 378 A N -0.423 122.530 122.820 0.223 0.000 2.070 378 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 378 A C 2.264 179.902 177.584 0.089 0.000 1.159 378 A CA 1.457 53.566 52.037 0.120 0.000 0.656 378 A CB -1.072 17.967 19.000 0.065 0.000 0.800 378 A HN 0.284 nan 8.150 nan 0.000 0.453 379 A N -0.553 122.315 122.820 0.081 0.000 2.218 379 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 379 A C 1.653 179.340 177.584 0.172 0.000 1.168 379 A CA 0.731 52.805 52.037 0.062 0.000 0.804 379 A CB -0.260 18.679 19.000 -0.102 0.000 0.834 379 A HN 0.605 nan 8.150 nan 0.000 0.482 380 E N 0.242 120.575 120.200 0.222 0.000 2.153 380 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 380 E C 2.229 178.913 176.600 0.140 0.000 0.988 380 E CA 0.883 57.414 56.400 0.218 0.000 0.811 380 E CB -0.231 29.607 29.700 0.230 0.000 0.746 380 E HN 0.633 nan 8.360 nan 0.000 0.466 381 A N 1.577 124.463 122.820 0.109 0.000 1.940 381 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 381 A C 1.799 179.423 177.584 0.066 0.000 1.176 381 A CA 1.783 53.864 52.037 0.073 0.000 0.631 381 A CB -0.279 18.754 19.000 0.056 0.000 0.814 381 A HN 0.098 nan 8.150 nan 0.000 0.446 382 D N -2.315 118.130 120.400 0.075 0.000 2.340 382 D HA 0.283 4.923 4.640 -0.000 0.000 0.220 382 D C 1.140 177.489 176.300 0.082 0.000 1.039 382 D CA 1.181 55.219 54.000 0.063 0.000 0.866 382 D CB 0.020 40.850 40.800 0.050 0.000 0.913 382 D HN 0.533 nan 8.370 nan 0.000 0.523 383 G N -0.598 108.267 108.800 0.108 0.000 2.192 383 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.193 383 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.193 383 G C -0.045 174.949 174.900 0.156 0.000 0.999 383 G CA -0.144 45.021 45.100 0.108 0.000 0.659 383 G HN 0.338 nan 8.290 nan 0.000 0.503 384 Y N 2.441 122.775 120.300 0.056 0.000 2.425 384 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 384 Y C 1.661 177.604 175.900 0.071 0.000 1.157 384 Y CA 1.330 59.466 58.100 0.060 0.000 1.372 384 Y CB 1.404 39.894 38.460 0.050 0.000 1.253 384 Y HN 0.276 nan 8.280 nan 0.000 0.536 385 T N 0.572 114.854 114.554 -0.454 0.000 2.958 385 T HA 0.228 4.578 4.350 -0.000 0.000 0.256 385 T C 1.547 175.959 174.700 -0.481 0.000 0.983 385 T CA 0.303 62.212 62.100 -0.318 0.000 0.924 385 T CB -0.173 68.615 68.868 -0.134 0.000 1.136 385 T HN 0.582 nan 8.240 nan 0.000 0.506 386 A N 1.975 124.242 122.820 -0.921 0.000 2.225 386 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 386 A C 2.275 179.689 177.584 -0.282 0.000 1.164 386 A CA 1.581 53.294 52.037 -0.539 0.000 0.710 386 A CB -1.368 17.368 19.000 -0.440 0.000 0.780 386 A HN 0.568 nan 8.150 nan 0.000 0.473 387 T N 0.581 114.990 114.554 -0.241 0.000 2.720 387 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 387 T C 0.964 175.532 174.700 -0.220 0.000 1.037 387 T CA 1.350 63.440 62.100 -0.016 0.000 1.144 387 T CB -0.242 68.721 68.868 0.159 0.000 0.864 387 T HN 0.523 nan 8.240 nan 0.000 0.444 388 K N 2.767 123.015 120.400 -0.253 0.000 2.187 388 K HA 0.097 4.417 4.320 -0.000 0.000 0.242 388 K C 1.245 177.649 176.600 -0.327 0.000 1.179 388 K CA -0.182 55.849 56.287 -0.428 0.000 1.097 388 K CB -0.030 32.329 32.500 -0.236 0.000 1.634 388 K HN 0.697 nan 8.250 nan 0.000 0.335 389 H N 0.350 119.271 119.070 -0.247 0.000 2.457 389 H HA -0.067 4.489 4.556 -0.000 0.000 0.294 389 H C 0.860 176.112 175.328 -0.128 0.000 1.064 389 H CA 0.390 56.343 56.048 -0.159 0.000 1.330 389 H CB 0.406 30.098 29.762 -0.116 0.000 1.395 389 H HN 0.398 nan 8.280 nan 