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_M 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 QKRL 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 3.958 3.960 -0.003 0.000 0.244 26 G C 0.000 174.901 174.900 0.001 0.000 0.946 26 G CA 0.000 45.101 45.100 0.001 0.000 0.502 27 C N -0.140 119.161 119.300 0.001 0.000 2.351 27 C HA 0.815 5.273 4.460 -0.003 0.000 0.359 27 C C 1.347 176.338 174.990 0.001 0.000 1.193 27 C CA -0.255 58.764 59.018 0.001 0.000 2.270 27 C CB 1.442 29.182 27.740 0.000 0.000 2.369 27 C HN 0.870 nan 8.230 nan 0.000 0.553 28 S N 0.556 116.256 115.700 0.001 0.000 2.545 28 S HA 0.069 4.538 4.470 -0.003 0.000 0.275 28 S C 0.715 175.316 174.600 0.000 0.000 1.299 28 S CA -0.058 58.142 58.200 0.001 0.000 1.048 28 S CB 0.379 63.580 63.200 0.001 0.000 0.938 28 S HN 0.846 nan 8.310 nan 0.000 0.496 29 D N 3.125 123.525 120.400 0.000 0.000 2.339 29 D HA 0.061 4.699 4.640 -0.003 0.000 0.217 29 D C -0.072 176.228 176.300 -0.000 0.000 1.050 29 D CA 0.192 54.192 54.000 0.000 0.000 0.856 29 D CB 0.333 41.133 40.800 0.000 0.000 0.922 29 D HN 0.387 nan 8.370 nan 0.000 0.518 30 V N 1.965 121.879 119.914 -0.000 0.000 2.157 30 V HA 0.004 4.123 4.120 -0.003 0.000 0.241 30 V C 1.436 177.529 176.094 -0.001 0.000 1.349 30 V CA 0.213 62.513 62.300 -0.001 0.000 1.319 30 V CB 0.374 32.197 31.823 -0.000 0.000 1.421 30 V HN 0.030 nan 8.190 nan 0.000 0.501 31 S N 1.479 117.178 115.700 -0.002 0.000 2.458 31 S HA -0.010 4.458 4.470 -0.003 0.000 0.223 31 S C 1.211 175.808 174.600 -0.004 0.000 1.019 31 S CA 0.645 58.844 58.200 -0.003 0.000 0.937 31 S CB 0.237 63.435 63.200 -0.003 0.000 0.788 31 S HN 0.796 nan 8.310 nan 0.000 0.511 32 T N 1.730 116.281 114.554 -0.004 0.000 2.767 32 T HA 0.392 4.740 4.350 -0.003 0.000 0.284 32 T C -0.819 173.878 174.700 -0.006 0.000 0.973 32 T CA -0.683 61.413 62.100 -0.006 0.000 0.996 32 T CB 1.159 70.023 68.868 -0.007 0.000 0.927 32 T HN 0.233 nan 8.240 nan 0.000 0.456 33 E N 4.665 124.861 120.200 -0.007 0.000 2.191 33 E HA 0.359 4.707 4.350 -0.003 0.000 0.278 33 E C -0.514 176.081 176.600 -0.008 0.000 0.972 33 E CA -0.863 55.534 56.400 -0.006 0.000 0.804 33 E CB 1.110 30.807 29.700 -0.005 0.000 1.110 33 E HN 0.678 nan 8.360 nan 0.000 0.394 34 L N 4.600 125.819 121.223 -0.007 0.000 2.418 34 L HA 0.204 4.542 4.340 -0.003 0.000 0.274 34 L C -0.480 176.386 176.870 -0.008 0.000 1.135 34 L CA 0.657 55.491 54.840 -0.009 0.000 0.870 34 L CB 0.171 42.225 42.059 -0.007 0.000 1.154 34 L HN 0.605 nan 8.230 nan 0.000 0.462 35 K N 2.344 122.737 120.400 -0.012 0.000 2.464 35 K HA 0.320 4.639 4.320 -0.003 0.000 0.253 35 K C -0.742 175.850 176.600 -0.014 0.000 0.933 35 K CA -0.763 55.517 56.287 -0.012 0.000 0.801 35 K CB 2.213 34.701 32.500 -0.019 0.000 1.271 35 K HN 0.402 nan 8.250 nan 