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 2j7a_1_Q DATA FIRST_RESID 26 DATA SEQUENCE GCSDVSTELK TPVYKTKLTA EEIRNSAFKP EFPKQYASYE RNDETTVMTE DATA SEQUENCE YKGSVPFNKN DNVNPLPEGY RHAQPYLKNL WLGYPFMYEY REARGHTYAI DATA SEQUENCE QDFLHIDRIN RYAEKGGLPA TCWNCKTPKM MEWVKESGDG FWAKDVNEFR DATA SEQUENCE DKIDMKDHTI GCATCHDPQT MELRITSVPL TDYLVSQGKD PKKLPRNEMR DATA SEQUENCE ALVCGQCHVE YYFNGPTMGV NKKPVFPWAE GFDPADMYRY YDKHGDLQVK DATA SEQUENCE GFEGKFADWT HPASKTPMIK AQHPEYETWI NGTHGAAGVT CADCHMSYTR DATA SEQUENCE SDDKKKISSH WWTSPMKDPE MRACRQCHSD KTPDYLKSRV LFTQKRTFDL DATA SEQUENCE LLAAQEVSVK AHEAVRLANE YQGAKAAGYD DLMIQAREMV RKGQFFWDYV DATA SEQUENCE SAENSVGFHN PAKALDTLAQ SQQFSQKAID LAMEATQYGI GKDLSGDIKT DATA SEQUENCE IVPPILKMNR KLQQDPEFMK THKWFQYLPV LPKADQVWDG QKRLV 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 26 G C 0.000 174.900 174.900 0.001 0.000 0.946 26 G CA 0.000 45.101 45.100 0.001 0.000 0.502 27 C N -1.170 118.130 119.300 0.001 0.000 2.503 27 C HA 0.682 5.142 4.460 -0.000 0.000 0.344 27 C C 1.552 176.542 174.990 0.000 0.000 1.610 27 C CA 1.247 60.265 59.018 0.000 0.000 2.351 27 C CB 0.103 27.843 27.740 0.000 0.000 2.044 27 C HN 0.833 nan 8.230 nan 0.000 0.680 28 S N 0.936 116.636 115.700 0.000 0.000 2.616 28 S HA 0.391 4.861 4.470 -0.000 0.000 0.277 28 S C -0.943 173.657 174.600 -0.000 0.000 1.234 28 S CA -0.165 58.035 58.200 -0.000 0.000 1.028 28 S CB 0.831 64.031 63.200 -0.000 0.000 0.988 28 S HN 0.499 nan 8.310 nan 0.000 0.522 29 D N 1.578 121.978 120.400 0.000 0.000 2.372 29 D HA 0.253 4.892 4.640 -0.000 0.000 0.243 29 D C -0.121 176.178 176.300 -0.000 0.000 1.121 29 D CA -0.228 53.772 54.000 0.000 0.000 0.898 29 D CB 0.841 41.641 40.800 0.001 0.000 1.202 29 D HN 0.324 nan 8.370 nan 0.000 0.428 30 V N 1.599 121.512 119.914 -0.001 0.000 2.963 30 V HA 0.159 4.279 4.120 -0.000 0.000 0.306 30 V C 0.753 176.847 176.094 -0.000 0.000 1.077 30 V CA -0.490 61.809 62.300 -0.002 0.000 1.124 30 V CB 1.082 32.904 31.823 -0.002 0.000 0.987 30 V HN 0.527 nan 8.190 nan 0.000 0.487 31 S N 1.395 117.095 115.700 -0.001 0.000 2.554 31 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 31 S C 1.088 175.689 174.600 0.002 0.000 1.242 31 S CA 0.011 58.212 58.200 0.001 0.000 1.051 31 S CB 1.308 64.508 63.200 0.001 0.000 0.986 31 S HN 1.092 nan 8.310 nan 0.000 0.502 32 T N 1.063 115.620 114.554 0.004 0.000 3.044 32 T HA 0.249 4.598 4.350 -0.000 0.000 0.250 32 T C 0.104 174.810 174.700 0.010 0.000 1.081 32 T CA -0.091 62.012 62.100 0.006 0.000 1.040 32 T CB -0.289 68.583 68.868 0.007 0.000 0.962 32 T HN 0.710 nan 8.240 nan 0.000 0.506 33 E N 1.736 121.942 120.200 0.010 0.000 2.166 33 E HA 0.290 4.640 4.350 -0.000 0.000 0.279 33 E C -0.843 175.765 176.600 0.013 0.000 1.095 33 E CA -0.298 56.110 56.400 0.013 0.000 0.888 33 E CB 0.788 30.495 29.700 0.013 0.000 1.041 33 E HN 0.397 nan 8.360 nan 0.000 0.414 34 L N 4.646 125.880 121.223 0.018 0.000 2.401 34 L HA 0.086 4.426 4.340 -0.000 0.000 0.283 34 L C 0.296 177.180 176.870 0.023 0.000 1.151 34 L CA 0.067 54.917 54.840 0.017 0.000 0.942 34 L CB -0.243 41.831 42.059 0.024 0.000 1.283 34 L HN 0.247 nan 8.230 nan 0.000 0.442 35 K N 2.136 122.544 120.400 0.014 0.000 2.338 35 K HA 0.160 4.479 4.320 -0.000 0.000 0.290 35 K C 0.431 177.040 176.600 0.015 0.000 1.069 35 K CA -0.293 56.002 56.287 0.014 0.000 0.941 35 K CB 0.517 33.019 32.500 0.003 0.000 1.023 35 K HN 0.477 nan 8.250 nan 0.000 0.477 36 T N 1.694 116.268 114.554 0.033 0.000 2.919 36 T HA 0.178 4.528 4.350 -0.000 0.000 0.302 36 T C -2.033 172.667 174.700 -0.001 0.000 1.031 36 T CA -1.716 60.414 62.100 0.050 0.000 1.127 36 T CB 0.241 69.169 68.868 0.099 0.000 0.952 36 T HN 0.262 nan 8.240 nan 0.000 0.540 37 P HA 0.159 nan 4.420 nan 0.000 0.261 37 P C -0.636 176.424 177.300 -0.400 0.000 1.173 37 P CA -0.252 62.727 63.100 -0.202 0.000 0.760 37 P CB 0.265 31.861 31.700 -0.173 0.000 0.783 38 V N 4.862 124.529 119.914 -0.412 0.000 2.532 38 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 38 V C -0.435 175.373 176.094 -0.477 0.000 1.041 38 V CA -0.214 61.893 62.300 -0.321 0.000 0.926 38 V CB 0.610 32.371 31.823 -0.104 0.000 0.992 38 V HN 0.401 nan 8.190 nan 0.000 0.457 39 Y N 3.410 123.778 120.300 0.114 0.000 2.485 39 Y HA 0.726 5.276 4.550 -0.000 0.000 0.345 39 Y C -0.021 175.948 175.900 0.115 0.000 0.998 39 Y CA -1.109 57.080 58.100 0.149 0.000 1.059 39 Y CB 1.890 40.498 38.460 0.246 0.000 1.234 39 Y HN 0.407 nan 8.280 nan 0.000 0.461 40 K N 1.868 122.422 120.400 0.256 0.000 2.640 40 K HA 0.345 4.665 4.320 -0.000 0.000 0.245 40 K C -0.750 175.927 176.600 0.129 0.000 0.962 40 K CA -0.438 55.945 56.287 0.159 0.000 0.896 40 K CB 0.759 33.312 32.500 0.088 0.000 1.147 40 K HN 0.754 nan 8.250 nan 0.000 0.445 41 T N -0.096 114.531 114.554 0.123 0.000 2.881 41 T HA 0.382 4.732 4.350 -0.000 0.000 0.278 41 T C 0.587 175.282 174.700 -0.010 0.000 0.982 41 T CA -0.584 61.545 62.100 0.048 0.000 0.989 41 T CB 1.009 69.924 68.868 0.078 0.000 1.058 41 T HN 0.526 nan 8.240 nan 0.000 0.529 42 K N 0.341 120.704 120.400 -0.061 0.000 2.476 42 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 42 K C 0.033 176.581 176.600 -0.085 0.000 1.025 42 K CA -0.068 56.178 56.287 -0.068 0.000 1.138 42 K CB -0.312 32.139 32.500 -0.081 0.000 0.860 42 K HN 0.450 nan 8.250 nan 0.000 0.515 43 L N 0.747 121.911 121.223 -0.099 0.000 2.375 43 L HA 0.257 4.597 4.340 -0.000 0.000 0.268 43 L C 0.908 177.730 176.870 -0.080 0.000 1.058 43 L CA -0.866 53.894 54.840 -0.134 0.000 0.803 43 L CB 1.149 43.060 42.059 -0.247 0.000 1.212 43 L HN 0.082 nan 8.230 nan 0.000 0.451 44 T N -2.074 112.433 114.554 -0.079 0.000 2.847 44 T HA 0.379 4.728 4.350 -0.000 0.000 0.279 44 T C 1.053 175.735 174.700 -0.031 0.000 0.984 44 T CA -0.135 61.937 62.100 -0.046 0.000 0.988 44 T CB 1.512 70.354 68.868 -0.044 0.000 1.040 44 T HN 0.636 nan 8.240 nan 0.000 0.528 45 A N 0.097 122.907 122.820 -0.017 0.000 1.933 45 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 45 A C 1.879 179.460 177.584 -0.005 0.000 1.175 45 A CA 1.185 53.219 52.037 -0.004 0.000 0.628 45 A CB -0.737 18.259 19.000 -0.006 0.000 0.814 45 A HN 0.926 nan 8.150 nan 0.000 0.444 46 E N -0.354 119.835 120.200 -0.019 0.000 2.451 46 E HA 0.103 4.452 4.350 -0.000 0.000 0.194 46 E C -0.353 176.234 176.600 -0.022 0.000 1.027 46 E CA -0.378 56.005 56.400 -0.028 0.000 0.914 46 E CB 0.272 29.945 29.700 -0.045 0.000 1.054 46 E HN 0.481 nan 8.360 nan 0.000 0.461 47 E N 1.191 121.385 120.200 -0.010 0.000 2.480 47 E HA -0.068 4.282 4.350 -0.000 0.000 0.258 47 E C 0.467 177.123 176.600 0.092 0.000 0.984 47 E CA 0.381 56.781 56.400 -0.001 0.000 0.930 47 E CB 0.385 30.030 29.700 -0.090 0.000 0.936 47 E HN 0.393 nan 8.360 nan 0.000 0.466 48 I N 0.647 121.284 120.570 0.110 0.000 4.557 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.333 48 I C 0.075 176.345 176.117 0.255 0.000 1.332 48 I CA -0.594 60.797 61.300 0.151 0.000 1.240 48 I CB 0.436 38.429 38.000 -0.011 0.000 1.312 48 I HN 0.077 nan 8.210 nan 0.000 0.457 49 R N 2.632 123.291 120.500 0.265 0.000 2.347 49 R HA 0.278 4.618 4.340 -0.000 0.000 0.304 49 R C 0.529 177.025 176.300 0.327 0.000 1.072 49 R CA -0.333 55.908 56.100 0.235 0.000 0.980 49 R CB 0.364 30.740 30.300 0.126 0.000 0.986 49 R HN 0.244 nan 8.270 nan 0.000 0.448 50 N N 1.298 120.152 118.700 0.256 0.000 2.104 50 N HA -0.201 4.538 4.740 -0.000 0.000 0.190 50 N C 1.707 177.485 175.510 0.448 0.000 1.024 50 N CA 2.025 55.266 53.050 0.318 0.000 0.853 50 N CB -0.254 38.368 38.487 0.224 0.000 1.008 50 N HN 0.598 nan 8.380 nan 0.000 0.424 51 S N 0.807 116.655 115.700 0.246 0.000 2.400 51 S HA -0.058 4.412 4.470 -0.000 0.000 0.232 51 S C 2.052 176.642 174.600 -0.016 0.000 1.025 51 S CA 1.115 59.341 58.200 0.044 0.000 0.993 51 S CB -0.393 62.812 63.200 0.008 0.000 0.808 51 S HN 0.361 nan 8.310 nan 0.000 0.478 52 A N 0.170 123.016 122.820 0.043 0.000 2.121 52 A HA 0.220 4.539 4.320 -0.000 0.000 0.218 52 A C 1.618 179.084 177.584 -0.196 0.000 1.154 52 A CA 0.880 52.850 52.037 -0.111 0.000 0.679 52 A CB -0.810 18.077 19.000 -0.189 0.000 0.795 52 A HN 0.602 nan 8.150 nan 0.000 0.458 53 F N -0.615 119.323 119.950 -0.020 0.000 2.619 53 F HA 0.152 4.678 4.527 -0.000 0.000 0.293 53 F C 1.984 177.777 175.800 -0.012 0.000 1.119 53 F CA 0.843 58.875 58.000 0.054 0.000 1.445 53 F CB 0.023 39.093 39.000 0.116 0.000 1.119 53 F HN 0.150 nan 8.300 nan 0.000 0.573 54 K N 1.607 121.957 120.400 -0.083 0.000 2.020 54 K HA -0.169 4.150 4.320 -0.000 0.000 0.212 54 K C -0.734 175.762 176.600 -0.172 0.000 1.050 54 K CA 1.892 57.961 56.287 -0.363 0.000 0.929 54 K CB -1.243 30.750 32.500 -0.845 0.000 0.714 54 K HN 0.093 nan 8.250 nan 0.000 0.443 55 P HA -0.132 nan 4.420 nan 0.000 0.221 55 P C 0.347 177.531 177.300 -0.193 0.000 1.150 55 P CA 1.362 64.370 63.100 -0.153 0.000 0.800 55 P CB 0.073 31.687 31.700 -0.143 0.000 0.787 56 E N -0.907 119.132 120.200 -0.268 0.000 2.170 56 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 56 E C 0.234 176.319 176.600 -0.859 0.000 0.981 56 E CA 0.730 56.782 56.400 -0.580 0.000 0.830 56 E CB -0.077 29.188 29.700 -0.725 0.000 0.775 56 E HN 0.372 nan 8.360 nan 0.000 0.470 57 F N 1.133 121.071 119.950 -0.019 0.000 2.523 57 F HA 0.236 4.762 4.527 -0.000 0.000 0.322 57 F C -1.798 174.014 175.800 0.020 0.000 1.361 57 F CA -1.886 56.103 58.000 -0.019 0.000 1.151 57 F CB 1.374 40.331 39.000 -0.071 0.000 1.391 57 F HN -0.099 nan 8.300 nan 0.000 0.566 58 P HA -0.149 nan 4.420 nan 0.000 0.218 58 P C 1.096 178.475 177.300 0.131 0.000 1.149 58 P CA 1.446 64.603 63.100 0.094 0.000 0.817 58 P CB 0.388 32.105 31.700 0.029 0.000 0.785 59 K N -0.302 120.174 120.400 0.126 0.000 2.062 59 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 59 K C 2.443 179.102 176.600 0.098 0.000 1.051 59 K CA 1.231 57.584 56.287 0.110 0.000 0.941 59 K CB -0.295 32.275 32.500 0.117 0.000 0.719 59 K HN 0.025 nan 8.250 nan 0.000 0.440 60 Q N -0.437 119.411 119.800 0.079 0.000 2.119 60 Q HA -0.131 4.208 4.340 -0.000 0.000 0.201 60 Q C 1.739 177.687 176.000 -0.086 0.000 0.972 60 Q CA 1.390 57.144 55.803 -0.081 0.000 0.847 60 Q CB -0.227 28.324 28.738 -0.313 0.000 0.903 60 Q HN 0.355 nan 8.270 nan 0.000 0.433 61 Y N 0.246 120.518 120.300 -0.047 0.000 2.220 61 Y HA -0.154 4.395 4.550 -0.000 0.000 0.291 61 Y C 2.134 178.080 175.900 0.076 0.000 1.129 61 Y CA 1.180 59.295 58.100 0.025 0.000 1.161 61 Y CB -0.230 38.262 38.460 0.053 0.000 0.997 61 Y HN 0.126 nan 8.280 nan 0.000 0.522 62 A N -1.233 121.714 122.820 0.211 0.000 1.940 62 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 62 A C 2.425 179.991 177.584 -0.030 0.000 1.176 62 A CA 1.999 54.093 52.037 0.096 0.000 0.631 62 A CB -1.232 17.811 19.000 0.072 0.000 0.814 62 A HN 0.467 nan 8.150 nan 0.000 0.446 63 S N -2.155 113.532 115.700 -0.022 0.000 2.387 63 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 63 S C 1.855 176.372 174.600 -0.138 0.000 1.026 63 S CA 1.309 59.472 58.200 -0.062 0.000 0.972 63 S CB -0.525 62.693 63.200 0.030 0.000 0.814 63 S HN 0.679 nan 8.310 nan 0.000 0.477 64 Y N 2.276 122.403 120.300 -0.289 0.000 2.165 64 Y HA -0.118 4.431 4.550 -0.000 0.000 0.286 64 Y C 1.994 177.697 175.900 -0.328 0.000 1.155 64 Y CA 2.230 60.108 58.100 -0.370 0.000 1.164 64 Y CB -0.525 37.665 38.460 -0.451 0.000 0.978 64 Y HN 0.377 nan 8.280 nan 0.000 0.513 65 E N -0.135 119.822 120.200 -0.406 0.000 2.265 65 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 65 E C 2.056 178.408 176.600 -0.413 0.000 0.996 65 E CA 0.732 56.888 56.400 -0.407 0.000 0.832 65 E CB -0.147 29.447 29.700 -0.177 0.000 0.756 65 E HN 0.550 nan 8.360 nan 0.000 0.491 66 R N 0.795 120.994 120.500 -0.501 0.000 2.237 66 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 66 R C 1.657 177.479 176.300 -0.797 0.000 1.080 66 R CA 0.462 56.069 56.100 -0.822 0.000 0.995 66 R CB -0.125 29.426 30.300 -1.248 0.000 0.875 66 R HN 0.166 nan 8.270 nan 0.000 0.462 67 N N 1.036 119.492 118.700 -0.407 0.000 2.519 67 N HA -0.130 4.609 4.740 -0.000 0.000 0.186 67 N C 0.582 176.108 175.510 0.026 0.000 1.062 67 N CA 0.963 53.993 53.050 -0.033 0.000 0.910 67 N CB -0.015 38.454 38.487 -0.031 0.000 0.958 67 N HN 0.230 nan 8.380 nan 0.000 0.445 68 D N 0.986 121.308 120.400 -0.130 0.000 2.219 68 D HA -0.094 4.545 4.640 -0.000 0.000 0.205 68 D C 0.804 177.225 176.300 0.201 0.000 0.970 68 D CA 0.530 54.531 54.000 0.001 0.000 0.851 68 D CB -0.103 40.613 40.800 -0.141 0.000 0.943 68 D HN 0.248 nan 8.370 nan 0.000 0.488 69 E N 0.833 121.067 120.200 0.057 0.000 2.558 69 E HA -0.078 4.272 4.350 -0.000 0.000 0.255 69 E C -0.122 176.572 176.600 0.156 0.000 0.968 69 E CA 0.803 57.256 56.400 0.088 0.000 0.939 69 E CB 0.526 30.263 29.700 0.062 0.000 0.921 69 E HN -0.062 nan 8.360 nan 0.000 0.477 70 T N 2.320 116.925 114.554 0.085 0.000 3.604 70 T HA 0.118 4.468 4.350 -0.000 0.000 0.305 70 T C 0.569 175.263 174.700 -0.009 0.000 0.978 70 T CA 0.393 62.495 62.100 0.003 0.000 0.999 70 T CB -0.165 68.601 68.868 -0.170 0.000 1.204 70 T HN 0.523 nan 8.240 nan 0.000 0.476 71 T N -1.965 112.603 114.554 0.023 0.000 2.958 71 T HA 0.390 4.740 4.350 -0.000 0.000 0.256 71 T C 0.400 175.107 174.700 0.011 0.000 0.983 71 T CA 0.005 62.111 62.100 0.010 0.000 0.924 71 T CB 0.267 69.144 68.868 0.015 0.000 1.136 71 T HN 0.117 nan 8.240 nan 0.000 0.506 72 V N 2.894 122.828 119.914 0.033 0.000 2.432 72 V HA 0.618 4.738 4.120 -0.000 0.000 0.275 72 V C -0.313 175.779 176.094 -0.004 0.000 1.043 72 V CA -0.581 61.736 62.300 0.029 0.000 0.925 72 V CB 1.030 32.896 31.823 0.072 0.000 0.985 72 V HN 0.378 nan 8.190 nan 0.000 0.466 73 M N 4.485 124.066 119.600 -0.032 0.000 2.578 73 M HA 0.599 5.079 4.480 -0.000 0.000 0.321 73 M C 0.259 176.534 176.300 -0.042 0.000 1.182 73 M CA -0.046 55.205 55.300 -0.082 0.000 0.965 73 M CB 2.074 34.589 32.600 -0.142 0.000 1.694 73 M HN 0.899 nan 8.290 nan 0.000 0.461 74 T N -1.290 113.239 114.554 -0.042 0.000 2.819 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.271 74 T C 0.766 175.474 174.700 0.012 0.000 0.986 74 T CA -0.365 61.726 62.100 -0.014 0.000 0.989 74 T CB 0.519 69.377 68.868 -0.016 0.000 1.396 74 T HN 0.594 nan 8.240 nan 0.000 0.597 75 E N -0.371 119.826 120.200 -0.005 0.000 2.047 75 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 75 E C 1.185 177.652 176.600 -0.223 0.000 0.987 75 E CA 1.680 58.021 56.400 -0.099 0.000 0.799 75 E CB -0.387 29.229 29.700 -0.139 0.000 0.752 75 E HN 0.746 nan 8.360 nan 0.000 0.449 76 Y N -1.113 119.182 120.300 -0.008 0.000 2.483 76 Y HA 0.310 4.860 4.550 -0.000 0.000 0.258 76 Y C 0.569 176.491 175.900 0.037 0.000 1.083 76 Y CA -0.306 57.759 58.100 -0.059 0.000 1.283 76 Y CB 0.768 39.107 38.460 -0.201 0.000 1.178 76 Y HN -0.202 nan 8.280 nan 0.000 0.515 77 K N -0.344 120.133 120.400 0.129 0.000 2.208 77 K HA 0.844 5.164 4.320 -0.000 0.000 0.241 77 K C -0.071 176.530 176.600 0.002 0.000 1.087 77 K CA -0.239 56.099 56.287 0.086 0.000 0.883 77 K CB 1.282 33.828 32.500 0.077 0.000 1.360 77 K HN 0.126 nan 8.250 nan 0.000 0.496 78 G N -0.721 108.082 108.800 0.006 0.000 2.368 78 G HA2 0.033 3.993 3.960 -0.000 0.000 0.302 78 G HA3 0.033 3.993 3.960 -0.000 0.000 0.302 78 G C -0.562 174.339 174.900 0.001 0.000 1.329 78 G CA -0.401 44.688 45.100 -0.019 0.000 0.935 78 G HN 0.236 nan 8.290 nan 0.000 0.590 79 S N -0.934 114.771 115.700 0.007 0.000 2.556 79 S HA 0.261 4.731 4.470 -0.000 0.000 0.216 79 S C 0.762 175.348 174.600 -0.022 0.000 0.970 79 S CA 0.127 58.336 58.200 0.016 0.000 0.912 79 S CB 0.528 63.770 63.200 0.070 0.000 0.790 79 S HN 0.732 nan 8.310 nan 0.000 0.504 80 V N 5.355 125.259 119.914 -0.017 0.000 2.427 80 V HA 0.184 4.304 4.120 -0.000 0.000 0.268 80 V C -1.974 174.133 176.094 0.022 0.000 1.046 80 V CA -1.655 60.639 62.300 -0.010 0.000 0.970 80 V CB 0.523 32.344 31.823 -0.003 0.000 1.001 80 V HN 0.152 nan 8.190 nan 0.000 0.476 81 P HA 0.072 nan 4.420 nan 0.000 0.232 81 P C -0.027 177.242 177.300 -0.051 0.000 1.738 81 P CA -0.303 62.746 63.100 -0.085 0.000 0.948 81 P CB -0.575 31.061 31.700 -0.106 0.000 1.943 82 F N -0.472 119.436 119.950 -0.071 0.000 2.539 82 F HA 0.227 4.754 4.527 -0.001 0.000 0.340 82 F C 0.428 176.223 175.800 -0.007 0.000 1.185 82 F CA -0.715 57.267 58.000 -0.030 0.000 1.333 82 F CB -0.118 38.870 39.000 -0.021 0.000 1.152 82 F HN -0.119 nan 8.300 nan 0.000 0.602 83 N N 3.080 121.865 118.700 0.143 0.000 2.420 83 N HA 0.031 4.770 4.740 -0.000 0.000 0.262 83 N C 0.424 175.989 175.510 0.093 0.000 1.144 83 N CA -0.188 52.896 53.050 0.057 0.000 0.952 83 N CB 1.263 39.845 38.487 0.158 0.000 1.081 83 N HN 0.675 nan 8.380 nan 0.000 0.480 84 K N 1.189 121.513 120.400 -0.127 0.000 2.442 84 K HA -0.087 4.232 4.320 -0.000 0.000 0.198 84 K C 1.173 177.949 176.600 0.293 0.000 1.042 84 K CA 0.647 56.908 56.287 -0.044 0.000 0.958 84 K CB 0.135 32.485 32.500 -0.250 0.000 0.766 84 K HN 0.535 nan 8.250 nan 0.000 0.474 85 N N 0.175 119.041 118.700 0.276 0.000 2.280 85 N HA -0.087 4.652 4.740 -0.000 0.000 0.192 85 N C -0.382 175.246 175.510 0.196 0.000 1.109 85 N CA 0.356 53.543 53.050 0.229 0.000 0.855 85 N CB 0.313 38.921 38.487 0.203 0.000 0.974 85 N HN -0.097 nan 8.380 nan 0.000 0.482 86 D N 1.462 122.014 120.400 0.254 0.000 2.473 86 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 86 D C 0.047 176.451 176.300 0.173 0.000 1.089 86 D CA -0.428 53.688 54.000 0.194 0.000 0.883 86 D CB 0.306 41.225 40.800 0.199 0.000 1.029 86 D HN 0.221 nan 8.370 nan 0.000 0.517 87 N N 2.787 121.542 118.700 0.092 0.000 2.270 87 N HA -0.031 4.708 4.740 -0.000 0.000 0.198 87 N C 0.971 176.464 175.510 -0.028 0.000 1.117 87 N CA -0.082 52.978 53.050 0.017 0.000 0.845 87 N CB 0.358 38.852 38.487 0.011 0.000 0.980 87 N HN 0.175 nan 8.380 nan 0.000 0.486 88 V N 0.307 120.222 119.914 0.002 0.000 2.436 88 V HA 0.047 4.166 4.120 -0.000 0.000 0.240 88 V C 0.726 176.814 176.094 -0.011 0.000 1.040 88 V CA 0.646 62.941 62.300 -0.010 0.000 1.052 88 V CB -0.382 31.447 31.823 0.009 0.000 0.707 88 V HN 0.301 nan 8.190 nan 0.000 0.469 89 N N 1.390 120.097 118.700 0.013 0.000 2.483 89 N HA 0.283 5.023 4.740 -0.000 0.000 0.269 89 N C -2.518 172.989 175.510 -0.005 0.000 1.209 89 N CA -1.039 52.018 53.050 0.013 0.000 0.969 89 N CB 0.823 39.334 38.487 0.040 0.000 1.173 89 N HN 0.217 nan 8.380 nan 0.000 0.475 90 P HA 0.185 nan 4.420 nan 0.000 0.276 90 P C 0.008 177.313 177.300 0.008 0.000 1.261 90 P CA -0.391 62.699 63.100 -0.018 0.000 0.800 90 P CB 0.890 32.578 31.700 -0.020 0.000 1.066 91 L N 2.036 123.266 121.223 0.011 0.000 2.525 91 L HA 0.028 4.368 4.340 -0.000 0.000 0.278 91 L C -0.822 176.060 176.870 0.020 0.000 1.218 91 L CA -0.816 54.035 54.840 0.019 0.000 0.878 91 L CB -0.421 41.640 42.059 0.004 0.000 1.127 91 L HN 0.399 nan 8.230 nan 0.000 0.492 92 P HA 0.114 nan 4.420 nan 0.000 0.261 92 P C 0.620 177.984 177.300 0.106 0.000 1.352 92 P CA 0.099 63.233 63.100 0.056 0.000 0.891 92 P CB 0.509 32.228 31.700 0.031 0.000 1.383 93 E N 0.042 120.300 120.200 0.097 0.000 2.075 93 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 93 E C 1.010 177.733 176.600 0.205 0.000 0.969 93 E CA 0.719 57.194 56.400 0.126 0.000 0.815 93 E CB 0.169 29.920 29.700 0.085 0.000 0.776 93 E HN 0.258 nan 8.360 nan 0.000 0.457 94 G N -1.233 107.662 108.800 0.158 0.000 3.140 94 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 94 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 94 G C -1.778 173.093 174.900 -0.050 0.000 1.370 94 G CA -0.453 44.749 45.100 0.170 0.000 1.014 94 G HN 0.175 nan 8.290 nan 0.000 0.541 95 Y N -0.862 119.198 120.300 -0.401 0.000 2.604 95 Y HA 0.289 4.838 4.550 -0.000 0.000 0.331 95 Y C 1.729 177.386 175.900 -0.406 0.000 1.158 95 Y CA -0.949 56.762 58.100 -0.648 0.000 1.056 95 Y CB 1.432 38.970 38.460 -1.538 0.000 1.330 95 Y HN 0.658 nan 8.280 nan 0.000 0.457 96 R N 0.695 120.586 120.500 -1.016 0.000 2.117 96 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 96 R C -0.651 175.187 176.300 -0.771 0.000 1.143 96 R CA 1.795 57.366 56.100 -0.881 0.000 0.968 96 R CB -0.663 29.004 30.300 -1.054 0.000 0.863 96 R HN 0.595 nan 8.270 nan 0.000 0.444 97 H N 0.440 119.158 119.070 -0.587 0.000 2.724 97 H HA 0.618 5.174 4.556 -0.000 0.000 0.278 97 H C -0.419 175.036 175.328 0.212 0.000 1.159 97 H CA -0.158 55.761 56.048 -0.214 0.000 1.254 97 H CB 1.355 30.772 29.762 -0.574 0.000 1.412 97 H HN 0.422 nan 8.280 nan 0.000 0.488 98 A N 2.611 125.739 122.820 0.513 0.000 2.569 98 A HA 0.493 4.812 4.320 -0.000 0.000 0.290 98 A C -1.091 176.780 177.584 0.479 0.000 1.136 98 A CA -1.068 51.317 52.037 0.580 0.000 0.710 98 A CB 1.538 20.794 19.000 0.428 0.000 1.303 98 A HN 0.676 nan 8.150 nan 0.000 0.413 99 Q N 1.159 121.162 119.800 0.339 0.000 2.508 99 Q HA 0.299 4.639 4.340 -0.000 0.000 0.247 99 Q C -2.058 173.970 176.000 0.047 0.000 1.047 99 Q CA -1.900 53.979 55.803 0.126 0.000 0.783 99 Q CB 1.762 30.550 28.738 0.084 0.000 1.172 99 Q HN 0.516 nan 8.270 nan 0.000 0.515 100 P HA -0.216 nan 4.420 nan 0.000 0.223 100 P C 0.060 177.237 177.300 -0.206 0.000 1.144 100 P CA 1.339 64.357 63.100 -0.138 0.000 0.783 100 P CB 0.165 31.702 31.700 -0.272 0.000 0.771 101 Y N -1.099 119.129 120.300 -0.120 0.000 2.524 101 Y HA 0.207 4.757 4.550 -0.000 0.000 0.266 101 Y C 2.277 178.049 175.900 -0.214 0.000 1.180 101 Y CA -0.514 57.489 58.100 -0.161 0.000 1.244 101 Y CB -0.126 38.211 38.460 -0.205 0.000 1.125 101 Y HN -0.204 nan 8.280 nan 0.000 0.524 102 L N -0.209 120.958 121.223 -0.093 0.000 2.046 102 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 102 L C 2.050 178.773 176.870 -0.245 0.000 1.077 102 L CA 1.643 56.256 54.840 -0.379 0.000 0.747 102 L CB -0.282 41.631 42.059 -0.243 0.000 0.896 102 L HN 0.219 nan 8.230 nan 0.000 0.432 103 K N -0.080 120.362 120.400 0.069 0.000 2.097 103 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 103 K C 1.802 178.544 176.600 0.237 0.000 1.050 103 K CA 1.430 57.840 56.287 0.205 0.000 0.938 103 K CB -0.215 32.419 32.500 0.224 0.000 0.718 103 K HN 0.279 nan 8.250 nan 0.000 0.442 104 N N 1.086 119.916 118.700 0.216 0.000 2.104 104 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 104 N C 1.635 177.450 175.510 0.508 0.000 1.024 104 N CA 1.131 54.393 53.050 0.354 0.000 0.853 104 N CB -0.157 38.460 38.487 0.215 0.000 1.008 104 N HN 0.084 nan 8.380 nan 0.000 0.424 105 L N -1.398 119.978 121.223 0.256 0.000 2.240 105 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 105 L C 0.746 177.920 176.870 0.506 0.000 1.106 105 L CA 0.433 55.443 54.840 0.282 0.000 0.793 105 L CB -0.049 42.115 42.059 0.175 0.000 0.927 105 L HN 0.310 nan 8.230 nan 0.000 0.446 106 W N 0.265 121.829 121.300 0.440 0.000 3.151 106 W HA 0.312 4.972 4.660 -0.001 0.000 0.424 106 W C 0.101 176.679 176.519 0.098 0.000 1.012 106 W CA -1.531 55.958 57.345 0.240 0.000 2.018 106 W CB -0.776 28.743 29.460 0.098 0.000 1.087 106 W HN -0.047 nan 8.180 nan 0.000 0.740 107 L N 1.571 123.016 121.223 0.370 0.000 2.559 107 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 107 L C 1.397 178.285 176.870 0.031 0.000 1.205 107 L CA 2.112 57.029 54.840 0.129 0.000 0.907 107 L CB 0.367 42.445 42.059 0.033 0.000 1.153 107 L HN 0.454 nan 8.230 nan 0.000 0.490 108 G N 2.405 111.191 108.800 -0.023 0.000 2.141 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 108 G C -0.460 174.373 174.900 -0.111 0.000 0.982 108 G CA 0.185 45.285 45.100 0.000 0.000 0.662 108 G HN 0.747 nan 8.290 nan 0.000 0.527 109 Y N -0.339 119.649 120.300 -0.520 0.000 2.477 109 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 109 Y C -1.992 173.641 175.900 -0.446 0.000 0.981 109 Y CA -2.012 55.673 58.100 -0.691 0.000 1.033 109 Y CB 2.043 39.551 38.460 -1.586 0.000 1.245 109 Y HN -0.048 nan 8.280 nan 0.000 0.455 110 P HA -0.199 nan 4.420 nan 0.000 0.218 110 P C 1.123 178.196 177.300 -0.378 0.000 1.146 110 P CA 1.785 64.593 63.100 -0.487 0.000 0.820 110 P CB -0.017 31.387 31.700 -0.493 0.000 0.778 111 F N -0.947 118.753 119.950 -0.416 0.000 2.451 111 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 111 F C 2.208 178.098 175.800 0.151 0.000 1.101 111 F CA 1.000 58.901 58.000 -0.164 0.000 1.436 111 F CB -0.950 37.701 39.000 -0.582 0.000 1.074 111 F HN -0.052 nan 8.300 nan 0.000 0.553 112 M N -1.732 117.947 119.600 0.132 0.000 2.476 112 M HA -0.169 4.310 4.480 -0.000 0.000 0.262 112 M C 1.174 177.476 176.300 0.004 0.000 1.079 112 M CA 1.759 57.116 55.300 0.095 0.000 1.104 112 M CB -0.690 31.888 32.600 -0.036 0.000 1.409 112 M HN 0.186 nan 8.290 nan 0.000 0.467 113 Y N 0.517 120.883 120.300 0.110 0.000 2.231 113 Y HA 0.237 4.787 4.550 -0.000 0.000 0.294 113 Y C 0.720 176.670 175.900 0.083 0.000 1.120 113 Y CA 0.356 58.493 58.100 0.062 0.000 1.141 113 Y CB 0.388 38.841 38.460 -0.011 0.000 1.022 113 Y HN 0.332 nan 8.280 nan 0.000 0.523 114 E N -0.978 119.358 120.200 0.227 0.000 2.451 114 E HA 0.181 4.531 4.350 -0.000 0.000 0.295 114 E C -2.276 174.448 176.600 0.208 0.000 0.966 114 E CA -0.638 55.875 56.400 0.188 0.000 0.808 114 E CB 1.644 31.413 29.700 0.115 0.000 1.242 114 E HN 0.013 nan 8.360 nan 0.000 0.412 115 Y N 4.021 124.396 120.300 0.125 0.000 2.274 115 Y HA 0.451 5.001 4.550 -0.000 0.000 0.323 115 Y C -1.760 174.213 175.900 0.122 0.000 1.171 115 Y CA -0.511 57.692 58.100 0.172 0.000 1.163 115 Y CB 0.813 39.551 38.460 0.464 0.000 1.183 115 Y HN 0.525 nan 8.280 nan 0.000 0.424 116 R N 2.326 122.693 120.500 -0.222 0.000 2.828 116 R HA 0.447 4.787 4.340 -0.000 0.000 0.264 116 R C -0.815 175.187 176.300 -0.496 0.000 1.022 116 R CA -1.392 54.498 56.100 -0.350 0.000 1.021 116 R CB 1.239 31.441 30.300 -0.163 0.000 1.163 116 R HN 0.628 nan 8.270 nan 0.000 0.494 117 E N 1.402 121.248 120.200 -0.590 0.000 2.465 117 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 117 E C -0.822 175.667 176.600 -0.184 0.000 0.980 117 E CA 0.058 56.193 56.400 -0.443 0.000 0.927 117 E CB 0.664 30.035 29.700 -0.548 0.000 0.934 117 E HN 0.579 nan 8.360 nan 0.000 0.459 118 A N 5.073 127.851 122.820 -0.070 0.000 2.407 118 A HA 0.516 4.835 4.320 -0.000 0.000 0.248 118 A C 0.122 177.718 177.584 0.020 0.000 1.082 118 A CA 0.146 52.194 52.037 0.018 0.000 0.785 118 A CB 0.244 19.297 19.000 0.087 0.000 1.020 118 A HN 0.831 nan 8.150 nan 0.000 0.489 119 R N 0.854 121.383 120.500 0.048 0.000 3.080 119 R HA 0.704 5.044 4.340 -0.000 0.000 0.248 119 R C 0.483 176.866 176.300 0.138 0.000 1.324 119 R CA -0.414 55.722 56.100 0.061 0.000 1.036 119 R CB -0.079 30.212 30.300 -0.015 0.000 1.360 119 R HN 0.908 nan 8.270 nan 0.000 0.479 120 G N -0.319 108.613 108.800 0.220 0.000 2.464 120 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.231 120 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.231 120 G C -0.020 175.042 174.900 0.270 0.000 1.267 120 G CA -0.047 45.197 45.100 0.240 0.000 0.863 120 G HN 0.726 nan 8.290 nan 0.000 0.559 121 H N 0.321 119.562 119.070 0.284 0.000 2.422 121 H HA -0.160 4.395 4.556 -0.000 0.000 0.298 121 H C 2.824 178.233 175.328 0.134 0.000 1.098 121 H CA 1.599 57.785 56.048 0.231 0.000 1.315 121 H CB 0.201 30.169 29.762 0.345 0.000 1.382 121 H HN 0.653 nan 8.280 nan 0.000 0.523 122 T N -1.415 113.188 114.554 0.082 0.000 2.897 122 T HA -0.220 4.130 4.350 -0.000 0.000 0.271 122 T C 1.142 175.722 174.700 -0.201 0.000 1.084 122 T CA 1.163 63.152 62.100 -0.186 0.000 1.123 122 T CB -0.354 68.212 68.868 -0.503 0.000 0.865 122 T HN 0.416 nan 8.240 nan 0.000 0.496 123 Y N 0.611 120.970 120.300 0.098 0.000 2.458 123 Y HA 0.664 5.213 4.550 -0.000 0.000 0.256 123 Y C 2.518 178.497 175.900 0.131 0.000 1.159 123 Y CA -0.631 57.533 58.100 0.105 0.000 1.261 123 Y CB -0.411 38.101 38.460 0.088 0.000 1.119 123 Y HN 0.269 nan 8.280 nan 0.000 0.524 124 A N 0.736 123.704 122.820 0.247 0.000 1.873 124 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 124 A C 2.101 179.796 177.584 0.185 0.000 1.193 124 A CA 2.122 54.276 52.037 0.194 0.000 0.629 124 A CB -0.822 18.260 19.000 0.136 0.000 0.826 124 A HN 0.462 nan 8.150 nan 0.000 0.447 125 I N -1.027 119.655 120.570 0.187 0.000 2.233 125 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 125 I C 2.753 179.025 176.117 0.259 0.000 1.093 125 I CA 1.561 63.004 61.300 0.237 0.000 1.380 125 I CB -0.446 37.727 38.000 0.289 0.000 1.067 125 I HN 0.525 nan 8.210 nan 0.000 0.413 126 Q N 1.066 121.012 119.800 0.244 0.000 2.096 126 Q HA -0.303 4.037 4.340 -0.000 0.000 0.208 126 Q C 1.616 177.794 176.000 0.296 0.000 0.993 126 Q CA 2.405 58.372 55.803 0.273 0.000 0.862 126 Q CB -0.021 28.913 28.738 0.327 0.000 0.915 126 Q HN 0.463 nan 8.270 nan 0.000 0.416 127 D N -0.617 119.946 120.400 0.272 0.000 2.183 127 D HA -0.109 4.530 4.640 -0.000 0.000 0.203 127 D C 1.513 177.905 176.300 0.154 0.000 0.969 127 D CA 0.566 54.692 54.000 0.211 0.000 0.842 127 D CB -0.301 40.603 40.800 0.173 0.000 0.957 127 D HN 0.260 nan 8.370 nan 0.000 0.484 128 F N 1.390 121.331 119.950 -0.014 0.000 2.102 128 F HA -0.083 4.443 4.527 -0.000 0.000 0.298 128 F C 1.996 177.692 175.800 -0.173 0.000 1.105 128 F CA 1.141 59.059 58.000 -0.137 0.000 1.239 128 F CB -0.225 38.630 39.000 -0.242 0.000 0.991 128 F HN -0.137 nan 8.300 nan 0.000 0.474 129 L N -0.849 120.314 121.223 -0.099 0.000 2.552 129 L HA -0.113 4.226 4.340 -0.000 0.000 0.227 129 L C 1.598 178.243 176.870 -0.375 0.000 1.146 129 L CA 0.427 55.107 54.840 -0.266 0.000 0.858 129 L CB -0.596 41.379 42.059 -0.139 0.000 0.969 129 L HN 0.240 nan 8.230 nan 0.000 0.451 130 H N -1.139 117.898 119.070 -0.055 0.000 2.705 130 H HA 0.225 4.780 4.556 -0.000 0.000 0.269 130 H C 0.525 175.807 175.328 -0.077 0.000 0.998 130 H CA -0.472 55.551 56.048 -0.041 0.000 1.193 130 H CB 0.847 30.615 29.762 0.009 0.000 1.485 130 H HN 0.120 nan 8.280 nan 0.000 0.521 131 I N 1.852 122.389 120.570 -0.054 0.000 2.754 131 I HA -0.113 4.057 4.170 -0.000 0.000 0.285 131 I C 1.276 177.328 176.117 -0.108 0.000 1.166 131 I CA 0.411 61.659 61.300 -0.087 0.000 1.417 131 I CB 0.804 38.713 38.000 -0.152 0.000 1.382 131 I HN -0.042 nan 8.210 nan 0.000 0.588 132 D N 4.033 124.403 120.400 -0.050 0.000 2.350 132 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 132 D C 1.754 178.017 176.300 -0.061 0.000 1.031 132 D CA 0.691 54.669 54.000 -0.037 0.000 0.861 132 D CB 0.277 41.093 40.800 0.026 0.000 0.926 132 D HN 0.475 nan 8.370 nan 0.000 0.520 133 R N -0.209 120.246 120.500 -0.074 0.000 2.115 133 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 133 R C 0.430 176.661 176.300 -0.116 0.000 1.111 133 R CA 0.588 56.645 56.100 -0.073 0.000 0.976 133 R CB 0.042 30.185 30.300 -0.262 0.000 0.870 133 R HN 0.262 nan 8.270 nan 0.000 0.445 134 I N 2.209 122.660 120.570 -0.199 0.000 2.395 134 I HA 0.008 4.177 4.170 -0.000 0.000 0.289 134 I C 0.283 176.309 176.117 -0.152 0.000 1.023 134 I CA -0.626 60.548 61.300 -0.210 0.000 1.350 134 I CB 0.679 38.460 38.000 -0.366 0.000 1.409 134 I HN -0.047 nan 8.210 nan 0.000 0.507 135 N N 5.668 124.313 118.700 -0.092 0.000 2.452 135 N HA 0.058 4.797 4.740 -0.000 0.000 0.266 135 N C 0.342 175.847 175.510 -0.009 0.000 1.209 135 N CA 0.477 53.514 53.050 -0.022 0.000 0.929 135 N CB 0.544 39.044 38.487 0.022 0.000 1.063 135 N HN 0.452 nan 8.380 nan 0.000 0.472 136 R N 2.810 123.287 120.500 -0.039 0.000 2.509 136 R HA 0.132 4.472 4.340 -0.000 0.000 0.300 136 R C -0.178 175.925 176.300 -0.328 0.000 0.985 136 R CA 0.106 56.133 56.100 -0.121 0.000 1.092 136 R CB 0.428 30.584 30.300 -0.241 0.000 1.237 136 R HN 0.580 nan 8.270 nan 0.000 0.546 137 Y N -0.357 119.967 120.300 0.040 0.000 2.696 137 Y HA 0.523 5.073 4.550 -0.000 0.000 0.260 137 Y C 0.304 176.210 175.900 0.010 0.000 1.165 137 Y CA -0.546 57.554 58.100 0.001 0.000 1.189 137 Y CB 1.212 39.647 38.460 -0.043 0.000 1.180 137 Y HN -0.004 nan 8.280 nan 0.000 0.538 138 A N -0.791 122.113 122.820 0.140 0.000 2.599 138 A HA 0.512 4.832 4.320 -0.000 0.000 0.290 138 A C 0.388 178.071 177.584 0.166 0.000 1.101 138 A CA -0.593 51.512 52.037 0.113 0.000 0.674 138 A CB 1.141 20.200 19.000 0.099 0.000 1.277 138 A HN -0.013 nan 8.150 nan 0.000 0.419 139 E N 0.497 120.780 120.200 0.139 0.000 2.046 139 E HA -0.036 4.313 4.350 -0.000 0.000 0.190 139 E C -0.071 176.673 176.600 0.240 0.000 0.982 139 E CA 0.984 57.522 56.400 0.229 0.000 0.800 139 E CB -0.057 29.714 29.700 0.117 0.000 0.756 139 E HN 0.526 nan 8.360 nan 0.000 0.449 140 K N 0.665 121.137 120.400 0.120 0.000 2.383 140 K HA 0.130 4.450 4.320 -0.000 0.000 0.286 140 K C 1.080 177.709 176.600 0.048 0.000 1.051 140 K CA 0.075 56.401 56.287 0.065 0.000 0.974 140 K CB 1.018 33.544 32.500 0.043 0.000 0.968 140 K HN 0.070 nan 8.250 nan 0.000 0.475 141 G N 1.924 110.723 108.800 -0.001 0.000 2.559 141 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.216 141 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.216 141 G C 1.037 175.925 174.900 -0.021 0.000 1.126 141 G CA 0.535 45.609 45.100 -0.043 0.000 0.778 141 G HN 0.928 nan 8.290 nan 0.000 0.543 142 G N -1.250 107.554 108.800 0.008 0.000 2.162 142 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 142 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 142 G C 0.169 175.089 174.900 0.033 0.000 0.976 142 G CA 0.539 45.654 45.100 0.024 0.000 0.655 142 G HN 0.567 nan 8.290 nan 0.000 0.533 143 L N 1.014 122.253 121.223 0.026 0.000 2.388 143 L HA 0.559 4.898 4.340 -0.000 0.000 0.264 143 L C -2.005 174.896 176.870 0.052 0.000 0.998 143 L CA -2.615 52.261 54.840 0.059 0.000 0.817 143 L CB 2.641 44.729 42.059 0.047 0.000 1.338 143 L HN -0.129 nan 8.230 nan 0.000 0.414 144 P HA 0.041 nan 4.420 nan 0.000 0.272 144 P C -0.002 177.287 177.300 -0.018 0.000 1.230 144 P CA -0.276 62.801 63.100 -0.039 0.000 0.788 144 P CB 1.030 32.621 31.700 -0.181 0.000 0.949 145 A N 1.771 124.538 122.820 -0.089 0.000 2.121 145 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 145 A C 1.965 179.603 177.584 0.090 0.000 1.154 145 A CA 1.649 53.626 52.037 -0.102 0.000 0.679 145 A CB -1.769 16.762 19.000 -0.782 0.000 0.795 145 A HN 0.586 nan 8.150 nan 0.000 0.458 146 T N -0.560 114.042 114.554 0.080 0.000 2.760 146 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 146 T C 1.711 176.534 174.700 0.206 0.000 1.047 146 T CA 1.582 63.817 62.100 0.225 0.000 1.139 146 T CB -0.907 67.714 68.868 -0.412 0.000 0.855 146 T HN 0.607 nan 8.240 nan 0.000 0.471 147 C N -0.015 119.387 119.300 0.169 0.000 2.401 147 C HA -0.104 4.356 4.460 -0.000 0.000 0.286 147 C C 2.104 177.062 174.990 -0.053 0.000 1.332 147 C CA -0.129 59.011 59.018 0.202 0.000 1.795 147 C CB -1.664 26.250 27.740 0.290 0.000 1.922 147 C HN 0.730 nan 8.230 nan 0.000 0.520 148 W N 0.689 122.022 121.300 0.056 0.000 3.047 148 W HA 0.074 4.734 4.660 -0.000 0.000 0.250 148 W C 2.115 178.612 176.519 -0.036 0.000 1.314 148 W CA 0.435 57.728 57.345 -0.087 0.000 1.540 148 W CB -0.784 28.798 29.460 0.204 0.000 1.127 148 W HN 0.347 nan 8.180 nan 0.000 0.679 149 N N -0.031 118.817 118.700 0.247 0.000 2.137 149 N HA -0.180 4.559 4.740 -0.000 0.000 0.190 149 N C 0.702 176.223 175.510 0.018 0.000 1.017 149 N CA 1.647 54.803 53.050 0.177 0.000 0.859 149 N CB -0.278 38.343 38.487 0.222 0.000 1.002 149 N HN -0.023 nan 8.380 nan 0.000 0.428 150 C N -0.102 119.164 119.300 -0.057 0.000 2.647 150 C HA 0.418 4.878 4.460 -0.000 0.000 0.296 150 C C 1.049 175.945 