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 3dmt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.714 nan 4.420 nan 0.000 0.281 2 P C -0.314 176.989 177.300 0.005 0.000 1.252 2 P CA -0.476 62.616 63.100 -0.014 0.000 0.778 2 P CB 0.671 32.371 31.700 -0.001 0.000 0.895 3 I N 0.502 121.059 120.570 -0.022 0.000 2.396 3 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 3 I C -0.377 175.767 176.117 0.046 0.000 0.999 3 I CA -0.716 60.593 61.300 0.015 0.000 1.310 3 I CB 0.989 38.922 38.000 -0.112 0.000 1.404 3 I HN 0.008 nan 8.210 nan 0.000 0.496 4 K N 6.941 127.417 120.400 0.126 0.000 2.267 4 K HA 0.443 4.762 4.320 -0.001 0.000 0.282 4 K C -0.783 175.883 176.600 0.110 0.000 1.078 4 K CA -0.480 55.871 56.287 0.107 0.000 0.903 4 K CB 1.724 34.281 32.500 0.095 0.000 1.111 4 K HN 0.525 nan 8.250 nan 0.000 0.475 5 V N 1.163 121.113 119.914 0.061 0.000 2.667 5 V HA 0.677 4.796 4.120 -0.001 0.000 0.308 5 V C 0.448 176.533 176.094 -0.015 0.000 1.048 5 V CA -0.857 61.447 62.300 0.008 0.000 0.928 5 V CB 2.125 33.934 31.823 -0.024 0.000 1.004 5 V HN 0.881 nan 8.190 nan 0.000 0.444 6 G N 3.105 111.802 108.800 -0.171 0.000 2.617 6 G HA2 0.723 4.683 3.960 -0.001 0.000 0.306 6 G HA3 0.723 4.683 3.960 -0.001 0.000 0.306 6 G C -1.268 173.561 174.900 -0.119 0.000 1.360 6 G CA -0.503 44.500 45.100 -0.161 0.000 0.983 6 G HN 0.583 nan 8.290 nan 0.000 0.496 7 I N 2.299 122.942 120.570 0.123 0.000 2.359 7 I HA 0.212 4.382 4.170 -0.001 0.000 0.284 7 I C 0.053 176.345 176.117 0.292 0.000 1.018 7 I CA -0.628 60.782 61.300 0.183 0.000 1.173 7 I CB 1.528 39.711 38.000 0.305 0.000 1.326 7 I HN 0.405 nan 8.210 nan 0.000 0.462 8 N N 6.236 125.104 118.700 0.280 0.000 2.469 8 N HA 0.324 5.063 4.740 -0.001 0.000 0.239 8 N C -0.013 175.702 175.510 0.343 0.000 1.053 8 N CA 0.112 53.392 53.050 0.383 0.000 0.937 8 N CB 0.802 39.572 38.487 0.471 0.000 1.163 8 N HN 0.959 nan 8.380 nan 0.000 0.509 9 G N 3.590 112.598 108.800 0.347 0.000 2.698 9 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.360 9 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.360 9 G C -0.659 174.424 174.900 0.305 0.000 1.005 9 G CA -0.797 44.480 45.100 0.294 0.000 1.293 9 G HN 0.549 nan 8.290 nan 0.000 0.590 10 F N 2.806 122.829 119.950 0.121 0.000 2.733 10 F HA 0.502 5.028 4.527 -0.001 0.000 0.344 10 F C 1.200 176.989 175.800 -0.018 0.000 1.179 10 F CA 0.151 58.196 58.000 0.075 0.000 1.316 10 F CB -0.112 38.995 39.000 0.178 0.000 1.577 10 F HN 0.537 nan 8.300 nan 0.000 0.591 11 G N 0.731 109.491 108.800 -0.067 0.000 2.857 11 G HA2 0.195 4.154 3.960 -0.001 0.000 0.217 11 G HA3 0.195 4.154 3.960 -0.001 0.000 0.217 11 G C 0.962 175.774 174.900 -0.146 0.000 1.357 11 G CA -0.484 44.557 45.100 -0.098 0.000 1.033 11 G HN 0.075 nan 8.290 nan 0.000 0.571 12 R N -0.598 119.865 120.500 -0.061 0.000 2.162 12 R HA -0.157 4.182 4.340 -0.001 0.000 0.245 12 R C 2.293 178.563 176.300 -0.050 0.000 1.129 12 R CA 1.431 57.517 56.100 -0.025 0.000 0.940 12 R CB -1.137 29.191 30.300 0.048 0.000 0.875 12 R HN 0.452 nan 8.270 nan 0.000 0.437 13 I N -0.511 120.049 120.570 -0.017 0.000 2.277 13 I HA -0.045 4.125 4.170 -0.001 0.000 0.243 13 I C 2.457 178.547 176.117 -0.044 0.000 1.094 13 I CA 1.391 62.694 61.300 0.005 0.000 1.393 13 I CB -1.816 36.239 38.000 0.091 0.000 1.078 13 I HN 0.250 nan 8.210 nan 0.000 0.417 14 G N 0.567 109.350 108.800 -0.028 0.000 2.517 14 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.222 14 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.222 14 G C 2.001 176.775 174.900 -0.210 0.000 1.109 14 G CA 0.810 45.913 45.100 0.006 0.000 0.746 14 G HN 0.314 nan 8.290 nan 0.000 0.576 15 R N -1.570 118.638 120.500 -0.487 0.000 2.167 15 R HA 0.266 4.606 4.340 -0.001 0.000 0.201 15 R C 2.482 178.551 176.300 -0.385 0.000 1.024 15 R CA -0.003 55.621 56.100 -0.795 0.000 1.053 15 R CB -0.075 29.668 30.300 -0.929 0.000 0.987 15 R HN 0.156 nan 8.270 nan 0.000 0.493 16 M N 0.264 119.691 119.600 -0.289 0.000 2.229 16 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 16 M C 2.088 178.139 176.300 -0.414 0.000 1.063 16 M CA 1.171 56.273 55.300 -0.330 0.000 1.114 16 M CB -0.419 32.023 32.600 -0.263 0.000 1.387 16 M HN 0.004 nan 8.290 nan 0.000 0.420 17 V N -0.054 119.697 119.914 -0.272 0.000 2.287 17 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 17 V C 2.218 178.167 176.094 -0.242 0.000 1.053 17 V CA 1.911 64.053 62.300 -0.263 0.000 1.027 17 V CB -0.835 30.917 31.823 -0.117 0.000 0.646 17 V HN 0.295 nan 8.190 nan 0.000 0.447 18 F N 0.395 120.211 119.950 -0.223 0.000 2.095 18 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 18 F C 2.667 178.329 175.800 -0.230 0.000 1.104 18 F CA 2.476 60.390 58.000 -0.143 0.000 1.232 18 F CB -0.272 38.751 39.000 0.040 0.000 0.987 18 F HN 0.123 nan 8.300 nan 0.000 0.475 19 Q N 0.019 119.677 119.800 -0.236 0.000 2.050 19 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 19 Q C 2.319 178.144 176.000 -0.291 0.000 0.980 19 Q CA 1.580 57.221 55.803 -0.269 0.000 0.840 19 Q CB -0.401 28.154 28.738 -0.305 0.000 0.898 19 Q HN 0.499 nan 8.270 nan 0.000 0.424 20 A N 0.608 123.040 122.820 -0.647 0.000 1.908 20 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 20 A C 1.926 179.167 177.584 -0.572 0.000 1.181 20 A CA 1.320 52.772 52.037 -0.975 0.000 0.627 20 A CB -0.694 17.368 19.000 -1.562 0.000 0.818 20 A HN 0.471 nan 8.150 nan 0.000 0.445 21 L N -1.050 119.875 121.223 -0.496 0.000 2.362 21 L HA -0.068 4.272 4.340 -0.001 0.000 0.219 21 L C 2.073 178.692 176.870 -0.418 0.000 1.134 21 L CA 1.410 55.988 54.840 -0.437 0.000 0.807 21 L CB -0.528 41.239 42.059 -0.488 0.000 0.927 21 L HN 0.514 nan 8.230 nan 0.000 0.447 22 C N -1.729 117.357 119.300 -0.357 0.000 2.469 22 C HA 0.021 4.481 4.460 -0.001 0.000 0.309 22 C C 2.533 177.588 174.990 0.108 0.000 1.385 22 C CA 0.251 59.130 59.018 -0.232 0.000 1.890 22 C CB -0.123 27.545 27.740 -0.120 0.000 2.245 22 C HN 0.626 nan 8.230 nan 0.000 0.530 23 E N 1.340 121.649 120.200 0.182 0.000 2.171 23 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 23 E C 0.717 177.419 176.600 0.170 0.000 0.997 23 E CA 1.652 58.208 56.400 0.260 0.000 0.810 23 E CB -0.204 29.682 29.700 0.311 0.000 0.738 23 E HN 0.540 nan 8.360 nan 0.000 0.467 24 D N -0.616 119.827 120.400 0.072 0.000 2.349 24 D HA 0.050 4.690 4.640 -0.001 0.000 0.224 24 D C 0.990 177.300 176.300 0.017 0.000 1.029 24 D CA 0.940 54.962 54.000 0.037 0.000 0.879 24 D CB 0.352 41.142 40.800 -0.017 0.000 0.906 24 D HN 0.425 nan 8.370 nan 0.000 0.528 25 G N 1.061 109.887 108.800 0.044 0.000 2.160 25 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.251 25 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.251 25 G C 0.943 175.808 174.900 -0.058 0.000 1.008 25 G CA 0.326 45.449 45.100 0.038 0.000 0.724 25 G HN 0.418 nan 8.290 nan 0.000 0.514 26 L N -0.611 120.535 121.223 -0.129 0.000 2.529 26 L HA 0.335 4.674 4.340 -0.001 0.000 0.223 26 L C 1.675 178.397 176.870 -0.246 0.000 1.113 26 L CA -0.178 54.559 54.840 -0.171 0.000 0.861 26 L CB 0.067 42.014 42.059 -0.186 0.000 1.012 26 L HN 0.291 nan 8.230 nan 0.000 0.461 27 L N 1.433 122.460 121.223 -0.327 0.000 2.418 27 L HA 0.151 4.490 4.340 -0.001 0.000 0.274 27 L C 1.161 177.770 176.870 -0.435 0.000 1.135 27 L CA 1.166 55.733 54.840 -0.455 0.000 0.870 27 L CB 0.476 42.213 42.059 -0.536 0.000 1.154 27 L HN 0.467 nan 8.230 nan 0.000 0.462 28 G N 2.741 111.192 108.800 -0.582 0.000 2.284 28 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.230 28 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.230 28 G C 0.759 175.575 174.900 -0.139 0.000 1.021 28 G CA 0.732 45.606 45.100 -0.376 0.000 0.619 28 G HN 0.665 nan 8.290 nan 0.000 0.510 29 T N -1.486 112.986 114.554 -0.136 0.000 3.252 29 T HA 0.354 4.703 4.350 -0.001 0.000 0.233 29 T C 1.767 176.420 174.700 -0.078 0.000 0.975 29 T CA 1.501 63.555 62.100 -0.076 0.000 1.318 29 T CB -0.014 68.819 68.868 -0.058 0.000 1.014 29 T HN 0.311 nan 8.240 nan 0.000 0.418 30 E N 0.919 121.060 120.200 -0.098 0.000 2.158 30 E HA 0.173 4.522 4.350 -0.001 0.000 0.191 30 E C 0.054 176.581 176.600 -0.121 0.000 0.982 30 E CA 0.539 56.880 56.400 -0.097 0.000 0.823 30 E CB -0.038 29.601 29.700 -0.101 0.000 0.766 30 E HN 0.645 nan 8.360 nan 0.000 0.468 31 I N 1.618 122.091 120.570 -0.162 0.000 2.478 31 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 31 I C -1.356 174.634 176.117 -0.213 0.000 1.042 31 I CA -1.008 60.189 61.300 -0.173 0.000 1.067 31 I CB 1.950 39.827 38.000 -0.205 0.000 1.233 31 I HN -0.147 nan 8.210 nan 0.000 0.431 32 D N 6.326 126.668 120.400 -0.097 0.000 2.396 32 D HA 0.229 4.869 4.640 -0.001 0.000 0.225 32 D C -0.199 176.174 176.300 0.121 0.000 1.121 32 D CA -0.155 53.849 54.000 0.007 0.000 0.853 32 D CB 1.994 42.918 40.800 0.207 0.000 1.043 32 D HN 0.045 nan 8.370 nan 0.000 0.500 33 V N 3.584 123.619 119.914 0.201 0.000 2.387 33 V HA 0.000 4.120 4.120 -0.001 0.000 0.260 33 V C 1.554 177.848 176.094 0.332 0.000 1.054 33 V CA -0.206 62.260 62.300 0.276 0.000 0.967 33 V CB 1.064 33.131 31.823 0.406 0.000 1.036 33 V HN 0.384 nan 8.190 nan 0.000 0.481 34 V N 3.939 123.974 119.914 0.202 0.000 2.591 34 V HA 0.241 4.361 4.120 -0.001 0.000 0.249 34 V C 0.973 177.119 176.094 0.087 0.000 1.053 34 V CA 1.510 63.891 62.300 0.135 0.000 1.068 34 V CB 0.021 31.927 31.823 0.138 0.000 0.689 34 V HN 0.940 nan 8.190 nan 0.000 0.462 35 A N -0.184 122.708 122.820 0.121 0.000 2.532 35 A HA 0.625 4.944 4.320 -0.001 0.000 0.296 35 A C -0.979 176.631 177.584 0.042 0.000 1.058 35 A CA -0.295 51.771 52.037 0.049 0.000 0.729 35 A CB 1.467 20.528 19.000 0.101 0.000 1.285 35 A HN 0.469 nan 8.150 nan 0.000 0.396 36 V N 0.303 120.096 119.914 -0.202 0.000 2.630 36 V HA 0.932 5.052 4.120 -0.001 0.000 0.305 36 V C -0.074 175.864 176.094 -0.259 0.000 1.046 36 V CA -0.649 61.478 62.300 -0.290 0.000 0.934 36 V CB 1.314 32.565 31.823 -0.953 0.000 1.003 36 V HN 1.976 nan 8.190 nan 0.000 0.451 37 V N 2.823 122.754 119.914 0.029 0.000 2.525 37 V HA 0.638 4.757 4.120 -0.001 0.000 0.299 37 V C -0.923 175.391 176.094 0.367 0.000 1.034 37 V CA -0.054 62.336 62.300 0.150 0.000 0.863 37 V CB 1.123 33.035 31.823 0.148 0.000 0.999 37 V HN 1.167 nan 8.190 nan 0.000 0.423 38 D N 4.088 124.822 120.400 0.557 0.000 2.636 38 D HA 0.379 5.018 4.640 -0.001 0.000 0.236 38 D C 0.984 177.459 176.300 0.292 0.000 1.176 38 D CA -0.568 53.657 54.000 0.374 0.000 1.081 38 D CB 1.904 42.790 40.800 0.144 0.000 1.213 38 D HN 0.477 nan 8.370 nan 0.000 0.633 39 M N 0.470 120.187 119.600 0.195 0.000 2.065 39 M HA -0.099 4.380 4.480 -0.001 0.000 0.259 39 M C 1.012 177.427 176.300 0.193 0.000 1.071 39 M CA 1.616 57.015 55.300 0.164 0.000 1.109 39 M CB -1.883 30.790 32.600 0.122 0.000 1.313 39 M HN 0.347 nan 8.290 nan 0.000 0.408 40 N N -1.155 117.696 118.700 0.252 0.000 2.418 40 N HA 0.172 4.911 4.740 -0.001 0.000 0.283 40 N C 0.546 176.288 175.510 0.386 0.000 1.267 40 N CA 0.050 53.272 53.050 0.286 0.000 0.975 40 N CB 0.292 38.954 38.487 0.292 0.000 1.167 40 N HN 0.086 nan 8.380 nan 0.000 0.581 41 T N -2.553 112.156 114.554 0.259 0.000 3.132 41 T HA 0.088 4.437 4.350 -0.001 0.000 0.274 41 T C -0.516 174.258 174.700 0.123 0.000 1.011 41 T CA -0.471 61.693 62.100 0.105 0.000 0.899 41 T CB -0.606 68.275 68.868 0.022 0.000 1.089 41 T HN 0.494 nan 8.240 nan 0.000 0.543 42 D N 1.580 122.188 120.400 0.347 0.000 2.435 42 D HA 0.455 5.094 4.640 -0.001 0.000 0.230 42 D C 1.411 177.968 176.300 0.429 0.000 1.215 42 D CA -0.022 54.173 54.000 0.325 0.000 0.947 42 D CB 0.838 41.836 40.800 0.330 0.000 1.048 42 D HN 0.360 nan 8.370 nan 0.000 0.512 43 A N 3.991 126.918 122.820 0.178 0.000 1.948 43 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 43 A C 1.944 179.669 177.584 0.235 0.000 1.177 43 A CA 1.430 53.541 52.037 0.122 0.000 0.636 43 A CB -0.285 18.713 19.000 -0.004 0.000 0.815 43 A HN 0.635 nan 8.150 nan 0.000 0.449 44 E N -1.794 118.543 120.200 0.229 0.000 2.051 44 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 44 E C 1.939 178.755 176.600 0.360 0.000 0.991 44 E CA 1.506 58.053 56.400 0.245 0.000 0.799 44 E CB -0.313 29.498 29.700 0.186 0.000 0.748 44 E HN 0.752 nan 8.360 nan 0.000 0.449 45 Y N 0.402 120.842 120.300 0.234 0.000 2.163 45 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 45 Y C 1.837 177.904 175.900 0.278 0.000 1.136 45 Y CA 1.138 59.379 58.100 0.236 0.000 1.147 45 Y CB -0.605 37.938 38.460 0.139 0.000 0.987 45 Y HN -0.038 nan 8.280 nan 0.000 0.509 46 F N 0.004 120.007 119.950 0.088 0.000 2.063 46 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 46 F C 2.682 178.523 175.800 0.068 0.000 1.109 46 F CA 2.086 60.103 58.000 0.029 0.000 1.212 46 F CB -1.217 37.777 39.000 -0.009 0.000 0.973 