0.000 0.430 36 T N 4.024 118.576 114.554 -0.003 0.000 2.829 36 T HA 0.092 4.440 4.350 -0.003 0.000 0.293 36 T C -2.195 172.485 174.700 -0.033 0.000 0.970 36 T CA -0.799 61.304 62.100 0.006 0.000 1.168 36 T CB -0.114 68.771 68.868 0.030 0.000 0.911 36 T HN 0.254 nan 8.240 nan 0.000 0.535 37 P HA 0.213 nan 4.420 nan 0.000 0.265 37 P C -0.868 176.235 177.300 -0.327 0.000 1.193 37 P CA -0.263 62.705 63.100 -0.220 0.000 0.765 37 P CB 0.449 32.027 31.700 -0.203 0.000 0.823 38 V N 4.271 123.924 119.914 -0.436 0.000 2.555 38 V HA 0.401 4.519 4.120 -0.003 0.000 0.302 38 V C -0.781 175.041 176.094 -0.454 0.000 1.038 38 V CA -0.413 61.712 62.300 -0.292 0.000 0.887 38 V CB 1.120 32.875 31.823 -0.114 0.000 0.991 38 V HN 0.406 nan 8.190 nan 0.000 0.434 39 Y N 3.202 123.560 120.300 0.097 0.000 2.446 39 Y HA 0.732 5.281 4.550 -0.003 0.000 0.345 39 Y C -0.016 175.947 175.900 0.105 0.000 0.984 39 Y CA -1.036 57.145 58.100 0.135 0.000 1.058 39 Y CB 2.038 40.624 38.460 0.210 0.000 1.220 39 Y HN 0.469 nan 8.280 nan 0.000 0.455 40 K N 2.030 122.570 120.400 0.234 0.000 2.690 40 K HA 0.334 4.652 4.320 -0.003 0.000 0.243 40 K C -0.572 176.097 176.600 0.114 0.000 0.982 40 K CA -0.372 56.002 56.287 0.145 0.000 0.955 40 K CB 0.722 33.267 32.500 0.076 0.000 1.185 40 K HN 0.755 nan 8.250 nan 0.000 0.467 41 T N -0.004 114.621 114.554 0.118 0.000 2.770 41 T HA 0.327 4.675 4.350 -0.003 0.000 0.281 41 T C 0.540 175.230 174.700 -0.016 0.000 0.981 41 T CA -0.451 61.677 62.100 0.046 0.000 0.955 41 T CB 0.804 69.714 68.868 0.069 0.000 1.060 41 T HN 0.515 nan 8.240 nan 0.000 0.531 42 K N 0.202 120.562 120.400 -0.067 0.000 2.500 42 K HA 0.363 4.681 4.320 -0.003 0.000 0.206 42 K C -0.215 176.328 176.600 -0.094 0.000 1.034 42 K CA -0.137 56.105 56.287 -0.075 0.000 1.179 42 K CB -0.267 32.180 32.500 -0.088 0.000 0.884 42 K HN 0.415 nan 8.250 nan 0.000 0.493 43 L N 0.937 122.097 121.223 -0.106 0.000 2.360 43 L HA 0.280 4.618 4.340 -0.003 0.000 0.271 43 L C 0.870 177.687 176.870 -0.089 0.000 1.057 43 L CA -0.886 53.866 54.840 -0.147 0.000 0.803 43 L CB 1.329 43.224 42.059 -0.273 0.000 1.207 43 L HN 0.134 nan 8.230 nan 0.000 0.445 44 T N -1.585 112.918 114.554 -0.086 0.000 2.828 44 T HA 0.297 4.645 4.350 -0.003 0.000 0.290 44 T C 1.192 175.872 174.700 -0.033 0.000 1.019 44 T CA -0.115 61.955 62.100 -0.050 0.000 1.031 44 T CB 1.459 70.300 68.868 -0.045 0.000 1.001 44 T HN 0.662 nan 8.240 nan 0.000 0.531 45 A N 1.131 123.941 122.820 -0.017 0.000 1.986 45 A HA -0.098 4.220 4.320 -0.003 0.000 0.220 45 A C 1.950 179.532 177.584 -0.003 0.000 1.171 45 A CA 1.576 53.611 52.037 -0.004 0.000 0.640 45 A CB -0.609 18.387 19.000 -0.006 0.000 0.811 45 A HN 0.955 nan 8.150 nan 0.000 0.451 46 E N -0.029 120.161 120.200 -0.017 0.000 2.651 46 E HA 0.171 4.519 4.350 -0.003 