174.990 -0.156 0.000 1.403 150 C CA -0.730 58.214 59.018 -0.123 0.000 1.781 150 C CB -0.456 27.188 27.740 -0.161 0.000 2.464 150 C HN 0.280 nan 8.230 nan 0.000 0.559 151 K N 0.330 120.644 120.400 -0.142 0.000 2.425 151 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 151 K C 0.465 177.036 176.600 -0.050 0.000 1.128 151 K CA 0.558 56.755 56.287 -0.151 0.000 1.000 151 K CB 0.892 33.160 32.500 -0.388 0.000 0.961 151 K HN 0.375 nan 8.250 nan 0.000 0.555 152 T N 0.573 115.091 114.554 -0.060 0.000 3.047 152 T HA 0.275 4.624 4.350 -0.000 0.000 0.340 152 T C -2.711 171.867 174.700 -0.202 0.000 1.421 152 T CA -1.178 60.867 62.100 -0.091 0.000 1.090 152 T CB 1.778 70.604 68.868 -0.070 0.000 1.292 152 T HN -0.274 nan 8.240 nan 0.000 0.480 153 P HA 0.109 nan 4.420 nan 0.000 0.230 153 P C 1.163 178.217 177.300 -0.410 0.000 1.158 153 P CA 0.428 63.385 63.100 -0.239 0.000 0.769 153 P CB 0.219 31.832 31.700 -0.144 0.000 0.807 154 K N -0.433 119.593 120.400 -0.625 0.000 2.281 154 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 154 K C 1.902 177.751 176.600 -1.252 0.000 1.046 154 K CA 1.020 56.639 56.287 -1.113 0.000 0.938 154 K CB -0.721 30.797 32.500 -1.636 0.000 0.737 154 K HN -0.028 nan 8.250 nan 0.000 0.458 155 M N -0.174 118.926 119.600 -0.834 0.000 2.260 155 M HA -0.212 4.267 4.480 -0.000 0.000 0.261 155 M C 1.804 177.783 176.300 -0.536 0.000 1.066 155 M CA 1.638 56.569 55.300 -0.616 0.000 1.082 155 M CB -0.629 31.760 32.600 -0.352 0.000 1.388 155 M HN 0.294 nan 8.290 nan 0.000 0.419 156 M N -0.872 118.470 119.600 -0.432 0.000 2.077 156 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 156 M C 1.953 178.067 176.300 -0.309 0.000 1.070 156 M CA 1.562 56.674 55.300 -0.313 0.000 1.125 156 M CB -0.728 31.733 32.600 -0.232 0.000 1.339 156 M HN 0.234 nan 8.290 nan 0.000 0.409 157 E N -0.108 119.874 120.200 -0.364 0.000 2.065 157 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 157 E C 1.919 178.430 176.600 -0.148 0.000 1.016 157 E CA 1.615 57.855 56.400 -0.267 0.000 0.818 157 E CB -0.156 29.329 29.700 -0.358 0.000 0.749 157 E HN 0.556 nan 8.360 nan 0.000 0.453 158 W N 0.067 121.133 121.300 -0.389 0.000 2.388 158 W HA -0.075 4.585 4.660 -0.001 0.000 0.294 158 W C 2.201 178.387 176.519 -0.555 0.000 1.212 158 W CA 0.356 57.426 57.345 -0.459 0.000 1.271 158 W CB -1.039 27.974 29.460 -0.745 0.000 1.126 158 W HN -0.034 nan 8.180 nan 0.000 0.535 159 V N 0.503 120.109 119.914 -0.513 0.000 2.488 159 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 159 V C 2.370 178.330 176.094 -0.223 0.000 1.046 159 V CA 1.959 63.966 62.300 -0.488 0.000 1.053 159 V CB -0.778 30.710 31.823 -0.558 0.000 0.679 159 V HN 0.072 nan 8.190 nan 0.000 0.458 160 K N 0.447 120.745 120.400 -0.171 0.000 2.032 160 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 160 K C 2.054 178.621 176.600 -0.055 0.000 1.048 160 K CA 2.123 58.352 56.287 -0.096 0.000 0.927 160 K CB -0.108 32.339 32.500 -0.089 0.000 0.712 160 K HN 0.562 nan 8.250 nan 0.000 0.441 161 E N -0.253 119.928 120.200 -0.031 0.000 2.007 161 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 161 E C 1.893 178.501 176.600 0.013 0.000 0.999 161 E CA 1.946 58.354 56.400 0.014 0.000 0.811 161 E CB 0.043 29.789 29.700 0.077 0.000 0.762 161 E HN 0.209 nan 8.360 nan 0.000 0.450 162 S N -0.810 114.901 115.700 0.018 0.000 2.517 162 S HA 0.226 4.695 4.470 -0.000 0.000 0.214 162 S C 0.877 175.473 174.600 -0.007 0.000 0.991 162 S CA 0.200 58.418 58.200 0.029 0.000 0.906 162 S CB 0.675 63.936 63.200 0.102 0.000 0.789 162 S HN 0.527 nan 8.310 nan 0.000 0.513 163 G N 2.729 111.496 108.800 -0.055 0.000 2.574 163 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.286 163 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.286 163 G C 0.153 175.025 174.900 -0.046 0.000 1.212 163 G CA 0.461 45.535 45.100 -0.044 0.000 0.979 163 G HN 0.327 nan 8.290 nan 0.000 0.557 164 D N 1.149 121.592 120.400 0.071 0.000 2.263 164 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 164 D C 2.412 178.811 176.300 0.166 0.000 0.971 164 D CA 1.764 55.887 54.000 0.205 0.000 0.867 164 D CB -0.816 40.100 40.800 0.193 0.000 0.929 164 D HN 0.686 nan 8.370 nan 0.000 0.492 165 G N -0.390 108.446 108.800 0.060 0.000 2.572 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 165 G C 1.341 176.236 174.900 -0.009 0.000 1.133 165 G CA -0.191 44.936 45.100 0.044 0.000 0.791 165 G HN 0.232 nan 8.290 nan 0.000 0.538 166 F N 0.855 120.641 119.950 -0.273 0.000 2.091 166 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 166 F C 2.277 177.918 175.800 -0.266 0.000 1.103 166 F CA 1.679 59.450 58.000 -0.382 0.000 1.228 166 F CB -0.235 38.324 39.000 -0.735 0.000 0.984 166 F HN 0.265 nan 8.300 nan 0.000 0.477 167 W N 0.254 121.564 121.300 0.016 0.000 2.335 167 W HA -0.085 4.575 4.660 -0.000 0.000 0.311 167 W C 2.463 178.852 176.519 -0.217 0.000 1.213 167 W CA 1.078 58.366 57.345 -0.095 0.000 1.274 167 W CB -1.043 28.423 29.460 0.009 0.000 1.148 167 W HN 0.057 nan 8.180 nan 0.000 0.498 168 A N 0.228 123.100 122.820 0.087 0.000 2.259 168 A HA 0.080 4.399 4.320 -0.000 0.000 0.208 168 A C 0.853 178.415 177.584 -0.036 0.000 1.201 168 A CA 0.042 52.097 52.037 0.030 0.000 0.824 168 A CB -0.636 18.407 19.000 0.072 0.000 0.838 168 A HN 0.125 nan 8.150 nan 0.000 0.485 169 K N 0.327 120.653 120.400 -0.123 0.000 2.234 169 K HA 0.116 4.436 4.320 -0.000 0.000 0.251 169 K C -0.503 176.048 176.600 -0.082 0.000 1.011 169 K CA -0.062 56.152 56.287 -0.122 0.000 0.889 169 K CB 0.288 32.687 32.500 -0.168 0.000 1.011 169 K HN 0.346 nan 8.250 nan 0.000 0.505 170 D N 0.115 120.485 120.400 -0.051 0.000 2.256 170 D HA -0.012 4.627 4.640 -0.000 0.000 0.250 170 D C 0.922 177.252 176.300 0.051 0.000 1.093 170 D CA -0.136 53.858 54.000 -0.011 0.000 0.882 170 D CB 1.417 42.206 40.800 -0.018 0.000 1.185 170 D HN 0.186 nan 8.370 nan 0.000 0.437 171 V N 4.236 124.210 119.914 0.099 0.000 2.370 171 V HA -0.258 3.862 4.120 -0.000 0.000 0.252 171 V C 1.427 177.707 176.094 0.310 0.000 1.068 171 V CA 1.974 64.438 62.300 0.273 0.000 1.061 171 V CB -0.574 31.324 31.823 0.126 0.000 0.656 171 V HN 0.611 nan 8.190 nan 0.000 0.455 172 N N -0.047 118.668 118.700 0.026 0.000 2.459 172 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 172 N C 1.660 177.058 175.510 -0.187 0.000 1.046 172 N CA 1.031 53.978 53.050 -0.172 0.000 0.904 172 N CB -0.214 38.084 38.487 -0.314 0.000 0.964 172 N HN 0.659 nan 8.380 nan 0.000 0.444 173 E N -0.913 119.180 120.200 -0.179 0.000 2.267 173 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 173 E C 0.390 176.540 176.600 -0.751 0.000 0.998 173 E CA 0.818 56.946 56.400 -0.454 0.000 0.830 173 E CB -0.047 29.260 29.700 -0.655 0.000 0.751 173 E HN 0.422 nan 8.360 nan 0.000 0.491 174 F N -0.726 118.989 119.950 -0.393 0.000 2.706 174 F HA 0.231 4.758 4.527 -0.000 0.000 0.308 174 F C 1.985 177.542 175.800 -0.405 0.000 1.095 174 F CA -0.408 57.177 58.000 -0.692 0.000 1.244 174 F CB 0.214 38.259 39.000 -1.590 0.000 1.063 174 F HN -0.194 nan 8.300 nan 0.000 0.582 175 R N 0.737 121.251 120.500 0.024 0.000 2.185 175 R HA -0.230 4.110 4.340 -0.000 0.000 0.247 175 R C 1.169 177.505 176.300 0.061 0.000 1.159 175 R CA 2.081 58.243 56.100 0.103 0.000 0.988 175 R CB -0.242 29.798 30.300 -0.433 0.000 0.871 175 R HN 0.139 nan 8.270 nan 0.000 0.458 176 D N -0.670 119.747 120.400 0.027 0.000 2.433 176 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 176 D C -0.046 176.317 176.300 0.104 0.000 1.114 176 D CA 0.284 54.355 54.000 0.118 0.000 0.837 176 D CB 0.493 41.403 40.800 0.183 0.000 0.984 176 D HN 0.127 nan 8.370 nan 0.000 0.505 177 K N 0.310 120.754 120.400 0.074 0.000 2.675 177 K HA 0.340 4.660 4.320 -0.000 0.000 0.213 177 K C -0.196 176.555 176.600 0.251 0.000 1.074 177 K CA -0.074 56.291 56.287 0.130 0.000 1.172 177 K CB 1.173 33.715 32.500 0.070 0.000 0.927 177 K HN 0.114 nan 8.250 nan 0.000 0.471 178 I N -0.631 120.083 120.570 0.240 0.000 2.775 178 I HA 0.151 4.321 4.170 -0.000 0.000 0.295 178 I C -1.772 174.533 176.117 0.313 0.000 1.287 178 I CA -0.768 60.721 61.300 0.315 0.000 1.029 178 I CB 1.997 40.169 38.000 0.287 0.000 1.282 178 I HN -0.065 nan 8.210 nan 0.000 0.426 179 D N 7.186 127.820 120.400 0.389 0.000 2.339 179 D HA 0.140 4.779 4.640 -0.000 0.000 0.241 179 D C 0.911 177.280 176.300 0.116 0.000 1.183 179 D CA -0.134 53.934 54.000 0.114 0.000 0.859 179 D CB 1.439 42.127 40.800 -0.187 0.000 1.067 179 D HN 0.717 nan 8.370 nan 0.000 0.484 180 M N 3.755 123.444 119.600 0.147 0.000 2.192 180 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 180 M C 1.212 177.580 176.300 0.114 0.000 1.071 180 M CA 1.615 57.012 55.300 0.161 0.000 1.082 180 M CB 0.318 33.010 32.600 0.154 0.000 1.373 180 M HN 0.162 nan 8.290 nan 0.000 0.408 181 K N -1.390 119.048 120.400 0.063 0.000 2.287 181 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 181 K C 1.328 177.958 176.600 0.050 0.000 1.061 181 K CA 0.812 57.130 56.287 0.052 0.000 0.976 181 K CB -0.309 32.214 32.500 0.038 0.000 0.898 181 K HN 0.224 nan 8.250 nan 0.000 0.492 182 D N 0.353 120.719 120.400 -0.056 0.000 2.289 182 D HA -0.024 4.616 4.640 -0.000 0.000 0.207 182 D C 0.577 176.774 176.300 -0.172 0.000 0.966 182 D CA 0.890 54.802 54.000 -0.146 0.000 0.868 182 D CB 0.232 40.846 40.800 -0.311 0.000 0.943 182 D HN 0.357 nan 8.370 nan 0.000 0.514 183 H N -1.824 117.289 119.070 0.071 0.000 2.581 183 H HA 0.220 4.775 4.556 -0.000 0.000 0.275 183 H C 0.239 175.584 175.328 0.029 0.000 1.126 183 H CA -0.250 55.808 56.048 0.017 0.000 1.097 183 H CB 0.855 30.597 29.762 -0.034 0.000 1.626 183 H HN -0.147 nan 8.280 nan 0.000 0.565 184 T N 0.804 115.454 114.554 0.159 0.000 2.828 184 T HA 0.185 4.535 4.350 -0.000 0.000 0.290 184 T C 0.696 175.458 174.700 0.104 0.000 1.019 184 T CA -0.642 61.541 62.100 0.138 0.000 1.031 184 T CB 0.340 69.298 68.868 0.151 0.000 1.001 184 T HN 0.223 nan 8.240 nan 0.000 0.531 185 I N 3.329 123.929 120.570 0.051 0.000 3.475 185 I HA 0.045 4.215 4.170 -0.000 0.000 0.350 185 I C 1.144 177.300 176.117 0.065 0.000 1.223 185 I CA 0.756 62.038 61.300 -0.029 0.000 1.517 185 I CB -0.787 37.130 38.000 -0.137 0.000 1.308 185 I HN 0.800 nan 8.210 nan 0.000 0.465 186 G N 4.099 112.854 108.800 -0.075 0.000 2.664 186 G HA2 0.270 4.230 3.960 -0.000 0.000 0.303 186 G HA3 0.270 4.230 3.960 -0.000 0.000 0.303 186 G C 0.446 175.160 174.900 -0.310 0.000 1.243 186 G CA 0.035 45.005 45.100 -0.215 0.000 0.826 186 G HN 0.534 nan 8.290 nan 0.000 0.498 187 C N 0.854 119.824 119.300 -0.551 0.000 2.413 187 C HA 0.130 4.590 4.460 -0.000 0.000 0.276 187 C C 3.414 178.147 174.990 -0.428 0.000 1.236 187 C CA 1.839 60.439 59.018 -0.698 0.000 1.735 187 C CB -1.476 25.232 27.740 -1.719 0.000 2.031 187 C HN 0.851 nan 8.230 nan 0.000 0.474 188 A N 0.397 123.014 122.820 -0.339 0.000 2.131 188 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 188 A C 2.105 179.631 177.584 -0.096 0.000 1.158 188 A CA 2.208 54.205 52.037 -0.068 0.000 0.665 188 A CB -0.948 18.079 19.000 0.046 0.000 0.795 188 A HN 0.624 nan 8.150 nan 0.000 0.460 189 T N -1.631 112.833 114.554 -0.150 0.000 2.788 189 T HA -0.147 4.202 4.350 -0.000 0.000 0.268 189 T C 1.464 176.062 174.700 -0.170 0.000 1.044 189 T CA 1.763 63.764 62.100 -0.165 0.000 1.139 189 T CB -0.312 68.432 68.868 -0.208 0.000 0.867 189 T HN 0.589 nan 8.240 nan 0.000 0.454 190 C N -0.354 118.835 119.300 -0.185 0.000 3.559 190 C HA 0.324 4.784 4.460 -0.000 0.000 0.314 190 C C 0.347 175.106 174.990 -0.384 0.000 1.419 190 C CA -0.636 58.215 59.018 -0.279 0.000 1.775 190 C CB -0.165 27.369 27.740 -0.343 0.000 2.430 190 C HN 0.497 nan 8.230 nan 0.000 0.686 191 H N 0.787 119.796 119.070 -0.101 0.000 2.637 191 H HA 0.263 4.819 4.556 -0.000 0.000 0.363 191 H C -1.462 173.864 175.328 -0.004 0.000 1.131 191 H CA -0.241 55.768 56.048 -0.064 0.000 1.183 191 H CB 1.614 31.301 29.762 -0.125 0.000 1.637 191 H HN 0.172 nan 8.280 nan 0.000 0.531 192 D N 4.196 124.690 120.400 0.157 0.000 2.343 192 D HA 0.052 4.692 4.640 -0.000 0.000 0.255 192 D C -1.280 175.135 176.300 0.192 0.000 1.187 192 D CA -1.467 52.614 54.000 0.135 0.000 0.875 192 D CB 1.311 42.172 40.800 0.101 0.000 1.136 192 D HN 0.174 nan 8.370 nan 0.000 0.469 193 P HA -0.234 nan 4.420 nan 0.000 0.216 193 P C 0.793 178.168 177.300 0.126 0.000 1.150 193 P CA 1.454 64.696 63.100 0.237 0.000 0.843 193 P CB 0.245 32.018 31.700 0.123 0.000 0.787 194 Q N -0.624 119.236 119.800 0.100 0.000 2.062 194 Q HA -0.050 4.290 4.340 -0.000 0.000 0.196 194 Q C 2.187 178.271 176.000 0.139 0.000 0.967 194 Q CA 2.049 57.905 55.803 0.088 0.000 0.832 194 Q CB -0.662 28.112 28.738 0.060 0.000 0.899 194 Q HN 0.365 nan 8.270 nan 0.000 0.442 195 T N -2.638 112.006 114.554 0.151 0.000 3.037 195 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 195 T C 1.052 175.904 174.700 0.253 0.000 1.079 195 T CA -0.046 62.170 62.100 0.194 0.000 1.067 195 T CB 0.368 69.326 68.868 0.150 0.000 0.948 195 T HN 0.068 nan 8.240 nan 0.000 0.496 196 M N 0.014 119.724 119.600 0.183 0.000 2.872 196 M HA -0.126 4.354 4.480 -0.000 0.000 0.183 196 M C -0.572 175.903 176.300 0.291 0.000 0.631 196 M CA 0.625 55.987 55.300 0.103 0.000 0.672 196 M CB -2.221 30.177 32.600 -0.337 0.000 2.432 196 M HN 0.407 nan 8.290 nan 0.000 0.376 197 E N 1.184 121.527 120.200 0.239 0.000 2.392 197 E HA 0.327 4.677 4.350 -0.000 0.000 0.264 197 E C 0.482 177.151 176.600 0.115 0.000 1.024 197 E CA -0.258 56.252 56.400 0.184 0.000 0.903 197 E CB 0.724 30.501 29.700 0.128 0.000 0.963 197 E HN 0.486 nan 8.360 nan 0.000 0.432 198 L N 2.689 123.929 121.223 0.029 0.000 2.483 198 L HA 0.122 4.461 4.340 -0.000 0.000 0.275 198 L C 1.044 177.875 176.870 -0.066 0.000 1.220 198 L CA 0.679 55.444 54.840 -0.124 0.000 0.833 198 L CB 0.243 42.230 42.059 -0.119 0.000 1.102 198 L HN 0.236 nan 8.230 nan 0.000 0.490 199 R N 2.336 122.773 120.500 -0.105 0.000 2.566 199 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 199 R C -1.576 174.677 176.300 -0.078 0.000 1.071 199 R CA -0.712 55.351 56.100 -0.062 0.000 0.915 199 R CB 1.820 32.091 30.300 -0.049 0.000 1.228 199 R HN 0.502 nan 8.270 nan 0.000 0.449 200 I N 2.913 123.452 120.570 -0.051 0.000 2.307 200 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 200 I C 1.489 177.573 176.117 -0.056 0.000 1.021 200 I CA 0.016 61.283 61.300 -0.054 0.000 1.224 200 I CB 1.988 39.970 38.000 -0.030 0.000 1.376 200 I HN 0.722 nan 8.210 nan 0.000 0.470 201 T N 0.132 114.642 114.554 -0.073 0.000 3.037 201 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 201 T C 1.004 175.659 174.700 -0.075 0.000 1.079 201 T CA -0.205 61.849 62.100 -0.077 0.000 1.067 201 T CB 0.126 68.937 68.868 -0.095 0.000 0.948 201 T HN 0.446 nan 8.240 nan 0.000 0.496 202 S N 1.204 116.861 115.700 -0.072 0.000 2.546 202 S HA 0.152 4.622 4.470 -0.000 0.000 0.290 202 S C 1.433 175.978 174.600 -0.091 0.000 1.262 202 S CA -0.517 57.639 58.200 -0.072 0.000 1.083 202 S CB 0.293 63.458 63.200 -0.058 0.000 0.859 202 S HN 0.227 nan 8.310 nan 0.000 0.495 203 V N 7.985 127.855 119.914 -0.073 0.000 2.261 203 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 203 V C -0.487 175.457 176.094 -0.251 0.000 1.047 203 V CA 1.920 64.170 62.300 -0.084 0.000 1.015 203 V CB -1.333 30.537 31.823 0.078 0.000 0.642 203 V HN 0.784 nan 8.190 nan 0.000 0.446 204 P HA -0.119 nan 4.420 nan 0.000 0.219 204 P C 1.920 178.671 177.300 -0.914 0.000 1.150 204 P CA 1.178 63.780 63.100 -0.829 0.000 0.814 204 P CB -0.001 30.942 31.700 -1.262 0.000 0.787 205 L N -0.024 120.834 121.223 -0.607 0.000 2.056 205 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 205 L C 2.277 179.106 176.870 -0.068 0.000 1.078 205 L CA 2.160 56.872 54.840 -0.212 0.000 0.749 205 L CB -1.679 40.400 42.059 0.034 0.000 0.901 205 L HN -0.094 nan 8.230 nan 0.000 0.433 206 T N -0.283 114.211 114.554 -0.100 0.000 2.684 206 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 206 T C 1.450 176.111 174.700 -0.064 0.000 1.036 206 T CA 1.662 63.729 62.100 -0.055 0.000 1.148 206 T CB -0.370 68.462 68.868 -0.059 0.000 0.863 206 T HN 0.408 nan 8.240 nan 0.000 0.436 207 D N -0.016 120.310 120.400 -0.124 0.000 2.123 207 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 207 D C 1.675 177.935 176.300 -0.066 0.000 0.992 207 D CA 1.073 55.005 54.000 -0.114 0.000 0.833 207 D CB -0.534 40.158 40.800 -0.180 0.000 0.954 207 D HN 0.517 nan 8.370 nan 0.000 0.455 208 Y N 1.234 121.434 120.300 -0.167 0.000 2.145 208 Y HA -0.173 4.376 4.550 -0.001 0.000 0.286 208 Y C 2.255 178.190 175.900 0.058 0.000 1.145 208 Y CA 1.333 59.410 58.100 -0.039 0.000 1.148 208 Y CB -0.286 38.177 38.460 0.005 0.000 0.981 208 Y HN -0.093 nan 8.280 nan 0.000 0.507 209 L N -1.030 120.188 121.223 -0.008 0.000 2.046 209 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 209 L C 2.354 179.156 176.870 -0.114 0.000 1.077 209 L CA 1.134 55.944 54.840 -0.050 0.000 0.747 209 L CB -0.707 41.396 42.059 0.073 0.000 0.896 209 L HN 0.155 nan 8.230 nan 0.000 0.432 210 V N -0.218 119.646 119.914 -0.084 0.000 2.407 210 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 210 V C 2.677 178.713 176.094 -0.096 0.000 1.055 210 V CA 1.975 64.233 62.300 -0.071 0.000 1.049 210 V CB -0.498 31.296 31.823 -0.049 0.000 0.662 210 V HN 0.658 nan 8.190 nan 0.000 0.455 211 S N -0.480 115.136 115.700 -0.139 0.000 2.469 211 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 211 S C 1.645 176.147 174.600 -0.163 0.000 0.998 211 S CA 0.979 59.100 58.200 -0.132 0.000 0.957 211 S CB -0.250 62.882 63.200 -0.114 0.000 0.764 211 S HN 0.615 nan 8.310 nan 0.000 0.514 212 Q N 0.373 120.027 