46 F HN 0.121 nan 8.300 nan 0.000 0.480 47 A N -0.927 122.075 122.820 0.303 0.000 1.908 47 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 47 A C 2.067 179.771 177.584 0.200 0.000 1.181 47 A CA 1.812 53.986 52.037 0.229 0.000 0.627 47 A CB -1.582 17.546 19.000 0.213 0.000 0.818 47 A HN 0.546 nan 8.150 nan 0.000 0.445 48 Y N 0.903 121.294 120.300 0.152 0.000 2.081 48 Y HA -0.307 4.242 4.550 -0.001 0.000 0.280 48 Y C 2.475 178.454 175.900 0.132 0.000 1.163 48 Y CA 2.401 60.618 58.100 0.195 0.000 1.135 48 Y CB -0.683 37.939 38.460 0.270 0.000 0.970 48 Y HN 0.481 nan 8.280 nan 0.000 0.498 49 Q N -0.432 119.235 119.800 -0.222 0.000 2.152 49 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 49 Q C 2.397 178.254 176.000 -0.238 0.000 0.985 49 Q CA 2.124 57.724 55.803 -0.338 0.000 0.863 49 Q CB -0.292 28.226 28.738 -0.366 0.000 0.904 49 Q HN 0.583 nan 8.270 nan 0.000 0.422 50 M N -0.259 119.271 119.600 -0.116 0.000 2.123 50 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 50 M C 2.326 178.594 176.300 -0.053 0.000 1.069 50 M CA 1.265 56.500 55.300 -0.108 0.000 1.133 50 M CB -0.096 32.525 32.600 0.035 0.000 1.356 50 M HN 0.051 nan 8.290 nan 0.000 0.415 51 R N -0.570 119.881 120.500 -0.082 0.000 2.083 51 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 51 R C -0.475 175.529 176.300 -0.493 0.000 1.137 51 R CA 1.309 57.228 56.100 -0.301 0.000 0.951 51 R CB 0.150 30.100 30.300 -0.583 0.000 0.851 51 R HN 0.200 nan 8.270 nan 0.000 0.434 52 Y N -0.379 119.859 120.300 -0.105 0.000 2.350 52 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 52 Y C -0.738 175.084 175.900 -0.129 0.000 0.961 52 Y CA -1.402 56.627 58.100 -0.119 0.000 1.100 52 Y CB 1.712 40.056 38.460 -0.193 0.000 1.179 52 Y HN -0.054 nan 8.280 nan 0.000 0.454 53 D N 1.505 121.977 120.400 0.120 0.000 2.863 53 D HA 0.182 4.821 4.640 -0.001 0.000 0.245 53 D C 0.230 176.573 176.300 0.072 0.000 1.211 53 D CA -0.169 53.882 54.000 0.084 0.000 0.888 53 D CB 2.354 43.238 40.800 0.140 0.000 1.483 53 D HN 0.609 nan 8.370 nan 0.000 0.533 54 T N 1.824 116.402 114.554 0.041 0.000 2.720 54 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 54 T C 1.670 176.342 174.700 -0.046 0.000 1.037 54 T CA 1.484 63.592 62.100 0.014 0.000 1.144 54 T CB 0.158 69.041 68.868 0.025 0.000 0.864 54 T HN 0.402 nan 8.240 nan 0.000 0.444 55 V N 0.287 120.127 119.914 -0.124 0.000 2.685 55 V HA 0.039 4.158 4.120 -0.001 0.000 0.244 55 V C 1.774 177.620 176.094 -0.412 0.000 1.054 55 V CA 1.042 63.149 62.300 -0.322 0.000 1.076 55 V CB -0.333 31.200 31.823 -0.484 0.000 0.725 55 V HN 0.535 nan 8.190 nan 0.000 0.467 56 H N 0.479 119.533 119.070 -0.026 0.000 2.551 56 H HA 0.456 5.011 4.556 -0.001 0.000 0.271 56 H C 1.372 176.681 175.328 -0.033 0.000 0.984 56 H CA 0.700 56.700 56.048 -0.080 0.000 1.164 56 H CB 0.340 30.107 29.762 0.007 0.000 1.437 56 H HN 0.650 nan 8.280 nan 0.000 0.550 57 G N 1.509 110.352 108.800 0.072 0.000 2.553 57 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 57 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 57 G C -0.531 174.452 174.900 0.139 0.000 1.277 57 G CA -0.523 44.628 45.100 0.084 0.000 0.910 57 G HN 0.225 nan 8.290 nan 0.000 0.576 58 K N -0.363 120.115 120.400 0.130 0.000 2.234 58 K HA 0.571 4.891 4.320 -0.001 0.000 0.282 58 K C 0.101 176.807 176.600 0.178 0.000 1.039 58 K CA -0.524 55.831 56.287 0.114 0.000 0.928 58 K CB 0.484 33.038 32.500 0.089 0.000 1.039 58 K HN 0.484 nan 8.250 nan 0.000 0.470 59 F N 3.766 123.709 119.950 -0.011 0.000 2.571 59 F HA -0.002 4.524 4.527 -0.001 0.000 0.384 59 F C 1.415 177.249 175.800 0.056 0.000 1.058 59 F CA -0.235 57.805 58.000 0.067 0.000 1.200 59 F CB 0.444 39.489 39.000 0.076 0.000 1.077 59 F HN 0.639 nan 8.300 nan 0.000 0.558 60 K N 4.772 125.169 120.400 -0.007 0.000 2.160 60 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 60 K C -0.195 176.065 176.600 -0.566 0.000 1.047 60 K CA 1.294 57.425 56.287 -0.260 0.000 0.930 60 K CB -0.114 32.268 32.500 -0.197 0.000 0.720 60 K HN 0.568 nan 8.250 nan 0.000 0.450 61 Y N 1.750 121.453 120.300 -0.995 0.000 2.323 61 Y HA 0.113 4.662 4.550 -0.001 0.000 0.331 61 Y C 0.281 175.876 175.900 -0.508 0.000 1.092 61 Y CA -0.824 56.817 58.100 -0.764 0.000 1.150 61 Y CB 1.161 39.114 38.460 -0.846 0.000 1.200 61 Y HN -0.031 nan 8.280 nan 0.000 0.472 62 E N 2.534 122.697 120.200 -0.062 0.000 2.415 62 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 62 E C -1.268 175.386 176.600 0.090 0.000 0.995 62 E CA 0.160 56.567 56.400 0.012 0.000 0.915 62 E CB 0.728 30.446 29.700 0.029 0.000 0.951 62 E HN 0.408 nan 8.360 nan 0.000 0.449 63 V N 4.678 124.663 119.914 0.120 0.000 2.409 63 V HA 0.337 4.457 4.120 -0.001 0.000 0.291 63 V C 0.340 176.509 176.094 0.126 0.000 1.020 63 V CA -0.664 61.739 62.300 0.172 0.000 0.848 63 V CB 1.891 33.864 31.823 0.250 0.000 0.990 63 V HN 0.647 nan 8.190 nan 0.000 0.430 64 T N 2.702 117.322 114.554 0.109 0.000 2.927 64 T HA 0.770 5.119 4.350 -0.001 0.000 0.286 64 T C -0.011 174.734 174.700 0.076 0.000 1.040 64 T CA -0.583 61.569 62.100 0.087 0.000 1.010 64 T CB 2.042 70.951 68.868 0.068 0.000 1.177 64 T HN 0.845 nan 8.240 nan 0.000 0.546 65 T N -1.646 112.946 114.554 0.063 0.000 2.906 65 T HA 0.795 5.144 4.350 -0.001 0.000 0.295 65 T C -0.503 174.213 174.700 0.028 0.000 1.061 65 T CA -0.736 61.391 62.100 0.044 0.000 1.000 65 T CB 2.011 70.917 68.868 0.063 0.000 1.103 65 T HN 0.653 nan 8.240 nan 0.000 0.486 66 T N 0.077 114.635 114.554 0.007 0.000 2.671 66 T HA 0.582 4.931 4.350 -0.001 0.000 0.300 66 T C -1.650 173.042 174.700 -0.014 0.000 1.238 66 T CA -0.846 61.254 62.100 -0.000 0.000 1.020 66 T CB 1.574 70.439 68.868 -0.005 0.000 1.503 66 T HN 0.753 nan 8.240 nan 0.000 0.497 67 K N 0.879 121.270 120.400 -0.015 0.000 2.203 67 K HA 0.456 4.776 4.320 -0.001 0.000 0.251 67 K C 1.318 177.899 176.600 -0.031 0.000 0.944 67 K CA -0.430 55.844 56.287 -0.023 0.000 0.829 67 K CB 1.599 34.090 32.500 -0.014 0.000 1.125 67 K HN 0.630 nan 8.250 nan 0.000 0.430 68 S N 0.201 115.877 115.700 -0.040 0.000 2.382 68 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 68 S C 0.688 175.270 174.600 -0.031 0.000 1.027 68 S CA 0.737 58.911 58.200 -0.043 0.000 0.991 68 S CB -0.284 62.886 63.200 -0.051 0.000 0.823 68 S HN 0.634 nan 8.310 nan 0.000 0.469 69 S N -0.730 114.955 115.700 -0.026 0.000 2.552 69 S HA 0.526 4.995 4.470 -0.001 0.000 0.272 69 S C -3.097 171.494 174.600 -0.015 0.000 1.150 69 S CA -1.209 56.979 58.200 -0.019 0.000 0.849 69 S CB 1.280 64.469 63.200 -0.019 0.000 1.113 69 S HN -0.062 nan 8.310 nan 0.000 0.458 70 P HA -0.081 nan 4.420 nan 0.000 0.220 70 P C 1.164 178.460 177.300 -0.007 0.000 1.144 70 P CA 1.504 64.600 63.100 -0.007 0.000 0.800 70 P CB -0.154 31.543 31.700 -0.005 0.000 0.772 71 S N -2.024 113.671 115.700 -0.009 0.000 2.851 71 S HA 0.114 4.583 4.470 -0.001 0.000 0.227 71 S C 0.485 175.078 174.600 -0.011 0.000 0.958 71 S CA -0.285 57.909 58.200 -0.009 0.000 0.990 71 S CB -1.062 62.132 63.200 -0.010 0.000 0.790 71 S HN -0.163 nan 8.310 nan 0.000 0.509 72 V N 0.785 120.692 119.914 -0.011 0.000 2.667 72 V HA 0.693 4.813 4.120 -0.001 0.000 0.308 72 V C 1.296 177.387 176.094 -0.006 0.000 1.048 72 V CA -0.287 62.006 62.300 -0.012 0.000 0.928 72 V CB 1.279 33.091 31.823 -0.019 0.000 1.004 72 V HN 0.359 nan 8.190 nan 0.000 0.444 73 A N 3.642 126.461 122.820 -0.003 0.000 1.855 73 A HA 0.133 4.452 4.320 -0.001 0.000 0.213 73 A C 1.031 178.620 177.584 0.008 0.000 1.195 73 A CA 1.139 53.178 52.037 0.003 0.000 0.610 73 A CB 0.005 19.008 19.000 0.005 0.000 0.837 73 A HN 0.721 nan 8.150 nan 0.000 0.444 74 K N -0.022 120.386 120.400 0.012 0.000 2.350 74 K HA 0.387 4.707 4.320 -0.001 0.000 0.241 74 K C -1.556 175.052 176.600 0.015 0.000 0.994 74 K CA -0.888 55.412 56.287 0.021 0.000 0.839 74 K CB 1.149 33.670 32.500 0.036 0.000 1.244 74 K HN 0.052 nan 8.250 nan 0.000 0.443 75 D N 2.257 122.670 120.400 0.022 0.000 2.581 75 D HA -0.076 4.563 4.640 -0.001 0.000 0.238 75 D C 0.104 176.401 176.300 -0.004 0.000 1.145 75 D CA 0.853 54.859 54.000 0.011 0.000 0.866 75 D CB 0.417 41.234 40.800 0.028 0.000 1.151 75 D HN 0.487 nan 8.370 nan 0.000 0.500 76 D N -0.191 120.184 120.400 -0.041 0.000 2.535 76 D HA 0.028 4.667 4.640 -0.001 0.000 0.229 76 D C -0.507 175.705 176.300 -0.148 0.000 1.238 76 D CA -0.328 53.618 54.000 -0.089 0.000 0.824 76 D CB 0.171 40.924 40.800 -0.078 0.000 1.045 76 D HN 0.069 nan 8.370 nan 0.000 0.500 77 T N 1.253 115.737 114.554 -0.116 0.000 2.991 77 T HA 0.359 4.708 4.350 -0.001 0.000 0.303 77 T C -0.571 174.071 174.700 -0.098 0.000 1.015 77 T CA -0.766 61.257 62.100 -0.128 0.000 1.007 77 T CB 1.839 70.652 68.868 -0.091 0.000 1.034 77 T HN -0.074 nan 8.240 nan 0.000 0.446 78 L N 2.919 124.065 121.223 -0.129 0.000 2.399 78 L HA 0.649 4.988 4.340 -0.001 0.000 0.266 78 L C -0.013 176.848 176.870 -0.016 0.000 1.114 78 L CA -0.614 54.190 54.840 -0.061 0.000 0.804 78 L CB 1.164 43.158 42.059 -0.108 0.000 1.146 78 L HN 0.428 nan 8.230 nan 0.000 0.451 79 V N 3.040 122.980 119.914 0.042 0.000 2.419 79 V HA 0.406 4.525 4.120 -0.001 0.000 0.287 79 V C -0.235 175.936 176.094 0.127 0.000 1.017 79 V CA -0.627 61.711 62.300 0.065 0.000 0.844 79 V CB 2.037 33.887 31.823 0.045 0.000 1.011 79 V HN 0.444 nan 8.190 nan 0.000 0.429 80 V N 4.186 124.211 119.914 0.186 0.000 2.409 80 V HA 0.477 4.596 4.120 -0.001 0.000 0.291 80 V C 0.712 176.885 176.094 0.131 0.000 1.020 80 V CA -0.681 61.750 62.300 0.218 0.000 0.848 80 V CB 1.310 33.378 31.823 0.408 0.000 0.990 80 V HN 0.983 nan 8.190 nan 0.000 0.430 81 N N 3.898 122.669 118.700 0.117 0.000 2.727 81 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 81 N C 1.150 176.722 175.510 0.104 0.000 1.048 81 N CA 1.870 54.991 53.050 0.119 0.000 0.714 81 N CB -0.991 37.494 38.487 -0.004 0.000 0.959 81 N HN 1.524 nan 8.380 nan 0.000 0.544 82 G N -1.546 107.316 108.800 0.103 0.000 2.347 82 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.247 82 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.247 82 G C 0.048 175.009 174.900 0.102 0.000 1.037 82 G CA 0.596 45.749 45.100 0.087 0.000 0.622 82 G HN 0.838 nan 8.290 nan 0.000 0.521 83 H N 1.531 120.616 119.070 0.026 0.000 2.652 83 H HA 0.514 5.069 4.556 -0.001 0.000 0.349 83 H C 0.257 175.613 175.328 0.046 0.000 1.099 83 H CA 0.028 56.094 56.048 0.029 0.000 1.417 83 H CB 0.417 30.191 29.762 0.020 0.000 1.457 83 H HN 0.321 nan 8.280 nan 0.000 0.568 84 R N 4.555 124.792 120.500 -0.439 0.000 2.338 84 R HA 0.336 4.676 4.340 -0.001 0.000 0.317 84 R C -0.821 175.309 176.300 -0.283 0.000 0.968 84 R CA -0.813 55.132 56.100 -0.259 0.000 0.849 84 R CB 1.070 31.252 30.300 -0.197 0.000 1.128 84 R HN 0.418 nan 8.270 nan 0.000 0.448 85 I N 3.923 124.417 120.570 -0.126 0.000 2.410 85 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 85 I C -0.620 175.390 176.117 -0.179 0.000 1.009 85 I CA -0.739 60.496 61.300 -0.108 0.000 1.111 85 I CB 1.570 39.517 38.000 -0.089 0.000 1.262 85 I HN 0.362 nan 8.210 nan 0.000 0.443 86 L N 6.870 127.998 121.223 -0.158 0.000 2.380 86 L HA 0.380 4.719 4.340 -0.001 0.000 0.273 86 L C -0.481 176.217 176.870 -0.286 0.000 1.138 86 L CA 0.338 55.067 54.840 -0.185 0.000 0.832 86 L CB 0.545 42.530 42.059 -0.123 0.000 1.124 86 L HN 0.713 nan 8.230 nan 0.000 0.454 87 C N 6.123 125.203 119.300 -0.366 0.000 2.256 87 C HA 0.495 4.955 4.460 -0.001 0.000 0.333 87 C C 0.375 175.183 174.990 -0.303 0.000 1.183 87 C CA -1.178 57.522 59.018 -0.530 0.000 1.692 87 C CB -1.007 26.267 27.740 -0.777 0.000 2.274 87 C HN 0.637 nan 8.230 nan 0.000 0.509 88 V N 1.873 121.642 119.914 -0.240 0.000 2.904 88 V HA 0.444 4.564 4.120 -0.001 0.000 0.305 88 V C 0.071 176.106 176.094 -0.098 0.000 1.067 88 V CA -0.972 61.229 62.300 -0.165 0.000 1.044 88 V CB 0.606 32.308 31.823 -0.202 0.000 1.050 88 V HN 0.702 nan 8.190 nan 0.000 0.475 89 K N 1.917 122.273 120.400 -0.073 0.000 2.322 89 K HA 0.571 4.891 4.320 -0.001 0.000 0.283 89 K C 0.484 177.086 176.600 0.004 0.000 1.042 89 K CA 0.067 56.347 56.287 -0.012 0.000 0.958 89 K CB 1.148 33.636 32.500 -0.019 0.000 0.984 89 K HN 1.019 nan 8.250 nan 0.000 0.473 90 A N 3.347 126.210 122.820 0.073 0.000 2.547 90 A HA -0.039 4.280 4.320 -0.001 0.000 0.233 90 A C -0.242 177.380 177.584 0.064 0.000 1.067 90 A CA 0.373 52.472 52.037 0.104 0.000 0.763 90 A CB 0.292 19.381 19.000 0.147 0.000 1.007 90 A HN 0.586 nan 8.150 nan 0.000 0.506 91 Q N -0.031 119.818 119.800 0.081 0.000 2.347 91 Q HA 0.287 4.626 4.340 -0.001 0.000 0.271 91 Q C 0.639 176.708 176.000 0.116 0.000 1.064 91 Q CA -0.662 55.165 55.803 0.041 0.000 0.800 91 Q CB 1.913 30.620 28.738 -0.052 0.000 1.304 91 Q HN 0.901 nan 8.270 nan 0.000 0.438 92 R N 1.707 122.271 120.500 0.107 