0.000 0.208 46 E C -0.282 176.307 176.600 -0.017 0.000 0.997 46 E CA -0.410 55.976 56.400 -0.023 0.000 1.020 46 E CB -0.295 29.380 29.700 -0.042 0.000 1.052 46 E HN 0.402 nan 8.360 nan 0.000 0.465 47 E N 1.843 122.036 120.200 -0.011 0.000 2.480 47 E HA -0.003 4.345 4.350 -0.003 0.000 0.258 47 E C 0.749 177.406 176.600 0.094 0.000 0.984 47 E CA 0.153 56.549 56.400 -0.008 0.000 0.930 47 E CB 0.410 30.039 29.700 -0.118 0.000 0.936 47 E HN 0.519 nan 8.360 nan 0.000 0.466 48 I N 0.688 121.324 120.570 0.110 0.000 4.338 48 I HA 0.340 4.508 4.170 -0.003 0.000 0.329 48 I C 0.087 176.357 176.117 0.256 0.000 1.378 48 I CA -0.603 60.793 61.300 0.160 0.000 1.170 48 I CB 0.447 38.447 38.000 0.000 0.000 1.206 48 I HN 0.072 nan 8.210 nan 0.000 0.432 49 R N 2.381 123.024 120.500 0.239 0.000 2.298 49 R HA 0.308 4.646 4.340 -0.003 0.000 0.310 49 R C 0.524 176.989 176.300 0.275 0.000 1.068 49 R CA -0.422 55.795 56.100 0.195 0.000 0.957 49 R CB 0.434 30.784 30.300 0.084 0.000 1.003 49 R HN 0.189 nan 8.270 nan 0.000 0.454 50 N N 1.223 120.060 118.700 0.229 0.000 2.104 50 N HA -0.187 4.551 4.740 -0.003 0.000 0.190 50 N C 1.627 177.329 175.510 0.320 0.000 1.024 50 N CA 1.981 55.207 53.050 0.294 0.000 0.853 50 N CB -0.223 38.389 38.487 0.208 0.000 1.008 50 N HN 0.597 nan 8.380 nan 0.000 0.424 51 S N 0.717 116.507 115.700 0.150 0.000 2.402 51 S HA -0.080 4.388 4.470 -0.003 0.000 0.233 51 S C 2.040 176.597 174.600 -0.071 0.000 1.030 51 S CA 1.150 59.339 58.200 -0.019 0.000 1.003 51 S CB -0.387 62.800 63.200 -0.021 0.000 0.813 51 S HN 0.369 nan 8.310 nan 0.000 0.477 52 A N 0.156 122.976 122.820 -0.000 0.000 2.119 52 A HA 0.277 4.595 4.320 -0.003 0.000 0.217 52 A C 1.689 179.164 177.584 -0.182 0.000 1.153 52 A CA 0.717 52.685 52.037 -0.114 0.000 0.692 52 A CB -0.756 18.147 19.000 -0.163 0.000 0.799 52 A HN 0.565 nan 8.150 nan 0.000 0.458 53 F N -0.401 119.519 119.950 -0.050 0.000 2.473 53 F HA 0.108 4.633 4.527 -0.003 0.000 0.294 53 F C 2.088 177.860 175.800 -0.047 0.000 1.103 53 F CA 1.108 59.126 58.000 0.030 0.000 1.442 53 F CB 0.051 39.114 39.000 0.104 0.000 1.097 53 F HN 0.134 nan 8.300 nan 0.000 0.547 54 K N 0.950 121.250 120.400 -0.166 0.000 2.044 54 K HA -0.194 4.124 4.320 -0.003 0.000 0.210 54 K C -0.822 175.648 176.600 -0.218 0.000 1.049 54 K CA 1.881 57.886 56.287 -0.471 0.000 0.927 54 K CB -1.190 30.712 32.500 -0.998 0.000 0.713 54 K HN 0.084 nan 8.250 nan 0.000 0.443 55 P HA -0.166 nan 4.420 nan 0.000 0.216 55 P C 0.656 177.836 177.300 -0.200 0.000 1.150 55 P CA 1.335 64.335 63.100 -0.168 0.000 0.843 55 P CB 0.044 31.648 31.700 -0.159 0.000 0.787 56 E N -1.643 118.401 120.200 -0.260 0.000 2.122 56 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 56 E C 0.236 176.322 176.600 -0.857 0.000 0.977 56 E CA 0.875 56.941 56.400 -0.556 0.000 0.820 56 E CB -0.045 29.294 29.700 -0.602 0.000 0.770 56 E HN 0.354 nan 8.360 nan 0.000 0.462 57 F N 1.068 121.016 119.950 -0.003 0.000 2.531 57 F HA 0.244 4.769 4.527 -0.003 0.000 0.333 57 F C -1.790 174.027 175.800 0.029 0.000 1.292 57 F CA -1.815 56.187 58.000 0.003 0.000 1.184 57 F CB 1.512 40.493 39.000 -0.033 0.000 1.426 57 F HN -0.100 nan 8.300 nan 0.000 0.559 58 P HA -0.076 nan 4.420 nan 0.000 0.225 58 P C 1.008 178.386 177.300 0.129 0.000 1.156 58 P CA 1.183 64.340 63.100 0.095 0.000 0.787 58 P CB 0.395 32.106 31.700 0.018 0.000 0.802 59 K N -0.020 120.449 120.400 0.116 0.000 2.007 59 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 59 K C 2.355 178.997 176.600 0.070 0.000 1.047 59 K CA 1.299 57.640 56.287 0.089 0.000 0.937 59 K CB -0.346 32.208 32.500 0.090 0.000 0.718 59 K HN 0.024 nan 8.250 nan 0.000 0.438 60 Q N -0.256 119.571 119.800 0.044 0.000 2.167 60 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 60 Q C 1.753 177.691 176.000 -0.103 0.000 0.970 60 Q CA 1.265 56.991 55.803 -0.127 0.000 0.855 60 Q CB -0.276 28.236 28.738 -0.377 0.000 0.911 60 Q HN 0.325 nan 8.270 nan 0.000 0.438 61 Y N 0.446 120.710 120.300 -0.060 0.000 2.224 61 Y HA -0.229 4.320 4.550 -0.003 0.000 0.289 61 Y C 2.155 178.103 175.900 0.079 0.000 1.146 61 Y CA 1.342 59.444 58.100 0.004 0.000 1.182 61 Y CB -0.230 38.240 38.460 0.017 0.000 0.983 61 Y HN 0.149 nan 8.280 nan 0.000 0.524 62 A N -1.554 121.368 122.820 0.169 0.000 1.930 62 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 62 A C 2.431 179.993 177.584 -0.037 0.000 1.175 62 A CA 1.716 53.799 52.037 0.077 0.000 0.627 62 A CB -1.215 17.819 19.000 0.056 0.000 0.815 62 A HN 0.443 nan 8.150 nan 0.000 0.443 63 S N -1.667 114.011 115.700 -0.037 0.000 2.356 63 S HA -0.222 4.247 4.470 -0.003 0.000 0.223 63 S C 1.901 176.417 174.600 -0.141 0.000 1.032 63 S CA 1.682 59.831 58.200 -0.085 0.000 1.005 63 S CB -0.560 62.638 63.200 -0.002 0.000 0.867 63 S HN 0.714 nan 8.310 nan 0.000 0.449 64 Y N 1.692 121.834 120.300 -0.264 0.000 2.274 64 Y HA -0.025 4.523 4.550 -0.003 0.000 0.290 64 Y C 1.999 177.740 175.900 -0.266 0.000 1.145 64 Y CA 1.985 59.905 58.100 -0.301 0.000 1.203 64 Y CB -0.331 37.920 38.460 -0.347 0.000 0.984 64 Y HN 0.363 nan 8.280 nan 0.000 0.533 65 E N 0.030 120.087 120.200 -0.239 0.000 2.338 65 E HA -0.157 4.191 4.350 -0.003 0.000 0.197 65 E C 1.983 178.392 176.600 -0.317 0.000 1.007 65 E CA 0.405 56.648 56.400 -0.261 0.000 0.849 65 E CB -0.044 29.609 29.700 -0.079 0.000 0.774 65 E HN 0.529 nan 8.360 nan 0.000 0.506 66 R N 0.683 120.921 120.500 -0.437 0.000 2.241 66 R HA -0.031 4.307 4.340 -0.003 0.000 0.224 66 R C 1.574 177.594 176.300 -0.466 0.000 1.101 66 R CA 0.596 56.268 56.100 -0.713 0.000 0.995 66 R CB -0.032 29.395 30.300 -1.455 