119.800 -0.243 0.000 2.319 212 Q HA 0.288 4.627 4.340 -0.000 0.000 0.202 212 Q C 1.366 177.318 176.000 -0.080 0.000 0.896 212 Q CA 0.565 56.260 55.803 -0.180 0.000 0.942 212 Q CB 0.162 28.743 28.738 -0.263 0.000 1.083 212 Q HN 0.775 nan 8.270 nan 0.000 0.510 213 G N 1.740 110.499 108.800 -0.069 0.000 2.153 213 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.252 213 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.252 213 G C -0.012 174.878 174.900 -0.016 0.000 0.994 213 G CA 0.345 45.426 45.100 -0.032 0.000 0.698 213 G HN 0.240 nan 8.290 nan 0.000 0.521 214 K N 0.225 120.613 120.400 -0.020 0.000 2.118 214 K HA 0.402 4.721 4.320 -0.000 0.000 0.267 214 K C -0.883 175.722 176.600 0.009 0.000 0.991 214 K CA -0.804 55.488 56.287 0.008 0.000 0.916 214 K CB 1.214 33.734 32.500 0.032 0.000 1.041 214 K HN 0.089 nan 8.250 nan 0.000 0.455 215 D N 3.049 123.460 120.400 0.018 0.000 2.380 215 D HA 0.160 4.799 4.640 -0.000 0.000 0.230 215 D C -1.886 174.428 176.300 0.024 0.000 1.154 215 D CA -2.467 51.543 54.000 0.016 0.000 0.859 215 D CB 1.410 42.220 40.800 0.016 0.000 1.045 215 D HN 0.110 nan 8.370 nan 0.000 0.495 216 P HA -0.103 nan 4.420 nan 0.000 0.223 216 P C 0.505 177.817 177.300 0.020 0.000 1.144 216 P CA 1.109 64.224 63.100 0.024 0.000 0.783 216 P CB 0.307 32.014 31.700 0.012 0.000 0.771 217 K N -1.088 119.323 120.400 0.018 0.000 2.393 217 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 217 K C 0.734 177.349 176.600 0.026 0.000 1.026 217 K CA 0.504 56.802 56.287 0.019 0.000 1.064 217 K CB 0.308 32.817 32.500 0.015 0.000 0.833 217 K HN 0.047 nan 8.250 nan 0.000 0.521 218 K N 1.274 121.691 120.400 0.029 0.000 3.239 218 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 218 K C -0.996 175.628 176.600 0.040 0.000 1.126 218 K CA -0.106 56.201 56.287 0.033 0.000 0.948 218 K CB 0.721 33.238 32.500 0.028 0.000 0.818 218 K HN -0.036 nan 8.250 nan 0.000 0.480 219 L N 1.584 122.834 121.223 0.046 0.000 2.334 219 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 219 L C -2.054 174.851 176.870 0.059 0.000 1.036 219 L CA -2.269 52.606 54.840 0.058 0.000 0.807 219 L CB 0.580 42.680 42.059 0.069 0.000 1.231 219 L HN 0.006 nan 8.230 nan 0.000 0.438 220 P HA 0.115 nan 4.420 nan 0.000 0.269 220 P C 0.385 177.727 177.300 0.070 0.000 1.209 220 P CA -0.376 62.763 63.100 0.065 0.000 0.776 220 P CB 0.684 32.425 31.700 0.068 0.000 0.876 221 R N 2.148 122.689 120.500 0.069 0.000 2.136 221 R HA -0.313 4.027 4.340 -0.000 0.000 0.242 221 R C 1.774 178.122 176.300 0.080 0.000 1.131 221 R CA 2.500 58.644 56.100 0.074 0.000 0.937 221 R CB -0.581 29.767 30.300 0.081 0.000 0.863 221 R HN 0.482 nan 8.270 nan 0.000 0.435 222 N N 0.053 118.805 118.700 0.087 0.000 2.223 222 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 222 N C 1.435 177.019 175.510 0.122 0.000 1.016 222 N CA 1.512 54.623 53.050 0.102 0.000 0.863 222 N CB 0.089 38.637 38.487 0.101 0.000 0.983 222 N HN 0.349 nan 8.380 nan 0.000 0.429 223 E N -0.784 119.490 120.200 0.123 0.000 2.072 223 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 223 E C 1.618 178.294 176.600 0.127 0.000 0.985 223 E CA 0.804 57.297 56.400 0.155 0.000 0.801 223 E CB 0.016 29.805 29.700 0.149 0.000 0.750 223 E HN 0.417 nan 8.360 nan 0.000 0.452 224 M N 0.111 119.760 119.600 0.082 0.000 2.296 224 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 224 M C 1.866 178.169 176.300 0.004 0.000 1.064 224 M CA 1.255 56.579 55.300 0.040 0.000 1.109 224 M CB -0.603 32.013 32.600 0.026 0.000 1.396 224 M HN -0.011 nan 8.290 nan 0.000 0.430 225 R N -0.507 120.003 120.500 0.017 0.000 2.328 225 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 225 R C 1.792 178.039 176.300 -0.088 0.000 1.056 225 R CA 0.916 57.004 56.100 -0.021 0.000 1.016 225 R CB -0.053 30.256 30.300 0.015 0.000 0.872 225 R HN 0.352 nan 8.270 nan 0.000 0.471 226 A N -0.274 122.502 122.820 -0.073 0.000 2.074 226 A HA 0.164 4.483 4.320 -0.000 0.000 0.200 226 A C 1.756 179.332 177.584 -0.015 0.000 1.335 226 A CA -0.224 51.687 52.037 -0.210 0.000 0.922 226 A CB 0.134 18.816 19.000 -0.530 0.000 0.972 226 A HN 0.112 nan 8.150 nan 0.000 0.475 227 L N 0.818 122.079 121.223 0.064 0.000 2.131 227 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 227 L C 2.596 179.416 176.870 -0.084 0.000 1.092 227 L CA 1.563 56.396 54.840 -0.011 0.000 0.759 227 L CB -0.532 41.559 42.059 0.054 0.000 0.903 227 L HN 0.446 nan 8.230 nan 0.000 0.435 228 V N -4.229 115.627 119.914 -0.096 0.000 2.594 228 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 228 V C 2.166 178.157 176.094 -0.171 0.000 1.069 228 V CA 1.709 63.923 62.300 -0.144 0.000 1.082 228 V CB -1.183 30.532 31.823 -0.180 0.000 0.680 228 V HN 0.487 nan 8.190 nan 0.000 0.469 229 C N 1.477 120.676 119.300 -0.168 0.000 2.504 229 C HA 0.316 4.775 4.460 -0.000 0.000 0.279 229 C C 2.918 177.877 174.990 -0.051 0.000 1.358 229 C CA 0.314 59.240 59.018 -0.154 0.000 1.747 229 C CB -1.492 26.098 27.740 -0.250 0.000 2.037 229 C HN 0.648 nan 8.230 nan 0.000 0.503 230 G N 0.377 109.118 108.800 -0.098 0.000 2.625 230 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 230 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 230 G C 1.506 176.355 174.900 -0.085 0.000 1.132 230 G CA 0.243 45.227 45.100 -0.194 0.000 0.782 230 G HN 0.720 nan 8.290 nan 0.000 0.538 231 Q N -0.883 118.887 119.800 -0.049 0.000 2.224 231 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 231 Q C 2.009 178.023 176.000 0.024 0.000 0.970 231 Q CA 1.268 57.082 55.803 0.019 0.000 0.865 231 Q CB -0.033 28.675 28.738 -0.051 0.000 0.922 231 Q HN 0.589 nan 8.270 nan 0.000 0.445 232 C N -2.118 117.144 119.300 -0.064 0.000 3.276 232 C HA 0.131 4.591 4.460 -0.000 0.000 0.512 232 C C 0.965 175.816 174.990 -0.231 0.000 1.376 232 C CA -0.481 58.441 59.018 -0.161 0.000 2.319 232 C CB 0.008 27.594 27.740 -0.257 0.000 3.330 232 C HN 0.436 nan 8.230 nan 0.000 0.596 233 H N 1.974 120.988 119.070 -0.093 0.000 2.768 233 H HA 0.415 4.971 4.556 -0.000 0.000 0.228 233 H C -0.065 175.338 175.328 0.125 0.000 1.812 233 H CA 0.731 56.772 56.048 -0.012 0.000 1.273 233 H CB -0.087 29.645 29.762 -0.050 0.000 1.631 233 H HN 0.435 nan 8.280 nan 0.000 0.526 234 V N -1.054 118.986 119.914 0.211 0.000 3.159 234 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 234 V C -0.395 175.753 176.094 0.091 0.000 1.190 234 V CA -1.340 61.025 62.300 0.107 0.000 1.037 234 V CB 2.890 34.521 31.823 -0.320 0.000 1.060 234 V HN 0.228 nan 8.190 nan 0.000 0.437 235 E N 2.045 122.287 120.200 0.070 0.000 2.313 235 E HA 0.606 4.956 4.350 -0.000 0.000 0.276 235 E C -0.960 175.649 176.600 0.015 0.000 1.031 235 E CA -0.012 56.395 56.400 0.012 0.000 0.857 235 E CB 1.016 30.773 29.700 0.094 0.000 1.040 235 E HN 1.016 nan 8.360 nan 0.000 0.408 236 Y N 1.809 122.084 120.300 -0.042 0.000 2.644 236 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 236 Y C -1.501 174.448 175.900 0.081 0.000 1.119 236 Y CA -1.496 56.615 58.100 0.019 0.000 1.060 236 Y CB 0.897 39.393 38.460 0.061 0.000 1.294 236 Y HN 0.564 nan 8.280 nan 0.000 0.472 237 Y N -0.838 119.482 120.300 0.034 0.000 2.655 237 Y HA 0.822 5.371 4.550 -0.000 0.000 0.336 237 Y C -2.326 173.664 175.900 0.149 0.000 1.154 237 Y CA -2.402 55.629 58.100 -0.115 0.000 1.055 237 Y CB 1.242 39.535 38.460 -0.277 0.000 1.295 237 Y HN 0.490 nan 8.280 nan 0.000 0.465 238 F N 1.424 121.609 119.950 0.392 0.000 2.422 238 F HA 0.426 4.953 4.527 -0.000 0.000 0.333 238 F C 0.122 176.163 175.800 0.402 0.000 1.095 238 F CA -1.589 56.552 58.000 0.235 0.000 1.038 238 F CB 0.968 40.138 39.000 0.282 0.000 1.156 238 F HN 0.488 nan 8.300 nan 0.000 0.483 239 N N 0.861 119.794 118.700 0.389 0.000 2.492 239 N HA 0.219 4.959 4.740 -0.000 0.000 0.260 239 N C 0.420 176.165 175.510 0.393 0.000 1.215 239 N CA 0.151 53.443 53.050 0.404 0.000 0.923 239 N CB 1.035 39.639 38.487 0.195 0.000 1.092 239 N HN 0.847 nan 8.380 nan 0.000 0.448 240 G N 1.079 110.110 108.800 0.386 0.000 2.588 240 G HA2 0.259 4.219 3.960 -0.000 0.000 0.281 240 G HA3 0.259 4.219 3.960 -0.000 0.000 0.281 240 G C -1.624 173.388 174.900 0.187 0.000 1.236 240 G CA -0.908 44.344 45.100 0.254 0.000 0.969 240 G HN 0.356 nan 8.290 nan 0.000 0.504 241 P HA 0.033 nan 4.420 nan 0.000 0.233 241 P C 1.369 178.728 177.300 0.099 0.000 1.167 241 P CA 1.362 64.529 63.100 0.110 0.000 0.770 241 P CB 0.348 32.102 31.700 0.089 0.000 0.837 242 T N -5.814 108.803 114.554 0.105 0.000 3.182 242 T HA 0.320 4.670 4.350 -0.000 0.000 0.277 242 T C 1.026 175.789 174.700 0.106 0.000 1.013 242 T CA -0.112 62.042 62.100 0.090 0.000 0.900 242 T CB -0.720 68.190 68.868 0.070 0.000 1.098 242 T HN -0.088 nan 8.240 nan 0.000 0.543 243 M N 0.650 120.334 119.600 0.140 0.000 2.337 243 M HA 0.447 4.926 4.480 -0.000 0.000 0.256 243 M C 1.226 177.608 176.300 0.137 0.000 1.075 243 M CA 0.266 55.666 55.300 0.167 0.000 1.024 243 M CB 0.939 33.696 32.600 0.262 0.000 1.429 243 M HN 0.641 nan 8.290 nan 0.000 0.497 244 G N -0.088 108.778 108.800 0.109 0.000 2.292 244 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.194 244 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.194 244 G C -1.254 173.695 174.900 0.081 0.000 1.329 244 G CA -1.029 44.119 45.100 0.081 0.000 1.100 244 G HN -0.153 nan 8.290 nan 0.000 0.470 245 V N 2.371 122.323 119.914 0.064 0.000 2.434 245 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 245 V C 0.986 177.132 176.094 0.087 0.000 1.005 245 V CA 0.063 62.415 62.300 0.087 0.000 1.089 245 V CB 0.353 32.236 31.823 0.100 0.000 0.978 245 V HN 0.701 nan 8.190 nan 0.000 0.474 246 N N 6.331 125.102 118.700 0.119 0.000 2.294 246 N HA -0.078 4.662 4.740 -0.000 0.000 0.263 246 N C 0.905 176.494 175.510 0.131 0.000 1.281 246 N CA 0.604 53.732 53.050 0.129 0.000 0.846 246 N CB 0.070 38.630 38.487 0.121 0.000 1.061 246 N HN 0.650 nan 8.380 nan 0.000 0.478 247 K N -0.558 119.917 120.400 0.125 0.000 3.472 247 K HA -0.269 4.051 4.320 -0.000 0.000 0.315 247 K C -0.260 176.271 176.600 -0.115 0.000 1.320 247 K CA 0.712 57.035 56.287 0.061 0.000 0.962 247 K CB -1.493 31.017 32.500 0.017 0.000 1.251 247 K HN 0.726 nan 8.250 nan 0.000 0.443 248 K N 2.146 122.404 120.400 -0.237 0.000 2.401 248 K HA 0.073 4.392 4.320 -0.000 0.000 0.278 248 K C -2.268 174.031 176.600 -0.501 0.000 1.018 248 K CA -1.157 54.660 56.287 -0.784 0.000 0.981 248 K CB 0.644 32.719 32.500 -0.709 0.000 0.933 248 K HN -0.155 nan 8.250 nan 0.000 0.477 249 P HA 0.095 nan 4.420 nan 0.000 0.280 249 P C -1.096 175.911 177.300 -0.490 0.000 1.244 249 P CA -0.340 62.597 63.100 -0.271 0.000 0.784 249 P CB 1.116 32.709 31.700 -0.177 0.000 0.913 250 V N 4.366 123.946 119.914 -0.557 0.000 2.638 250 V HA 0.377 4.496 4.120 -0.000 0.000 0.306 250 V C -0.115 175.705 176.094 -0.456 0.000 1.052 250 V CA -0.594 61.294 62.300 -0.688 0.000 0.885 250 V CB 1.761 33.074 31.823 -0.851 0.000 0.999 250 V HN 0.396 nan 8.190 nan 0.000 0.424 251 F N 5.239 124.815 119.950 -0.624 0.000 2.421 251 F HA 0.343 4.870 4.527 -0.000 0.000 0.358 251 F C -1.628 173.704 175.800 -0.781 0.000 1.115 251 F CA -2.146 55.329 58.000 -0.875 0.000 1.160 251 F CB 1.786 39.731 39.000 -1.758 0.000 1.123 251 F HN 0.324 nan 8.300 nan 0.000 0.508 252 P HA -0.029 nan 4.420 nan 0.000 0.226 252 P C -0.198 176.734 177.300 -0.613 0.000 1.783 252 P CA 0.137 62.591 63.100 -1.077 0.000 0.980 252 P CB -0.268 30.781 31.700 -1.086 0.000 1.967 253 W N 0.500 121.456 121.300 -0.573 0.000 3.103 253 W HA 0.363 5.023 4.660 -0.000 0.000 0.325 253 W C 1.934 178.320 176.519 -0.221 0.000 1.170 253 W CA -0.173 56.906 57.345 -0.444 0.000 1.712 253 W CB -1.016 28.091 29.460 -0.588 0.000 1.068 253 W HN 0.181 nan 8.180 nan 0.000 0.592 254 A N 0.193 123.140 122.820 0.212 0.000 2.125 254 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 254 A C 1.717 179.407 177.584 0.178 0.000 1.156 254 A CA 1.453 53.653 52.037 0.273 0.000 0.671 254 A CB -0.093 19.118 19.000 0.351 0.000 0.794 254 A HN 0.096 nan 8.150 nan 0.000 0.459 255 E N -1.306 118.976 120.200 0.136 0.000 2.489 255 E HA 0.350 4.700 4.350 -0.000 0.000 0.204 255 E C 0.865 177.468 176.600 0.005 0.000 1.006 255 E CA 0.749 57.202 56.400 0.087 0.000 0.936 255 E CB 0.598 30.371 29.700 0.121 0.000 1.002 255 E HN 0.643 nan 8.360 nan 0.000 0.488 256 G N 0.323 109.053 108.800 -0.116 0.000 2.343 256 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.465 256 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.465 256 G C -0.325 174.349 174.900 -0.376 0.000 1.282 256 G CA -0.691 44.267 45.100 -0.236 0.000 0.996 256 G HN 0.056 nan 8.290 nan 0.000 0.521 257 F N 0.579 120.474 119.950 -0.091 0.000 2.714 257 F HA 0.261 4.787 4.527 -0.001 0.000 0.294 257 F C 1.199 176.980 175.800 -0.033 0.000 1.120 257 F CA 0.189 58.093 58.000 -0.160 0.000 1.398 257 F CB 0.402 39.256 39.000 -0.244 0.000 1.120 257 F HN 0.242 nan 8.300 nan 0.000 0.589 258 D N 1.169 121.619 120.400 0.084 0.000 2.339 258 D HA 0.090 4.729 4.640 -0.000 0.000 0.245 258 D C -1.474 174.715 176.300 -0.185 0.000 1.115 258 D CA -1.794 52.168 54.000 -0.064 0.000 0.917 258 D CB 0.590 41.361 40.800 -0.049 0.000 1.192 258 D HN -0.132 nan 8.370 nan 0.000 0.428 259 P HA -0.216 nan 4.420 nan 0.000 0.216 259 P C 0.899 178.094 177.300 -0.176 0.000 1.154 259 P CA 1.841 64.507 63.100 -0.723 0.000 0.865 259 P CB 0.172 30.924 31.700 -1.581 0.000 0.789 260 A N -0.587 122.208 122.820 -0.042 0.000 1.969 260 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 260 A C 1.956 179.673 177.584 0.221 0.000 1.169 260 A CA 1.854 54.052 52.037 0.268 0.000 0.635 260 A CB -1.142 18.014 19.000 0.259 0.000 0.810 260 A HN 0.103 nan 8.150 nan 0.000 0.445 261 D N -0.219 120.254 120.400 0.122 0.000 2.084 261 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 261 D C 2.040 178.408 176.300 0.113 0.000 0.985 261 D CA 1.371 55.431 54.000 0.099 0.000 0.826 261 D CB -0.393 40.430 40.800 0.039 0.000 0.978 261 D HN 0.451 nan 8.370 nan 0.000 0.456 262 M N -0.587 119.089 119.600 0.128 0.000 2.229 262 M HA -0.164 4.315 4.480 -0.000 0.000 0.264 262 M C 2.135 178.463 176.300 0.046 0.000 1.063 262 M CA 1.000 56.342 55.300 0.071 0.000 1.114 262 M CB -0.229 32.549 32.600 0.297 0.000 1.387 262 M HN 0.043 nan 8.290 nan 0.000 0.420 263 Y N 0.676 121.019 120.300 0.072 0.000 2.242 263 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 263 Y C 2.555 178.484 175.900 0.049 0.000 1.137 263 Y CA 1.642 59.745 58.100 0.005 0.000 1.181 263 Y CB -0.177 38.381 38.460 0.164 0.000 0.989 263 Y HN 0.063 nan 8.280 nan 0.000 0.527 264 R N -1.023 119.562 120.500 0.143 0.000 2.081 264 R HA -0.259 4.081 4.340 -0.000 0.000 0.235 264 R C 2.239 178.547 176.300 0.014 0.000 1.131 264 R CA 1.870 58.008 56.100 0.062 0.000 0.960 264 R CB -0.847 29.515 30.300 0.102 0.000 0.856 264 R HN 0.552 nan 8.270 nan 0.000 0.436 265 Y N -0.289 119.942 120.300 -0.116 0.000 2.165 265 Y HA -0.297 4.253 4.550 -0.001 0.000 0.286 265 Y C 1.427 177.224 175.900 -0.171 0.000 1.155 265 Y CA 1.771 59.792 58.100 -0.132 0.000 1.164 265 Y CB -0.155 38.116 38.460 -0.315 0.000 0.978 265 Y HN 0.124 nan 8.280 nan 0.000 0.513 266 Y N 0.306 120.616 120.300 0.016 0.000 2.571 266 Y HA -0.117 4.432 4.550 -0.000 0.000 0.294 266 Y C 1.784 177.543 175.900 -0.235 0.000 1.141 266 Y CA 0.864 58.858 58.100 -0.176 0.000 1.308 266 Y CB -0.434 37.796 38.460 -0.383 0.000 1.002 266 Y HN 0.248 nan 8.280 nan 0.000 0.551 267 D N -0.642 119.675 120.400 -0.138 0.000 2.289 267 D HA -0.030 4.609 4.640 -0.000 0.000 0.207 267 D C 1.516 177.739 176.300 -0.127 0.000 0.966 267 D CA 0.999 54.908 54.000 -0.152 0.000 0.868 267 D CB 0.151 40.853 40.800 -0.164 0.000 0.943 267 D HN 0.321 nan 8.370 nan 0.000 0.514 268 K N -0.830 119.466 120.400 -0.174 0.000 2.391 268 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 268 K C 0.249 176.546 176.600 -0.505 0.000 1.087 268 K CA 0.127 56.225 56.287 -0.315 0.000 1.012 268 K CB 0.921 33.198 32.500 -0.372 0.000 0.925 268 K HN 0.155 nan 8.250 nan 0.000 0.547 269 H N 0.039 118.945 119.070 -0.274 0.000 2.505 269 H HA 0.541 5.097 4.556 -0.000 0.000 0.338 269 H C 0.190 175.508 175.328 -0.018 0.000 1.057 269 H CA -0.404 55.513 56.048 -0.219 0.000 1.202 269 H CB 2.001 31.490 29.762 -0.455 0.000 1.466 269 H HN 0.311 nan 8.280 nan 0.000 0.499 270 G N 2.069 110.976 108.800 0.177 0.000 2.356 270 G HA2 0.067 4.027 3.960 -0.000 0.000 0.288 270 G HA3 0.067 4.027 3.960 -0.000 0.000 0.288 270 G C -1.329 173.649 174.900 0.131 0.000 1.302 270 G CA -0.345 44.910 45.100 0.259 0.000 0.887 270 G HN 0.619 nan 8.290 nan 0.000 0.521 271 D N -1.065 119.380 120.400 0.075 0.000 2.783 271 D HA 0.167 4.807 4.640 -0.000 0.000 0.306 271 D C 0.235 176.533 176.300 -0.003 0.000 1.633 271 D CA -0.316 53.708 54.000 0.039 0.000 0.796 271 D CB -0.643 40.195 40.800 0.065 0.000 1.230 271 D HN 0.497 nan 8.370 nan 0.000 0.441 272 L N 1.117 122.328 121.223 -0.021 0.000 2.416 272 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 272 L C 1.463 178.333 176.870 0.000 0.000 1.161 272 L CA -0.046 54.776 54.840 -0.031 0.000 0.845 272 L CB 1.239 43.274 42.059 -0.040 0.000 1.119 272 L HN -0.048 nan 8.230 nan 0.000 0.464 273 Q N 1.783 121.582 119.800 -0.002 0.000 2.376 273 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 273 Q C 0.266 176.281 176.000 0.024 0.000 0.921 273 Q CA 0.148 55.956 55.803 0.009 0.000 0.911 273 Q CB 0.214 28.955 28.738 0.005 0.000 1.032 273 Q HN 0.465 nan 8.270 nan 0.000 0.510 274 V N 3.466 123.400 119.914 0.033 0.000 2.584 274 V HA -0.118 4.001 4.120 -0.000 0.000 0.303 274 V C 0.815 176.988 176.094 0.131 0.000 1.035 274 V CA 0.353 62.699 62.300 0.075 0.000 1.172 274 V CB -0.205 31.650 31.823 0.054 0.000 0.896 274 V HN 0.177 nan 8.190 nan 0.000 0.486 275 K N 4.067 124.521 120.400 0.090 0.000 2.472 275 K HA 0.273 4.592 4.320 -0.000 0.000 0.280 275 K C 1.267 177.879 176.600 0.020 0.000 1.028 275 K CA 0.922 57.233 56.287 0.041 0.000 1.045 275 K CB -0.078 32.433 32.500 0.018 0.000 0.902 275 K HN 1.055 nan 8.250 nan 0.000 0.478 276 G N 3.861 112.584 108.800 -0.128 0.000 2.284 276 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.230 276 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.230 276 G C 0.318 174.831 174.900 -0.644 0.000 1.021 276 G CA 0.197 45.043 45.100 -0.422 0.000 0.619 276 G HN 0.618 nan 8.290 nan 0.000 0.510 277 F N 1.936 121.839 119.950 -0.079 0.000 2.764 277 F HA 0.467 4.994 4.527 -0.000 0.000 0.310 277 F C 0.584 176.334 175.800 -0.083 0.000 1.124 277 F CA -0.657 57.289 58.000 -0.091 0.000 1.252 277 F CB 0.697 39.633 39.000 -0.107 0.000 1.010 277 F HN 0.018 nan 8.300 nan 0.000 0.518 278 E N 0.498 120.719 120.200 0.034 0.000 2.417 278 E HA 0.359 4.708 4.350 -0.000 0.000 0.261 278 E C 1.303 177.899 176.600 -0.006 0.000 1.000 278 E CA 1.123 57.529 56.400 0.011 0.000 0.919 278 E CB 0.266 29.957 29.700 -0.015 0.000 0.955 278 E HN 0.457 nan 8.360 nan 0.000 0.455 279 G N 2.733 111.532 108.800 -0.001 0.000 2.184 279 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 279 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 279 G C 0.113 175.012 174.900 -0.002 0.000 0.975 279 G CA 0.308 45.401 45.100 -0.012 0.000 0.642 279 G HN 0.413 nan 8.290 nan 0.000 0.536 280 K N -0.681 119.728 120.400 0.015 0.000 2.090 280 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 280 K C -0.446 176.181 176.600 0.045 0.000 1.004 280 K CA -0.747 55.555 56.287 0.025 0.000 0.919 280 K CB 1.056 33.575 32.500 0.032 0.000 1.045 280 K HN 0.080 nan 8.250 nan 0.000 0.471 281 F N 0.509 120.391 119.950 -0.113 0.000 2.397 281 F HA 0.484 5.011 4.527 -0.001 0.000 0.331 281 F C -0.803 174.838 175.800 -0.266 0.000 1.090 281 F CA -0.340 57.566 58.000 -0.158 0.000 1.065 281 F CB 1.297 40.210 39.000 -0.146 0.000 1.184 281 F HN 0.529 nan 8.300 nan 0.000 0.499 282 A N 4.433 126.722 122.820 -0.885 0.000 2.437 282 A HA 0.369 4.689 4.320 -0.000 0.000 0.293 282 A C -0.464 176.671 177.584 -0.749 0.000 1.038 282 A CA -0.597 51.047 52.037 -0.655 0.000 0.708 282 A CB 0.994 19.710 19.000 -0.474 0.000 1.251 282 A HN 0.788 nan 8.150 nan 0.000 0.409 283 D N 0.678 120.834 120.400 -0.407 0.000 2.194 283 D HA 0.193 4.832 4.640 -0.000 0.000 0.204 283 D C 0.356 176.770 176.300 0.191 0.000 0.964 283 D CA 2.341 56.293 54.000 -0.079 0.000 0.846 283 D CB 0.150 40.975 40.800 0.043 0.000 0.962 283 D HN 0.730 nan 8.370 nan 0.000 0.490 284 W N -1.566 119.578 121.300 -0.261 0.000 2.937 284 W HA 0.510 5.169 4.660 -0.000 0.000 0.360 284 W C -1.774 174.655 176.519 -0.150 0.000 1.215 284 W CA -0.921 56.349 57.345 -0.125 0.000 1.183 284 W CB 0.819 30.297 29.460 0.031 0.000 1.458 284 W HN -0.528 nan 8.180 nan 0.000 0.574 285 T N 2.297 116.736 114.554 -0.192 0.000 2.771 285 T HA 0.140 4.489 4.350 -0.000 0.000 0.281 285 T C -0.669 173.877 174.700 -0.257 0.000 0.982 285 T CA -0.318 61.570 62.100 -0.353 0.000 0.978 285 T CB 0.299 69.056 68.868 -0.185 0.000 0.930 285 T HN 0.470 nan 8.240 nan 0.000 0.447 286 H N 5.508 124.286 119.070 -0.486 0.000 3.091 286 H HA 0.052 4.607 4.556 -0.000 0.000 0.289 286 H C -1.746 173.480 175.328 -0.169 0.000 0.995 286 H CA -1.431 54.495 56.048 -0.203 0.000 1.461 286 H CB 1.213 30.797 29.762 -0.297 0.000 1.510 286 H HN 0.342 nan 8.280 nan 0.000 0.546 287 P HA -0.173 nan 4.420 nan 0.000 0.216 287 P C 1.017 178.077 177.300 -0.401 0.000 1.153 287 P CA 2.007 64.996 63.100 -0.186 0.000 0.858 287 P CB 0.230 31.876 31.700 -0.090 0.000 0.789 288 A N -0.365 122.084 122.820 -0.619 0.000 1.878 288 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 288 A C 2.297 179.488 177.584 -0.655 0.000 1.192 288 A CA 1.912 53.258 52.037 -1.152 0.000 0.619 288 A CB -1.292 16.830 19.000 -1.463 0.000 0.837 288 A HN 0.315 nan 8.150 nan 0.000 0.446 289 S N -1.769 113.763 115.700 -0.280 0.000 2.478 289 S HA 0.053 4.522 4.470 -0.000 0.000 0.222 289 S C 0.675 175.195 174.600 -0.134 0.000 1.008 289 S CA 0.810 58.907 58.200 -0.171 0.000 0.928 289 S CB 0.077 63.242 63.200 -0.058 0.000 0.781 289 S HN 0.404 nan 8.310 nan 0.000 0.518 290 K N 0.830 121.150 120.400 -0.133 0.000 3.339 290 K HA -0.104 4.216 4.320 -0.000 0.000 0.299 290 K C -0.676 175.813 176.600 -0.185 0.000 1.270 290 K CA 1.027 57.236 56.287 -0.131 0.000 0.875 290 K CB -3.190 29.254 32.500 -0.094 0.000 1.298 290 K HN 0.589 nan 8.250 nan 0.000 0.485 291 T N 2.739 117.174 114.554 -0.200 0.000 2.780 291 T HA 0.352 4.702 4.350 -0.000 0.000 0.294 291 T C -2.461 171.961 174.700 -0.464 0.000 0.949 291 T CA -1.400 60.510 62.100 -0.317 0.000 1.074 291 T CB 1.468 70.203 68.868 -0.221 0.000 0.910 291 T HN -0.112 nan 8.240 nan 0.000 0.501 292 P HA 0.217 nan 4.420 nan 0.000 0.270 292 P C -0.500 176.432 177.300 -0.614 0.000 1.242 292 P CA -0.132 62.581 63.100 -0.645 0.000 0.768 292 P CB 0.347 31.587 31.700 -0.766 0.000 0.820 293 M N 3.686 122.848 119.600 -0.729 0.000 2.598 293 M HA 0.474 4.954 4.480 -0.000 0.000 0.317 293 M C -0.018 175.936 176.300 -0.576 0.000 1.179 293 M CA -0.791 54.047 55.300 -0.769 0.000 0.936 293 M CB 1.557 33.260 32.600 -1.495 0.000 1.713 293 M HN 0.145 nan 8.290 nan 0.000 0.460 294 I N 1.434 121.796 120.570 -0.347 0.000 2.441 294 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 294 I C -0.142 175.965 176.117 -0.017 0.000 0.994 294 I CA -0.696 60.466 61.300 -0.230 0.000 1.144 294 I CB 1.599 39.362 38.000 -0.396 0.000 1.314 294 I HN 0.517 nan 8.210 nan 0.000 0.445 295 K N 4.942 125.319 120.400 -0.039 0.000 2.240 295 K HA 0.760 5.079 4.320 -0.000 0.000 0.271 295 K C -0.660 175.842 176.600 -0.163 0.000 1.018 295 K CA -0.262 55.944 56.287 -0.136 0.000 0.874 295 K CB 1.353 33.605 32.500 -0.414 0.000 1.098 295 K HN 0.713 nan 8.250 nan 0.000 0.458 296 A N 3.865 126.575 122.820 -0.183 0.000 2.286 296 A HA 0.531 4.851 4.320 -0.000 0.000 0.286 296 A C -0.935 176.401 177.584 -0.412 0.000 1.097 296 A CA -0.377 51.517 52.037 -0.238 0.000 0.821 296 A CB 0.583 19.373 19.000 -0.349 0.000 1.076 296 A HN 0.738 nan 8.150 nan 0.000 0.490 297 Q N 0.042 119.568 119.800 -0.456 0.000 2.305 297 Q HA 0.437 4.777 4.340 -0.000 0.000 0.271 297 Q C -1.049 174.571 176.000 -0.633 0.000 1.046 297 Q CA -0.512 54.892 55.803 -0.665 0.000 0.798 297 Q CB 1.410 29.630 28.738 -0.863 0.000 1.286 297 Q HN 0.936 nan 8.270 nan 0.000 0.435 298 H N -0.457 118.624 119.070 0.017 0.000 1.866 298 H HA -0.153 4.403 4.556 -0.000 0.000 0.324 298 H C -2.179 173.164 175.328 0.025 0.000 0.849 298 H CA 0.044 56.130 56.048 0.064 0.000 1.069 298 H CB -1.145 28.694 29.762 0.129 0.000 1.560 298 H HN 0.350 nan 8.280 nan 0.000 0.300 299 P HA 0.078 nan 4.420 nan 0.000 0.218 299 P C 0.171 177.490 177.300 0.031 0.000 1.793 299 P CA -0.189 62.861 63.100 -0.082 0.000 0.941 299 P CB 0.545 31.932 31.700 -0.521 0.000 1.919 300 E N -0.313 119.996 120.200 0.181 0.000 2.047 300 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 300 E C 1.546 178.234 176.600 0.146 0.000 0.987 300 E CA 1.382 57.904 56.400 0.202 0.000 0.799 300 E CB -0.740 29.077 29.700 0.194 0.000 0.752 300 E HN 0.296 nan 8.360 nan 0.000 0.449 301 Y N 1.554 121.880 120.300 0.043 0.000 2.128 301 Y HA -0.253 4.296 4.550 -0.000 0.000 0.284 301 Y C 1.749 177.633 175.900 -0.027 0.000 1.154 301 Y CA 2.014 60.121 58.100 0.011 0.000 1.149 301 Y CB 0.048 38.525 38.460 0.029 0.000 0.976 301 Y HN 0.003 nan 8.280 nan 0.000 0.505 302 E N -1.288 118.931 120.200 0.032 0.000 2.208 302 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 302 E C 2.074 178.672 176.600 -0.004 0.000 0.988 302 E CA 1.594 57.952 56.400 -0.071 0.000 0.828 302 E CB -0.287 29.511 29.700 0.163 0.000 0.763 302 E HN 0.388 nan 8.360 nan 0.000 0.478 303 T N -0.106 114.489 114.554 0.069 0.000 2.809 303 T HA -0.128 4.222 4.350 -0.000 0.000 0.260 303 T C 1.349 176.082 174.700 0.056 0.000 1.039 303 T CA 0.986 63.161 62.100 0.125 0.000 1.141 303 T CB -0.479 68.497 68.868 0.180 0.000 0.869 303 T HN 0.432 nan 8.240 nan 0.000 0.437 304 W N 1.864 123.061 121.300 -0.172 0.000 2.338 304 W HA -0.063 4.597 4.660 -0.000 0.000 0.304 304 W C 1.833 178.160 176.519 -0.319 0.000 1.212 304 W CA 0.584 57.778 57.345 -0.252 0.000 1.264 304 W CB -0.524 28.703 29.460 -0.388 0.000 1.142 304 W HN 0.219 nan 8.180 nan 0.000 0.512 305 I N 2.219 122.431 120.570 -0.596 0.000 2.335 305 I HA -0.326 3.844 4.170 -0.000 0.000 0.251 305 I C 1.266 176.902 176.117 -0.802 0.000 1.129 305 I CA 2.173 62.850 61.300 -1.038 0.000 1.402 305 I CB -0.355 37.029 38.000 -1.026 0.000 1.069 305 I HN 0.232 nan 8.210 nan 0.000 0.424 306 N N -0.177 118.219 118.700 -0.507 0.000 2.282 306 N HA 0.179 4.919 4.740 -0.000 0.000 0.240 306 N C 0.153 175.502 175.510 -0.268 0.000 1.182 306 N CA -0.015 52.831 53.050 -0.339 0.000 0.874 306 N CB -0.199 38.166 38.487 -0.204 0.000 1.126 306 N HN 0.159 nan 8.380 nan 0.000 0.516 307 G N -0.343 108.268 108.800 -0.315 0.000 2.547 307 G HA2 0.288 4.248 3.960 -0.000 0.000 0.291 307 G HA3 0.288 4.248 3.960 -0.000 0.000 0.291 307 G C 1.004 175.750 174.900 -0.256 0.000 1.211 307 G CA 0.060 45.027 45.100 -0.221 0.000 0.950 307 G HN 0.165 nan 8.290 nan 0.000 0.504 308 T N -2.121 112.305 114.554 -0.214 0.000 2.803 308 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 308 T C 1.854 176.356 174.700 -0.330 0.000 1.052 308 T CA 2.248 64.189 62.100 -0.264 0.000 1.136 308 T CB -0.458 68.246 68.868 -0.274 0.000 0.864 308 T HN 0.551 nan 8.240 nan 0.000 0.467 309 H N 0.561 119.519 119.070 -0.186 0.000 2.317 309 H HA 0.309 4.865 4.556 -0.000 0.000 0.304 309 H C 2.716 177.880 175.328 -0.273 0.000 1.067 309 H CA 1.318 57.296 56.048 -0.116 0.000 1.352 309 H CB -0.835 28.944 29.762 0.027 0.000 1.398 309 H HN 0.477 nan 8.280 nan 0.000 0.510 310 G N 0.542 108.999 108.800 -0.572 0.000 2.491 310 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 310 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 310 G C 1.885 176.285 174.900 -0.835 0.000 1.180 310 G CA 1.176 45.440 45.100 -1.394 0.000 0.774 310 G HN 0.521 nan 8.290 nan 0.000 0.562 311 A N 0.653 123.144 122.820 -0.548 0.000 2.067 311 A HA 0.392 4.711 4.320 -0.000 0.000 0.219 311 A C 2.523 179.965 177.584 -0.236 0.000 1.158 311 A CA 1.907 53.730 52.037 -0.358 0.000 0.661 311 A CB -0.384 18.455 19.000 -0.268 0.000 0.801 311 A HN 0.883 nan 8.150 nan 0.000 0.452 312 A N -1.600 121.096 122.820 -0.207 0.000 2.251 312 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 312 A C 1.684 179.230 177.584 -0.064 0.000 1.187 312 A CA 1.031 52.998 52.037 -0.116 0.000 0.823 312 A CB -0.981 17.959 19.000 -0.101 0.000 0.846 312 A HN 1.810 nan 8.150 nan 0.000 0.486 313 G N -1.144 107.603 108.800 -0.089 0.000 2.160 313 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 313 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 313 G C 0.111 175.096 174.900 0.141 0.000 1.008 313 G CA 0.260 45.373 45.100 0.023 0.000 0.724 313 G HN 0.762 nan 8.290 nan 0.000 0.514 314 V N 1.211 121.226 119.914 0.169 0.000 2.408 314 V HA 0.531 4.651 4.120 -0.000 0.000 0.267 314 V C 0.944 177.343 176.094 0.508 0.000 1.047 314 V CA 0.298 62.761 62.300 0.272 0.000 0.937 314 V CB 1.333 33.328 31.823 0.285 0.000 0.999 314 V HN 0.321 nan 8.190 nan 0.000 0.472 315 T N 3.755 118.513 114.554 0.340 0.000 2.943 315 T HA 0.182 4.532 4.350 -0.000 0.000 0.284 315 T C 1.306 175.965 174.700 -0.067 0.000 1.015 315 T CA -0.494 61.722 62.100 0.194 0.000 1.042 315 T CB 1.357 70.284 68.868 0.099 0.000 1.055 315 T HN 0.828 nan 8.240 nan 0.000 0.500 316 C N 1.695 120.733 119.300 -0.436 0.000 2.349 316 C HA -0.194 4.266 4.460 -0.000 0.000 0.274 316 C C 2.997 177.950 174.990 -0.062 0.000 1.178 316 C CA 1.174 60.010 59.018 -0.302 0.000 1.769 316 C CB -1.609 25.872 27.740 -0.433 0.000 2.047 316 C HN 1.026 nan 8.230 nan 0.000 0.448 317 A N 0.912 123.683 122.820 -0.082 0.000 1.997 317 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 317 A C 1.656 179.215 177.584 -0.042 0.000 1.172 317 A CA 2.545 54.557 52.037 -0.042 0.000 0.645 317 A CB -0.701 18.263 19.000 -0.060 0.000 0.813 317 A HN 0.623 nan 8.150 nan 0.000 0.454 318 D N -0.959 119.435 120.400 -0.010 0.000 2.117 318 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 318 D C 1.851 178.138 176.300 -0.022 0.000 0.987 318 D CA 1.645 55.651 54.000 0.010 0.000 0.829 318 D CB -0.351 40.492 40.800 0.072 0.000 0.961 318 D HN 0.526 nan 8.370 nan 0.000 0.460 319 C N -1.037 118.231 119.300 -0.054 0.000 2.558 319 C HA 0.138 4.598 4.460 -0.000 0.000 0.288 319 C C 1.941 176.765 174.990 -0.277 0.000 1.338 319 C CA -0.160 58.756 59.018 -0.171 0.000 1.760 319 C CB -0.540 27.055 27.740 -0.242 0.000 2.159 319 C HN 0.436 nan 8.230 nan 0.000 0.518 320 H N -0.575 118.465 119.070 -0.051 0.000 2.586 320 H HA 0.310 4.866 4.556 -0.000 0.000 0.273 320 H C 0.765 176.079 175.328 -0.024 0.000 0.997 320 H CA 0.689 56.718 56.048 -0.033 0.000 1.177 320 H CB 0.295 30.068 29.762 0.018 0.000 1.471 320 H HN 0.455 nan 8.280 nan 0.000 0.538 321 M N 1.181 120.787 119.600 0.010 0.000 3.637 321 M HA 0.100 4.580 4.480 -0.000 0.000 0.452 321 M C 0.037 176.208 176.300 -0.214 0.000 1.718 321 M CA -0.207 55.036 55.300 -0.095 0.000 0.690 321 M CB 1.155 33.714 32.600 -0.069 0.000 1.448 321 M HN -0.053 nan 8.290 nan 0.000 0.524 322 S N -0.594 115.012 115.700 -0.157 0.000 2.593 322 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 322 S C -0.400 174.106 174.600 -0.156 0.000 1.334 322 S CA -0.236 57.872 58.200 -0.154 0.000 1.015 322 S CB 0.575 63.749 63.200 -0.044 0.000 0.912 322 S HN 0.312 nan 8.310 nan 0.000 0.541 323 Y N 0.766 121.088 120.300 0.037 0.000 2.526 323 Y HA 0.376 4.925 4.550 -0.001 0.000 0.330 323 Y C 1.224 177.153 175.900 0.049 0.000 1.156 323 Y CA 0.355 58.484 58.100 0.049 0.000 1.419 323 Y CB 0.628 39.119 38.460 0.051 0.000 1.250 323 Y HN 0.779 nan 8.280 nan 0.000 0.540 324 T N 5.192 119.875 114.554 0.215 0.000 2.840 324 T HA 0.366 4.715 4.350 -0.000 0.000 0.287 324 T C -0.492 174.291 174.700 0.139 0.000 0.991 324 T CA -0.922 61.265 62.100 0.144 0.000 0.964 324 T CB 0.349 69.284 68.868 0.111 0.000 0.954 324 T HN 0.670 nan 8.240 nan 0.000 0.438 325 R N 3.626 124.191 120.500 0.109 0.000 2.608 325 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 325 R C 1.463 177.808 176.300 0.075 0.000 1.341 325 R CA -0.121 56.032 56.100 0.088 0.000 1.199 325 R CB 0.121 30.462 30.300 0.069 0.000 1.156 325 R HN 0.823 nan 8.270 nan 0.000 0.558 326 S N 1.411 117.158 115.700 0.079 0.000 2.346 326 S HA -0.065 4.405 4.470 -0.000 0.000 0.204 326 S C 1.020 175.652 174.600 0.053 0.000 1.008 326 S CA 0.676 58.917 58.200 0.069 0.000 0.925 326 S CB 0.184 63.429 63.200 0.075 0.000 0.903 326 S HN 0.637 nan 8.310 nan 0.000 0.537 327 D N 0.038 120.469 120.400 0.052 0.000 2.513 327 D HA 0.275 4.914 4.640 -0.000 0.000 0.222 327 D C 0.164 176.487 176.300 0.038 0.000 1.210 327 D CA -0.141 53.883 54.000 0.040 0.000 0.825 327 D CB 0.327 41.148 40.800 0.035 0.000 1.037 327 D HN 0.427 nan 8.370 nan 0.000 0.506 328 D N 0.599 121.025 120.400 0.044 0.000 3.543 328 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 328 D C -0.921 175.403 176.300 0.040 0.000 1.444 328 D CA -0.341 53.683 54.000 0.039 0.000 1.032 328 D CB 1.184 42.011 40.800 0.045 0.000 1.283 328 D HN -0.142 nan 8.370 nan 0.000 0.639 329 K N 0.832 121.256 120.400 0.040 0.000 2.753 329 K HA 0.251 4.571 4.320 -0.000 0.000 0.185 329 K C -0.706 175.921 176.600 0.045 0.000 1.071 329 K CA -0.222 56.089 56.287 0.040 0.000 0.999 329 K CB 0.105 32.623 32.500 0.030 0.000 1.244 329 K HN 0.274 nan 8.250 nan 0.000 0.594 330 K N 1.529 121.965 120.400 0.060 0.000 2.589 330 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 330 K C -0.575 176.082 176.600 0.095 0.000 1.114 330 K CA -0.713 55.617 56.287 0.073 0.000 1.070 330 K CB 0.029 32.577 32.500 0.080 0.000 0.860 330 K HN 0.209 nan 8.250 nan 0.000 0.536 331 K N 2.158 122.614 120.400 0.094 0.000 2.441 331 K HA -0.156 4.163 4.320 -0.000 0.000 0.256 331 K C 0.032 176.770 176.600 0.228 0.000 1.051 331 K CA 0.671 57.047 56.287 0.150 0.000 1.154 331 K CB -0.578 31.995 32.500 0.122 0.000 0.768 331 K HN 0.521 nan 8.250 nan 0.000 0.482 332 I N -1.771 118.967 120.570 0.280 0.000 2.957 332 I HA 0.367 4.537 4.170 -0.000 0.000 0.310 332 I C -0.733 175.563 176.117 0.299 0.000 1.063 332 I CA -1.290 60.197 61.300 0.312 0.000 1.033 332 I CB 2.390 40.525 38.000 0.225 0.000 1.230 332 I HN 0.483 nan 8.210 nan 0.000 0.447 333 S N 2.374 118.185 115.700 0.184 0.000 2.465 333 S HA 0.107 4.577 4.470 -0.000 0.000 0.280 333 S C 0.235 174.828 174.600 -0.012 0.000 1.232 333 S CA -0.321 57.815 58.200 -0.108 0.000 1.066 333 S CB 0.419 63.487 63.200 -0.221 0.000 0.929 333 S HN 0.711 nan 8.310 nan 0.000 0.494 334 S N 2.358 118.023 115.700 -0.058 0.000 2.673 334 S HA -0.075 4.394 4.470 -0.000 0.000 0.308 334 S C 0.160 174.624 174.600 -0.228 0.000 1.246 334 S CA -0.005 58.172 58.200 -0.039 0.000 1.077 334 S CB -0.042 63.146 63.200 -0.020 0.000 0.814 334 S HN 0.711 nan 8.310 nan 0.000 0.503 335 H N 3.537 122.442 119.070 -0.275 0.000 2.503 335 H HA 0.254 4.809 4.556 -0.000 0.000 0.296 335 H C -0.932 173.745 175.328 -1.086 0.000 1.097 335 H CA -0.283 55.322 56.048 -0.739 0.000 1.055 335 H CB 0.082 29.580 29.762 -0.440 0.000 1.580 335 H HN 0.647 nan 8.280 nan 0.000 0.546 336 W N 2.039 122.886 121.300 -0.755 0.000 2.288 336 W HA 0.241 4.901 4.660 -0.000 0.000 0.325 336 W C -1.352 174.903 176.519 -0.440 0.000 1.019 336 W CA -1.811 55.209 57.345 -0.543 0.000 1.403 336 W CB 0.167 29.470 29.460 -0.262 0.000 1.226 336 W HN 0.187 nan 8.180 nan 0.000 0.391 337 W N 6.992 128.355 121.300 0.104 0.000 2.367 337 W HA 0.414 5.074 4.660 -0.000 0.000 0.329 337 W C 0.197 176.598 176.519 -0.197 0.000 1.066 337 W CA -0.461 56.826 57.345 -0.096 0.000 1.435 337 W CB 0.502 29.871 29.460 -0.151 0.000 1.296 337 W HN 0.192 nan 8.180 nan 0.000 0.401 338 T N 0.794 115.299 114.554 -0.083 0.000 2.645 338 T HA 0.238 4.588 4.350 -0.000 0.000 0.300 338 T C -0.461 174.203 174.700 -0.060 0.000 1.210 338 T CA -0.435 61.556 62.100 -0.181 0.000 1.034 338 T CB 1.366 69.905 68.868 -0.549 0.000 1.537 338 T HN 0.125 nan 8.240 nan 0.000 0.492 339 S N 1.415 117.054 115.700 -0.101 0.000 2.531 339 S HA 0.288 4.758 4.470 -0.000 0.000 0.279 339 S C -1.719 172.770 174.600 -0.186 0.000 1.305 339 S CA -0.795 57.367 58.200 -0.062 0.000 1.058 339 S CB 0.683 63.848 63.200 -0.058 0.000 0.899 339 S HN 0.468 nan 8.310 nan 0.000 0.493 340 P HA -0.044 nan 4.420 nan 0.000 0.225 340 P C 1.144 178.323 177.300 -0.201 0.000 1.148 340 P CA 0.952 63.899 63.100 -0.255 0.000 0.779 340 P CB 0.062 31.578 31.700 -0.307 0.000 0.780 341 M N -1.411 118.086 119.600 -0.173 0.000 2.619 341 M HA 0.003 4.483 4.480 -0.000 0.000 0.251 341 M C 1.494 177.730 176.300 -0.106 0.000 1.106 341 M CA 1.041 56.260 55.300 -0.136 0.000 1.086 341 M CB -0.741 31.787 32.600 -0.120 0.000 1.465 341 M HN 0.045 nan 8.290 nan 0.000 0.506 342 K N 0.253 120.574 120.400 -0.132 0.000 2.155 342 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 342 K C 0.489 177.044 176.600 -0.074 0.000 1.052 342 K CA 0.448 56.672 56.287 -0.105 0.000 0.948 342 K CB 0.006 32.406 32.500 -0.167 0.000 0.728 342 K HN 0.166 nan 8.250 nan 0.000 0.448 343 D N 1.297 121.638 120.400 -0.099 0.000 2.346 343 D HA 0.007 4.647 4.640 -0.000 0.000 0.260 343 D C -1.674 174.608 176.300 -0.030 0.000 1.252 343 D CA -2.107 51.863 54.000 -0.051 0.000 0.895 343 D CB 1.315 42.077 40.800 -0.063 0.000 1.097 343 D HN -0.039 nan 8.370 nan 0.000 0.489 344 P HA -0.086 nan 4.420 nan 0.000 0.223 344 P C 0.550 177.851 177.300 0.002 0.000 1.151 344 P CA 0.744 63.843 63.100 -0.002 0.000 0.787 344 P CB 0.540 32.246 31.700 0.010 0.000 0.788 345 E N -0.863 119.340 120.200 0.006 0.000 2.474 345 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 345 E C 0.805 177.412 176.600 0.012 0.000 1.039 345 E CA -0.192 56.216 56.400 0.014 0.000 0.881 345 E CB -0.305 29.408 29.700 0.022 0.000 0.970 345 E HN 0.093 nan 8.360 nan 0.000 0.486 346 M N 0.405 120.001 119.600 -0.006 0.000 2.210 346 M HA -0.291 4.188 4.480 -0.000 0.000 0.198 346 M C 0.884 177.188 176.300 0.007 0.000 0.319 346 M CA 0.540 55.832 55.300 -0.014 0.000 0.399 346 M CB -1.668 30.927 32.600 -0.008 0.000 1.227 346 M HN 0.032 nan 8.290 nan 0.000 0.931 347 R N 0.540 121.044 120.500 0.007 0.000 2.105 347 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 347 R C 2.280 178.595 176.300 0.026 0.000 1.135 347 R CA 2.186 58.300 56.100 0.024 0.000 0.967 347 R CB -0.262 30.055 30.300 0.028 0.000 0.861 347 R HN 0.663 nan 8.270 nan 0.000 0.442 348 A N -0.457 122.363 122.820 -0.001 0.000 1.930 348 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 348 A C 2.264 179.866 177.584 0.030 0.000 1.175 348 A CA 1.537 53.571 52.037 -0.005 0.000 0.627 348 A CB -0.748 18.213 19.000 -0.064 0.000 0.815 348 A HN 0.490 nan 8.150 nan 0.000 0.443 349 C N -0.819 118.510 119.300 0.048 0.000 2.466 349 C HA -0.000 4.460 4.460 -0.000 0.000 0.278 349 C C 2.536 177.639 174.990 0.188 0.000 1.288 349 C CA 0.791 59.898 59.018 0.149 0.000 1.722 349 C CB -1.223 26.596 27.740 0.132 0.000 2.017 349 C HN 0.569 nan 8.230 nan 0.000 0.488 350 R N 0.822 121.395 120.500 0.123 0.000 2.313 350 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 350 R C 2.020 178.363 176.300 0.072 0.000 0.958 350 R CA 0.243 56.412 56.100 0.114 0.000 1.047 350 R CB -0.203 30.149 30.300 0.087 0.000 0.955 350 R HN 0.616 nan 8.270 nan 0.000 0.481 351 Q N -0.036 119.800 119.800 0.060 0.000 2.170 351 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 351 Q C 1.851 177.860 176.000 0.015 0.000 0.976 351 Q CA 1.395 57.225 55.803 0.046 0.000 0.858 351 Q CB -0.006 28.769 28.738 0.062 0.000 0.907 351 Q HN 0.406 nan 8.270 nan 0.000 0.433 352 C N -1.032 118.252 119.300 -0.027 0.000 2.519 352 C HA 0.091 4.550 4.460 -0.000 0.000 0.297 352 C C 1.495 176.386 174.990 -0.165 0.000 1.414 352 C CA -0.377 58.559 59.018 -0.137 0.000 1.893 352 C CB -0.740 26.844 27.740 -0.261 0.000 2.134 352 C HN 0.448 nan 8.230 nan 0.000 0.580 353 H N 2.485 121.597 119.070 0.070 0.000 3.332 353 H HA 0.071 4.627 4.556 -0.001 0.000 0.235 353 H C 1.597 176.948 175.328 0.038 0.000 1.633 353 H CA 0.635 56.719 56.048 0.060 0.000 1.288 353 H CB -0.345 29.473 29.762 0.094 0.000 1.547 353 H HN 0.591 nan 8.280 nan 0.000 0.622 354 S N -0.092 115.660 115.700 0.087 0.000 2.547 354 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 354 S C 1.270 175.896 174.600 0.044 0.000 0.980 354 S CA 0.824 59.059 58.200 0.059 0.000 0.941 354 S CB 0.062 63.282 63.200 0.033 0.000 0.763 354 S HN 0.513 nan 8.310 nan 0.000 0.532 355 D N 0.062 120.488 120.400 0.042 0.000 2.349 355 D HA 0.124 4.764 4.640 -0.000 0.000 0.214 355 D C 0.227 176.507 176.300 -0.033 0.000 1.063 355 D CA -0.034 53.967 54.000 0.002 0.000 0.847 355 D CB 0.060 40.854 40.800 -0.010 0.000 0.933 355 D HN 0.166 nan 8.370 nan 0.000 0.513 356 K N 0.856 121.255 120.400 -0.002 0.000 2.208 356 K HA 0.345 4.665 4.320 -0.000 0.000 0.247 356 K C 0.348 176.964 176.600 0.028 0.000 0.953 356 K CA -0.479 55.778 56.287 -0.049 0.000 0.837 356 K CB 1.764 34.258 32.500 -0.011 0.000 1.131 356 K HN 0.133 nan 8.250 nan 0.000 0.431 357 T N -1.493 113.087 114.554 0.045 0.000 2.904 357 T HA 0.208 4.558 4.350 -0.000 0.000 0.290 357 T C -1.803 172.960 174.700 0.105 0.000 1.018 357 T CA -1.532 60.613 62.100 0.074 0.000 1.075 357 T CB 1.041 69.954 68.868 0.074 0.000 0.986 357 T HN 0.117 nan 8.240 nan 0.000 0.523 358 P HA -0.106 nan 4.420 nan 0.000 0.215 358 P C 1.052 178.376 177.300 0.040 0.000 1.157 358 P CA 1.122 64.249 63.100 0.046 0.000 0.874 358 P CB -0.008 31.708 31.700 0.027 0.000 0.790 359 D N -2.173 118.256 120.400 0.048 0.000 2.144 359 D HA -0.193 4.446 4.640 -0.000 0.000 0.199 359 D C 1.874 178.197 176.300 0.038 0.000 0.984 359 D CA 1.070 55.091 54.000 0.035 0.000 0.834 359 D CB -1.003 39.821 40.800 0.041 0.000 0.955 359 D HN 0.243 nan 8.370 nan 0.000 0.465 360 Y N 1.068 121.358 120.300 -0.017 0.000 2.145 360 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 360 Y C 2.116 177.993 175.900 -0.038 0.000 1.145 360 Y CA 1.344 59.430 58.100 -0.024 0.000 1.148 360 Y CB -0.317 38.128 38.460 -0.025 0.000 0.981 360 Y HN -0.087 nan 8.280 nan 0.000 0.507 361 L N 0.143 121.409 121.223 0.071 0.000 2.083 361 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 361 L C 2.377 179.165 176.870 -0.137 0.000 1.083 361 L CA 1.670 56.492 54.840 -0.030 0.000 0.752 361 L CB -0.441 41.631 42.059 0.021 0.000 0.899 361 L HN 0.130 nan 8.230 nan 0.000 0.433 362 K N -0.375 119.962 120.400 -0.106 0.000 2.148 362 K HA -0.136 4.183 4.320 -0.000 0.000 0.204 362 K C 2.344 178.879 176.600 -0.109 0.000 1.050 362 K CA 1.561 57.781 56.287 -0.111 0.000 0.942 362 K CB -0.151 32.308 32.500 -0.069 0.000 0.724 362 K HN 0.361 nan 8.250 nan 0.000 0.446 363 S N 0.573 116.189 115.700 -0.139 0.000 2.406 363 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 363 S C 1.886 176.422 174.600 -0.106 0.000 1.020 363 S CA 0.393 58.526 58.200 -0.112 0.000 0.965 363 S CB -0.005 63.111 63.200 -0.140 0.000 0.798 363 S HN 0.113 nan 8.310 nan 0.000 0.488 364 R N 1.167 121.525 120.500 -0.237 0.000 2.115 364 R HA 0.197 4.537 4.340 -0.000 0.000 0.226 364 R C 2.338 178.674 176.300 0.059 0.000 1.100 364 R CA 0.952 56.964 56.100 -0.147 0.000 0.980 364 R CB -1.639 28.507 30.300 -0.258 0.000 0.875 364 R HN 0.457 nan 8.270 nan 0.000 0.445 365 V N 1.527 121.422 119.914 -0.030 0.000 2.343 365 V HA -0.179 3.940 4.120 -0.000 0.000 0.247 365 V C 2.392 178.509 176.094 0.039 0.000 1.051 365 V CA 1.485 63.747 62.300 -0.063 0.000 1.036 365 V CB -0.445 31.162 31.823 -0.360 0.000 0.654 365 V HN 0.175 nan 8.190 nan 0.000 0.451 366 L N -1.550 119.696 121.223 0.039 0.000 2.217 366 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 366 L C 2.317 179.242 176.870 0.092 0.000 1.107 366 L CA 1.226 56.110 54.840 0.073 0.000 0.783 366 L CB -0.548 41.557 42.059 0.076 0.000 0.919 366 L HN 0.311 nan 8.230 nan 0.000 0.442 367 F N 1.032 120.973 119.950 -0.014 0.000 2.095 367 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 367 F C 2.439 178.243 175.800 0.006 0.000 1.104 367 F CA 2.164 60.160 58.000 -0.007 0.000 1.232 367 F CB -0.136 38.849 39.000 -0.024 0.000 0.987 367 F HN -0.061 nan 8.300 nan 0.000 0.475 368 T N -0.344 114.326 114.554 0.192 0.000 2.770 368 T HA -0.158 4.192 4.350 -0.000 0.000 0.258 368 T C 1.872 176.560 174.700 -0.020 0.000 1.039 368 T CA 1.399 63.561 62.100 0.103 0.000 1.143 368 T CB -0.262 68.728 68.868 0.204 0.000 0.866 368 T HN 0.321 nan 8.240 nan 0.000 0.428 369 Q N 0.621 120.390 119.800 -0.052 0.000 2.084 369 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 369 Q C 2.345 178.088 176.000 -0.429 0.000 0.978 369 Q CA 1.469 57.117 55.803 -0.258 0.000 0.844 369 Q CB -0.156 28.384 28.738 -0.330 0.000 0.898 369 Q HN 0.387 nan 8.270 nan 0.000 0.426 370 K N 1.013 121.259 120.400 -0.257 0.000 2.026 370 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 370 K C 1.977 178.538 176.600 -0.066 0.000 1.048 370 K CA 1.291 57.513 56.287 -0.108 0.000 0.929 370 K CB 0.011 32.528 32.500 0.028 0.000 0.713 370 K HN -0.005 nan 8.250 nan 0.000 0.439 371 R N -0.223 120.208 120.500 -0.115 0.000 2.096 371 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 371 R C 2.282 178.547 176.300 -0.057 0.000 1.127 371 R CA 1.915 57.954 56.100 -0.101 0.000 0.968 371 R CB -0.437 29.763 30.300 -0.166 0.000 0.861 371 R HN 0.321 nan 8.270 nan 0.000 0.440 372 T N 0.703 115.223 114.554 -0.058 0.000 2.737 372 T HA -0.145 4.204 4.350 -0.000 0.000 0.265 372 T C 1.389 176.090 174.700 0.002 0.000 1.038 372 T CA 1.183 63.271 62.100 -0.021 0.000 1.144 372 T CB -0.336 68.525 68.868 -0.012 0.000 0.866 372 T HN 0.131 nan 8.240 nan 0.000 0.434 373 F N 2.228 122.078 119.950 -0.167 0.000 2.126 373 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 373 F C 1.894 177.689 175.800 -0.009 0.000 1.096 373 F CA 1.292 59.236 58.000 -0.093 0.000 1.255 373 F CB -0.343 38.564 39.000 -0.155 0.000 0.997 373 F HN 0.068 nan 8.300 nan 0.000 0.479 374 D N 0.035 120.468 120.400 0.055 0.000 2.117 374 D HA -0.173 4.466 4.640 -0.000 0.000 0.198 374 D C 2.436 178.691 176.300 -0.074 0.000 0.982 374 D CA 1.112 55.116 54.000 0.007 0.000 0.828 374 D CB -0.539 40.286 40.800 0.041 0.000 0.967 374 D HN 0.307 nan 8.370 nan 0.000 0.464 375 L N 0.248 121.432 121.223 -0.066 0.000 2.156 375 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 375 L C 2.128 178.943 176.870 -0.091 0.000 1.095 375 L CA 0.508 55.309 54.840 -0.065 0.000 0.770 375 L CB -0.030 42.006 42.059 -0.039 0.000 0.914 375 L HN 0.071 nan 8.230 nan 0.000 0.439 376 L N -0.099 121.045 121.223 -0.133 0.000 2.046 376 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 376 L C 2.226 178.934 176.870 -0.270 0.000 1.077 376 L CA 1.811 56.552 54.840 -0.165 0.000 0.747 376 L CB -0.397 41.549 42.059 -0.188 0.000 0.896 376 L HN 0.162 nan 8.230 nan 0.000 0.432 377 L N -0.677 120.344 121.223 -0.336 0.000 2.141 377 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 377 L C 2.657 179.420 176.870 -0.179 0.000 1.094 377 L CA 1.028 55.696 54.840 -0.287 0.000 0.763 377 L CB -0.952 40.947 42.059 -0.266 0.000 0.908 377 L HN 0.408 nan 8.230 nan 0.000 0.437 378 A N 0.117 122.855 122.820 -0.137 0.000 1.898 378 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 378 A C 2.553 180.073 177.584 -0.107 0.000 1.181 378 A CA 1.472 53.452 52.037 -0.095 0.000 0.620 378 A CB -0.545 18.414 19.000 -0.068 0.000 0.819 378 A HN 0.372 nan 8.150 nan 0.000 0.442 379 A N -0.551 122.200 122.820 -0.114 0.000 1.902 379 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 379 A C 2.100 179.539 177.584 -0.241 0.000 1.181 379 A CA 1.727 53.711 52.037 -0.089 0.000 0.623 379 A CB -0.574 18.438 19.000 0.020 0.000 0.818 379 A HN 0.640 nan 8.150 nan 0.000 0.443 380 Q N -0.677 118.849 119.800 -0.457 0.000 2.170 380 Q HA -0.172 4.167 4.340 -0.000 0.000 0.203 380 Q C 1.976 177.750 176.000 -0.378 0.000 0.976 380 Q CA 1.529 56.914 55.803 -0.696 0.000 0.858 380 Q CB -0.123 28.159 28.738 -0.761 0.000 0.907 380 Q HN 0.765 nan 8.270 nan 0.000 0.433 381 E N -0.194 119.877 120.200 -0.215 0.000 2.072 381 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 381 E C 2.019 178.517 176.600 -0.171 0.000 0.985 381 E CA 1.052 57.349 56.400 -0.172 0.000 0.801 381 E CB 0.025 29.706 29.700 -0.031 0.000 0.750 381 E HN 0.135 nan 8.360 nan 0.000 0.452 382 V N 0.260 120.107 119.914 -0.113 0.000 2.667 382 V HA -0.184 3.935 4.120 -0.000 0.000 0.252 382 V C 2.202 178.260 176.094 -0.060 0.000 1.065 382 V CA 1.780 64.037 62.300 -0.073 0.000 1.083 382 V CB 0.092 31.886 31.823 -0.049 0.000 0.692 382 V HN 0.165 nan 8.190 nan 0.000 0.468 383 S N -0.746 114.924 115.700 -0.050 0.000 2.345 383 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 383 S C 1.938 176.549 174.600 0.018 0.000 1.031 383 S CA 1.818 60.036 58.200 0.031 0.000 0.996 383 S CB -0.163 63.194 63.200 0.261 0.000 0.882 383 S HN 0.456 nan 8.310 nan 0.000 0.445 384 V N 1.878 121.742 119.914 -0.083 0.000 2.324 384 V HA -0.206 3.913 4.120 -0.000 0.000 0.250 384 V C 2.461 178.568 176.094 0.022 0.000 1.060 384 V CA 2.222 64.465 62.300 -0.095 0.000 1.042 384 V CB -0.535 30.845 31.823 -0.739 0.000 0.650 384 V HN 0.485 nan 8.190 nan 0.000 0.450 385 K N -0.523 119.842 120.400 -0.058 0.000 2.217 385 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 385 K C 2.136 178.744 176.600 0.013 0.000 1.051 385 K CA 1.121 57.403 56.287 -0.009 0.000 0.952 385 K CB -0.176 32.302 32.500 -0.037 0.000 0.736 385 K HN 0.458 nan 8.250 nan 0.000 0.453 386 A N 0.882 123.683 122.820 -0.032 0.000 1.873 386 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 386 A C 1.831 179.359 177.584 -0.094 0.000 1.186 386 A CA 1.281 53.265 52.037 -0.089 0.000 0.616 386 A CB -0.796 18.110 19.000 -0.157 0.000 0.823 386 A HN 0.348 nan 8.150 nan 0.000 0.442 387 H N -0.736 118.318 119.070 -0.027 0.000 2.352 387 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 387 H C 2.131 177.442 175.328 -0.029 0.000 1.097 387 H CA 2.000 57.982 56.048 -0.110 0.000 1.311 387 H CB -0.139 29.515 29.762 -0.180 0.000 1.377 387 H HN 0.703 nan 8.280 nan 0.000 0.504 388 E N 0.807 121.190 120.200 0.306 0.000 2.107 388 E HA -0.040 4.309 4.350 -0.000 0.000 0.191 388 E C 2.330 179.016 176.600 0.143 0.000 0.982 388 E CA 1.075 57.669 56.400 0.323 0.000 0.809 388 E CB -0.121 29.807 29.700 0.380 0.000 0.756 388 E HN 0.344 nan 8.360 nan 0.000 0.459 389 A N 0.109 122.972 122.820 0.072 0.000 1.930 389 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 389 A C 2.421 179.999 177.584 -0.009 0.000 1.175 389 A CA 1.497 53.544 52.037 0.016 0.000 0.627 389 A CB -0.634 18.357 19.000 -0.016 0.000 0.815 389 A HN 0.206 nan 8.150 nan 0.000 0.443 390 V N 0.084 119.983 119.914 -0.025 0.000 2.358 390 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 390 V C 2.613 178.691 176.094 -0.027 0.000 1.047 390 V CA 2.117 64.389 62.300 -0.046 0.000 1.035 390 V CB -0.830 30.947 31.823 -0.077 0.000 0.658 390 V HN 0.661 nan 8.190 nan 0.000 0.452 391 R N -0.052 120.428 120.500 -0.034 0.000 2.083 391 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 391 R C 2.311 178.643 176.300 0.054 0.000 1.137 391 R CA 1.843 57.915 56.100 -0.046 0.000 0.951 391 R CB -0.354 29.884 30.300 -0.102 0.000 0.851 391 R HN 0.441 nan 8.270 nan 0.000 0.434 392 L N 0.170 121.442 121.223 0.081 0.000 2.046 392 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 392 L C 2.741 179.683 176.870 0.121 0.000 1.077 392 L CA 1.435 56.341 54.840 0.110 0.000 0.747 392 L CB -0.462 41.645 42.059 0.082 0.000 0.896 392 L HN 0.331 nan 8.230 nan 0.000 0.432 393 A N -0.005 122.858 122.820 0.070 0.000 1.873 393 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 393 A C 2.047 179.787 177.584 0.261 0.000 1.186 393 A CA 1.960 54.070 52.037 0.122 0.000 0.616 393 A CB -0.772 18.251 19.000 0.037 0.000 0.823 393 A HN 0.464 nan 8.150 nan 0.000 0.442 394 N N 0.233 119.033 118.700 0.167 0.000 2.091 394 N HA -0.199 4.540 4.740 -0.000 0.000 0.193 394 N C 1.260 176.886 175.510 0.192 0.000 1.021 394 N CA 2.105 55.261 53.050 0.176 0.000 0.862 394 N CB -0.249 38.281 38.487 0.072 0.000 1.018 394 N HN 0.658 nan 8.380 nan 0.000 0.429 395 E N -1.721 118.587 120.200 0.180 0.000 2.465 395 E HA -0.018 4.331 4.350 -0.000 0.000 0.195 395 E C -0.714 175.986 176.600 0.167 0.000 1.028 395 E CA -0.380 56.116 56.400 0.160 0.000 0.899 395 E CB 0.145 29.941 29.700 0.161 0.000 1.032 395 E HN 0.380 nan 8.360 nan 0.000 0.468 396 Y N 1.283 121.614 120.300 0.052 0.000 2.359 396 Y HA 0.009 4.559 4.550 -0.000 0.000 0.330 396 Y C 1.061 176.945 175.900 -0.026 0.000 1.143 396 Y CA 0.194 58.306 58.100 0.020 0.000 1.318 396 Y CB 0.943 39.421 38.460 0.030 0.000 1.234 396 Y HN -0.173 nan 8.280 nan 0.000 0.522 397 Q N 3.339 122.771 119.800 -0.612 0.000 2.319 397 Q HA 0.295 4.634 4.340 -0.000 0.000 0.209 397 Q C 0.582 176.215 176.000 -0.613 0.000 0.884 397 Q CA 0.422 55.946 55.803 -0.465 0.000 0.938 397 Q CB 0.528 29.110 28.738 -0.260 0.000 1.098 397 Q HN 0.914 nan 8.270 nan 0.000 