0.000 2.152 92 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 92 R C 0.277 176.658 176.300 0.136 0.000 1.117 92 R CA 0.980 57.186 56.100 0.177 0.000 0.981 92 R CB 0.375 30.741 30.300 0.109 0.000 0.870 92 R HN 0.514 nan 8.270 nan 0.000 0.451 93 N N -0.318 118.356 118.700 -0.044 0.000 2.483 93 N HA 0.128 4.867 4.740 -0.001 0.000 0.267 93 N C -2.382 172.927 175.510 -0.335 0.000 0.998 93 N CA -1.824 51.107 53.050 -0.198 0.000 0.918 93 N CB 2.102 40.525 38.487 -0.106 0.000 1.215 93 N HN -0.189 nan 8.380 nan 0.000 0.500 94 P HA -0.156 nan 4.420 nan 0.000 0.217 94 P C 1.030 178.117 177.300 -0.355 0.000 1.148 94 P CA 1.252 63.964 63.100 -0.647 0.000 0.834 94 P CB 0.209 31.220 31.700 -1.148 0.000 0.783 95 A N -0.476 122.179 122.820 -0.275 0.000 2.076 95 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 95 A C 1.704 179.214 177.584 -0.123 0.000 1.160 95 A CA 1.785 53.736 52.037 -0.144 0.000 0.653 95 A CB -1.048 17.886 19.000 -0.110 0.000 0.801 95 A HN 0.133 nan 8.150 nan 0.000 0.455 96 D N -0.558 119.749 120.400 -0.154 0.000 2.339 96 D HA 0.138 4.777 4.640 -0.001 0.000 0.217 96 D C -0.085 176.091 176.300 -0.207 0.000 1.050 96 D CA 0.004 53.918 54.000 -0.143 0.000 0.856 96 D CB 0.155 40.888 40.800 -0.111 0.000 0.922 96 D HN 0.154 nan 8.370 nan 0.000 0.518 97 L N 2.021 123.063 121.223 -0.303 0.000 2.349 97 L HA 0.219 4.558 4.340 -0.001 0.000 0.275 97 L C -1.907 174.601 176.870 -0.603 0.000 1.115 97 L CA -1.597 52.897 54.840 -0.576 0.000 0.820 97 L CB 0.643 42.160 42.059 -0.903 0.000 1.135 97 L HN -0.196 nan 8.230 nan 0.000 0.445 98 P HA 0.096 nan 4.420 nan 0.000 0.212 98 P C 0.579 177.774 177.300 -0.175 0.000 1.816 98 P CA -0.080 62.852 63.100 -0.281 0.000 0.944 98 P CB -0.237 31.341 31.700 -0.202 0.000 1.896 99 W N 0.982 122.288 121.300 0.008 0.000 2.355 99 W HA -0.099 4.560 4.660 -0.001 0.000 0.309 99 W C 2.517 179.033 176.519 -0.004 0.000 1.206 99 W CA 0.960 58.310 57.345 0.009 0.000 1.284 99 W CB -1.077 28.398 29.460 0.024 0.000 1.145 99 W HN 0.167 nan 8.180 nan 0.000 0.502 100 G N 0.540 109.474 108.800 0.223 0.000 2.459 100 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.217 100 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.217 100 G C 1.408 176.356 174.900 0.080 0.000 1.183 100 G CA 1.363 46.534 45.100 0.118 0.000 0.776 100 G HN 0.197 nan 8.290 nan 0.000 0.552 101 K N -0.066 120.365 120.400 0.052 0.000 2.063 101 K HA 0.027 4.346 4.320 -0.001 0.000 0.208 101 K C 2.534 179.158 176.600 0.040 0.000 1.048 101 K CA 0.964 57.267 56.287 0.026 0.000 0.928 101 K CB -0.287 32.210 32.500 -0.006 0.000 0.713 101 K HN 0.332 nan 8.250 nan 0.000 0.442 102 L N -0.531 120.733 121.223 0.068 0.000 2.191 102 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 102 L C 1.329 178.261 176.870 0.104 0.000 1.103 102 L CA 1.046 55.941 54.840 0.093 0.000 0.769 102 L CB -0.341 41.809 42.059 0.150 0.000 0.908 102 L HN 0.681 nan 8.230 nan 0.000 0.438 103 G N -0.202 108.665 108.800 0.113 0.000 2.137 103 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.237 103 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.237 103 G C 0.112 175.065 174.900 0.089 0.000 1.002 103 G CA 0.004 45.154 45.100 0.083 0.000 0.702 103 G HN 0.101 nan 8.290 nan 0.000 0.515 104 V N 1.089 121.085 119.914 0.137 0.000 2.439 104 V HA 0.294 4.413 4.120 -0.001 0.000 0.271 104 V C 1.410 177.474 176.094 -0.050 0.000 1.040 104 V CA 0.906 63.246 62.300 0.066 0.000 1.002 104 V CB 0.971 32.856 31.823 0.102 0.000 1.000 104 V HN 0.688 nan 8.190 nan 0.000 0.477 105 E N 3.886 124.030 120.200 -0.094 0.000 2.340 105 E HA 0.041 4.390 4.350 -0.001 0.000 0.194 105 E C -0.536 175.746 176.600 -0.530 0.000 0.996 105 E CA 0.335 56.562 56.400 -0.287 0.000 0.869 105 E CB 0.179 29.687 29.700 -0.321 0.000 0.835 105 E HN 0.666 nan 8.360 nan 0.000 0.493 106 Y N 1.029 121.209 120.300 -0.200 0.000 2.328 106 Y HA 0.402 4.951 4.550 -0.001 0.000 0.333 106 Y C -0.635 175.028 175.900 -0.394 0.000 0.958 106 Y CA -1.188 56.770 58.100 -0.237 0.000 1.167 106 Y CB 1.892 40.249 38.460 -0.172 0.000 1.151 106 Y HN -0.217 nan 8.280 nan 0.000 0.470 107 V N 5.744 125.434 119.914 -0.373 0.000 2.370 107 V HA 0.334 4.454 4.120 -0.001 0.000 0.279 107 V C 0.052 175.948 176.094 -0.330 0.000 1.029 107 V CA -0.791 61.146 62.300 -0.606 0.000 0.870 107 V CB 1.209 32.408 31.823 -1.039 0.000 0.984 107 V HN 0.615 nan 8.190 nan 0.000 0.451 108 I N 4.198 124.627 120.570 -0.234 0.000 2.301 108 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 108 I C 0.267 176.350 176.117 -0.056 0.000 1.046 108 I CA -0.177 61.063 61.300 -0.100 0.000 1.282 108 I CB 1.060 39.035 38.000 -0.042 0.000 1.409 108 I HN 0.575 nan 8.210 nan 0.000 0.484 109 E N 5.369 125.565 120.200 -0.007 0.000 1.993 109 E HA 0.195 4.544 4.350 -0.001 0.000 0.271 109 E C 0.029 176.735 176.600 0.176 0.000 1.008 109 E CA -0.371 56.101 56.400 0.120 0.000 0.814 109 E CB 0.489 30.309 29.700 0.201 0.000 1.098 109 E HN 0.534 nan 8.360 nan 0.000 0.407 110 S N 1.133 116.947 115.700 0.189 0.000 2.749 110 S HA 0.010 4.479 4.470 -0.001 0.000 0.246 110 S C 1.300 175.989 174.600 0.147 0.000 1.023 110 S CA 0.105 58.400 58.200 0.158 0.000 1.012 110 S CB -0.032 63.252 63.200 0.141 0.000 0.942 110 S HN 0.481 nan 8.310 nan 0.000 0.531 111 T N -1.207 113.454 114.554 0.179 0.000 2.904 111 T HA 0.303 4.653 4.350 -0.001 0.000 0.267 111 T C 1.905 176.603 174.700 -0.004 0.000 1.059 111 T CA 1.289 63.454 62.100 0.108 0.000 1.137 111 T CB -0.820 68.119 68.868 0.119 0.000 0.879 111 T HN 1.248 nan 8.240 nan 0.000 0.467 112 G N 0.565 109.355 108.800 -0.016 0.000 2.175 112 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 112 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 112 G C 0.516 175.325 174.900 -0.151 0.000 0.982 112 G CA 0.300 45.369 45.100 -0.053 0.000 0.641 112 G HN 0.508 nan 8.290 nan 0.000 0.527 113 L N -0.978 120.035 121.223 -0.350 0.000 2.556 113 L HA 0.539 4.879 4.340 -0.001 0.000 0.226 113 L C 0.932 177.334 176.870 -0.780 0.000 1.089 113 L CA 0.844 55.264 54.840 -0.700 0.000 0.864 113 L CB 0.082 41.444 42.059 -1.162 0.000 1.067 113 L HN 0.188 nan 8.230 nan 0.000 0.477 114 F N -1.590 118.418 119.950 0.096 0.000 2.879 114 F HA 0.230 4.757 4.527 -0.001 0.000 0.354 114 F C 1.793 177.653 175.800 0.100 0.000 1.291 114 F CA -0.252 57.807 58.000 0.098 0.000 1.238 114 F CB -0.994 38.081 39.000 0.124 0.000 1.005 114 F HN -0.077 nan 8.300 nan 0.000 0.508 115 T N -1.917 112.728 114.554 0.150 0.000 2.951 115 T HA 0.133 4.483 4.350 -0.001 0.000 0.268 115 T C 1.227 175.998 174.700 0.119 0.000 1.073 115 T CA 0.564 62.737 62.100 0.121 0.000 1.134 115 T CB -0.214 68.692 68.868 0.064 0.000 0.884 115 T HN 0.240 nan 8.240 nan 0.000 0.479 116 A N 2.083 124.976 122.820 0.122 0.000 2.515 116 A HA 0.253 4.573 4.320 -0.001 0.000 0.263 116 A C 1.590 179.250 177.584 0.127 0.000 1.096 116 A CA -0.010 52.093 52.037 0.110 0.000 0.769 116 A CB -0.065 18.999 19.000 0.107 0.000 1.040 116 A HN 0.562 nan 8.150 nan 0.000 0.505 117 K N 2.987 123.450 120.400 0.105 0.000 2.074 117 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 117 K C 1.989 178.649 176.600 0.099 0.000 1.048 117 K CA 1.744 58.096 56.287 0.109 0.000 0.926 117 K CB -0.283 32.274 32.500 0.095 0.000 0.713 117 K HN 0.797 nan 8.250 nan 0.000 0.444 118 A N 1.177 124.046 122.820 0.082 0.000 1.892 118 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 118 A C 2.385 180.000 177.584 0.052 0.000 1.188 118 A CA 2.366 54.441 52.037 0.063 0.000 0.631 118 A CB -1.038 17.995 19.000 0.056 0.000 0.822 118 A HN 0.555 nan 8.150 nan 0.000 0.447 119 A N -0.359 122.510 122.820 0.081 0.000 1.858 119 A HA 0.153 4.472 4.320 -0.001 0.000 0.216 119 A C 2.500 180.077 177.584 -0.011 0.000 1.190 119 A CA 2.262 54.337 52.037 0.063 0.000 0.617 119 A CB -1.125 18.021 19.000 0.244 0.000 0.827 119 A HN 1.249 nan 8.150 nan 0.000 0.443 120 A N -0.369 122.516 122.820 0.108 0.000 2.125 120 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 120 A C 1.722 179.390 177.584 0.140 0.000 1.156 120 A CA 1.434 53.571 52.037 0.166 0.000 0.671 120 A CB -0.490 18.659 19.000 0.247 0.000 0.794 120 A HN 0.676 nan 8.150 nan 0.000 0.459 121 E N -0.484 119.759 120.200 0.072 0.000 2.427 121 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 121 E C 1.993 178.598 176.600 0.008 0.000 1.028 121 E CA 0.226 56.666 56.400 0.065 0.000 0.864 121 E CB -0.218 29.517 29.700 0.059 0.000 0.813 121 E HN 0.625 nan 8.360 nan 0.000 0.514 122 G N 1.823 110.564 108.800 -0.099 0.000 2.513 122 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 122 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 122 G C 1.248 176.088 174.900 -0.101 0.000 1.160 122 G CA 1.067 46.056 45.100 -0.184 0.000 0.767 122 G HN 0.347 nan 8.290 nan 0.000 0.571 123 H N -0.001 119.138 119.070 0.115 0.000 2.353 123 H HA -0.045 4.511 4.556 -0.001 0.000 0.298 123 H C 2.726 178.169 175.328 0.191 0.000 1.103 123 H CA 1.292 57.502 56.048 0.270 0.000 1.293 123 H CB -0.466 29.372 29.762 0.126 0.000 1.372 123 H HN 0.255 nan 8.280 nan 0.000 0.501 124 L N 0.721 122.054 121.223 0.184 0.000 2.141 124 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 124 L C 2.686 179.596 176.870 0.068 0.000 1.094 124 L CA 1.143 56.035 54.840 0.087 0.000 0.763 124 L CB -0.322 41.760 42.059 0.039 0.000 0.908 124 L HN 0.084 nan 8.230 nan 0.000 0.437 125 R N -0.978 119.558 120.500 0.059 0.000 2.115 125 R HA -0.065 4.275 4.340 -0.001 0.000 0.230 125 R C 2.027 178.358 176.300 0.052 0.000 1.111 125 R CA 1.103 57.222 56.100 0.032 0.000 0.976 125 R CB -0.609 29.690 30.300 -0.002 0.000 0.870 125 R HN 0.450 nan 8.270 nan 0.000 0.445 126 G N -1.171 107.701 108.800 0.120 0.000 2.920 126 G HA2 0.132 4.091 3.960 -0.001 0.000 0.208 126 G HA3 0.132 4.091 3.960 -0.001 0.000 0.208 126 G C 0.823 175.839 174.900 0.192 0.000 1.159 126 G CA 0.590 45.768 45.100 0.130 0.000 0.784 126 G HN 0.485 nan 8.290 nan 0.000 0.535 127 G N -1.389 107.520 108.800 0.181 0.000 2.255 127 G HA2 0.173 4.133 3.960 -0.001 0.000 0.196 127 G HA3 0.173 4.133 3.960 -0.001 0.000 0.196 127 G C 0.665 175.628 174.900 0.105 0.000 0.998 127 G CA 0.241 45.421 45.100 0.134 0.000 0.656 127 G HN 1.156 nan 8.290 nan 0.000 0.490 128 A N 0.036 122.929 122.820 0.122 0.000 2.409 128 A HA 0.712 5.031 4.320 -0.001 0.000 0.246 128 A C 1.382 178.908 177.584 -0.097 0.000 1.099 128 A CA 1.136 53.133 52.037 -0.068 0.000 0.789 128 A CB 0.234 19.092 19.000 -0.237 0.000 1.053 128 A HN 0.373 nan 8.150 nan 0.000 0.503 129 R N -0.845 119.535 120.500 -0.199 0.000 2.225 129 R HA 0.140 4.480 4.340 -0.001 0.000 0.194 129 R C -0.400 175.825 176.300 -0.124 0.000 0.949 129 R CA 0.385 56.377 56.100 -0.181 0.000 1.088 129 R CB 0.171 30.322 30.300 -0.249 0.000 1.106 129 R HN 0.530 nan 8.270 nan 0.000 0.566 130 K N 1.260 121.530 120.400 -0.217 0.000 2.371 130 K HA 0.438 4.757 4.320 -0.001 0.000 0.251 130 K C -0.881 175.679 176.600 -0.067 0.000 0.934 130 K CA -0.684 55.565 56.287 -0.064 0.000 0.798 130 K CB 3.015 35.498 32.500 -0.028 0.000 1.204 130 K HN -0.200 nan 8.250 nan 0.000 0.427 131 V N 1.488 121.413 119.914 0.018 0.000 2.628 131 V HA 0.469 4.588 4.120 -0.001 0.000 0.306 131 V C -0.432 175.675 176.094 0.023 0.000 1.045 131 V CA -1.039 61.253 62.300 -0.012 0.000 0.905 131 V CB 2.198 34.063 31.823 0.070 0.000 0.997 131 V HN 0.420 nan 8.190 nan 0.000 0.436 132 V N 5.466 125.372 119.914 -0.013 0.000 2.350 132 V HA 0.448 4.567 4.120 -0.001 0.000 0.285 132 V C -0.169 175.943 176.094 0.029 0.000 1.014 132 V CA -0.346 61.951 62.300 -0.006 0.000 0.831 132 V CB 1.394 33.184 31.823 -0.055 0.000 1.000 132 V HN 0.692 nan 8.190 nan 0.000 0.433 133 I N 4.173 124.786 120.570 0.073 0.000 2.396 133 I HA 0.132 4.301 4.170 -0.001 0.000 0.289 133 I C 1.310 177.512 176.117 0.142 0.000 1.056 133 I CA 0.300 61.670 61.300 0.118 0.000 1.365 133 I CB 1.500 39.581 38.000 0.134 0.000 1.407 133 I HN 0.709 nan 8.210 nan 0.000 0.509 134 S N 5.239 121.044 115.700 0.174 0.000 2.967 134 S HA 0.592 5.062 4.470 -0.001 0.000 0.254 134 S C 0.184 174.936 174.600 0.253 0.000 1.089 134 S CA -0.138 58.246 58.200 0.307 0.000 1.183 134 S CB -0.419 62.944 63.200 0.272 0.000 0.848 134 S HN 0.782 nan 8.310 nan 0.000 0.477 135 A N 0.734 123.668 122.820 0.190 0.000 2.586 135 A HA 0.732 5.052 4.320 -0.001 0.000 0.291 135 A C -3.353 174.285 177.584 0.090 0.000 1.062 135 A CA -1.620 50.462 52.037 0.075 0.000 0.666 135 A CB 0.166 19.188 19.000 0.037 0.000 1.281 135 A HN 0.277 nan 8.150 nan 0.000 0.421 136 P HA 0.384 nan 4.420 nan 0.000 0.265 136 P C -0.081 177.251 177.300 0.054 0.000 1.193 136 P CA 0.638 63.767 63.100 0.049 0.000 0.765 136 P CB 0.835 32.550 31.700 0.026 0.000 0.823 137 A N 3.000 125.855 122.820 0.058 0.000 2.247 137 A HA 0.789 5.109 4.320 -0.001 