0.000 0.541 390 Q N 1.470 121.264 119.800 -0.010 0.000 2.049 390 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 390 Q C 2.520 178.518 176.000 -0.003 0.000 0.971 390 Q CA 0.981 56.807 55.803 0.038 0.000 0.833 390 Q CB -0.347 28.384 28.738 -0.011 0.000 0.896 390 Q HN 0.533 nan 8.270 nan 0.000 0.434 391 R N 1.118 121.585 120.500 -0.055 0.000 2.081 391 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 391 R C 1.982 178.261 176.300 -0.036 0.000 1.131 391 R CA 1.639 57.719 56.100 -0.034 0.000 0.960 391 R CB -0.035 30.235 30.300 -0.049 0.000 0.856 391 R HN 0.115 nan 8.270 nan 0.000 0.436 392 E N 0.183 120.348 120.200 -0.057 0.000 2.118 392 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 392 E C 1.636 178.193 176.600 -0.072 0.000 0.992 392 E CA 1.696 58.050 56.400 -0.078 0.000 0.804 392 E CB 0.123 29.773 29.700 -0.083 0.000 0.741 392 E HN 0.388 nan 8.360 nan 0.000 0.458 393 V N -3.873 116.025 119.914 -0.027 0.000 3.647 393 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 393 V C 1.200 177.321 176.094 0.045 0.000 1.314 393 V CA 0.481 62.773 62.300 -0.014 0.000 1.125 393 V CB 0.012 31.831 31.823 -0.008 0.000 0.907 393 V HN 0.288 nan 8.190 nan 0.000 0.434 394 G N 0.127 108.966 108.800 0.066 0.000 2.135 394 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.183 394 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.183 394 G C 0.431 175.518 174.900 0.310 0.000 1.004 394 G CA 0.388 45.594 45.100 0.177 0.000 0.677 394 G HN 0.468 nan 8.290 nan 0.000 0.512 395 T N 0.152 114.815 114.554 0.181 0.000 2.788 395 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 395 T C 2.554 177.348 174.700 0.157 0.000 1.044 395 T CA 2.158 64.356 62.100 0.163 0.000 1.139 395 T CB -0.306 68.608 68.868 0.077 0.000 0.867 395 T HN 0.933 nan 8.240 nan 0.000 0.454 396 G N 0.063 108.933 108.800 0.116 0.000 2.402 396 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 396 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 396 G C 1.367 176.323 174.900 0.092 0.000 1.162 396 G CA 0.630 45.779 45.100 0.082 0.000 0.777 396 G HN 0.554 nan 8.290 nan 0.000 0.539 397 Y N 0.631 120.924 120.300 -0.012 0.000 2.181 397 Y HA -0.014 4.536 4.550 -0.000 0.000 0.288 397 Y C 2.249 178.051 175.900 -0.162 0.000 1.146 397 Y CA 1.384 59.413 58.100 -0.119 0.000 1.164 397 Y CB -0.279 38.053 38.460 -0.213 0.000 0.982 397 Y HN 0.154 nan 8.280 nan 0.000 0.515 398 F N 0.498 120.414 119.950 -0.057 0.000 2.325 398 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 398 F C 2.055 177.774 175.800 -0.134 0.000 1.090 398 F CA 1.395 59.309 58.000 -0.143 0.000 1.392 398 F CB -0.432 38.565 39.000 -0.004 0.000 1.053 398 F HN 0.060 nan 8.300 nan 0.000 0.521 399 D N 0.272 120.713 120.400 0.068 0.000 2.104 399 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 399 D C 2.373 178.639 176.300 -0.057 0.000 0.994 399 D CA 1.553 55.561 54.000 0.013 0.000 0.830 399 D CB -0.596 40.216 40.800 0.020 0.000 0.959 399 D HN 0.203 nan 8.370 nan 0.000 0.452 400 A N 0.315 123.064 122.820 -0.118 0.000 1.972 400 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 400 A C 2.470 179.923 177.584 -0.218 0.000 1.169 400 A CA 1.101 53.045 52.037 -0.155 0.000 0.635 400 A CB -0.589 18.311 19.000 -0.166 0.000 0.810 400 A HN 0.159 nan 8.150 nan 0.000 0.446 401 V N -0.326 119.387 119.914 -0.334 0.000 2.358 401 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 401 V C 2.757 178.779 176.094 -0.121 0.000 1.047 401 V CA 2.269 64.392 62.300 -0.294 0.000 1.035 401 V CB -0.783 