0.000 0.870 66 R HN 0.146 nan 8.270 nan 0.000 0.463 67 N N 0.889 119.469 118.700 -0.201 0.000 2.520 67 N HA -0.114 4.624 4.740 -0.003 0.000 0.185 67 N C 0.450 176.008 175.510 0.080 0.000 1.068 67 N CA 0.870 53.969 53.050 0.082 0.000 0.911 67 N CB 0.025 38.519 38.487 0.010 0.000 0.961 67 N HN 0.206 nan 8.380 nan 0.000 0.446 68 D N 1.027 121.390 120.400 -0.060 0.000 2.218 68 D HA -0.108 4.531 4.640 -0.003 0.000 0.204 68 D C 0.828 177.272 176.300 0.240 0.000 0.976 68 D CA 0.659 54.684 54.000 0.041 0.000 0.853 68 D CB -0.099 40.658 40.800 -0.071 0.000 0.939 68 D HN 0.253 nan 8.370 nan 0.000 0.481 69 E N 0.874 121.158 120.200 0.140 0.000 2.406 69 E HA -0.041 4.307 4.350 -0.003 0.000 0.258 69 E C -0.277 176.442 176.600 0.197 0.000 1.043 69 E CA 0.667 57.157 56.400 0.150 0.000 0.929 69 E CB 0.471 30.255 29.700 0.140 0.000 0.969 69 E HN -0.091 nan 8.360 nan 0.000 0.462 70 T N 2.627 117.254 114.554 0.121 0.000 3.571 70 T HA 0.135 4.483 4.350 -0.003 0.000 0.292 70 T C 0.539 175.243 174.700 0.008 0.000 0.994 70 T CA 0.370 62.492 62.100 0.037 0.000 0.996 70 T CB -0.163 68.641 68.868 -0.106 0.000 1.185 70 T HN 0.514 nan 8.240 nan 0.000 0.482 71 T N -2.059 112.516 114.554 0.036 0.000 2.969 71 T HA 0.371 4.719 4.350 -0.003 0.000 0.258 71 T C 0.329 175.037 174.700 0.012 0.000 0.962 71 T CA -0.018 62.092 62.100 0.016 0.000 0.903 71 T CB 0.275 69.156 68.868 0.021 0.000 1.177 71 T HN 0.120 nan 8.240 nan 0.000 0.511 72 V N 3.951 123.885 119.914 0.033 0.000 2.406 72 V HA 0.519 4.637 4.120 -0.003 0.000 0.272 72 V C -0.094 175.989 176.094 -0.019 0.000 1.043 72 V CA -0.555 61.758 62.300 0.022 0.000 0.915 72 V CB 1.040 32.901 31.823 0.064 0.000 0.988 72 V HN 0.433 nan 8.190 nan 0.000 0.466 73 M N 4.169 123.739 119.600 -0.050 0.000 2.423 73 M HA 0.470 4.948 4.480 -0.003 0.000 0.335 73 M C 0.433 176.700 176.300 -0.055 0.000 1.177 73 M CA -0.187 55.053 55.300 -0.100 0.000 1.038 73 M CB 1.910 34.390 32.600 -0.200 0.000 1.641 73 M HN 0.882 nan 8.290 nan 0.000 0.455 74 T N -1.653 112.871 114.554 -0.050 0.000 2.898 74 T HA 0.365 4.713 4.350 -0.003 0.000 0.283 74 T C 0.975 175.681 174.700 0.010 0.000 1.059 74 T CA -0.295 61.791 62.100 -0.022 0.000 0.958 74 T CB 0.995 69.844 68.868 -0.030 0.000 1.594 74 T HN 0.584 nan 8.240 nan 0.000 0.598 75 E N -0.231 119.967 120.200 -0.003 0.000 2.028 75 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 75 E C 1.453 177.949 176.600 -0.174 0.000 0.988 75 E CA 1.718 58.069 56.400 -0.083 0.000 0.799 75 E CB -0.525 29.100 29.700 -0.124 0.000 0.755 75 E HN 0.752 nan 8.360 nan 0.000 0.447 76 Y N -0.792 119.522 120.300 0.023 0.000 2.498 76 Y HA 0.300 4.848 4.550 -0.003 0.000 0.259 76 Y C 0.822 176.767 175.900 0.075 0.000 1.086 76 Y CA -0.153 57.932 58.100 -0.025 0.000 1.287 76 Y CB 0.624 38.948 38.460 -0.226 