0.000 0.313 137 A C -0.171 177.446 177.584 0.054 0.000 1.109 137 A CA -0.166 51.911 52.037 0.067 0.000 0.890 137 A CB 0.570 19.616 19.000 0.076 0.000 1.239 137 A HN 0.554 nan 8.150 nan 0.000 0.506 138 S N -2.266 113.469 115.700 0.060 0.000 2.541 138 S HA 0.648 5.118 4.470 -0.001 0.000 0.271 138 S C 0.042 174.676 174.600 0.056 0.000 1.133 138 S CA 0.088 58.318 58.200 0.050 0.000 0.876 138 S CB 1.198 64.424 63.200 0.043 0.000 1.105 138 S HN 2.647 nan 8.310 nan 0.000 0.470 139 G N 0.185 109.015 108.800 0.050 0.000 2.141 139 G HA2 0.350 4.310 3.960 -0.001 0.000 0.195 139 G HA3 0.350 4.310 3.960 -0.001 0.000 0.195 139 G C 1.158 176.093 174.900 0.057 0.000 1.012 139 G CA 0.500 45.632 45.100 0.052 0.000 0.696 139 G HN 2.498 nan 8.290 nan 0.000 0.508 140 G N -1.390 107.442 108.800 0.053 0.000 2.176 140 G HA2 0.196 4.156 3.960 -0.001 0.000 0.253 140 G HA3 0.196 4.156 3.960 -0.001 0.000 0.253 140 G C 1.007 175.947 174.900 0.067 0.000 0.979 140 G CA 1.098 46.232 45.100 0.057 0.000 0.641 140 G HN 2.337 nan 8.290 nan 0.000 0.530 141 A N 0.071 122.932 122.820 0.068 0.000 2.566 141 A HA 0.489 4.808 4.320 -0.001 0.000 0.245 141 A C 0.793 178.396 177.584 0.032 0.000 1.056 141 A CA 1.261 53.340 52.037 0.070 0.000 0.757 141 A CB 0.237 19.282 19.000 0.074 0.000 0.979 141 A HN 0.998 nan 8.150 nan 0.000 0.508 142 K N 2.577 122.975 120.400 -0.005 0.000 2.436 142 K HA 0.163 4.482 4.320 -0.001 0.000 0.282 142 K C -0.164 176.381 176.600 -0.093 0.000 1.044 142 K CA 0.739 56.944 56.287 -0.136 0.000 1.028 142 K CB -0.139 32.022 32.500 -0.565 0.000 0.919 142 K HN 0.605 nan 8.250 nan 0.000 0.474 143 T N 5.879 120.397 114.554 -0.060 0.000 2.806 143 T HA 0.438 4.788 4.350 -0.001 0.000 0.290 143 T C -0.319 174.353 174.700 -0.046 0.000 0.966 143 T CA -0.530 61.552 62.100 -0.031 0.000 1.060 143 T CB 0.295 69.161 68.868 -0.004 0.000 0.927 143 T HN 0.417 nan 8.240 nan 0.000 0.485 144 L N 3.165 124.365 121.223 -0.039 0.000 2.409 144 L HA 0.617 4.956 4.340 -0.001 0.000 0.272 144 L C -0.803 176.038 176.870 -0.049 0.000 0.980 144 L CA -1.083 53.733 54.840 -0.039 0.000 0.826 144 L CB 2.117 44.156 42.059 -0.033 0.000 1.268 144 L HN 0.341 nan 8.230 nan 0.000 0.407 145 V N 4.140 124.025 119.914 -0.049 0.000 2.350 145 V HA 0.344 4.463 4.120 -0.001 0.000 0.285 145 V C 0.388 176.425 176.094 -0.094 0.000 1.014 145 V CA -0.647 61.608 62.300 -0.075 0.000 0.831 145 V CB 1.602 33.387 31.823 -0.063 0.000 1.000 145 V HN 0.666 nan 8.190 nan 0.000 0.433 146 M N 3.475 122.960 119.600 -0.192 0.000 2.261 146 M HA 0.154 4.634 4.480 -0.001 0.000 0.350 146 M C 1.491 177.671 176.300 -0.200 0.000 1.343 146 M CA 1.471 56.547 55.300 -0.373 0.000 1.003 146 M CB -0.735 31.599 32.600 -0.443 0.000 1.848 146 M HN 1.069 nan 8.290 nan 0.000 0.456 147 G N 2.698 111.466 108.800 -0.053 0.000 2.199 147 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.254 147 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.254 147 G C 0.559 175.394 174.900 -0.109 0.000 0.982 147 G CA 0.342 45.453 45.100 0.019 0.000 0.632 147 G HN 0.549 nan 8.290 nan 0.000 0.529 148 V N 0.474 120.286 119.914 -0.170 0.000 2.854 148 V HA 0.230 4.350 4.120 -0.001 0.000 0.236 148 V C 1.600 177.530 176.094 -0.275 0.000 1.157 148 V CA 1.840 63.847 62.300 -0.488 0.000 1.187 148 V CB 0.348 31.977 31.823 -0.324 0.000 0.949 148 V HN 0.706 nan 8.190 nan 0.000 0.488 149 N N -0.055 118.580 118.700 -0.108 0.000 2.039 149 N HA -0.015 4.725 4.740 -0.001 0.000 0.228 149 N C 1.152 176.614 175.510 -0.081 0.000 1.369 149 N CA 0.610 53.619 53.050 -0.069 0.000 0.806 149 N CB -0.720 37.746 38.487 -0.035 0.000 1.190 149 N HN 0.682 nan 8.380 nan 0.000 0.506 150 H N -0.515 118.441 119.070 -0.190 0.000 2.489 150 H HA 0.029 4.584 4.556 -0.001 0.000 0.295 150 H C 0.793 175.984 175.328 -0.228 0.000 1.082 150 H CA 1.714 57.601 56.048 -0.269 0.000 1.295 150 H CB -0.591 28.882 29.762 -0.483 0.000 1.380 150 H HN 0.360 nan 8.280 nan 0.000 0.548 151 H N 0.379 119.074 119.070 -0.626 0.000 2.559 151 H HA 0.021 4.576 4.556 -0.001 0.000 0.273 151 H C 1.096 176.438 175.328 0.023 0.000 1.000 151 H CA 0.853 56.764 56.048 -0.228 0.000 1.195 151 H CB 0.187 29.775 29.762 -0.290 0.000 1.368 151 H HN 0.633 nan 8.280 nan 0.000 0.592 152 E N 0.392 120.657 120.200 0.109 0.000 2.512 152 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 152 E C -0.474 176.260 176.600 0.223 0.000 1.083 152 E CA -0.217 56.262 56.400 0.131 0.000 0.873 152 E CB 0.081 29.828 29.700 0.079 0.000 0.897 152 E HN 0.443 nan 8.360 nan 0.000 0.514 153 Y N 2.222 122.624 120.300 0.170 0.000 2.537 153 Y HA 0.035 4.585 4.550 -0.001 0.000 0.339 153 Y C -0.324 175.727 175.900 0.252 0.000 1.066 153 Y CA -0.466 57.778 58.100 0.240 0.000 1.357 153 Y CB 0.045 38.644 38.460 0.232 0.000 1.175 153 Y HN -0.172 nan 8.280 nan 0.000 0.525 154 N N 8.484 127.026 118.700 -0.263 0.000 2.546 154 N HA 0.249 4.989 4.740 -0.001 0.000 0.238 154 N C -2.118 172.850 175.510 -0.904 0.000 0.984 154 N CA -2.082 50.636 53.050 -0.552 0.000 0.935 154 N CB 1.214 39.364 38.487 -0.562 0.000 1.122 154 N HN 0.397 nan 8.380 nan 0.000 0.510 155 P HA -0.220 nan 4.420 nan 0.000 0.216 155 P C 1.288 178.432 177.300 -0.259 0.000 1.154 155 P CA 1.343 64.143 63.100 -0.499 0.000 0.865 155 P CB 0.167 31.751 31.700 -0.194 0.000 0.789 156 S N -1.787 113.772 115.700 -0.235 0.000 2.481 156 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 156 S C 1.851 176.342 174.600 -0.183 0.000 0.996 156 S CA 1.207 59.343 58.200 -0.107 0.000 0.942 156 S CB -0.521 62.622 63.200 -0.095 0.000 0.768 156 S HN 0.069 nan 8.310 nan 0.000 0.520 157 E N 0.289 120.197 120.200 -0.487 0.000 2.421 157 E HA 0.238 4.588 4.350 -0.001 0.000 0.209 157 E C -0.471 175.689 176.600 -0.734 0.000 0.871 157 E CA 0.045 56.108 56.400 -0.561 0.000 1.064 157 E CB 0.491 29.797 29.700 -0.658 0.000 1.075 157 E HN 0.768 nan 8.360 nan 0.000 0.513 158 H N -0.755 117.954 119.070 -0.601 0.000 2.638 158 H HA 0.368 4.924 4.556 -0.001 0.000 0.317 158 H C -0.318 174.838 175.328 -0.287 0.000 1.006 158 H CA -0.280 55.587 56.048 -0.302 0.000 1.222 158 H CB 1.248 31.018 29.762 0.014 0.000 1.419 158 H HN 0.150 nan 8.280 nan 0.000 0.489 159 H N 1.118 120.337 119.070 0.249 0.000 2.735 159 H HA 0.207 4.763 4.556 -0.001 0.000 0.250 159 H C -0.096 175.313 175.328 0.134 0.000 0.948 159 H CA -0.068 56.077 56.048 0.162 0.000 1.137 159 H CB 1.160 30.973 29.762 0.086 0.000 1.440 159 H HN 0.244 nan 8.280 nan 0.000 0.444 160 V N 3.501 123.555 119.914 0.234 0.000 2.313 160 V HA 0.304 4.424 4.120 -0.001 0.000 0.278 160 V C -0.423 175.751 176.094 0.133 0.000 1.017 160 V CA -0.690 61.710 62.300 0.166 0.000 0.823 160 V CB 1.325 33.244 31.823 0.159 0.000 1.010 160 V HN 0.213 nan 8.190 nan 0.000 0.443 161 V N 2.561 122.535 119.914 0.099 0.000 2.815 161 V HA 0.867 4.986 4.120 -0.001 0.000 0.314 161 V C -0.098 176.022 176.094 0.044 0.000 1.064 161 V CA -0.521 61.811 62.300 0.053 0.000 0.952 161 V CB 2.171 34.007 31.823 0.022 0.000 1.020 161 V HN 0.715 nan 8.190 nan 0.000 0.439 162 S N 1.966 117.685 115.700 0.031 0.000 2.489 162 S HA 0.406 4.876 4.470 -0.001 0.000 0.291 162 S C 0.371 174.987 174.600 0.027 0.000 1.151 162 S CA -0.410 57.819 58.200 0.048 0.000 1.082 162 S CB 0.987 64.221 63.200 0.057 0.000 1.019 162 S HN 0.998 nan 8.310 nan 0.000 0.492 163 N N 3.243 121.973 118.700 0.050 0.000 2.313 163 N HA 0.389 5.128 4.740 -0.001 0.000 0.207 163 N C 0.496 176.089 175.510 0.139 0.000 1.141 163 N CA 0.756 53.812 53.050 0.009 0.000 0.830 163 N CB -0.359 38.047 38.487 -0.136 0.000 1.008 163 N HN 1.008 nan 8.380 nan 0.000 0.481 164 A N -0.890 122.015 122.820 0.142 0.000 6.226 164 A HA -0.166 4.154 4.320 -0.001 0.000 0.254 164 A C 0.327 178.040 177.584 0.215 0.000 2.160 164 A CA 0.531 52.653 52.037 0.142 0.000 0.705 164 A CB -2.050 17.007 19.000 0.094 0.000 1.036 164 A HN 0.783 nan 8.150 nan 0.000 0.366 165 S N -1.358 114.408 115.700 0.111 0.000 2.722 165 S HA 0.502 4.971 4.470 -0.001 0.000 0.292 165 S C 1.536 176.150 174.600 0.023 0.000 1.135 165 S CA 0.228 58.410 58.200 -0.029 0.000 1.003 165 S CB 0.869 64.054 63.200 -0.024 0.000 1.067 165 S HN 2.446 nan 8.310 nan 0.000 0.546 166 C N 0.042 119.244 119.300 -0.163 0.000 2.413 166 C HA -0.050 4.409 4.460 -0.001 0.000 0.276 166 C C 2.454 177.428 174.990 -0.026 0.000 1.248 166 C CA 1.330 60.416 59.018 0.114 0.000 1.742 166 C CB -2.317 25.546 27.740 0.205 0.000 2.017 166 C HN 0.898 nan 8.230 nan 0.000 0.481 167 T N 1.243 115.780 114.554 -0.030 0.000 2.777 167 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 167 T C 1.872 176.430 174.700 -0.237 0.000 1.040 167 T CA 2.299 64.256 62.100 -0.239 0.000 1.141 167 T CB -0.743 68.159 68.868 0.057 0.000 0.868 167 T HN 0.699 nan 8.240 nan 0.000 0.444 168 T N 2.611 117.112 114.554 -0.089 0.000 2.746 168 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 168 T C 1.932 176.586 174.700 -0.076 0.000 1.039 168 T CA 0.869 62.932 62.100 -0.061 0.000 1.142 168 T CB -0.358 68.505 68.868 -0.007 0.000 0.866 168 T HN 0.379 nan 8.240 nan 0.000 0.444 169 N N 0.323 118.997 118.700 -0.043 0.000 2.453 169 N HA -0.069 4.671 4.740 -0.001 0.000 0.183 169 N C 2.014 177.454 175.510 -0.117 0.000 1.041 169 N CA 0.669 53.699 53.050 -0.034 0.000 0.900 169 N CB -0.222 38.316 38.487 0.087 0.000 0.961 169 N HN 0.412 nan 8.380 nan 0.000 0.443 170 C N 0.163 119.288 119.300 -0.291 0.000 2.538 170 C HA 0.205 4.665 4.460 -0.001 0.000 0.281 170 C C 2.579 177.441 174.990 -0.214 0.000 1.320 170 C CA -0.228 58.576 59.018 -0.356 0.000 1.714 170 C CB -1.060 26.112 27.740 -0.947 0.000 2.095 170 C HN 0.347 nan 8.230 nan 0.000 0.497 171 L N 1.187 122.286 121.223 -0.208 0.000 2.044 171 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 171 L C 2.881 179.701 176.870 -0.084 0.000 1.075 171 L CA 1.835 56.598 54.840 -0.128 0.000 0.747 171 L CB -0.790 41.205 42.059 -0.107 0.000 0.903 171 L HN 0.438 nan 8.230 nan 0.000 0.435 172 A N 0.620 123.398 122.820 -0.069 0.000 1.908 172 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 172 A C -0.248 177.336 177.584 -0.001 0.000 1.181 172 A CA 1.712 53.728 52.037 -0.034 0.000 0.627 172 A CB -1.824 17.154 19.000 -0.037 0.000 0.818 172 A HN 0.368 nan 8.150 nan 0.000 0.445 173 P HA -0.152 nan 4.420 nan 0.000 0.216 173 P C 1.367 178.689 177.300 0.036 0.000 1.150 173 P CA 0.908 64.023 63.100 0.026 0.000 0.837 173 P CB -0.079 31.616 31.700 -0.007 0.000 0.786 174 I N -1.089 119.464 120.570 -0.028 0.000 2.179 174 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 174 I C 2.231 178.283 176.117 -0.107 0.000 1.088 174 I CA 1.670 62.919 61.300 -0.084 0.000 1.357 174 I CB -1.501 36.435 38.000 -0.106 0.000 1.051 174 I HN -0.120 nan 8.210 nan 0.000 0.409 175 V N 0.526 120.387 119.914 -0.088 0.000 2.427 175 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 175 V C 2.589 178.672 176.094 -0.019 0.000 1.051 175 V CA 1.689 63.921 62.300 -0.113 0.000 1.048 175 V CB -1.050 30.724 31.823 -0.083 0.000 0.666 175 V HN 0.495 nan 8.190 nan 0.000 0.456 176 H N 0.066 119.111 119.070 -0.041 0.000 2.319 176 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 176 H C 2.277 177.639 175.328 0.057 0.000 1.092 176 H CA 2.204 58.260 56.048 0.013 0.000 1.302 176 H CB 0.187 29.972 29.762 0.039 0.000 1.373 176 H HN 0.285 nan 8.280 nan 0.000 0.497 177 V N 1.515 121.447 119.914 0.029 0.000 2.343 177 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 177 V C 3.002 179.130 176.094 0.056 0.000 1.051 177 V CA 1.419 63.746 62.300 0.046 0.000 1.036 177 V CB -0.606 31.247 31.823 0.050 0.000 0.654 177 V HN 0.343 nan 8.190 nan 0.000 0.451 178 L N -0.510 120.720 121.223 0.013 0.000 2.012 178 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 178 L C 2.493 179.427 176.870 0.107 0.000 1.073 178 L CA 1.397 56.305 54.840 0.112 0.000 0.748 178 L CB -0.725 41.191 42.059 -0.237 0.000 0.891 178 L HN 0.208 nan 8.230 nan 0.000 0.431 179 V N -0.354 119.546 119.914 -0.023 0.000 2.237 179 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 179 V C 2.527 178.550 176.094 -0.118 0.000 1.046 179 V CA 1.736 64.005 62.300 -0.052 0.000 1.007 179 V CB -0.493 31.300 31.823 -0.049 0.000 0.638 179 V HN 0.312 nan 8.190 nan 0.000 0.445 180 K N 0.117 120.394 120.400 -0.205 0.000 2.097 180 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 180 K C 2.027 178.489 176.600 -0.230 0.000 1.049 180 K CA 1.100 57.229 56.287 -0.264 0.000 0.933 180 K CB -0.385 31.861 32.500 -0.423 0.000 0.717 180 K HN 0.390 nan 8.250 nan 0.000 0.442 181 E N -0.964 119.115 120.200 -0.202 0.000 2.427 181 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 181 E C 0.991 177.262 176.600 -0.548 0.000 1.028 181 E CA 0.884 57.071 56.400 -0.356 0.000 0.864 181 E CB 0.159 29.641 29.700 -0.363 0.000 0.813 181 E HN 0.433 