0.517 398 G N -0.492 107.569 108.800 -1.232 0.000 2.543 398 G HA2 0.539 4.499 3.960 -0.000 0.000 0.290 398 G HA3 0.539 4.499 3.960 -0.000 0.000 0.290 398 G C -0.717 174.011 174.900 -0.286 0.000 1.310 398 G CA -0.239 44.451 45.100 -0.684 0.000 1.025 398 G HN 0.272 nan 8.290 nan 0.000 0.502 399 A N -0.243 122.550 122.820 -0.044 0.000 2.520 399 A HA 0.421 4.740 4.320 -0.000 0.000 0.245 399 A C 0.541 178.192 177.584 0.113 0.000 1.072 399 A CA 0.335 52.383 52.037 0.019 0.000 0.761 399 A CB 0.022 19.044 19.000 0.035 0.000 1.004 399 A HN 0.541 nan 8.150 nan 0.000 0.499 400 K N 1.420 121.835 120.400 0.024 0.000 2.123 400 K HA 0.616 4.936 4.320 -0.000 0.000 0.248 400 K C 0.351 176.987 176.600 0.060 0.000 0.969 400 K CA -0.415 55.889 56.287 0.029 0.000 0.882 400 K CB 1.765 34.118 32.500 -0.244 0.000 1.080 400 K HN 0.829 nan 8.250 nan 0.000 0.441 401 A N 0.904 123.791 122.820 0.111 0.000 2.448 401 A HA 0.279 4.598 4.320 -0.000 0.000 0.239 401 A C 1.180 178.825 177.584 0.101 0.000 1.080 401 A CA 0.641 52.734 52.037 0.093 0.000 0.779 401 A CB 0.181 19.226 19.000 0.076 0.000 1.026 401 A HN 0.896 nan 8.150 nan 0.000 0.499 402 A N 1.595 124.456 122.820 0.068 0.000 1.883 402 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 402 A C 1.825 179.454 177.584 0.074 0.000 1.186 402 A CA 1.931 54.003 52.037 0.059 0.000 0.624 402 A CB -1.003 18.020 19.000 0.038 0.000 0.822 402 A HN 1.628 nan 8.150 nan 0.000 0.444 403 G N -2.237 106.600 108.800 0.063 0.000 3.562 403 G HA2 0.232 4.191 3.960 -0.000 0.000 0.279 403 G HA3 0.232 4.191 3.960 -0.000 0.000 0.279 403 G C 0.728 175.662 174.900 0.056 0.000 1.314 403 G CA 0.341 45.468 45.100 0.045 0.000 1.189 403 G HN 0.551 nan 8.290 nan 0.000 0.562 404 Y N 0.473 120.765 120.300 -0.014 0.000 2.165 404 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 404 Y C 2.136 178.027 175.900 -0.015 0.000 1.155 404 Y CA 2.219 60.311 58.100 -0.014 0.000 1.164 404 Y CB 0.091 38.554 38.460 0.005 0.000 0.978 404 Y HN 0.370 nan 8.280 nan 0.000 0.513 405 D N -0.249 120.158 120.400 0.011 0.000 2.097 405 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 405 D C 1.733 177.946 176.300 -0.145 0.000 0.989 405 D CA 1.840 55.797 54.000 -0.072 0.000 0.827 405 D CB -0.214 40.618 40.800 0.053 0.000 0.966 405 D HN 0.375 nan 8.370 nan 0.000 0.456 406 D N -0.464 119.877 120.400 -0.099 0.000 2.117 406 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 406 D C 2.241 178.455 176.300 -0.143 0.000 0.982 406 D CA 0.446 54.380 54.000 -0.110 0.000 0.828 406 D CB -0.221 40.534 40.800 -0.076 0.000 0.967 406 D HN 0.282 nan 8.370 nan 0.000 0.464 407 L N 0.151 121.280 121.223 -0.157 0.000 2.131 407 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 407 L C 2.442 179.184 176.870 -0.213 0.000 1.092 407 L CA 0.681 55.420 54.840 -0.169 0.000 0.759 407 L CB -0.286 41.681 42.059 -0.154 0.000 0.903 407 L HN 0.048 nan 8.230 nan 0.000 0.435 408 M N -0.645 118.768 119.600 -0.312 0.000 2.132 408 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 408 M C 2.368 178.587 176.300 -0.134 0.000 1.065 408 M CA 1.760 56.889 55.300 -0.284 0.000 1.122 408 M CB -0.800 31.535 32.600 -0.440 0.000 1.365 408 M HN 0.206 nan 8.290 nan 0.000 0.411 409 I N 0.038 120.535 120.570 -0.123 0.000 2.179 409 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 409 I C 2.532 178.572 176.117 -0.129 0.000 1.088 409 I CA 1.357 62.596 61.300 -0.101 0.000 1.357 409 I CB -0.476 37.403 38.000 -0.201 0.000 1.051 409 I HN 0.375 nan 8.210 nan 0.000 0.409 410 Q N 0.486 120.198 119.800 -0.147 0.000 2.096 410 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 410 Q C 2.434 178.380 176.000 -0.090 0.000 0.982 410 Q CA 1.980 57.706 55.803 -0.128 0.000 0.850 410 Q CB -0.316 28.351 28.738 -0.118 0.000 0.901 410 Q HN 0.613 nan 8.270 nan 0.000 0.422 411 A N 0.963 123.729 122.820 -0.089 0.000 1.898 411 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 411 A C 1.968 179.519 177.584 -0.054 0.000 1.181 411 A CA 1.215 53.203 52.037 -0.082 0.000 0.620 411 A CB -0.312 18.624 19.000 -0.106 0.000 0.819 411 A HN 0.205 nan 8.150 nan 0.000 0.442 412 R N -0.814 119.689 120.500 0.004 0.000 2.075 412 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 412 R C 2.201 178.577 176.300 0.127 0.000 1.126 412 R CA 1.349 57.482 56.100 0.055 0.000 0.963 412 R CB -0.256 30.127 30.300 0.138 0.000 0.858 412 R HN 0.592 nan 8.270 nan 0.000 0.435 413 E N 0.773 121.107 120.200 0.223 0.000 2.130 413 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 413 E C 1.774 178.369 176.600 -0.010 0.000 0.998 413 E CA 1.469 57.972 56.400 0.172 0.000 0.806 413 E CB 0.025 29.717 29.700 -0.013 0.000 0.738 413 E HN 0.073 nan 8.360 nan 0.000 0.459 414 M N -0.411 119.148 119.600 -0.070 0.000 2.156 414 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 414 M C 2.241 178.477 176.300 -0.106 0.000 1.067 414 M CA 0.760 55.988 55.300 -0.120 0.000 1.131 414 M CB -0.791 31.762 32.600 -0.078 0.000 1.368 414 M HN 0.092 nan 8.290 nan 0.000 0.416 415 V N 0.288 120.130 119.914 -0.120 0.000 2.233 415 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 415 V C 2.574 178.576 176.094 -0.152 0.000 1.050 415 V CA 2.268 64.448 62.300 -0.201 0.000 1.010 415 V CB -0.873 30.763 31.823 -0.312 0.000 0.637 415 V HN 0.464 nan 8.190 nan 0.000 0.444 416 R N 0.197 120.632 120.500 -0.107 0.000 2.115 416 R HA -0.281 4.059 4.340 -0.000 0.000 0.239 416 R C 2.472 178.785 176.300 0.022 0.000 1.133 416 R CA 2.552 58.620 56.100 -0.053 0.000 0.935 416 R CB -0.374 29.928 30.300 0.004 0.000 0.853 416 R HN 0.463 nan 8.270 nan 0.000 0.433 417 K N -0.929 119.423 120.400 -0.080 0.000 2.057 417 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 417 K C 2.003 178.504 176.600 -0.164 0.000 1.050 417 K CA 1.471 57.522 56.287 -0.392 0.000 0.935 417 K CB -0.287 31.631 32.500 -0.970 0.000 0.715 417 K HN 0.418 nan 8.250 nan 0.000 0.439 418 G N 0.755 109.533 108.800 -0.036 0.000 2.422 418 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.218 418 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.218 418 G C 1.362 176.337 174.900 0.126 0.000 1.146 418 G CA 0.811 46.010 45.100 0.165 0.000 0.769 418 G HN 0.419 nan 8.290 nan 0.000 0.547 419 Q N -0.765 119.022 119.800 -0.022 0.000 2.083 419 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 419 Q C 2.118 177.764 176.000 -0.591 0.000 0.969 419 Q CA 1.051 56.618 55.803 -0.392 0.000 0.838 419 Q CB -0.353 28.316 28.738 -0.116 0.000 0.900 419 Q HN 0.447 nan 8.270 nan 0.000 0.436 420 F N -0.219 119.603 119.950 -0.213 0.000 2.171 420 F HA -0.205 4.322 4.527 -0.001 0.000 0.300 420 F C 1.284 177.120 175.800 0.061 0.000 1.090 420 F CA 1.177 59.144 58.000 -0.055 0.000 1.293 420 F CB -0.075 39.033 39.000 0.180 0.000 1.013 420 F HN 0.113 nan 8.300 nan 0.000 0.486 421 F N 0.897 120.784 119.950 -0.105 0.000 2.075 421 F HA -0.225 4.301 4.527 -0.000 0.000 0.297 421 F C 2.479 178.272 175.800 -0.011 0.000 1.113 421 F CA 1.704 59.667 58.000 -0.061 0.000 1.218 421 F CB -1.536 37.529 39.000 0.108 0.000 0.984 421 F HN 0.309 nan 8.300 nan 0.000 0.472 422 W N 0.272 121.706 121.300 0.223 0.000 2.388 422 W HA -0.177 4.483 4.660 -0.001 0.000 0.294 422 W C 1.514 178.097 176.519 0.108 0.000 1.212 422 W CA 1.098 58.521 57.345 0.130 0.000 1.271 422 W CB -1.045 28.470 29.460 0.091 0.000 1.126 422 W HN 0.048 nan 8.180 nan 0.000 0.535 423 D N 0.569 120.738 120.400 -0.384 0.000 2.178 423 D HA -0.226 4.414 4.640 -0.000 0.000 0.202 423 D C 1.910 178.143 176.300 -0.111 0.000 0.974 423 D CA 1.173 54.965 54.000 -0.347 0.000 0.841 423 D CB -0.805 39.579 40.800 -0.692 0.000 0.953 423 D HN 0.247 nan 8.370 nan 0.000 0.478 424 Y N 0.289 120.358 120.300 -0.385 0.000 2.165 424 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 424 Y C 2.142 177.987 175.900 -0.093 0.000 1.155 424 Y CA 1.542 59.431 58.100 -0.353 0.000 1.164 424 Y CB -0.033 38.103 38.460 -0.540 0.000 0.978 424 Y HN -0.126 nan 8.280 nan 0.000 0.513 425 V N -1.283 118.767 119.914 0.226 0.000 2.346 425 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 425 V C 2.506 178.731 176.094 0.218 0.000 1.037 425 V CA 1.681 64.112 62.300 0.219 0.000 1.029 425 V CB -0.932 31.025 31.823 0.224 0.000 0.663 425 V HN 0.464 nan 8.190 nan 0.000 0.454 426 S N 0.745 116.634 115.700 0.314 0.000 2.365 426 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 426 S C 2.076 176.887 174.600 0.352 0.000 1.039 426 S CA 1.991 60.418 58.200 0.379 0.000 1.033 426 S CB -0.425 63.129 63.200 0.590 0.000 0.887 426 S HN 0.613 nan 8.310 nan 0.000 0.447 427 A N 0.767 123.743 122.820 0.260 0.000 2.067 427 A HA 0.079 4.398 4.320 -0.000 0.000 0.219 427 A C 1.243 178.944 177.584 0.196 0.000 1.158 427 A CA 0.679 52.837 52.037 0.201 0.000 0.661 427 A CB -0.345 18.647 19.000 -0.013 0.000 0.801 427 A HN 0.615 nan 8.150 nan 0.000 0.452 428 E N 0.351 120.632 120.200 0.135 0.000 2.331 428 E HA 0.110 4.459 4.350 -0.000 0.000 0.272 428 E C -0.238 176.469 176.600 0.178 0.000 1.036 428 E CA -0.353 56.130 56.400 0.138 0.000 0.864 428 E CB 0.378 30.116 29.700 0.063 0.000 1.035 428 E HN 0.359 nan 8.360 nan 0.000 0.408 429 N N 1.157 119.970 118.700 0.188 0.000 2.353 429 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 429 N C 1.109 176.661 175.510 0.070 0.000 1.098 429 N CA 0.341 53.488 53.050 0.162 0.000 0.872 429 N CB 0.358 38.956 38.487 0.186 0.000 0.970 429 N HN 0.356 nan 8.380 nan 0.000 0.467 430 S N -0.321 115.345 115.700 -0.058 0.000 2.575 430 S HA 0.050 4.520 4.470 -0.000 0.000 0.215 430 S C 0.898 175.472 174.600 -0.043 0.000 0.966 430 S CA -0.211 57.873 58.200 -0.194 0.000 0.911 430 S CB -0.103 62.611 63.200 -0.810 0.000 0.780 430 S HN -0.021 nan 8.310 nan 0.000 0.514 431 V N 0.776 120.703 119.914 0.022 0.000 5.487 431 V HA -0.185 3.935 4.120 -0.000 0.000 0.302 431 V C 1.565 177.665 176.094 0.011 0.000 0.511 431 V CA 0.706 63.020 62.300 0.024 0.000 0.684 431 V CB -2.835 28.938 31.823 -0.084 0.000 0.458 431 V HN 1.212 nan 8.190 nan 0.000 1.195 432 G N -1.021 107.806 108.800 0.044 0.000 2.258 432 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.233 432 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.233 432 G C 0.369 175.317 174.900 0.080 0.000 1.006 432 G CA 0.511 45.647 45.100 0.059 0.000 0.620 432 G HN 1.160 nan 8.290 nan 0.000 0.511 433 F N 1.669 121.588 119.950 -0.052 0.000 2.102 433 F HA 0.019 4.545 4.527 -0.000 0.000 0.298 433 F C 2.488 178.347 175.800 0.099 0.000 1.105 433 F CA 2.659 60.655 58.000 -0.006 0.000 1.239 433 F CB -0.455 38.519 39.000 -0.045 0.000 0.991 433 F HN 0.435 nan 8.300 nan 0.000 0.474 434 H N -1.643 117.441 119.070 0.023 0.000 2.387 434 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 434 H C 0.480 175.751 175.328 -0.095 0.000 1.099 434 H CA 1.134 57.167 56.048 -0.025 0.000 1.315 434 H CB -0.092 29.760 29.762 0.150 0.000 1.380 434 H HN 0.055 nan 8.280 nan 0.000 0.513 435 N N -0.756 117.977 118.700 0.055 0.000 2.725 435 N HA 0.088 4.828 4.740 -0.000 0.000 0.248 435 N C -2.358 173.153 175.510 0.001 0.000 1.402 435 N CA -1.623 51.427 53.050 0.000 0.000 0.766 435 N CB 0.937 39.443 38.487 0.031 0.000 1.223 435 N HN -0.054 nan 8.380 nan 0.000 0.515 436 P HA -0.103 nan 4.420 nan 0.000 0.214 436 P C 1.008 178.320 177.300 0.019 0.000 1.163 436 P CA 1.474 64.582 63.100 0.014 0.000 0.889 436 P CB 0.414 32.130 31.700 0.027 0.000 0.790 437 A N -0.692 122.130 122.820 0.004 0.000 1.929 437 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 437 A C 2.258 179.845 177.584 0.005 0.000 1.176 437 A CA 1.293 53.333 52.037 0.005 0.000 0.628 437 A CB -1.020 17.977 19.000 -0.006 0.000 0.816 437 A HN 0.050 nan 8.150 nan 0.000 0.444 438 K N -0.131 120.270 120.400 0.002 0.000 2.026 438 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 438 K C 2.260 178.874 176.600 0.023 0.000 1.048 438 K CA 1.204 57.493 56.287 0.003 0.000 0.929 438 K CB -0.326 32.179 32.500 0.009 0.000 0.713 438 K HN 0.389 nan 8.250 nan 0.000 0.439 439 A N 1.586 124.438 122.820 0.053 0.000 1.851 439 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 439 A C 2.208 179.825 177.584 0.055 0.000 1.195 439 A CA 1.571 53.653 52.037 0.075 0.000 0.622 439 A CB -0.815 18.232 19.000 0.078 0.000 0.831 439 A HN 0.290 nan 8.150 nan 0.000 0.444 440 L N -0.625 120.618 121.223 0.034 0.000 2.017 440 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 440 L C 2.495 179.375 176.870 0.017 0.000 1.073 440 L CA 1.995 56.847 54.840 0.020 0.000 0.745 440 L CB -0.721 41.343 42.059 0.009 0.000 0.894 440 L HN 0.607 nan 8.230 nan 0.000 0.432 441 D N -0.758 119.652 120.400 0.015 0.000 2.178 441 D HA -0.176 4.463 4.640 -0.000 0.000 0.201 441 D C 1.918 178.242 176.300 0.040 0.000 0.980 441 D CA 1.611 55.619 54.000 0.013 0.000 0.842 441 D CB 0.159 40.965 40.800 0.010 0.000 0.948 441 D HN 0.122 nan 8.370 nan 0.000 0.472 442 T N -0.063 114.522 114.554 0.051 0.000 2.777 442 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 442 T C 1.976 176.782 174.700 0.177 0.000 1.040 442 T CA 0.847 63.014 62.100 0.111 0.000 1.141 442 T CB -0.272 68.568 68.868 -0.046 0.000 0.868 442 T HN 0.157 nan 8.240 nan 0.000 0.444 443 L N 0.723 122.012 121.223 0.110 0.000 2.083 443 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 443 L C 2.996 179.883 176.870 0.029 0.000 1.083 443 L CA 1.176 56.078 54.840 0.102 0.000 0.752 443 L CB -0.598 41.504 42.059 0.071 0.000 0.899 443 L HN 0.241 nan 8.230 nan 0.000 0.433 444 A N -0.640 122.172 122.820 -0.013 0.000 1.930 444 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 444 A C 2.222 179.695 177.584 -0.185 0.000 1.175 444 A CA 1.412 53.403 52.037 -0.076 0.000 0.627 444 A CB -0.368 18.595 19.000 -0.062 0.000 0.815 444 A HN 0.471 nan 8.150 nan 0.000 0.443 445 Q N -0.771 118.895 119.800 -0.223 0.000 2.046 445 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 445 Q C 2.452 177.885 176.000 -0.946 0.000 0.975 445 Q CA 1.447 56.874 55.803 -0.627 0.000 0.836 445 Q CB -0.317 28.138 28.738 -0.472 0.000 0.896 445 Q HN 0.676 nan 8.270 nan 0.000 0.428 446 S N 0.943 116.446 115.700 -0.329 0.000 2.380 446 S HA -0.366 4.104 4.470 -0.000 0.000 0.229 446 S C 2.001 176.529 174.600 -0.120 0.000 1.050 446 S CA 2.124 60.285 58.200 -0.066 0.000 1.100 446 S CB -0.270 63.075 63.200 0.241 0.000 0.984 446 S HN 0.405 nan 8.310 nan 0.000 0.434 447 Q N 0.110 119.845 119.800 -0.107 0.000 2.096 447 Q HA -0.256 4.083 4.340 -0.000 0.000 0.208 447 Q C 2.398 178.307 176.000 -0.150 0.000 0.993 447 Q CA 2.333 58.079 55.803 -0.095 0.000 0.862 447 Q CB -0.250 28.434 28.738 -0.090 0.000 0.915 447 Q HN 0.740 nan 8.270 nan 0.000 0.416 448 Q N -0.909 118.718 119.800 -0.288 0.000 2.135 448 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 448 Q C 1.842 177.743 176.000 -0.165 0.000 0.981 448 Q CA 1.714 57.350 55.803 -0.278 0.000 0.856 448 Q CB -0.133 28.355 28.738 -0.416 0.000 0.902 448 Q HN 0.469 nan 8.270 nan 0.000 0.425 449 F N -0.125 119.731 119.950 -0.156 0.000 2.163 449 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 449 F C 2.570 178.288 175.800 -0.137 0.000 1.094 449 F CA 0.316 58.203 58.000 -0.189 0.000 1.290 449 F CB -0.027 38.792 39.000 -0.301 0.000 1.017 449 F HN -0.023 nan 8.300 nan 0.000 0.483 450 S N -0.126 115.621 115.700 0.078 0.000 2.356 450 S HA -0.274 4.195 4.470 -0.000 0.000 0.223 450 S C 1.853 176.443 174.600 -0.017 0.000 1.032 450 S CA 1.391 59.598 58.200 0.013 0.000 1.005 450 S CB -0.455 62.760 63.200 0.025 0.000 0.867 450 S HN 0.259 nan 8.310 nan 0.000 0.449 451 Q N 1.802 121.590 119.800 -0.021 0.000 2.096 451 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 451 Q C 1.957 177.946 176.000 -0.018 0.000 0.982 451 Q CA 1.708 57.496 55.803 -0.026 0.000 0.850 451 Q CB -0.321 28.396 28.738 -0.035 0.000 0.901 451 Q HN 0.489 nan 8.270 nan 0.000 0.422 452 K N -0.976 119.420 120.400 -0.007 0.000 2.147 452 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 452 K C 1.841 178.424 176.600 -0.028 0.000 1.049 452 K CA 1.011 57.294 56.287 -0.006 0.000 0.936 452 K CB -0.249 32.261 32.500 0.018 0.000 0.722 452 K HN 0.278 nan 8.250 nan 0.000 0.446 453 A N 1.346 124.144 122.820 -0.037 0.000 1.883 453 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 453 A C 2.042 179.586 177.584 -0.066 0.000 1.186 453 A CA 1.636 53.634 52.037 -0.065 0.000 0.624 453 A CB -0.613 18.334 19.000 -0.090 0.000 0.822 453 A HN 0.312 nan 8.150 nan 0.000 0.444 454 I N 0.092 120.631 120.570 -0.052 0.000 2.127 454 I HA -0.292 3.877 4.170 -0.000 0.000 0.241 454 I C 1.967 178.057 176.117 -0.044 0.000 1.075 454 I CA 1.796 63.069 61.300 -0.044 0.000 1.334 454 I CB -0.457 37.527 38.000 -0.027 0.000 1.040 454 I HN 0.259 nan 8.210 nan 0.000 0.405 455 D N 0.540 120.924 120.400 -0.027 0.000 2.117 455 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 455 D C 2.331 178.599 176.300 -0.055 0.000 0.987 455 D CA 1.271 55.267 54.000 -0.008 0.000 0.829 455 D CB -0.275 40.532 40.800 0.012 0.000 0.961 455 D HN 0.300 nan 8.370 nan 0.000 0.460 456 L N 0.513 121.694 121.223 -0.070 0.000 2.056 456 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 456 L C 2.510 179.295 176.870 -0.142 0.000 1.078 456 L CA 1.034 55.815 54.840 -0.099 0.000 0.749 456 L CB -0.372 41.633 42.059 -0.090 0.000 0.901 456 L HN -0.030 nan 8.230 nan 0.000 0.433 457 A N -0.265 122.476 122.820 -0.132 0.000 1.933 457 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 457 A C 2.334 179.798 177.584 -0.201 0.000 1.175 457 A CA 1.580 53.531 52.037 -0.143 0.000 0.628 457 A CB -0.390 18.547 19.000 -0.106 0.000 0.814 457 A HN 0.313 nan 8.150 nan 0.000 0.444 458 M N -1.214 118.242 119.600 -0.239 0.000 2.099 458 M HA -0.154 4.325 4.480 -0.000 0.000 0.262 