0.000 1.146 76 Y HN -0.177 nan 8.280 nan 0.000 0.523 77 K N -0.453 120.036 120.400 0.148 0.000 2.158 77 K HA 0.822 5.140 4.320 -0.003 0.000 0.243 77 K C 0.170 176.773 176.600 0.005 0.000 1.079 77 K CA -0.066 56.275 56.287 0.091 0.000 0.920 77 K CB 0.951 33.492 32.500 0.068 0.000 1.400 77 K HN 0.147 nan 8.250 nan 0.000 0.561 78 G N -0.493 108.304 108.800 -0.006 0.000 2.334 78 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.315 78 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.315 78 G C -0.656 174.233 174.900 -0.019 0.000 1.284 78 G CA -0.276 44.803 45.100 -0.035 0.000 0.985 78 G HN 0.242 nan 8.290 nan 0.000 0.504 79 S N -0.656 115.036 115.700 -0.013 0.000 2.593 79 S HA 0.370 4.838 4.470 -0.003 0.000 0.236 79 S C 0.414 175.000 174.600 -0.024 0.000 0.991 79 S CA 0.176 58.377 58.200 0.002 0.000 0.963 79 S CB 0.706 63.939 63.200 0.055 0.000 0.865 79 S HN 0.864 nan 8.310 nan 0.000 0.488 80 V N 4.835 124.737 119.914 -0.020 0.000 2.406 80 V HA 0.263 4.381 4.120 -0.003 0.000 0.272 80 V C -2.172 173.927 176.094 0.009 0.000 1.043 80 V CA -1.903 60.392 62.300 -0.009 0.000 0.915 80 V CB 0.652 32.480 31.823 0.008 0.000 0.988 80 V HN 0.111 nan 8.190 nan 0.000 0.466 81 P HA 0.136 nan 4.420 nan 0.000 0.230 81 P C -0.239 177.011 177.300 -0.083 0.000 1.791 81 P CA -0.222 62.802 63.100 -0.127 0.000 1.020 81 P CB -0.524 31.095 31.700 -0.136 0.000 1.977 82 F N -0.442 119.468 119.950 -0.067 0.000 2.399 82 F HA 0.407 4.932 4.527 -0.003 0.000 0.313 82 F C 0.424 176.226 175.800 0.004 0.000 1.202 82 F CA -1.094 56.893 58.000 -0.021 0.000 1.192 82 F CB -0.099 38.901 39.000 -0.001 0.000 1.256 82 F HN -0.136 nan 8.300 nan 0.000 0.558 83 N N 1.835 120.660 118.700 0.209 0.000 2.430 83 N HA 0.070 4.808 4.740 -0.003 0.000 0.265 83 N C 0.368 176.018 175.510 0.234 0.000 1.100 83 N CA -0.241 52.890 53.050 0.134 0.000 0.961 83 N CB 1.415 40.017 38.487 0.192 0.000 1.075 83 N HN 0.647 nan 8.380 nan 0.000 0.478 84 K N 1.139 121.572 120.400 0.055 0.000 2.439 84 K HA -0.074 4.244 4.320 -0.003 0.000 0.197 84 K C 1.131 177.960 176.600 0.382 0.000 1.041 84 K CA 0.638 57.029 56.287 0.173 0.000 0.970 84 K CB 0.150 32.664 32.500 0.024 0.000 0.773 84 K HN 0.543 nan 8.250 nan 0.000 0.479 85 N N 0.355 119.255 118.700 0.334 0.000 2.353 85 N HA -0.094 4.645 4.740 -0.003 0.000 0.185 85 N C -0.205 175.434 175.510 0.215 0.000 1.098 85 N CA 0.401 53.606 53.050 0.258 0.000 0.872 85 N CB 0.221 38.846 38.487 0.230 0.000 0.970 85 N HN -0.077 nan 8.380 nan 0.000 0.467 86 D N 1.745 122.304 120.400 0.266 0.000 2.428 86 D HA 0.075 4.713 4.640 -0.003 0.000 0.221 86 D C -0.053 176.345 176.300 0.163 0.000 1.123 86 D CA -0.349 53.771 54.000 0.200 0.000 0.869 86 D CB 0.260 41.188 40.800 0.213 0.000 1.032 86 D HN 0.273 nan 8.370 nan 0.000 0.506 87 N N 2.968 121.720 