nan 8.360 nan 0.000 0.514 182 G N 0.643 109.224 108.800 -0.365 0.000 2.157 182 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.248 182 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.248 182 G C 0.712 175.470 174.900 -0.237 0.000 0.979 182 G CA 0.314 45.250 45.100 -0.273 0.000 0.650 182 G HN 0.243 nan 8.290 nan 0.000 0.529 183 F N 1.158 121.112 119.950 0.007 0.000 2.134 183 F HA 0.333 4.859 4.527 -0.001 0.000 0.299 183 F C 2.213 178.078 175.800 0.107 0.000 1.097 183 F CA 2.021 60.062 58.000 0.070 0.000 1.264 183 F CB -0.698 38.359 39.000 0.095 0.000 1.001 183 F HN 1.155 nan 8.300 nan 0.000 0.479 184 G N -0.170 108.763 108.800 0.223 0.000 2.829 184 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.628 184 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.628 184 G C -1.243 173.798 174.900 0.235 0.000 1.412 184 G CA -0.598 44.598 45.100 0.160 0.000 0.864 184 G HN 0.285 nan 8.290 nan 0.000 0.544 185 V N 1.544 121.561 119.914 0.171 0.000 2.462 185 V HA 0.326 4.446 4.120 -0.001 0.000 0.288 185 V C 1.131 177.321 176.094 0.159 0.000 1.020 185 V CA -0.045 62.386 62.300 0.218 0.000 0.857 185 V CB 1.039 32.920 31.823 0.096 0.000 1.013 185 V HN 0.945 nan 8.190 nan 0.000 0.431 186 Q N 2.019 121.920 119.800 0.169 0.000 1.967 186 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 186 Q C 0.711 176.767 176.000 0.093 0.000 0.985 186 Q CA 1.948 57.815 55.803 0.107 0.000 0.839 186 Q CB 0.241 29.032 28.738 0.089 0.000 0.906 186 Q HN 0.908 nan 8.270 nan 0.000 0.423 187 T N -3.297 111.319 114.554 0.103 0.000 2.843 187 T HA 0.719 5.069 4.350 -0.001 0.000 0.302 187 T C -0.549 174.213 174.700 0.103 0.000 1.232 187 T CA -0.594 61.555 62.100 0.082 0.000 1.009 187 T CB 2.097 70.999 68.868 0.057 0.000 1.254 187 T HN 0.275 nan 8.240 nan 0.000 0.504 188 G N 0.272 109.120 108.800 0.079 0.000 2.733 188 G HA2 0.637 4.597 3.960 -0.001 0.000 0.297 188 G HA3 0.637 4.597 3.960 -0.001 0.000 0.297 188 G C -1.955 172.969 174.900 0.041 0.000 1.422 188 G CA -0.913 44.236 45.100 0.082 0.000 0.942 188 G HN 0.839 nan 8.290 nan 0.000 0.510 189 L N 1.419 122.659 121.223 0.028 0.000 2.381 189 L HA 0.668 5.008 4.340 -0.001 0.000 0.274 189 L C -0.002 176.886 176.870 0.030 0.000 0.988 189 L CA -0.861 53.995 54.840 0.027 0.000 0.824 189 L CB 2.233 44.312 42.059 0.034 0.000 1.263 189 L HN 0.784 nan 8.230 nan 0.000 0.410 190 M N 1.105 120.721 119.600 0.027 0.000 2.528 190 M HA 0.725 5.204 4.480 -0.001 0.000 0.321 190 M C -0.850 175.478 176.300 0.046 0.000 1.153 190 M CA -0.061 55.257 55.300 0.031 0.000 0.951 190 M CB 2.140 34.747 32.600 0.012 0.000 1.705 190 M HN 0.270 nan 8.290 nan 0.000 0.451 191 T N 1.370 115.966 114.554 0.071 0.000 2.807 191 T HA 0.474 4.824 4.350 -0.001 0.000 0.279 191 T C -0.814 173.953 174.700 0.111 0.000 0.993 191 T CA -0.525 61.646 62.100 0.119 0.000 0.970 191 T CB 1.623 70.624 68.868 0.221 0.000 0.950 191 T HN 0.804 nan 8.240 nan 0.000 0.441 192 T N 3.310 117.947 114.554 0.137 0.000 2.767 192 T HA 0.535 4.884 4.350 -0.001 0.000 0.284 192 T C -0.252 174.570 174.700 0.204 0.000 0.973 192 T CA -0.652 61.549 62.100 0.167 0.000 0.996 192 T CB -0.147 68.878 68.868 0.261 0.000 0.927 192 T HN 0.298 nan 8.240 nan 0.000 0.456 193 I N 6.385 127.019 120.570 0.107 0.000 2.322 193 I HA 0.287 4.457 4.170 -0.001 0.000 0.292 193 I C 0.513 176.662 176.117 0.052 0.000 1.060 193 I CA -0.234 61.128 61.300 0.104 0.000 1.309 193 I CB 0.337 38.335 38.000 -0.004 0.000 1.415 193 I HN 0.540 nan 8.210 nan 0.000 0.492 194 H N 5.106 124.201 119.070 0.043 0.000 2.505 194 H HA 0.433 4.989 4.556 -0.001 0.000 0.338 194 H C -0.334 174.982 175.328 -0.020 0.000 1.057 194 H CA -0.438 55.610 56.048 -0.001 0.000 1.202 194 H CB 1.689 31.478 29.762 0.045 0.000 1.466 194 H HN 0.503 nan 8.280 nan 0.000 0.499 195 S N 3.699 119.389 115.700 -0.015 0.000 2.563 195 S HA -0.018 4.451 4.470 -0.001 0.000 0.284 195 S C -0.213 174.469 174.600 0.138 0.000 1.331 195 S CA -0.185 57.977 58.200 -0.063 0.000 1.047 195 S CB -0.071 63.011 63.200 -0.196 0.000 0.859 195 S HN 0.461 nan 8.310 nan 0.000 0.514 196 Y N 0.656 121.034 120.300 0.131 0.000 2.330 196 Y HA 0.563 5.112 4.550 -0.001 0.000 0.341 196 Y C 0.802 176.757 175.900 0.092 0.000 1.278 196 Y CA -0.846 57.312 58.100 0.098 0.000 1.453 196 Y CB -0.421 38.075 38.460 0.061 0.000 1.342 196 Y HN 0.632 nan 8.280 nan 0.000 0.590 197 T N -3.128 111.624 114.554 0.329 0.000 2.804 197 T HA 0.661 5.011 4.350 -0.001 0.000 0.290 197 T C 0.873 175.661 174.700 0.147 0.000 1.099 197 T CA -0.619 61.605 62.100 0.206 0.000 1.011 197 T CB 1.172 70.110 68.868 0.116 0.000 1.291 197 T HN 0.919 nan 8.240 nan 0.000 0.523 198 A N 0.624 123.503 122.820 0.098 0.000 2.024 198 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 198 A C 2.331 179.937 177.584 0.036 0.000 1.164 198 A CA 2.447 54.522 52.037 0.063 0.000 0.643 198 A CB -1.706 17.322 19.000 0.047 0.000 0.806 198 A HN 1.188 nan 8.150 nan 0.000 0.451 199 T N -2.754 111.817 114.554 0.029 0.000 3.067 199 T HA 0.088 4.438 4.350 -0.001 0.000 0.261 199 T C 0.998 175.704 174.700 0.009 0.000 1.110 199 T CA 0.399 62.506 62.100 0.011 0.000 1.113 199 T CB -0.177 68.690 68.868 -0.000 0.000 0.917 199 T HN 0.579 nan 8.240 nan 0.000 0.499 200 Q N 0.736 120.546 119.800 0.018 0.000 2.414 200 Q HA 0.383 4.723 4.340 -0.001 0.000 0.206 200 Q C -0.404 175.576 176.000 -0.034 0.000 1.058 200 Q CA -0.412 55.392 55.803 0.001 0.000 1.025 200 Q CB 0.543 29.294 28.738 0.022 0.000 1.196 200 Q HN 0.141 nan 8.270 nan 0.000 0.586 201 K N 0.717 121.082 120.400 -0.058 0.000 2.345 201 K HA 0.191 4.510 4.320 -0.001 0.000 0.255 201 K C 0.661 177.197 176.600 -0.107 0.000 0.934 201 K CA -0.191 56.057 56.287 -0.065 0.000 0.801 201 K CB 1.781 34.257 32.500 -0.039 0.000 1.137 201 K HN 0.790 nan 8.250 nan 0.000 0.424 202 T N -1.470 113.022 114.554 -0.104 0.000 2.652 202 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 202 T C 1.302 175.950 174.700 -0.086 0.000 1.039 202 T CA 1.280 63.310 62.100 -0.117 0.000 1.153 202 T CB -0.443 68.377 68.868 -0.079 0.000 0.863 202 T HN 0.454 nan 8.240 nan 0.000 0.428 203 V N -1.269 118.610 119.914 -0.058 0.000 2.960 203 V HA 0.556 4.676 4.120 -0.001 0.000 0.315 203 V C -1.288 174.784 176.094 -0.036 0.000 1.087 203 V CA -1.597 60.678 62.300 -0.042 0.000 0.982 203 V CB 1.636 33.439 31.823 -0.033 0.000 1.039 203 V HN 0.065 nan 8.190 nan 0.000 0.437 204 D N 2.523 122.906 120.400 -0.029 0.000 2.819 204 D HA 0.386 5.025 4.640 -0.001 0.000 0.236 204 D C 0.453 176.732 176.300 -0.036 0.000 1.181 204 D CA 1.768 55.751 54.000 -0.028 0.000 0.855 204 D CB 0.448 41.232 40.800 -0.026 0.000 1.146 204 D HN 1.120 nan 8.370 nan 0.000 0.540 205 G N 0.416 109.193 108.800 -0.037 0.000 3.105 205 G HA2 0.540 4.500 3.960 -0.001 0.000 0.277 205 G HA3 0.540 4.500 3.960 -0.001 0.000 0.277 205 G C -0.775 174.094 174.900 -0.052 0.000 1.375 205 G CA -0.682 44.393 45.100 -0.042 0.000 0.962 205 G HN 0.289 nan 8.290 nan 0.000 0.541 206 V N 0.536 120.418 119.914 -0.053 0.000 2.530 206 V HA 0.547 4.666 4.120 -0.001 0.000 0.282 206 V C 0.513 176.587 176.094 -0.033 0.000 1.048 206 V CA -0.046 62.215 62.300 -0.065 0.000 0.997 206 V CB 1.045 32.832 31.823 -0.060 0.000 0.987 206 V HN 0.712 nan 8.190 nan 0.000 0.477 207 S N 3.299 118.984 115.700 -0.026 0.000 2.488 207 S HA 0.232 4.702 4.470 -0.001 0.000 0.151 207 S C 0.486 175.151 174.600 0.108 0.000 1.401 207 S CA -0.438 57.785 58.200 0.038 0.000 1.221 207 S CB 0.933 64.165 63.200 0.053 0.000 1.407 207 S HN 0.407 nan 8.310 nan 0.000 0.406 208 V N 4.160 124.126 119.914 0.086 0.000 2.490 208 V HA -0.135 3.985 4.120 -0.001 0.000 0.250 208 V C 2.351 178.639 176.094 0.324 0.000 1.061 208 V CA 2.210 64.603 62.300 0.155 0.000 1.064 208 V CB -0.505 31.369 31.823 0.086 0.000 0.670 208 V HN 0.860 nan 8.190 nan 0.000 0.461 209 K N -0.014 120.506 120.400 0.201 0.000 2.358 209 K HA 0.146 4.465 4.320 -0.001 0.000 0.197 209 K C -0.113 176.553 176.600 0.109 0.000 1.025 209 K CA 0.455 56.823 56.287 0.136 0.000 1.104 209 K CB 0.440 32.981 32.500 0.068 0.000 0.855 209 K HN 0.395 nan 8.250 nan 0.000 0.531 210 D N -0.324 120.196 120.400 0.199 0.000 2.312 210 D HA 0.094 4.734 4.640 -0.001 0.000 0.229 210 D C -0.242 176.228 176.300 0.283 0.000 1.337 210 D CA -0.564 53.525 54.000 0.149 0.000 0.964 210 D CB 0.113 40.951 40.800 0.063 0.000 1.456 210 D HN -0.014 nan 8.370 nan 0.000 0.547 211 W N 2.740 124.032 121.300 -0.014 0.000 2.381 211 W HA 0.055 4.715 4.660 -0.000 0.000 0.301 211 W C 1.990 178.504 176.519 -0.007 0.000 1.205 211 W CA 0.418 57.758 57.345 -0.009 0.000 1.285 211 W CB -0.550 28.907 29.460 -0.006 0.000 1.133 211 W HN 0.414 nan 8.180 nan 0.000 0.521 212 R N -0.542 120.088 120.500 0.217 0.000 2.092 212 R HA -0.043 4.296 4.340 -0.001 0.000 0.231 212 R C 2.404 178.756 176.300 0.088 0.000 1.119 212 R CA 1.427 57.602 56.100 0.124 0.000 0.970 212 R CB -1.237 29.110 30.300 0.078 0.000 0.864 212 R HN 0.203 nan 8.270 nan 0.000 0.440 213 G N 0.165 109.011 108.800 0.077 0.000 2.625 213 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.214 213 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.214 213 G C 1.229 176.154 174.900 0.041 0.000 1.132 213 G CA 0.565 45.694 45.100 0.048 0.000 0.782 213 G HN 0.440 nan 8.290 nan 0.000 0.538 214 G N -0.028 108.804 108.800 0.053 0.000 2.777 214 G HA2 0.062 4.021 3.960 -0.001 0.000 0.211 214 G HA3 0.062 4.021 3.960 -0.001 0.000 0.211 214 G C 0.910 175.814 174.900 0.007 0.000 1.149 214 G CA -0.455 44.658 45.100 0.021 0.000 0.785 214 G HN 0.160 nan 8.290 nan 0.000 0.536 215 R N 0.764 121.278 120.500 0.023 0.000 2.539 215 R HA 0.432 4.771 4.340 -0.001 0.000 0.275 215 R C 0.427 176.727 176.300 -0.000 0.000 1.077 215 R CA -0.516 55.594 56.100 0.016 0.000 1.097 215 R CB 0.417 30.740 30.300 0.039 0.000 1.018 215 R HN 0.082 nan 8.270 nan 0.000 0.483 216 A N 2.056 124.869 122.820 -0.012 0.000 2.572 216 A HA 0.103 4.422 4.320 -0.001 0.000 0.256 216 A C 1.367 178.931 177.584 -0.033 0.000 1.041 216 A CA 0.858 52.876 52.037 -0.033 0.000 0.790 216 A CB -0.178 18.807 19.000 -0.026 0.000 0.947 216 A HN 0.851 nan 8.150 nan 0.000 0.518 217 A N 3.086 125.850 122.820 -0.094 0.000 1.929 217 A HA 0.266 4.586 4.320 -0.001 0.000 0.216 217 A C 2.034 179.589 177.584 -0.049 0.000 1.176 217 A CA 1.665 53.642 52.037 -0.099 0.000 0.628 217 A CB -0.292 18.546 19.000 -0.271 0.000 0.816 217 A HN 1.758 nan 8.150 nan 0.000 0.444 218 A N -0.502 122.239 122.820 -0.133 0.000 2.345 218 A HA 0.414 4.733 4.320 -0.001 0.000 0.225 218 A C 1.248 178.880 177.584 0.080 0.000 1.243 218 A CA 0.910 52.966 52.037 0.031 0.000 0.875 218 A CB -0.277 18.692 19.000 -0.051 0.000 0.929 218 A HN 1.028 nan 8.150 nan 0.000 0.502 219 V N -4.061 115.882 119.914 0.048 0.000 3.330 219 V HA 0.371 4.491 4.120 -0.001 0.000 0.309 219 V C -0.389 175.737 176.094 0.054 0.000 1.481 219 V CA -0.646 61.682 62.300 0.047 0.000 1.068 219 V CB -0.605 31.232 31.823 0.023 0.000 0.935 219 V HN 0.301 nan 8.190 nan 0.000 0.453 220 N N 0.726 119.469 118.700 0.072 0.000 2.229 220 N HA 0.633 5.372 4.740 -0.001 0.000 0.298 220 N C -1.187 174.386 175.510 0.106 0.000 1.114 220 N CA -0.452 52.645 53.050 0.078 0.000 0.776 220 N CB 2.981 41.511 38.487 0.071 0.000 1.501 220 N HN 0.161 nan 8.380 nan 0.000 0.474 221 I N 2.079 122.712 120.570 0.104 0.000 2.337 221 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 221 I C 0.064 176.292 176.117 0.185 0.000 1.046 221 I CA -0.047 61.338 61.300 0.143 0.000 1.324 221 I CB 0.453 38.513 38.000 0.101 0.000 1.409 221 I HN 0.248 nan 8.210 nan 0.000 0.494 222 I N 8.969 129.660 120.570 0.202 0.000 2.437 222 I HA 0.316 4.486 4.170 -0.001 0.000 0.279 222 I C -2.341 173.848 176.117 0.119 0.000 1.028 222 I CA -2.042 59.347 61.300 0.149 0.000 1.142 222 I CB 1.357 39.419 38.000 0.103 0.000 1.266 222 I HN 0.237 nan 8.210 nan 0.000 0.461 223 P HA 0.106 nan 4.420 nan 0.000 0.269 223 P C -0.539 176.663 177.300 -0.164 0.000 1.215 223 P CA -0.041 62.947 63.100 -0.186 0.000 0.780 223 P CB 0.870 32.472 31.700 -0.162 0.000 0.898 224 S N 0.138 115.687 115.700 -0.251 0.000 2.535 224 S HA 0.455 4.924 4.470 -0.001 0.000 0.272 224 S C -0.739 173.751 174.600 -0.183 0.000 1.149 224 S CA -0.594 57.506 58.200 -0.166 0.000 0.888 224 S CB 0.443 63.569 63.200 -0.123 0.000 1.110 224 S HN 0.541 nan 8.310 nan 0.000 0.463 225 T N 1.491 115.964 114.554 -0.135 0.000 2.855 225 T HA 0.451 4.800 4.350 -0.001 0.000 0.322 225 T C 0.274 174.918 174.700 -0.093 0.000 1.088 225 T CA -0.128 61.908 62.100 -0.108 0.000 1.104 225 T CB 0.852 69.670 68.868 -0.083 0.000 0.996 225 T HN 0.684 nan 8.240 nan 0.000 0.549 226 T N -0.335 114.176 114.554 -0.071 0.000 2.956 226 T HA 0.587 4.937 4.350 -0.001 0.000 0.312 226 T C 0.891 175.570 174.700 -0.034 0.000 