30.807 31.823 -0.389 0.000 0.658 401 V HN 0.554 nan 8.190 nan 0.000 0.452 402 S N 0.078 115.740 115.700 -0.064 0.000 2.368 402 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 402 S C 1.902 176.483 174.600 -0.031 0.000 1.030 402 S CA 1.459 59.646 58.200 -0.023 0.000 0.999 402 S CB -0.336 62.865 63.200 0.001 0.000 0.844 402 S HN 0.459 nan 8.310 nan 0.000 0.459 403 L N 0.919 122.117 121.223 -0.042 0.000 2.093 403 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 403 L C 2.740 179.588 176.870 -0.038 0.000 1.085 403 L CA 1.071 55.891 54.840 -0.035 0.000 0.755 403 L CB -0.621 41.418 42.059 -0.034 0.000 0.904 403 L HN 0.315 nan 8.230 nan 0.000 0.435 404 A N 0.378 123.165 122.820 -0.055 0.000 1.898 404 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 404 A C 2.210 179.773 177.584 -0.035 0.000 1.181 404 A CA 1.355 53.363 52.037 -0.048 0.000 0.620 404 A CB -0.625 18.335 19.000 -0.067 0.000 0.819 404 A HN 0.316 nan 8.150 nan 0.000 0.442 405 I N 0.272 120.820 120.570 -0.036 0.000 2.208 405 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 405 I C 2.317 178.425 176.117 -0.015 0.000 1.097 405 I CA 1.899 63.187 61.300 -0.021 0.000 1.363 405 I CB -0.283 37.708 38.000 -0.014 0.000 1.051 405 I HN 0.533 nan 8.210 nan 0.000 0.413 406 T N -2.191 112.354 114.554 -0.015 0.000 3.145 406 T HA 0.352 4.702 4.350 -0.000 0.000 0.255 406 T C 1.327 176.021 174.700 -0.011 0.000 1.039 406 T CA 0.191 62.285 62.100 -0.011 0.000 0.928 406 T CB 0.264 69.127 68.868 -0.008 0.000 1.029 406 T HN 0.527 nan 8.240 nan 0.000 0.554 407 G N 0.889 109.681 108.800 -0.013 0.000 2.258 407 G HA2 0.065 4.025 3.960 -0.000 0.000 0.274 407 G HA3 0.065 4.025 3.960 -0.000 0.000 0.274 407 G C 1.057 175.950 174.900 -0.011 0.000 1.021 407 G CA 0.339 45.432 45.100 -0.012 0.000 0.798 407 G HN 1.857 nan 8.290 nan 0.000 0.507 408 G N -2.174 106.619 108.800 -0.013 0.000 2.159 408 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.227 408 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.227 408 G C 0.607 175.502 174.900 -0.008 0.000 0.986 408 G CA 0.895 45.988 45.100 -0.011 0.000 0.651 408 G HN 0.949 nan 8.290 nan 0.000 0.523 409 Q N 0.346 120.141 119.800 -0.007 0.000 2.175 409 Q HA 0.325 4.665 4.340 -0.000 0.000 0.225 409 Q C 0.746 176.744 176.000 -0.004 0.000 0.837 409 Q CA 0.299 56.099 55.803 -0.005 0.000 1.032 409 Q CB 1.018 29.754 28.738 -0.004 0.000 1.137 409 Q HN 0.450 nan 8.270 nan 0.000 0.483 410 S N 0.070 115.767 115.700 -0.004 0.000 2.528 410 S HA 0.159 4.629 4.470 -0.000 0.000 0.277 410 S C 1.075 175.675 174.600 -0.001 0.000 1.297 410 S CA -0.145 58.054 58.200 -0.002 0.000 1.052 410 S CB 0.762 63.961 63.200 -0.002 0.000 0.917 410 S HN 0.231 nan 8.310 nan 0.000 0.492 411 S N 2.566 118.266 115.700 0.000 0.000 2.470 411 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 411 S C 1.499 176.100 174.600 0.002 0.000 1.006 411 S CA 0.901 59.102 58.200 0.001 0.000 0.934 411 S CB -0.044 63.157 63.200 0.001 0.000 0.778 411 S HN 0.939 nan 8.310 nan 0.000 0.517 412 T N 1.688 116.243 114.554 0.002 0.000 3.264 412 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 412 T C 0.428 175.132 174.700 0.005 0.000 0.976 412 T CA -0.475 61.626 62.100 0.003 0.000 0.908 412 T CB -0.635 68.233 68.868 0.001 0.000 1.082 412 T HN 0.311 nan 8.240 nan 0.000 0.567 413 T N -1.435 113.123 114.554 0.007 0.000 2.899 413 T HA 0.675 5.024 4.350 -0.000 0.000 0.295 413 T C 1.430 176.138 174.700 0.013 0.000 1.033 413 T CA -0.292 61.814 62.100 0.011 0.000 1.084 413 T