458 M C 2.227 178.052 176.300 -0.792 0.000 1.067 458 M CA 1.898 56.949 55.300 -0.415 0.000 1.124 458 M CB -0.750 31.692 32.600 -0.263 0.000 1.353 458 M HN 0.664 nan 8.290 nan 0.000 0.410 459 E N 0.773 120.574 120.200 -0.665 0.000 2.070 459 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 459 E C 1.943 178.364 176.600 -0.298 0.000 1.004 459 E CA 1.684 57.765 56.400 -0.532 0.000 0.805 459 E CB -0.025 29.555 29.700 -0.201 0.000 0.744 459 E HN 0.460 nan 8.360 nan 0.000 0.451 460 A N 0.154 122.860 122.820 -0.189 0.000 1.986 460 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 460 A C 2.260 179.894 177.584 0.082 0.000 1.171 460 A CA 2.264 54.294 52.037 -0.013 0.000 0.640 460 A CB -0.776 18.186 19.000 -0.064 0.000 0.811 460 A HN 0.495 nan 8.150 nan 0.000 0.451 461 T N -4.040 110.431 114.554 -0.138 0.000 3.134 461 T HA 0.316 4.666 4.350 -0.000 0.000 0.260 461 T C 0.310 174.897 174.700 -0.188 0.000 1.027 461 T CA 0.432 62.393 62.100 -0.231 0.000 0.913 461 T CB -0.208 68.236 68.868 -0.706 0.000 1.046 461 T HN 0.561 nan 8.240 nan 0.000 0.553 462 Q N 0.260 119.958 119.800 -0.170 0.000 2.457 462 Q HA -0.277 4.062 4.340 -0.000 0.000 0.283 462 Q C -0.578 175.476 176.000 0.089 0.000 1.234 462 Q CA 0.732 56.520 55.803 -0.024 0.000 0.877 462 Q CB -2.612 26.186 28.738 0.099 0.000 1.250 462 Q HN 0.851 nan 8.270 nan 0.000 0.481 463 Y N -4.745 115.519 120.300 -0.059 0.000 4.907 463 Y HA -0.309 4.241 4.550 -0.000 0.000 0.246 463 Y C 1.617 177.468 175.900 -0.082 0.000 0.968 463 Y CA 0.960 59.022 58.100 -0.065 0.000 1.961 463 Y CB -1.999 36.443 38.460 -0.030 0.000 1.487 463 Y HN 0.458 nan 8.280 nan 0.000 0.575 464 G N 0.806 109.554 108.800 -0.086 0.000 2.598 464 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 464 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 464 G C 1.278 176.107 174.900 -0.119 0.000 1.131 464 G CA 0.919 45.993 45.100 -0.043 0.000 0.785 464 G HN 0.749 nan 8.290 nan 0.000 0.539 465 I N -2.032 118.386 120.570 -0.253 0.000 3.793 465 I HA 0.378 4.548 4.170 -0.000 0.000 0.315 465 I C 2.161 178.259 176.117 -0.031 0.000 1.275 465 I CA 0.307 61.522 61.300 -0.142 0.000 1.214 465 I CB 0.096 37.978 38.000 -0.196 0.000 1.018 465 I HN -0.070 nan 8.210 nan 0.000 0.439 466 G N 3.211 112.011 108.800 0.001 0.000 2.459 466 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 466 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 466 G C 1.647 176.569 174.900 0.037 0.000 1.183 466 G CA 1.229 46.353 45.100 0.041 0.000 0.776 466 G HN 0.651 nan 8.290 nan 0.000 0.552 467 K N 0.303 120.729 120.400 0.042 0.000 2.160 467 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 467 K C 1.532 178.154 176.600 0.037 0.000 1.047 467 K CA 1.782 58.093 56.287 0.040 0.000 0.930 467 K CB -0.202 32.326 32.500 0.047 0.000 0.720 467 K HN 0.165 nan 8.250 nan 0.000 0.450 468 D N 0.444 120.869 120.400 0.042 0.000 2.347 468 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 468 D C 1.391 177.714 176.300 0.038 0.000 0.985 468 D CA 0.729 54.756 54.000 0.045 0.000 0.879 468 D CB 0.275 41.112 40.800 0.063 0.000 0.919 468 D HN 0.267 nan 8.370 nan 0.000 0.526 469 L N -0.044 121.197 121.223 0.030 0.000 2.693 469 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 469 L C 2.029 178.909 176.870 0.017 0.000 1.127 469 L CA 0.005 54.859 54.840 0.024 0.000 0.914 469 L CB 0.486 42.557 42.059 0.020 0.000 1.193 469 L HN -0.198 nan 8.230 nan 0.000 0.502 470 S N 0.135 115.846 115.700 0.017 0.000 2.383 470 S HA -0.025 4.444 4.470 -0.000 0.000 0.227 470 S C 1.406 176.010 174.600 0.007 0.000 1.026 470 S CA 1.126 59.333 58.200 0.012 0.000 0.981 470 S CB -0.081 63.127 63.200 0.014 0.000 0.818 470 S HN 0.578 nan 8.310 nan 0.000 0.472 471 G N 0.850 109.653 108.800 0.006 0.000 2.666 471 G HA2 0.205 4.164 3.960 -0.000 0.000 0.207 471 G HA3 0.205 4.164 3.960 -0.000 0.000 0.207 471 G C -0.595 174.305 174.900 0.000 0.000 1.481 471 G CA -0.357 44.743 45.100 0.001 0.000 1.071 471 G HN 0.273 nan 8.290 nan 0.000 0.572 472 D N -0.530 119.869 120.400 -0.001 0.000 2.348 472 D HA 0.080 4.720 4.640 -0.000 0.000 0.253 472 D C 1.300 177.605 176.300 0.008 0.000 1.161 472 D CA -0.592 53.409 54.000 0.001 0.000 0.876 472 D CB 1.180 41.978 40.800 -0.004 0.000 1.160 472 D HN 0.035 nan 8.370 nan 0.000 0.459 473 I N 4.322 124.904 120.570 0.020 0.000 2.361 473 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 473 I C 1.851 178.023 176.117 0.092 0.000 1.133 473 I CA 1.428 62.749 61.300 0.035 0.000 1.413 473 I CB -0.010 38.002 38.000 0.021 0.000 1.073 473 I HN 0.419 nan 8.210 nan 0.000 0.424 474 K N -0.744 119.707 120.400 0.085 0.000 2.515 474 K HA -0.087 4.232 4.320 -0.000 0.000 0.196 474 K C 1.851 178.450 176.600 -0.003 0.000 1.038 474 K CA 1.448 57.765 56.287 0.049 0.000 0.967 474 K CB -0.278 32.207 32.500 -0.025 0.000 0.780 474 K HN 0.566 nan 8.250 nan 0.000 0.483 475 T N -1.673 112.875 114.554 -0.010 0.000 3.018 475 T HA 0.133 4.482 4.350 -0.000 0.000 0.246 475 T C 1.868 176.535 174.700 -0.054 0.000 1.026 475 T CA -0.144 61.933 62.100 -0.037 0.000 1.081 475 T CB 0.007 68.855 68.868 -0.032 0.000 0.970 475 T HN 0.011 nan 8.240 nan 0.000 0.475 476 I N 1.540 122.089 120.570 -0.036 0.000 2.252 476 I HA 0.048 4.218 4.170 -0.000 0.000 0.245 476 I C 0.182 176.241 176.117 -0.096 0.000 1.102 476 I CA 0.803 62.078 61.300 -0.042 0.000 1.385 476 I CB 0.164 38.157 38.000 -0.012 0.000 1.064 476 I HN 0.115 nan 8.210 nan 0.000 0.414 477 V N 1.954 121.798 119.914 -0.116 0.000 2.385 477 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 477 V C -2.490 173.575 176.094 -0.050 0.000 1.012 477 V CA -1.500 60.653 62.300 -0.246 0.000 0.832 477 V CB 1.033 32.589 31.823 -0.444 0.000 1.028 477 V HN -0.040 nan 8.190 nan 0.000 0.436 478 P HA 0.269 nan 4.420 nan 0.000 0.272 478 P C -2.661 174.690 177.300 0.085 0.000 1.223 478 P CA -1.333 61.770 63.100 0.005 0.000 0.784 478 P CB 0.014 31.686 31.700 -0.047 0.000 0.923 479 P HA 0.164 nan 4.420 nan 0.000 0.271 479 P C -0.417 176.836 177.300 -0.078 0.000 1.218 479 P CA 0.324 63.309 63.100 -0.192 0.000 0.780 479 P CB 0.258 31.697 31.700 -0.435 0.000 0.901 480 I N 3.054 123.579 120.570 -0.074 0.000 2.291 480 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 480 I C 1.375 177.541 176.117 0.082 0.000 1.050 480 I CA -0.172 61.108 61.300 -0.032 0.000 1.245 480 I CB 0.861 38.836 38.000 -0.041 0.000 1.405 480 I HN 0.333 nan 8.210 nan 0.000 0.478 481 L N 7.029 128.317 121.223 0.108 0.000 2.202 481 L HA 0.210 4.550 4.340 -0.000 0.000 0.205 481 L C 0.452 177.433 176.870 0.185 0.000 1.083 481 L CA 1.475 56.389 54.840 0.124 0.000 0.790 481 L CB -0.027 42.088 42.059 0.094 0.000 0.942 481 L HN 0.359 nan 8.230 nan 0.000 0.452 482 K N 0.425 120.982 120.400 0.261 0.000 2.270 482 K HA 0.606 4.925 4.320 -0.000 0.000 0.255 482 K C -1.281 175.568 176.600 0.414 0.000 0.936 482 K CA -0.619 55.842 56.287 0.289 0.000 0.809 482 K CB 2.165 34.829 32.500 0.274 0.000 1.131 482 K HN -0.048 nan 8.250 nan 0.000 0.427 483 M N 2.947 122.714 119.600 0.278 0.000 2.363 483 M HA 0.181 4.661 4.480 -0.000 0.000 0.256 483 M C -2.399 174.036 176.300 0.227 0.000 1.005 483 M CA -0.540 54.924 55.300 0.273 0.000 0.890 483 M CB 1.056 33.842 32.600 0.309 0.000 2.101 483 M HN 0.732 nan 8.290 nan 0.000 0.476 484 N N 2.299 121.086 118.700 0.146 0.000 2.972 484 N HA 0.625 5.364 4.740 -0.000 0.000 0.262 484 N C -0.253 175.223 175.510 -0.057 0.000 1.478 484 N CA -0.980 52.152 53.050 0.136 0.000 0.841 484 N CB 1.010 39.516 38.487 0.032 0.000 1.512 484 N HN 0.585 nan 8.380 nan 0.000 0.548 485 R N -0.401 119.882 120.500 -0.362 0.000 2.115 485 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 485 R C 1.523 177.508 176.300 -0.525 0.000 1.111 485 R CA 1.015 56.772 56.100 -0.572 0.000 0.976 485 R CB -0.150 29.772 30.300 -0.630 0.000 0.870 485 R HN 0.582 nan 8.270 nan 0.000 0.445 486 K N 1.027 121.115 120.400 -0.520 0.000 2.057 486 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 486 K C 2.019 178.428 176.600 -0.319 0.000 1.050 486 K CA 0.992 56.988 56.287 -0.485 0.000 0.935 486 K CB -0.000 32.315 32.500 -0.308 0.000 0.715 486 K HN 0.112 nan 8.250 nan 0.000 0.439 487 L N 0.719 121.753 121.223 -0.314 0.000 2.131 487 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 487 L C 2.554 179.284 176.870 -0.233 0.000 1.092 487 L CA 1.225 55.794 54.840 -0.451 0.000 0.759 487 L CB -0.210 41.371 42.059 -0.796 0.000 0.903 487 L HN 0.349 nan 8.230 nan 0.000 0.435 488 Q N -0.459 119.264 119.800 -0.128 0.000 2.488 488 Q HA -0.182 4.158 4.340 -0.000 0.000 0.211 488 Q C 1.876 177.847 176.000 -0.049 0.000 0.967 488 Q CA 0.664 56.448 55.803 -0.031 0.000 0.926 488 Q CB 0.216 28.961 28.738 0.012 0.000 0.992 488 Q HN 0.572 nan 8.270 nan 0.000 0.506 489 Q N -0.066 119.669 119.800 -0.109 0.000 2.389 489 Q HA -0.048 4.291 4.340 -0.000 0.000 0.204 489 Q C -0.131 175.847 176.000 -0.037 0.000 0.944 489 Q CA 0.257 56.005 55.803 -0.092 0.000 0.908 489 Q CB 0.395 29.041 28.738 -0.153 0.000 1.002 489 Q HN 0.148 nan 8.270 nan 0.000 0.493 490 D N 0.512 120.906 120.400 -0.010 0.000 2.347 490 D HA 0.074 4.713 4.640 -0.000 0.000 0.235 490 D C -2.060 174.303 176.300 0.106 0.000 1.149 490 D CA -2.307 51.719 54.000 0.044 0.000 0.850 490 D CB 1.506 42.332 40.800 0.043 0.000 1.061 490 D HN -0.083 nan 8.370 nan 0.000 0.487 491 P HA 0.035 nan 4.420 nan 0.000 0.236 491 P C 0.708 178.068 177.300 0.101 0.000 1.177 491 P CA 0.387 63.535 63.100 0.081 0.000 0.773 491 P CB 0.627 32.358 31.700 0.051 0.000 0.878 492 E N -0.894 119.378 120.200 0.121 0.000 2.122 492 E HA -0.051 4.298 4.350 -0.000 0.000 0.190 492 E C 1.656 178.360 176.600 0.174 0.000 0.977 492 E CA 0.652 57.126 56.400 0.123 0.000 0.820 492 E CB -1.014 28.750 29.700 0.107 0.000 0.770 492 E HN 0.283 nan 8.360 nan 0.000 0.462 493 F N 1.379 121.374 119.950 0.075 0.000 2.216 493 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 493 F C 1.814 177.729 175.800 0.192 0.000 1.085 493 F CA 0.992 59.061 58.000 0.116 0.000 1.326 493 F CB 0.087 39.127 39.000 0.067 0.000 1.027 493 F HN -0.114 nan 8.300 nan 0.000 0.497 494 M N 0.145 119.837 119.600 0.154 0.000 2.682 494 M HA -0.012 4.467 4.480 -0.000 0.000 0.235 494 M C 1.153 177.570 176.300 0.195 0.000 1.114 494 M CA 0.957 56.327 55.300 0.116 0.000 1.053 494 M CB -0.874 31.776 32.600 0.084 0.000 1.599 494 M HN 0.187 nan 8.290 nan 0.000 0.520 495 K N -1.279 119.198 120.400 0.127 0.000 2.355 495 K HA 0.123 4.442 4.320 -0.000 0.000 0.198 495 K C 1.511 178.137 176.600 0.043 0.000 1.039 495 K CA 0.210 56.549 56.287 0.087 0.000 1.075 495 K CB 0.510 33.044 32.500 0.057 0.000 0.870 495 K HN 0.041 nan 8.250 nan 0.000 0.540 496 T N 0.217 114.786 114.554 0.025 0.000 3.113 496 T HA -0.031 4.319 4.350 -0.000 0.000 0.256 496 T C -0.371 174.232 174.700 -0.162 0.000 1.131 496 T CA 0.761 62.818 62.100 -0.072 0.000 1.074 496 T CB -0.090 68.689 68.868 -0.149 0.000 0.944 496 T HN 0.196 nan 8.240 nan 0.000 0.516 497 H N 0.273 119.104 119.070 -0.398 0.000 2.996 497 H HA 0.244 4.800 4.556 -0.000 0.000 0.368 497 H C 0.345 175.473 175.328 -0.334 0.000 1.185 497 H CA -0.486 55.202 56.048 -0.599 0.000 1.160 497 H CB 1.792 30.762 29.762 -1.321 0.000 1.820 497 H HN 0.037 nan 8.280 nan 0.000 0.547 498 K N 1.434 121.574 120.400 -0.432 0.000 2.209 498 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 498 K C 0.953 177.790 176.600 0.395 0.000 1.048 498 K CA 1.217 57.483 56.287 -0.035 0.000 0.940 498 K CB 0.176 32.627 32.500 -0.081 0.000 0.729 498 K HN 0.293 nan 8.250 nan 0.000 0.451 499 W N -0.024 121.479 121.300 0.338 0.000 3.139 499 W HA 0.241 4.901 4.660 -0.001 0.000 0.260 499 W C 0.820 177.639 176.519 0.500 0.000 1.312 499 W CA -0.731 56.904 57.345 0.484 0.000 1.606 499 W CB -0.219 29.494 29.460 0.423 0.000 1.118 499 W HN -0.042 nan 8.180 nan 0.000 0.675 500 F N 1.013 121.210 119.950 0.412 0.000 2.502 500 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 500 F C 2.421 178.272 175.800 0.086 0.000 1.111 500 F CA 0.874 58.996 58.000 0.203 0.000 1.445 500 F CB -1.426 37.639 39.000 0.108 0.000 1.081 500 F HN 0.178 nan 8.300 nan 0.000 0.558 501 Q N -0.931 118.952 119.800 0.138 0.000 2.500 501 Q HA -0.189 4.151 4.340 -0.000 0.000 0.213 501 Q C 0.839 176.671 176.000 -0.280 0.000 0.974 501 Q CA 1.506 57.224 55.803 -0.142 0.000 0.918 501 Q CB -0.660 27.886 28.738 -0.321 0.000 0.980 501 Q HN 0.460 nan 8.270 nan 0.000 0.505 502 Y N 0.353 120.738 120.300 0.142 0.000 2.458 502 Y HA 0.343 4.892 4.550 -0.000 0.000 0.256 502 Y C 0.475 176.416 175.900 0.069 0.000 1.159 502 Y CA -0.501 57.642 58.100 0.071 0.000 1.261 502 Y CB 0.793 39.257 38.460 0.007 0.000 1.119 502 Y HN 0.005 nan 8.280 nan 0.000 0.524 503 L N 2.082 123.423 121.223 0.196 0.000 2.330 503 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 503 L C -2.255 174.667 176.870 0.087 0.000 1.013 503 L CA -2.246 52.674 54.840 0.134 0.000 0.816 503 L CB 1.371 43.503 42.059 0.122 0.000 1.287 503 L HN -0.158 nan 8.230 nan 0.000 0.435 504 P HA 0.150 nan 4.420 nan 0.000 0.277 504 P C -0.760 176.564 177.300 0.039 0.000 1.240 504 P CA -0.366 62.766 63.100 0.053 0.000 0.798 504 P CB 1.411 33.143 31.700 0.053 0.000 0.979 505 V N 3.868 123.801 119.914 0.031 0.000 2.427 505 V HA 0.063 4.183 4.120 -0.000 0.000 0.268 505 V C 0.984 177.084 176.094 0.010 0.000 1.046 505 V CA -0.318 61.994 62.300 0.021 0.000 0.970 505 V CB 0.006 31.844 31.823 0.025 0.000 1.001 505 V HN 0.378 nan 8.190 nan 0.000 0.476 506 L N 8.299 129.518 121.223 -0.007 0.000 2.456 506 L HA 0.255 4.594 4.340 -0.000 0.000 0.272 506 L C -1.681 175.171 176.870 -0.030 0.000 1.189 506 L CA -1.493 53.333 54.840 -0.023 0.000 0.846 506 L CB 0.300 42.320 42.059 -0.064 0.000 1.111 506 L HN 0.430 nan 8.230 nan 0.000 0.475 507 P HA -0.013 nan 4.420 nan 0.000 0.267 507 P C -0.728 176.549 177.300 -0.037 0.000 1.200 507 P CA -0.082 63.007 63.100 -0.018 0.000 0.772 507 P CB 0.447 32.144 31.700 -0.005 0.000 0.855 508 K N 1.218 121.600 120.400 -0.030 0.000 2.484 508 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 508 K C 0.012 176.602 176.600 -0.017 0.000 1.013 508 K CA 0.398 56.664 56.287 -0.035 0.000 1.029 508 K CB 0.162 32.650 32.500 -0.020 0.000 0.902 508 K HN 0.601 nan 8.250 nan 0.000 0.481 509 A N 3.777 126.589 122.820 -0.013 0.000 2.513 509 A HA 0.267 4.586 4.320 -0.000 0.000 0.296 509 A C -1.541 176.119 177.584 0.125 0.000 1.052 509 A CA -1.013 51.054 52.037 0.050 0.000 0.714 509 A CB 1.090 20.135 19.000 0.075 0.000 1.279 509 A HN 0.660 nan 8.150 nan 0.000 0.397 510 D N 1.194 121.661 120.400 0.112 0.000 2.341 510 D HA 0.348 4.988 4.640 -0.000 0.000 0.245 510 D C 0.416 176.812 176.300 0.159 0.000 1.106 510 D CA 0.407 54.480 54.000 0.122 0.000 0.905 510 D CB 0.711 41.530 40.800 0.032 0.000 1.202 510 D HN 0.582 nan 8.370 nan 0.000 0.426 511 Q N 1.373 121.232 119.800 0.099 0.000 2.247 511 Q HA 0.008 4.348 4.340 -0.000 0.000 0.288 511 Q C 0.306 176.185 176.000 -0.201 0.000 1.079 511 Q CA -0.136 55.505 55.803 -0.270 0.000 0.932 511 Q CB 0.643 29.207 28.738 -0.290 0.000 1.133 511 Q HN 0.378 nan 8.270 nan 0.000 0.377 512 V N 4.491 124.259 119.914 -0.243 0.000 2.599 512 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 512 V C -0.004 175.808 176.094 -0.470 0.000 1.046 512 V CA 0.734 62.834 62.300 -0.333 0.000 1.065 512 V CB -0.038 31.583 31.823 -0.336 0.000 0.703 512 V HN 0.676 nan 8.190 nan 0.000 0.464 513 W N -0.109 121.079 121.300 -0.187 0.000 2.529 513 W HA 0.548 5.208 4.660 -0.000 0.000 0.321 513 W C -0.655 175.776 176.519 -0.148 0.000 1.047 513 W CA -0.408 56.850 57.345 -0.144 0.000 1.216 513 W CB 1.301 30.677 29.460 -0.140 0.000 1.357 513 W HN -0.090 nan 8.180 nan 0.000 0.489 514 D N 2.349 122.863 120.400 0.189 0.000 2.405 514 D HA 0.411 5.051 4.640 -0.000 0.000 0.264 514 D C 0.689 177.075 176.300 0.143 0.000 1.240 514 D CA 0.748 54.820 54.000 0.120 0.000 0.893 514 D CB 0.033 40.872 40.800 0.066 0.000 1.198 514 D HN 0.568 nan 8.370 nan 0.000 0.514 515 G N 2.620 111.439 108.800 0.032 0.000 2.559 515 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.282 515 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.282 515 G C 0.831 175.750 174.900 0.032 0.000 1.177 515 G CA 0.417 45.409 45.100 -0.179 0.000 0.960 515 G HN 0.474 nan 8.290 nan 0.000 0.540 516 Q N 0.569 120.441 119.800 0.120 0.000 2.384 516 Q HA 0.161 4.500 4.340 -0.000 0.000 0.207 516 Q C 1.275 177.496 176.000 0.367 0.000 0.904 516 Q CA 0.567 56.506 55.803 0.227 0.000 0.933 516 Q CB 0.460 29.306 28.738 0.180 0.000 1.077 516 Q HN 0.523 nan 8.270 nan 0.000 0.522 517 K N 1.656 122.210 120.400 0.257 0.000 2.297 517 K HA 0.146 4.465 4.320 -0.000 0.000 0.286 517 K C -0.487 176.137 176.600 0.040 0.000 1.053 517 K CA -0.257 56.118 56.287 0.147 0.000 0.940 517 K CB 0.726 33.275 32.500 0.081 0.000 1.019 517 K HN -0.108 nan 8.250 nan 0.000 0.475 518 R N 4.750 125.142 120.500 -0.179 0.000 2.298 518 R HA 0.128 4.467 4.340 -0.000 0.000 0.310 518 R C 0.702 176.818 176.300 -0.306 0.000 1.068 518 R CA -0.058 55.719 56.100 -0.538 0.000 0.957 518 R CB 0.528 30.458 30.300 -0.616 0.000 1.003 518 R HN 0.751 nan 8.270 nan 0.000 0.454 519 L N 3.843 124.876 121.223 -0.316 0.000 2.316 519 L HA 0.131 4.470 4.340 -0.000 0.000 0.207 519 L C 0.911 177.673 176.870 -0.180 0.000 1.070 519 L CA 0.299 55.025 54.840 -0.189 0.000 0.820 519 L CB 0.126 42.097 42.059 -0.146 0.000 0.992 519 L HN 0.414 nan 8.230 nan 0.000 0.466 520 V N 0.000 119.774 119.914 -0.233 0.000 2.409 520 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 520 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 520 V CB 0.000 31.744 31.823 -0.131 0.000 1.184 520 V HN 0.000 nan 8.190 nan 0.000 0.556