1.151 226 T CA -0.146 61.923 62.100 -0.051 0.000 1.024 226 T CB 1.269 70.115 68.868 -0.037 0.000 1.140 226 T HN 0.903 nan 8.240 nan 0.000 0.473 227 G N 1.258 110.043 108.800 -0.025 0.000 3.189 227 G HA2 0.416 4.376 3.960 -0.001 0.000 0.225 227 G HA3 0.416 4.376 3.960 -0.001 0.000 0.225 227 G C 1.431 176.325 174.900 -0.010 0.000 1.159 227 G CA 0.614 45.704 45.100 -0.016 0.000 0.763 227 G HN 0.938 nan 8.290 nan 0.000 0.549 228 A N 1.185 123.999 122.820 -0.009 0.000 1.877 228 A HA 0.226 4.545 4.320 -0.001 0.000 0.216 228 A C 2.705 180.281 177.584 -0.014 0.000 1.186 228 A CA 2.189 54.221 52.037 -0.008 0.000 0.620 228 A CB -0.544 18.454 19.000 -0.003 0.000 0.822 228 A HN 0.639 nan 8.150 nan 0.000 0.443 229 A N -0.686 122.126 122.820 -0.013 0.000 1.930 229 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 229 A C 2.100 179.680 177.584 -0.007 0.000 1.176 229 A CA 1.706 53.736 52.037 -0.013 0.000 0.632 229 A CB -0.379 18.616 19.000 -0.008 0.000 0.819 229 A HN 0.520 nan 8.150 nan 0.000 0.445 230 K N -0.057 120.340 120.400 -0.005 0.000 2.057 230 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 230 K C 2.060 178.660 176.600 0.001 0.000 1.049 230 K CA 1.230 57.516 56.287 -0.001 0.000 0.931 230 K CB -0.310 32.189 32.500 -0.003 0.000 0.714 230 K HN 0.362 nan 8.250 nan 0.000 0.440 231 A N 0.484 123.303 122.820 -0.001 0.000 2.019 231 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 231 A C 2.145 179.730 177.584 0.001 0.000 1.164 231 A CA 1.411 53.450 52.037 0.002 0.000 0.644 231 A CB -0.483 18.519 19.000 0.003 0.000 0.805 231 A HN 0.180 nan 8.150 nan 0.000 0.449 232 V N -0.058 119.854 119.914 -0.004 0.000 2.343 232 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 232 V C 2.789 178.886 176.094 0.004 0.000 1.051 232 V CA 1.904 64.201 62.300 -0.005 0.000 1.036 232 V CB -1.412 30.402 31.823 -0.014 0.000 0.654 232 V HN 0.615 nan 8.190 nan 0.000 0.451 233 G N -1.256 107.547 108.800 0.006 0.000 2.516 233 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 233 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 233 G C 1.533 176.441 174.900 0.013 0.000 1.107 233 G CA 0.971 46.077 45.100 0.011 0.000 0.747 233 G HN 0.465 nan 8.290 nan 0.000 0.567 234 M N -0.733 118.874 119.600 0.010 0.000 2.501 234 M HA 0.162 4.641 4.480 -0.001 0.000 0.261 234 M C 2.213 178.518 176.300 0.009 0.000 1.129 234 M CA 0.301 55.608 55.300 0.011 0.000 1.126 234 M CB 0.642 33.248 32.600 0.010 0.000 1.359 234 M HN 0.114 nan 8.290 nan 0.000 0.471 235 V N -0.007 119.911 119.914 0.006 0.000 2.685 235 V HA 0.063 4.182 4.120 -0.001 0.000 0.244 235 V C 0.872 176.974 176.094 0.013 0.000 1.054 235 V CA 0.951 63.251 62.300 0.000 0.000 1.076 235 V CB 0.323 32.140 31.823 -0.010 0.000 0.725 235 V HN 0.262 nan 8.190 nan 0.000 0.467 236 I N 1.186 121.771 120.570 0.025 0.000 2.503 236 I HA 0.248 4.417 4.170 -0.001 0.000 0.277 236 I C -1.918 174.219 176.117 0.033 0.000 1.078 236 I CA -1.601 59.727 61.300 0.047 0.000 1.184 236 I CB 1.591 39.631 38.000 0.067 0.000 1.353 236 I HN 0.100 nan 8.210 nan 0.000 0.490 237 P HA -0.173 nan 4.420 nan 0.000 0.221 237 P C 1.473 178.787 177.300 0.022 0.000 1.145 237 P CA 1.155 64.269 63.100 0.024 0.000 0.795 237 P CB 0.124 31.838 31.700 0.024 0.000 0.775 238 S N -2.096 113.618 115.700 0.024 0.000 2.561 238 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 238 S C 1.472 176.086 174.600 0.023 0.000 0.977 238 S CA 1.143 59.355 58.200 0.021 0.000 0.926 238 S CB -1.489 61.722 63.200 0.018 0.000 0.769 238 S HN 0.272 nan 8.310 nan 0.000 0.533 239 T N -2.046 112.522 114.554 0.023 0.000 3.092 239 T HA 0.256 4.606 4.350 -0.001 0.000 0.258 239 T C 0.322 175.033 174.700 0.020 0.000 1.031 239 T CA -0.455 61.658 62.100 0.022 0.000 0.925 239 T CB -0.171 68.706 68.868 0.015 0.000 1.036 239 T HN 0.259 nan 8.240 nan 0.000 0.544 240 Q N 1.772 121.583 119.800 0.019 0.000 2.286 240 Q HA 0.411 4.750 4.340 -0.001 0.000 0.290 240 Q C 1.470 177.481 176.000 0.018 0.000 1.049 240 Q CA 1.371 57.184 55.803 0.017 0.000 0.923 240 Q CB -0.229 28.519 28.738 0.016 0.000 1.183 240 Q HN 0.610 nan 8.270 nan 0.000 0.383 241 G N 4.011 112.820 108.800 0.015 0.000 2.189 241 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.267 241 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.267 241 G C 0.608 175.520 174.900 0.020 0.000 0.975 241 G CA 0.747 45.856 45.100 0.016 0.000 0.644 241 G HN 0.651 nan 8.290 nan 0.000 0.537 242 K N -0.882 119.532 120.400 0.023 0.000 2.354 242 K HA 0.440 4.759 4.320 -0.001 0.000 0.194 242 K C 0.586 177.206 176.600 0.032 0.000 1.038 242 K CA 0.284 56.590 56.287 0.032 0.000 1.052 242 K CB 0.516 33.039 32.500 0.039 0.000 0.861 242 K HN 0.391 nan 8.250 nan 0.000 0.535 243 L N 0.218 121.454 121.223 0.022 0.000 2.410 243 L HA 0.391 4.730 4.340 -0.001 0.000 0.270 243 L C -0.253 176.623 176.870 0.011 0.000 0.983 243 L CA -0.611 54.240 54.840 0.018 0.000 0.822 243 L CB 2.163 44.227 42.059 0.009 0.000 1.285 243 L HN -0.169 nan 8.230 nan 0.000 0.409 244 T N 0.819 115.380 114.554 0.011 0.000 2.626 244 T HA 0.949 5.299 4.350 -0.001 0.000 0.279 244 T C -0.674 174.027 174.700 0.002 0.000 0.983 244 T CA -0.030 62.071 62.100 0.002 0.000 1.059 244 T CB 2.167 71.034 68.868 -0.002 0.000 1.396 244 T HN 0.891 nan 8.240 nan 0.000 0.519 245 G N 0.257 109.052 108.800 -0.008 0.000 2.342 245 G HA2 0.542 4.501 3.960 -0.001 0.000 0.297 245 G HA3 0.542 4.501 3.960 -0.001 0.000 0.297 245 G C -1.399 173.479 174.900 -0.037 0.000 1.313 245 G CA -0.173 44.922 45.100 -0.009 0.000 0.830 245 G HN 0.981 nan 8.290 nan 0.000 0.506 246 M N -1.527 118.041 119.600 -0.053 0.000 2.948 246 M HA 0.899 5.379 4.480 -0.001 0.000 0.278 246 M C -0.777 175.452 176.300 -0.120 0.000 1.293 246 M CA -0.991 54.231 55.300 -0.130 0.000 0.777 246 M CB 1.824 34.280 32.600 -0.240 0.000 1.713 246 M HN 0.973 nan 8.290 nan 0.000 0.444 247 S N -0.297 115.267 115.700 -0.227 0.000 2.536 247 S HA 0.811 5.280 4.470 -0.001 0.000 0.287 247 S C -1.990 172.407 174.600 -0.337 0.000 1.101 247 S CA -0.595 57.528 58.200 -0.128 0.000 0.950 247 S CB 1.118 64.265 63.200 -0.089 0.000 1.056 247 S HN 0.525 nan 8.310 nan 0.000 0.481 248 F N 2.965 122.951 119.950 0.060 0.000 2.449 248 F HA 0.534 5.061 4.527 -0.001 0.000 0.342 248 F C 0.653 176.504 175.800 0.085 0.000 1.127 248 F CA -0.801 57.232 58.000 0.055 0.000 0.975 248 F CB 1.553 40.579 39.000 0.043 0.000 1.146 248 F HN 0.373 nan 8.300 nan 0.000 0.444 249 R N 2.667 123.297 120.500 0.218 0.000 2.265 249 R HA 0.658 4.998 4.340 -0.001 0.000 0.314 249 R C -0.793 175.635 176.300 0.212 0.000 1.053 249 R CA -0.690 55.528 56.100 0.198 0.000 0.931 249 R CB 1.299 31.678 30.300 0.131 0.000 1.024 249 R HN 0.536 nan 8.270 nan 0.000 0.457 250 V N 0.427 120.457 119.914 0.192 0.000 3.001 250 V HA 0.533 4.652 4.120 -0.001 0.000 0.314 250 V C -2.575 173.621 176.094 0.170 0.000 1.099 250 V CA -3.129 59.267 62.300 0.159 0.000 0.989 250 V CB 2.211 34.095 31.823 0.103 0.000 1.040 250 V HN 0.547 nan 8.190 nan 0.000 0.434 251 P HA 0.200 nan 4.420 nan 0.000 0.238 251 P C -0.275 177.065 177.300 0.067 0.000 1.729 251 P CA 0.596 63.869 63.100 0.288 0.000 1.055 251 P CB -0.753 31.079 31.700 0.219 0.000 1.980 252 T N -2.114 112.287 114.554 -0.255 0.000 2.893 252 T HA 0.421 4.770 4.350 -0.001 0.000 0.293 252 T C -2.343 171.803 174.700 -0.923 0.000 1.027 252 T CA -2.434 59.437 62.100 -0.383 0.000 0.988 252 T CB 2.495 71.254 68.868 -0.181 0.000 1.043 252 T HN -0.149 nan 8.240 nan 0.000 0.461 253 P HA 0.170 nan 4.420 nan 0.000 0.227 253 P C -0.176 176.942 177.300 -0.304 0.000 1.161 253 P CA 0.869 63.609 63.100 -0.600 0.000 0.788 253 P CB 0.180 31.797 31.700 -0.139 0.000 0.822 254 D N -2.042 118.211 120.400 -0.246 0.000 2.648 254 D HA 0.386 5.026 4.640 -0.001 0.000 0.244 254 D C -1.564 174.653 176.300 -0.139 0.000 1.244 254 D CA -0.473 53.441 54.000 -0.144 0.000 0.772 254 D CB 1.532 42.273 40.800 -0.100 0.000 1.379 254 D HN -0.254 nan 8.370 nan 0.000 0.428 255 V N 0.642 120.476 119.914 -0.133 0.000 3.288 255 V HA 0.068 4.188 4.120 -0.001 0.000 0.473 255 V C -0.578 175.362 176.094 -0.257 0.000 0.682 255 V CA 0.194 62.413 62.300 -0.134 0.000 2.015 255 V CB -0.869 30.958 31.823 0.006 0.000 2.472 255 V HN 0.665 nan 8.190 nan 0.000 0.499 256 S N 2.165 117.549 115.700 -0.527 0.000 2.697 256 S HA 0.922 5.391 4.470 -0.001 0.000 0.289 256 S C -0.679 173.617 174.600 -0.506 0.000 1.149 256 S CA -0.240 57.547 58.200 -0.689 0.000 0.850 256 S CB 2.558 64.980 63.200 -1.296 0.000 1.151 256 S HN 1.652 nan 8.310 nan 0.000 0.491 257 V N 1.364 121.065 119.914 -0.354 0.000 2.760 257 V HA 0.649 4.768 4.120 -0.001 0.000 0.309 257 V C -1.262 174.778 176.094 -0.090 0.000 1.077 257 V CA -0.499 61.553 62.300 -0.413 0.000 0.910 257 V CB 1.922 33.006 31.823 -1.233 0.000 1.008 257 V HN 0.676 nan 8.190 nan 0.000 0.424 258 V N 5.066 124.954 119.914 -0.043 0.000 2.465 258 V HA 0.423 4.543 4.120 -0.001 0.000 0.279 258 V C -0.385 175.649 176.094 -0.101 0.000 1.045 258 V CA -0.179 62.102 62.300 -0.032 0.000 0.938 258 V CB 1.675 33.465 31.823 -0.056 0.000 0.986 258 V HN 0.965 nan 8.190 nan 0.000 0.467 259 D N 4.881 125.252 120.400 -0.048 0.000 2.464 259 D HA 0.306 4.946 4.640 -0.001 0.000 0.243 259 D C -0.825 175.482 176.300 0.013 0.000 1.104 259 D CA -0.392 53.589 54.000 -0.032 0.000 0.883 259 D CB 1.212 41.997 40.800 -0.025 0.000 1.050 259 D HN 0.339 nan 8.370 nan 0.000 0.524 260 L N 3.495 124.732 121.223 0.025 0.000 2.257 260 L HA 0.531 4.870 4.340 -0.001 0.000 0.290 260 L C -0.643 176.284 176.870 0.096 0.000 1.044 260 L CA -0.010 54.860 54.840 0.050 0.000 0.810 260 L CB 1.487 43.562 42.059 0.028 0.000 1.193 260 L HN 0.212 nan 8.230 nan 0.000 0.425 261 T N 6.717 121.300 114.554 0.048 0.000 2.758 261 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 261 T C -0.662 174.002 174.700 -0.061 0.000 0.981 261 T CA -0.088 61.974 62.100 -0.063 0.000 0.965 261 T CB 0.287 69.068 68.868 -0.146 0.000 0.927 261 T HN 0.449 nan 8.240 nan 0.000 0.448 262 F N 0.304 120.076 119.950 -0.297 0.000 2.620 262 F HA 0.816 5.342 4.527 -0.001 0.000 0.320 262 F C -0.254 175.371 175.800 -0.293 0.000 1.069 262 F CA -1.315 56.549 58.000 -0.227 0.000 0.953 262 F CB 0.952 39.901 39.000 -0.085 0.000 1.322 262 F HN 0.427 nan 8.300 nan 0.000 0.479 263 T N 0.813 115.181 114.554 -0.310 0.000 2.771 263 T HA 0.810 5.159 4.350 -0.001 0.000 0.281 263 T C -0.143 174.542 174.700 -0.026 0.000 0.982 263 T CA -0.396 61.515 62.100 -0.314 0.000 0.978 263 T CB 1.005 69.823 68.868 -0.082 0.000 0.930 263 T HN 1.086 nan 8.240 nan 0.000 0.447 264 A N 2.390 125.181 122.820 -0.047 0.000 2.351 264 A HA 0.719 5.039 4.320 -0.001 0.000 0.257 264 A C 1.628 179.335 177.584 0.205 0.000 1.087 264 A CA -0.280 51.937 52.037 0.300 0.000 0.798 264 A CB -0.129 19.115 19.000 0.406 0.000 1.033 264 A HN 1.311 nan 8.150 nan 0.000 0.488 265 A N 1.691 124.642 122.820 0.218 0.000 1.968 265 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 265 A C 1.250 178.904 177.584 0.116 0.000 1.169 265 A CA 1.443 53.563 52.037 0.138 0.000 0.638 265 A CB -0.170 18.900 19.000 0.116 0.000 0.812 265 A HN 0.904 nan 8.150 nan 0.000 0.446 266 R N -1.091 119.495 120.500 0.143 0.000 2.905 266 R HA 0.490 4.830 4.340 -0.001 0.000 0.260 266 R C -1.803 174.593 176.300 0.160 0.000 1.086 266 R CA -0.963 55.208 56.100 0.119 0.000 0.978 266 R CB 0.238 30.589 30.300 0.085 0.000 1.215 266 R HN -0.084 nan 8.270 nan 0.000 0.480 267 D N 0.840 121.318 120.400 0.130 0.000 2.493 267 D HA 0.151 4.790 4.640 -0.001 0.000 0.240 267 D C -0.150 176.268 176.300 0.195 0.000 1.142 267 D CA 0.993 55.084 54.000 0.151 0.000 0.872 267 D CB 1.146 42.008 40.800 0.104 0.000 1.173 267 D HN 0.524 nan 8.370 nan 0.000 0.467 268 T N -0.379 114.325 114.554 0.251 0.000 2.606 268 T HA 0.674 5.024 4.350 -0.001 0.000 0.289 268 T C -1.440 173.367 174.700 0.178 0.000 1.113 268 T CA -0.372 61.862 62.100 0.223 0.000 1.106 268 T CB 0.818 69.868 68.868 0.302 0.000 1.611 268 T HN 0.384 nan 8.240 nan 0.000 0.471 269 S N -0.167 115.520 115.700 -0.023 0.000 2.570 269 S HA 0.504 4.973 4.470 -0.001 0.000 0.270 269 S C 0.546 174.895 174.600 -0.418 0.000 1.149 269 S CA -0.553 57.619 58.200 -0.046 0.000 0.837 269 S CB 1.151 64.371 63.200 0.034 0.000 1.124 269 S HN 0.658 nan 8.310 nan 0.000 0.465 270 I N 1.597 121.955 120.570 -0.353 0.000 2.423 270 I HA -0.093 4.076 4.170 -0.001 0.000 0.254 270 I C 2.234 178.222 176.117 -0.214 0.000 1.151 270 I CA 1.802 62.872 61.300 -0.383 0.000 1.421 270 I CB -0.524 37.449 38.000 -0.045 0.000 1.079 270 I HN 0.809 nan 8.210 nan 0.000 0.431 271 Q N 0.371 120.104 119.800 -0.111 0.000 2.084 271 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 271 Q C 2.165 178.120 176.000 -0.075 0.000 0.978 271 Q CA 1.956 57.725 55.803 -0.056 0.000 0.844 271 Q CB -0.257 28.474 28.738 -0.011 0.000 0.898 271 Q HN 0.569 nan 8.270 nan 0.000 0.426 272 E N -0.050 120.098 120.200 -0.086 0.000 2.051 272 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 272 E C 1.978 178.511 176.600 -0.110 0.000 0.991 272 E CA 1.027 57.427 56.400 0.001 0.000 0.799 272 E CB -0.174 29.614 29.700 0.147 0.000 0.748 272 E HN 0.339 nan 8.360 nan 0.000 0.449 273 I N 1.742 122.009 120.570 -0.505 0.000 2.208 273 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 273 I C 2.533 178.396 176.117 -0.423 0.000 1.097 273 I CA 1.286 62.130 61.300 -0.761 0.000 1.363 273 I CB -0.324 37.180 38.000 -0.827 0.000 1.051 273 I HN 0.171 nan 8.210 nan 0.000 0.413 274 D N 1.176 121.417 120.400 -0.265 0.000 2.178 274 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 274 D C 2.137 178.356 176.300 -0.135 0.000 0.974 274 D CA 1.420 55.335 54.000 -0.143 0.000 0.841 274 D CB 0.318 41.156 40.800 0.064 0.000 0.953 274 D HN 0.350 nan 8.370 nan 0.000 0.478 275 A N 1.057 123.823 122.820 -0.091 0.000 1.897 275 A HA 0.111 4.431 4.320 -0.001 0.000 0.215 275 A C 2.455 180.012 177.584 -0.046 0.000 1.181 275 A CA 1.734 53.737 52.037 -0.058 0.000 0.620 275 A CB -0.704 18.291 19.000 -0.009 0.000 0.821 275 A HN 0.323 nan 8.150 nan 0.000 0.443 276 A N 0.049 122.873 122.820 0.007 0.000 1.865 276 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 276 A C 2.174 179.733 177.584 -0.042 0.000 1.191 276 A CA 1.620 53.701 52.037 0.074 0.000 0.623 276 A CB -0.726 18.466 19.000 0.319 0.000 0.826 276 A HN 0.466 nan 8.150 nan 0.000 0.444 277 L N -0.872 120.233 121.223 -0.197 0.000 2.046 277 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 277 L C 2.639 179.397 176.870 -0.186 0.000 1.077 277 L CA 1.826 56.486 54.840 -0.300 0.000 0.747 277 L CB -0.410 41.194 42.059 -0.759 0.000 0.896 277 L HN 0.371 nan 8.230 nan 0.000 0.432 278 K N -0.499 119.766 120.400 -0.225 0.000 2.057 278 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 278 K C 2.281 178.834 176.600 -0.078 0.000 1.050 278 K CA 1.103 57.214 56.287 -0.294 0.000 0.935 278 K CB -0.136 32.025 32.500 -0.566 0.000 0.715 278 K HN 0.187 nan 8.250 nan 0.000 0.439 279 R N 0.921 121.387 120.500 -0.057 0.000 2.066 279 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 279 R C 2.276 178.555 176.300 -0.035 0.000 1.131 279 R CA 1.360 57.460 56.100 0.001 0.000 0.955 279 R CB -0.290 30.032 30.300 0.037 0.000 0.851 279 R HN 0.159 nan 8.270 nan 0.000 0.432 280 A N 0.991 123.741 122.820 -0.116 0.000 1.884 280 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 280 A C 2.249 179.609 177.584 -0.374 0.000 1.197 280 A CA 2.583 54.333 52.037 -0.479 0.000 0.637 280 A CB -1.124 17.607 19.000 -0.449 0.000 0.827 280 A HN 0.669 nan 8.150 nan 0.000 0.450 281 S N -0.241 115.379 115.700 -0.133 0.000 2.383 281 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 281 S C 1.833 176.448 174.600 0.024 0.000 1.030 281 S CA 1.829 60.029 58.200 -0.000 0.000 1.002 281 S CB -0.417 62.902 63.200 0.198 0.000 0.829 281 S HN 0.614 nan 8.310 nan 0.000 0.467 282 K N 0.960 121.389 120.400 0.047 0.000 2.288 282 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 282 K C 1.723 178.340 176.600 0.028 0.000 1.048 282 K CA 1.378 57.702 56.287 0.061 0.000 0.956 282 K CB -0.018 32.535 32.500 0.088 0.000 0.746 282 K HN 0.787 nan 8.250 nan 0.000 0.461 283 T N -2.017 112.528 114.554 -0.014 0.000 1.594 283 T HA -0.015 4.334 4.350 -0.001 0.000 0.179 283 T C 1.386 176.093 174.700 0.011 0.000 0.686 283 T CA -0.260 61.863 62.100 0.038 0.000 1.183 283 T CB -0.837 68.114 68.868 0.138 0.000 3.378 283 T HN 0.169 nan 8.240 nan 0.000 0.412 284 Y N 0.749 121.086 120.300 0.061 0.000 2.639 284 Y HA 0.385 4.934 4.550 -0.001 0.000 0.297 284 Y C 1.627 177.585 175.900 0.097 0.000 1.151 284 Y CA 0.104 58.250 58.100 0.076 0.000 1.335 284 Y CB -0.731 37.773 38.460 0.074 0.000 0.994 284 Y HN 0.056 nan 8.280 nan 0.000 0.548 285 M N 0.652 120.045 119.600 -0.345 0.000 2.405 285 M HA 0.193 4.672 4.480 -0.001 0.000 0.292 285 M C 0.161 176.412 176.300 -0.083 0.000 1.111 285 M CA -0.425 54.757 55.300 -0.197 0.000 0.979 285 M CB -0.266 32.148 32.600 -0.310 0.000 1.426 285 M HN 0.106 nan 8.290 nan 0.000 0.509 286 K N 0.589 120.961 120.400 -0.047 0.000 2.448 286 K HA 0.231 4.550 4.320 -0.001 0.000 0.278 286 K C 1.209 177.804 176.600 -0.008 0.000 1.009 286 K CA 1.219 57.499 56.287 -0.012 0.000 0.995 286 K CB 0.339 32.846 32.500 0.011 0.000 0.917 286 K HN 0.528 nan 8.250 nan 0.000 0.481 287 G N 3.527 112.323 108.800 -0.006 0.000 2.267 287 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 287 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 287 G C 0.624 175.513 174.900 -0.018 0.000 0.998 287 G CA 0.363 45.455 45.100 -0.013 0.000 0.620 287 G HN 0.544 nan 8.290 nan 0.000 0.529 288 I N -0.716 119.842 120.570 -0.020 0.000 3.136 288 I HA 0.421 4.590 4.170 -0.001 0.000 0.262 288 I C 0.973 177.095 176.117 0.010 0.000 1.132 288 I CA 0.363 61.649 61.300 -0.024 0.000 1.450 288 I CB -0.622 37.350 38.000 -0.047 0.000 1.315 288 I HN 0.248 nan 8.210 nan 0.000 0.460 289 L N 1.294 122.524 121.223 0.011 0.000 2.313 289 L HA 0.757 5.097 4.340 -0.001 0.000 0.283 289 L C -0.037 176.884 176.870 0.085 0.000 1.013 289 L CA -0.004 54.865 54.840 0.047 0.000 0.816 289 L CB 1.267 43.333 42.059 0.011 0.000 1.236 289 L HN 0.122 nan 8.230 nan 0.000 0.419 290 G N 3.132 112.017 108.800 0.141 0.000 2.735 290 G HA2 0.631 4.590 3.960 -0.001 0.000 0.301 290 G HA3 0.631 4.590 3.960 -0.001 0.000 0.301 290 G C -1.811 173.274 174.900 0.308 0.000 1.279 290 G CA -0.356 44.839 45.100 0.158 0.000 1.019 290 G HN 0.759 nan 8.290 nan 0.000 0.497 291 Y N -2.404 117.997 120.300 0.169 0.000 2.625 291 Y HA 0.806 5.355 4.550 -0.001 0.000 0.338 291 Y C -0.692 175.290 175.900 0.136 0.000 1.123 291 Y CA -1.194 57.029 58.100 0.204 0.000 1.046 291 Y CB 1.740 40.378 38.460 0.297 0.000 1.299 291 Y HN 0.729 nan 8.280 nan 0.000 0.464 292 T N 0.815 115.467 114.554 0.163 0.000 2.900 292 T HA 0.395 4.745 4.350 -0.001 0.000 0.295 292 T C -1.130 173.691 174.700 0.203 0.000 1.044 292 T CA -0.351 61.774 62.100 0.041 0.000 0.995 292 T CB 1.033 69.940 68.868 0.065 0.000 1.072 292 T HN 0.859 nan 8.240 nan 0.000 0.473 293 D N 1.896 122.390 120.400 0.156 0.000 2.538 293 D HA 0.274 4.913 4.640 -0.001 0.000 0.231 293 D C 0.276 176.610 176.300 0.056 0.000 1.229 293 D CA -0.319 53.762 54.000 0.136 0.000 0.828 293 D CB 0.319 41.230 40.800 0.184 0.000 1.035 293 D HN 0.540 nan 8.370 nan 0.000 0.495 294 E N 0.293 120.504 120.200 0.019 0.000 2.232 294 E HA 0.236 4.585 4.350 -0.001 0.000 0.265 294 E C -0.144 176.448 176.600 -0.013 0.000 1.001 294 E CA -0.818 55.569 56.400 -0.022 0.000 0.870 294 E CB 1.071 30.722 29.700 -0.082 0.000 1.175 294 E HN -0.000 nan 8.360 nan 0.000 0.407 295 E N 1.896 122.078 120.200 -0.030 0.000 2.110 295 E HA 0.145 4.494 4.350 -0.001 0.000 0.300 295 E C -0.425 176.144 176.600 -0.052 0.000 1.278 295 E CA 0.045 56.438 56.400 -0.011 0.000 1.365 295 E CB -0.505 29.187 29.700 -0.014 0.000 1.283 295 E HN 0.290 nan 8.360 nan 0.000 0.490 296 L N 0.851 122.033 121.223 -0.067 0.000 2.379 296 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 296 L C 0.757 177.542 176.870 -0.142 0.000 1.084 296 L CA -0.954 53.758 54.840 -0.213 0.000 0.802 296 L CB 1.024 42.785 42.059 -0.497 0.000 1.175 296 L HN 0.021 nan 8.230 nan 0.000 0.448 297 V N -1.616 118.159 119.914 -0.232 0.000 3.204 297 V HA 0.428 4.547 4.120 -0.001 0.000 0.316 297 V C 1.044 176.923 176.094 -0.358 0.000 1.160 297 V CA 0.037 62.230 62.300 -0.177 0.000 1.044 297 V CB 1.373 33.161 31.823 -0.059 0.000 1.136 297 V HN 0.901 nan 8.190 nan 0.000 0.455 298 S N 0.564 116.140 115.700 -0.208 0.000 2.370 298 S HA -0.168 4.301 4.470 -0.001 0.000 0.226 298 S C 1.990 176.542 174.600 -0.079 0.000 1.033 298 S CA 1.679 59.812 58.200 -0.111 0.000 1.011 298 S CB -1.181 62.113 63.200 0.157 0.000 0.852 298 S HN 1.752 nan 8.310 nan 0.000 0.457 299 A N 2.339 125.087 122.820 -0.121 0.000 2.032 299 A HA -0.162 4.158 4.320 -0.001 0.000 0.221 299 A C 1.815 179.258 177.584 -0.236 0.000 1.165 299 A CA 1.781 53.726 52.037 -0.153 0.000 0.645 299 A CB -0.834 18.082 19.000 -0.139 0.000 0.807 299 A HN 0.577 nan 8.150 nan 0.000 0.453 300 D N -1.266 118.913 120.400 -0.368 0.000 2.348 300 D HA -0.022 4.617 4.640 -0.001 0.000 0.216 300 D C 0.733 176.595 176.300 -0.730 0.000 0.970 300 D CA 0.780 54.432 54.000 -0.580 0.000 0.889 300 D CB -0.226 40.130 40.800 -0.739 0.000 0.912 300 D HN 0.600 nan 8.370 nan 0.000 0.524 301 F N 0.415 120.176 119.950 -0.315 0.000 2.695 301 F HA 0.265 4.791 4.527 -0.001 0.000 0.303 301 F C 1.109 176.811 175.800 -0.162 0.000 1.091 301 F CA -0.483 57.380 58.000 -0.228 0.000 1.300 301 F CB 0.068 38.940 39.000 -0.214 0.000 1.071 301 F HN -0.252 nan 8.300 nan 0.000 0.578 302 I N 2.515 123.032 120.570 -0.087 0.000 2.821 302 I HA -0.187 3.983 4.170 -0.001 0.000 0.294 302 I C 0.365 176.321 176.117 -0.267 0.000 1.210 302 I CA 0.587 61.799 61.300 -0.147 0.000 1.430 302 I CB -0.002 37.870 38.000 -0.213 0.000 1.356 302 I HN 0.389 nan 8.210 nan 0.000 0.563 303 N N 2.684 121.126 118.700 -0.430 0.000 2.909 303 N HA -0.201 4.539 4.740 -0.001 0.000 0.242 303 N C 0.075 175.231 175.510 -0.589 0.000 0.975 303 N CA 0.796 53.140 53.050 -1.176 0.000 0.921 303 N CB -1.289 36.606 38.487 -0.988 0.000 1.112 303 N HN 0.683 nan 8.380 nan 0.000 0.581 304 D N 1.445 121.754 120.400 -0.151 0.000 2.383 304 D HA 0.061 4.700 4.640 -0.001 0.000 0.252 304 D C 0.990 177.459 176.300 0.282 0.000 1.166 304 D CA 0.088 54.126 54.000 0.062 0.000 0.879 304 D CB 0.293 41.183 40.800 0.151 0.000 1.164 304 D HN 0.475 nan 8.370 nan 0.000 0.462 305 N N 2.731 121.539 118.700 0.179 0.000 2.270 305 N HA 0.009 4.749 4.740 -0.001 0.000 0.198 305 N C 0.077 175.602 175.510 0.024 0.000 1.117 305 N CA -0.535 52.533 53.050 0.029 0.000 0.845 305 N CB 0.629 38.781 38.487 -0.558 0.000 0.980 305 N HN 0.020 nan 8.380 nan 0.000 0.486 306 R N 0.990 121.541 120.500 0.086 0.000 2.582 306 R HA 0.166 4.506 4.340 -0.001 0.000 0.271 306 R C 1.217 177.590 176.300 0.123 0.000 1.078 306 R CA -0.117 56.032 56.100 0.081 0.000 1.127 306 R CB 0.777 31.134 30.300 0.095 0.000 1.038 306 R HN 0.144 nan 8.270 nan 0.000 0.500 307 S N -1.033 114.716 115.700 0.081 0.000 2.489 307 S HA 0.037 4.506 4.470 -0.001 0.000 0.228 307 S C 0.506 175.162 174.600 0.092 0.000 0.995 307 S CA 0.083 58.337 58.200 0.090 0.000 0.934 307 S CB 0.299 63.512 63.200 0.022 0.000 0.771 307 S HN 0.390 nan 8.310 nan 0.000 0.522 308 S N 1.048 116.808 115.700 0.099 0.000 2.614 308 S HA 0.577 5.047 4.470 -0.001 0.000 0.275 308 S C -1.541 173.158 174.600 0.165 0.000 1.161 308 S CA -0.792 57.471 58.200 0.104 0.000 0.969 308 S CB 0.608 63.833 63.200 0.041 0.000 1.059 308 S HN 0.221 nan 8.310 nan 0.000 0.482 309 I N 5.266 125.962 120.570 0.210 0.000 2.460 309 I HA 0.222 4.391 4.170 -0.001 0.000 0.277 309 I C -0.340 175.964 176.117 0.311 0.000 1.057 309 I CA -0.710 60.751 61.300 0.268 0.000 1.179 309 I CB 0.011 38.205 38.000 0.324 0.000 1.329 309 I HN 0.738 nan 8.210 nan 0.000 0.478 310 Y N 5.371 125.794 120.300 0.205 0.000 2.729 310 Y HA -0.028 4.522 4.550 -0.001 0.000 0.331 310 Y C 0.457 176.527 175.900 0.282 0.000 1.208 310 Y CA 0.341 58.553 58.100 0.187 0.000 1.521 310 Y CB 0.209 38.758 38.460 0.148 0.000 1.233 310 Y HN 0.498 nan 8.280 nan 0.000 0.539 311 D N 4.675 124.938 120.400 -0.229 0.000 2.411 311 D HA 0.038 4.677 4.640 -0.001 0.000 0.225 311 D C 0.789 176.709 176.300 -0.633 0.000 1.156 311 D CA 0.266 54.182 54.000 -0.140 0.000 0.874 311 D CB 1.360 42.284 40.800 0.206 0.000 1.034 311 D HN 0.761 nan 8.370 nan 0.000 0.502 312 S N 4.038 119.372 115.700 -0.610 0.000 2.368 312 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 312 S C 1.712 176.217 174.600 -0.159 0.000 1.029 312 S CA 0.868 58.747 58.200 -0.534 0.000 0.988 312 S CB 0.131 63.243 63.200 -0.147 0.000 0.838 312 S HN 0.351 nan 8.310 nan 0.000 0.462 313 K N 1.441 121.810 120.400 -0.052 0.000 2.026 313 K HA 0.089 4.409 4.320 -0.001 0.000 0.208 313 K C 2.399 179.012 176.600 0.021 0.000 1.048 313 K CA 1.292 57.585 56.287 0.010 0.000 0.929 313 K CB -1.067 31.456 32.500 0.037 0.000 0.713 313 K HN 0.457 nan 8.250 nan 0.000 0.439 314 A N 0.865 123.703 122.820 0.030 0.000 1.972 314 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 314 A C 2.310 179.912 177.584 0.030 0.000 1.169 314 A CA 2.121 54.185 52.037 0.045 0.000 0.635 314 A CB -0.760 18.284 19.000 0.073 0.000 0.810 314 A HN 0.322 nan 8.150 nan 0.000 0.446 315 T N 0.300 114.857 114.554 0.006 0.000 2.698 315 T HA -0.009 4.341 4.350 -0.001 0.000 0.260 315 T C 1.849 176.603 174.700 0.091 0.000 1.044 315 T CA 1.273 63.420 62.100 0.078 0.000 1.149 