CB 1.485 70.358 68.868 0.009 0.000 0.979 413 T HN 0.239 nan 8.240 nan 0.000 0.532 414 A N 2.099 124.931 122.820 0.018 0.000 1.924 414 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 414 A C 2.323 179.919 177.584 0.020 0.000 1.198 414 A CA 0.161 52.209 52.037 0.019 0.000 0.657 414 A CB -0.413 18.600 19.000 0.022 0.000 0.852 414 A HN 0.742 nan 8.150 nan 0.000 0.454 415 M N 0.232 119.845 119.600 0.021 0.000 2.236 415 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 415 M C 2.566 178.877 176.300 0.018 0.000 1.070 415 M CA 1.811 57.122 55.300 0.018 0.000 1.137 415 M CB -1.275 31.335 32.600 0.017 0.000 1.378 415 M HN 0.517 nan 8.290 nan 0.000 0.426 416 K N 0.999 121.410 120.400 0.017 0.000 2.074 416 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 416 K C 1.486 178.099 176.600 0.021 0.000 1.048 416 K CA 1.823 58.120 56.287 0.017 0.000 0.926 416 K CB -1.016 31.492 32.500 0.014 0.000 0.713 416 K HN 0.647 nan 8.250 nan 0.000 0.444 417 E N 0.840 121.053 120.200 0.021 0.000 2.499 417 E HA 0.092 4.442 4.350 -0.000 0.000 0.199 417 E C -0.015 176.604 176.600 0.031 0.000 1.016 417 E CA 0.063 56.477 56.400 0.025 0.000 0.933 417 E CB 0.423 30.135 29.700 0.020 0.000 1.050 417 E HN 0.638 nan 8.360 nan 0.000 0.462 418 S N 0.346 116.065 115.700 0.032 0.000 2.600 418 S HA 0.017 4.487 4.470 -0.000 0.000 0.265 418 S C 1.497 176.133 174.600 0.060 0.000 1.325 418 S CA -0.028 58.195 58.200 0.039 0.000 1.002 418 S CB 1.266 64.480 63.200 0.024 0.000 0.921 418 S HN 0.180 nan 8.310 nan 0.000 0.554 419 T N -2.184 112.418 114.554 0.081 0.000 3.023 419 T HA -0.018 4.331 4.350 -0.000 0.000 0.266 419 T C 1.407 176.233 174.700 0.210 0.000 1.093 419 T CA 0.956 63.136 62.100 0.133 0.000 1.129 419 T CB -0.542 68.417 68.868 0.152 0.000 0.899 419 T HN 0.788 nan 8.240 nan 0.000 0.491 420 E N 1.249 121.508 120.200 0.098 0.000 2.051 420 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 420 E C 2.026 178.715 176.600 0.148 0.000 0.991 420 E CA 1.696 58.100 56.400 0.008 0.000 0.799 420 E CB -0.403 29.151 29.700 -0.245 0.000 0.748 420 E HN 0.518 nan 8.360 nan 0.000 0.449 421 T N 0.140 114.744 114.554 0.084 0.000 2.821 421 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 421 T C 1.723 176.482 174.700 0.098 0.000 1.046 421 T CA 1.128 63.275 62.100 0.078 0.000 1.139 421 T CB -0.155 68.740 68.868 0.045 0.000 0.871 421 T HN 0.333 nan 8.240 nan 0.000 0.454 422 A N 1.025 123.910 122.820 0.108 0.000 1.935 422 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 422 A C 2.104 179.736 177.584 0.080 0.000 1.178 422 A CA 0.781 52.867 52.037 0.082 0.000 0.640 422 A CB -0.193 18.847 19.000 0.067 0.000 0.825 422 A HN 0.494 nan 8.150 nan 0.000 0.447 423 Q N -2.086 117.803 119.800 0.147 0.000 2.281 423 Q HA 0.255 4.595 4.340 -0.000 0.000 0.215 423 Q C -0.673 175.232 176.000 -0.159 0.000 0.867 423 Q CA 0.034 55.838 55.803 0.002 0.000 0.940 423 Q CB 0.482 29.199 28.738 -0.035 0.000 1.111 423 Q HN 0.688 nan 8.270 nan 0.000 0.513 424 F N 0.982 120.942 119.950 0.017 0.000 2.627 424 F HA 0.374 4.901 4.527 -0.000 0.000 0.329 424 F C 0.581 176.376 175.800 -0.009 0.000 1.378 424 F CA -0.716 57.297 58.000 0.022 0.000 1.134 424 F CB 0.405 39.451 39.000 0.078 0.000 1.229 424 F HN -0.198 nan 8.300 nan 0.000 0.537 425 K N 0.000 120.443 120.400 0.072 0.000 2.780 425 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 425 K CA 0.000 56.311 56.287 0.039 0.000 0.838 425 K CB 0.000 32.514 32.500 0.023 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543