315 T CB -0.390 68.586 68.868 0.181 0.000 0.864 315 T HN 0.342 nan 8.240 nan 0.000 0.419 316 L N 0.904 122.171 121.223 0.073 0.000 2.079 316 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 316 L C 2.765 179.672 176.870 0.062 0.000 1.081 316 L CA 1.517 56.398 54.840 0.069 0.000 0.752 316 L CB -0.572 41.520 42.059 0.054 0.000 0.896 316 L HN 0.359 nan 8.230 nan 0.000 0.433 317 Q N -0.663 119.169 119.800 0.053 0.000 2.378 317 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 317 Q C 0.755 176.786 176.000 0.052 0.000 0.954 317 Q CA 0.603 56.435 55.803 0.048 0.000 0.901 317 Q CB 0.199 28.962 28.738 0.041 0.000 0.981 317 Q HN 0.478 nan 8.270 nan 0.000 0.483 318 N N 0.378 119.115 118.700 0.062 0.000 2.282 318 N HA 0.148 4.888 4.740 -0.001 0.000 0.240 318 N C -0.703 174.856 175.510 0.082 0.000 1.182 318 N CA 0.047 53.134 53.050 0.062 0.000 0.874 318 N CB 0.580 39.098 38.487 0.052 0.000 1.126 318 N HN 0.165 nan 8.380 nan 0.000 0.516 319 N N 0.432 119.192 118.700 0.100 0.000 2.471 319 N HA 0.395 5.135 4.740 -0.001 0.000 0.288 319 N C -0.260 175.312 175.510 0.103 0.000 1.220 319 N CA -0.524 52.605 53.050 0.133 0.000 0.893 319 N CB 2.054 40.664 38.487 0.205 0.000 1.256 319 N HN -0.049 nan 8.380 nan 0.000 0.534 320 L N 2.167 123.447 121.223 0.094 0.000 2.410 320 L HA 0.229 4.568 4.340 -0.001 0.000 0.273 320 L C -1.943 174.968 176.870 0.068 0.000 1.152 320 L CA -1.381 53.488 54.840 0.049 0.000 0.855 320 L CB 0.214 42.271 42.059 -0.004 0.000 1.129 320 L HN 0.253 nan 8.230 nan 0.000 0.463 321 P HA 0.044 nan 4.420 nan 0.000 0.268 321 P C -0.217 177.113 177.300 0.050 0.000 1.204 321 P CA -0.052 63.079 63.100 0.051 0.000 0.768 321 P CB 0.428 32.147 31.700 0.032 0.000 0.842 322 K N -1.295 119.146 120.400 0.068 0.000 3.529 322 K HA -0.245 4.074 4.320 -0.001 0.000 0.313 322 K C 0.446 177.088 176.600 0.070 0.000 1.316 322 K CA 0.873 57.198 56.287 0.063 0.000 0.988 322 K CB -1.268 31.254 32.500 0.035 0.000 1.252 322 K HN 0.500 nan 8.250 nan 0.000 0.438 323 E N 1.439 121.686 120.200 0.078 0.000 2.413 323 E HA 0.025 4.374 4.350 -0.001 0.000 0.263 323 E C 0.690 177.375 176.600 0.140 0.000 1.015 323 E CA 0.534 56.943 56.400 0.015 0.000 0.916 323 E CB 0.622 30.259 29.700 -0.104 0.000 0.947 323 E HN 0.215 nan 8.360 nan 0.000 0.440 324 R N 3.163 123.686 120.500 0.039 0.000 2.344 324 R HA 0.290 4.629 4.340 -0.001 0.000 0.209 324 R C 0.997 177.417 176.300 0.200 0.000 0.886 324 R CA -0.069 56.148 56.100 0.194 0.000 1.040 324 R CB 0.668 31.029 30.300 0.101 0.000 1.114 324 R HN 0.333 nan 8.270 nan 0.000 0.547 325 R N -1.023 119.335 120.500 -0.236 0.000 2.650 325 R HA 0.176 4.516 4.340 -0.001 0.000 0.212 325 R C -0.417 175.475 176.300 -0.680 0.000 0.904 325 R CA 0.123 56.090 56.100 -0.221 0.000 1.021 325 R CB 0.439 30.693 30.300 -0.078 0.000 1.519 325 R HN -0.023 nan 8.270 nan 0.000 0.639 326 F N 1.960 121.219 119.950 -1.151 0.000 2.332 326 F HA 0.496 5.022 4.527 -0.001 0.000 0.368 326 F C -1.109 174.031 175.800 -1.100 0.000 1.110 326 F CA -0.782 56.689 58.000 -0.882 0.000 1.087 326 F CB 0.428 39.140 39.000 -0.481 0.000 1.235 326 F HN -0.266 nan 8.300 nan 0.000 0.470 327 F N 4.087 123.650 119.950 -0.645 0.000 2.577 327 F HA 0.472 4.998 4.527 -0.001 0.000 0.318 327 F C -0.516 175.120 175.800 -0.272 0.000 1.065 327 F CA -1.197 56.567 58.000 -0.394 0.000 0.929 327 F CB 1.973 40.728 39.000 -0.408 0.000 1.237 327 F HN 0.180 nan 8.300 nan 0.000 0.468 328 K N 2.951 123.444 120.400 0.156 0.000 2.274 328 K HA 0.724 5.044 4.320 -0.001 0.000 0.262 328 K C -1.563 175.151 176.600 0.189 0.000 0.961 328 K CA -0.318 56.051 56.287 0.135 0.000 0.833 328 K CB 1.028 33.586 32.500 0.097 0.000 1.102 328 K HN 0.695 nan 8.250 nan 0.000 0.436 329 I N 4.477 125.155 120.570 0.181 0.000 2.406 329 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 329 I C -0.700 175.481 176.117 0.105 0.000 0.999 329 I CA -1.242 60.164 61.300 0.178 0.000 1.124 329 I CB 2.062 40.139 38.000 0.129 0.000 1.289 329 I HN 0.265 nan 8.210 nan 0.000 0.441 330 V N 4.904 124.876 119.914 0.097 0.000 2.370 330 V HA 0.463 4.582 4.120 -0.001 0.000 0.279 330 V C 0.009 176.084 176.094 -0.032 0.000 1.029 330 V CA -0.223 62.042 62.300 -0.058 0.000 0.870 330 V CB 1.406 33.156 31.823 -0.123 0.000 0.984 330 V HN 0.775 nan 8.190 nan 0.000 0.451 331 S N 4.129 119.752 115.700 -0.129 0.000 2.575 331 S HA 0.668 5.137 4.470 -0.001 0.000 0.278 331 S C -1.418 173.081 174.600 -0.168 0.000 1.139 331 S CA -0.591 57.588 58.200 -0.035 0.000 0.954 331 S CB 0.889 64.141 63.200 0.086 0.000 1.054 331 S HN 0.552 nan 8.310 nan 0.000 0.483 332 W N 3.451 124.645 121.300 -0.176 0.000 2.415 332 W HA 0.684 5.343 4.660 -0.002 0.000 0.355 332 W C -0.637 175.889 176.519 0.012 0.000 1.161 332 W CA -0.252 56.900 57.345 -0.322 0.000 1.315 332 W CB 0.909 29.624 29.460 -1.243 0.000 1.261 332 W HN 0.665 nan 8.180 nan 0.000 0.636 333 Y N -0.894 119.444 120.300 0.062 0.000 2.480 333 Y HA 0.248 4.797 4.550 -0.001 0.000 0.329 333 Y C -1.012 174.966 175.900 0.130 0.000 1.127 333 Y CA -2.386 55.769 58.100 0.092 0.000 1.037 333 Y CB 0.377 38.875 38.460 0.064 0.000 1.320 333 Y HN 0.335 nan 8.280 nan 0.000 0.446 334 D N 4.075 124.607 120.400 0.220 0.000 2.383 334 D HA 0.001 4.641 4.640 -0.001 0.000 0.245 334 D C 0.805 177.236 176.300 0.218 0.000 1.263 334 D CA 0.320 54.431 54.000 0.185 0.000 0.936 334 D CB 0.476 41.460 40.800 0.306 0.000 1.053 334 D HN 0.836 nan 8.370 nan 0.000 0.507 335 N N 3.516 122.217 118.700 0.001 0.000 2.137 335 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 335 N C 0.993 176.642 175.510 0.231 0.000 1.017 335 N CA 1.121 54.243 53.050 0.121 0.000 0.859 335 N CB -0.042 38.372 38.487 -0.121 0.000 1.002 335 N HN 0.537 nan 8.380 nan 0.000 0.428 336 E N -0.277 120.071 120.200 0.245 0.000 2.033 336 E HA -0.053 4.297 4.350 -0.001 0.000 0.189 336 E C 1.721 178.501 176.600 0.300 0.000 0.979 336 E CA 0.562 57.127 56.400 0.274 0.000 0.802 336 E CB -0.156 29.762 29.700 0.363 0.000 0.763 336 E HN 0.436 nan 8.360 nan 0.000 0.449 337 W N 0.900 122.275 121.300 0.125 0.000 2.481 337 W HA 0.005 4.665 4.660 -0.001 0.000 0.293 337 W C 1.998 178.649 176.519 0.220 0.000 1.201 337 W CA 1.421 58.827 57.345 0.101 0.000 1.328 337 W CB -0.079 29.430 29.460 0.082 0.000 1.112 337 W HN 0.106 nan 8.180 nan 0.000 0.546 338 G N -0.240 108.810 108.800 0.417 0.000 2.453 338 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.215 338 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.215 338 G C 1.301 176.317 174.900 0.192 0.000 1.201 338 G CA 1.191 46.461 45.100 0.283 0.000 0.784 338 G HN 0.353 nan 8.290 nan 0.000 0.545 339 Y N 1.938 122.311 120.300 0.122 0.000 2.151 339 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 339 Y C 3.173 179.057 175.900 -0.027 0.000 1.166 339 Y CA 2.115 60.247 58.100 0.053 0.000 1.163 339 Y CB -0.120 38.391 38.460 0.084 0.000 0.974 339 Y HN 0.234 nan 8.280 nan 0.000 0.511 340 S N -0.841 114.876 115.700 0.028 0.000 2.383 340 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 340 S C 1.734 176.111 174.600 -0.371 0.000 1.026 340 S CA 1.107 59.198 58.200 -0.182 0.000 0.981 340 S CB -0.478 62.569 63.200 -0.256 0.000 0.818 340 S HN 0.606 nan 8.310 nan 0.000 0.472 341 H N 1.204 120.058 119.070 -0.360 0.000 2.353 341 H HA 0.050 4.606 4.556 -0.001 0.000 0.300 341 H C 2.268 177.423 175.328 -0.289 0.000 1.090 341 H CA 1.130 56.978 56.048 -0.333 0.000 1.327 341 H CB 0.028 29.613 29.762 -0.295 0.000 1.383 341 H HN 0.169 nan 8.280 nan 0.000 0.508 342 R N 0.617 120.999 120.500 -0.197 0.000 2.096 342 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 342 R C 2.499 178.578 176.300 -0.367 0.000 1.127 342 R CA 0.490 56.415 56.100 -0.292 0.000 0.968 342 R CB -1.038 29.063 30.300 -0.332 0.000 0.861 342 R HN 0.188 nan 8.270 nan 0.000 0.440 343 V N 0.673 120.322 119.914 -0.441 0.000 2.261 343 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 343 V C 2.595 178.518 176.094 -0.285 0.000 1.047 343 V CA 1.708 63.787 62.300 -0.368 0.000 1.015 343 V CB -0.565 31.072 31.823 -0.310 0.000 0.642 343 V HN 0.014 nan 8.190 nan 0.000 0.446 344 V N 0.336 120.075 119.914 -0.291 0.000 2.287 344 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 344 V C 2.310 178.258 176.094 -0.244 0.000 1.053 344 V CA 2.271 64.408 62.300 -0.272 0.000 1.027 344 V CB -0.816 30.821 31.823 -0.311 0.000 0.646 344 V HN 0.561 nan 8.190 nan 0.000 0.447 345 D N -0.139 120.121 120.400 -0.233 0.000 2.123 345 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 345 D C 1.975 178.142 176.300 -0.223 0.000 0.992 345 D CA 1.222 55.091 54.000 -0.218 0.000 0.833 345 D CB -0.350 40.307 40.800 -0.239 0.000 0.954 345 D HN 0.336 nan 8.370 nan 0.000 0.455 346 L N 0.824 121.898 121.223 -0.249 0.000 1.976 346 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 346 L C 2.377 179.113 176.870 -0.224 0.000 1.071 346 L CA 1.357 56.065 54.840 -0.220 0.000 0.746 346 L CB -0.804 41.118 42.059 -0.229 0.000 0.890 346 L HN -0.118 nan 8.230 nan 0.000 0.432 347 V N 0.389 120.149 119.914 -0.258 0.000 2.278 347 V HA -0.370 3.749 4.120 -0.001 0.000 0.251 347 V C 2.839 178.692 176.094 -0.402 0.000 1.062 347 V CA 2.270 64.370 62.300 -0.334 0.000 1.038 347 V CB -0.739 30.898 31.823 -0.310 0.000 0.646 347 V HN 0.479 nan 8.190 nan 0.000 0.447 348 R N -0.915 119.408 120.500 -0.294 0.000 2.096 348 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 348 R C 2.283 178.481 176.300 -0.170 0.000 1.127 348 R CA 1.881 57.836 56.100 -0.242 0.000 0.968 348 R CB -0.600 29.596 30.300 -0.173 0.000 0.861 348 R HN 0.741 nan 8.270 nan 0.000 0.440 349 H N 0.621 119.567 119.070 -0.208 0.000 2.363 349 H HA 0.030 4.585 4.556 -0.001 0.000 0.301 349 H C 2.046 177.316 175.328 -0.097 0.000 1.074 349 H CA 1.662 57.640 56.048 -0.117 0.000 1.354 349 H CB -0.072 29.629 29.762 -0.102 0.000 1.397 349 H HN 0.001 nan 8.280 nan 0.000 0.516 350 M N -0.241 119.124 119.600 -0.391 0.000 2.159 350 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 350 M C 2.587 178.808 176.300 -0.131 0.000 1.063 350 M CA 1.525 56.536 55.300 -0.480 0.000 1.110 350 M CB -0.108 32.125 32.600 -0.613 0.000 1.374 350 M HN 0.487 nan 8.290 nan 0.000 0.411 351 A N 0.291 122.961 122.820 -0.250 0.000 1.897 351 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 351 A C 2.298 179.858 177.584 -0.040 0.000 1.181 351 A CA 1.888 53.833 52.037 -0.154 0.000 0.620 351 A CB -0.935 17.826 19.000 -0.399 0.000 0.821 351 A HN 0.558 nan 8.150 nan 0.000 0.443 352 S N 0.113 115.761 115.700 -0.086 0.000 2.370 352 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 352 S C 1.875 176.466 174.600 -0.015 0.000 1.033 352 S CA 1.501 59.677 58.200 -0.039 0.000 1.011 352 S CB -0.356 62.828 63.200 -0.027 0.000 0.852 352 S HN 0.495 nan 8.310 nan 0.000 0.457 353 K N 1.022 121.394 120.400 -0.046 0.000 2.155 353 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 353 K C 1.575 178.230 176.600 0.092 0.000 1.052 353 K CA 1.258 57.559 56.287 0.023 0.000 0.948 353 K CB -0.438 32.095 32.500 0.054 0.000 0.728 353 K HN 0.448 nan 8.250 nan 0.000 0.448 354 D N 0.557 121.053 120.400 0.161 0.000 2.178 354 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 354 D C 2.013 178.371 176.300 0.097 0.000 0.974 354 D CA 0.815 54.913 54.000 0.163 0.000 0.841 354 D CB 0.043 40.999 40.800 0.261 0.000 0.953 354 D HN -0.043 nan 8.370 nan 0.000 0.478 355 R N 0.715 121.262 120.500 0.078 0.000 2.070 355 R HA 0.012 4.352 4.340 -0.001 0.000 0.233 355 R C 2.452 178.773 176.300 0.034 0.000 1.137 355 R CA 0.858 56.988 56.100 0.050 0.000 0.945 355 R CB -1.066 29.255 30.300 0.035 0.000 0.845 355 R HN 0.041 nan 8.270 nan 0.000 0.430 356 S N 0.542 116.260 115.700 0.030 0.000 2.359 356 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 356 S C 1.922 176.531 174.600 0.015 0.000 1.035 356 S CA 1.421 59.634 58.200 0.022 0.000 1.018 356 S CB -0.439 62.774 63.200 0.022 0.000 0.876 356 S HN 0.509 nan 8.310 nan 0.000 0.448 357 A N 0.996 123.825 122.820 0.015 0.000 2.209 357 A HA 0.176 4.495 4.320 -0.001 0.000 0.212 357 A C 2.100 179.689 177.584 0.008 0.000 1.158 357 A CA 1.424 53.463 52.037 0.003 0.000 0.742 357 A CB -0.625 18.368 19.000 -0.012 0.000 0.790 357 A HN 0.503 nan 8.150 nan 0.000 0.472 358 R N -1.241 119.269 120.500 0.018 0.000 2.084 358 R HA 0.657 4.996 4.340 -0.001 0.000 0.209 358 R C 1.140 177.447 176.300 0.012 0.000 1.173 358 R CA 1.393 57.503 56.100 0.017 0.000 1.053 358 R CB -1.216 29.099 30.300 0.025 0.000 0.948 358 R HN 1.090 nan 8.270 nan 0.000 0.460 359 L N 0.000 121.232 121.223 0.015 0.000 2.949 359 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 359 L CA 0.000 54.847 54.840 0.012 0.000 0.813 359 L CB 0.000 42.067 42.059 0.013 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502