118.700 0.086 0.000 2.238 87 N HA -0.019 4.719 4.740 -0.003 0.000 0.222 87 N C 0.587 176.081 175.510 -0.026 0.000 1.133 87 N CA -0.149 52.908 53.050 0.012 0.000 0.854 87 N CB 0.507 39.002 38.487 0.013 0.000 1.041 87 N HN 0.167 nan 8.380 nan 0.000 0.510 88 V N -0.180 119.736 119.914 0.002 0.000 2.908 88 V HA 0.145 4.263 4.120 -0.003 0.000 0.240 88 V C 0.400 176.491 176.094 -0.005 0.000 1.117 88 V CA 0.404 62.700 62.300 -0.006 0.000 1.133 88 V CB -0.215 31.615 31.823 0.012 0.000 0.857 88 V HN 0.264 nan 8.190 nan 0.000 0.478 89 N N 1.589 120.299 118.700 0.017 0.000 2.508 89 N HA 0.326 5.065 4.740 -0.003 0.000 0.285 89 N C -2.581 172.929 175.510 0.000 0.000 1.144 89 N CA -1.292 51.769 53.050 0.018 0.000 0.978 89 N CB 0.911 39.425 38.487 0.046 0.000 1.180 89 N HN 0.185 nan 8.380 nan 0.000 0.484 90 P HA 0.109 nan 4.420 nan 0.000 0.272 90 P C 0.129 177.434 177.300 0.007 0.000 1.240 90 P CA -0.279 62.814 63.100 -0.012 0.000 0.791 90 P CB 0.882 32.576 31.700 -0.011 0.000 0.978 91 L N 2.172 123.398 121.223 0.004 0.000 2.506 91 L HA 0.017 4.355 4.340 -0.003 0.000 0.281 91 L C -0.540 176.340 176.870 0.017 0.000 1.228 91 L CA -0.811 54.034 54.840 0.008 0.000 0.850 91 L CB -0.338 41.713 42.059 -0.013 0.000 1.110 91 L HN 0.416 nan 8.230 nan 0.000 0.496 92 P HA 0.004 nan 4.420 nan 0.000 0.257 92 P C 0.645 178.013 177.300 0.113 0.000 1.281 92 P CA 0.364 63.498 63.100 0.057 0.000 0.826 92 P CB 0.396 32.114 31.700 0.030 0.000 1.237 93 E N 0.338 120.597 120.200 0.098 0.000 2.102 93 E HA 0.118 4.466 4.350 -0.003 0.000 0.190 93 E C 0.857 177.571 176.600 0.191 0.000 0.971 93 E CA 0.566 57.040 56.400 0.123 0.000 0.821 93 E CB 0.137 29.886 29.700 0.081 0.000 0.777 93 E HN 0.229 nan 8.360 nan 0.000 0.460 94 G N -1.290 107.594 108.800 0.140 0.000 3.022 94 G HA2 0.484 4.443 3.960 -0.003 0.000 0.284 94 G HA3 0.484 4.443 3.960 -0.003 0.000 0.284 94 G C -1.921 172.937 174.900 -0.070 0.000 1.375 94 G CA -0.529 44.650 45.100 0.132 0.000 0.902 94 G HN 0.199 nan 8.290 nan 0.000 0.538 95 Y N -0.888 119.178 120.300 -0.390 0.000 2.604 95 Y HA 0.328 4.876 4.550 -0.002 0.000 0.331 95 Y C 1.625 177.296 175.900 -0.381 0.000 1.158 95 Y CA -0.928 56.801 58.100 -0.618 0.000 1.056 95 Y CB 1.465 39.030 38.460 -1.492 0.000 1.330 95 Y HN 0.651 nan 8.280 nan 0.000 0.457 96 R N 0.758 120.610 120.500 -1.081 0.000 2.152 96 R HA -0.036 4.302 4.340 -0.003 0.000 0.232 96 R C -0.651 175.168 176.300 -0.802 0.000 1.117 96 R CA 1.411 56.977 56.100 -0.891 0.000 0.981 96 R CB -0.251 29.456 30.300 -0.989 0.000 0.870 96 R HN 0.423 nan 8.270 nan 0.000 0.451 97 H N 0.641 119.288 119.070 -0.706 0.000 2.572 97 H HA 0.576 5.130 4.556 -0.003 0.000 0.248 97 H C -0.470 174.963 175.328 0.175 0.000 1.397 97 H CA -0.417 55.473 56.048 -0.263 0.000 1.319 97 H CB 0.937 30.364 29.762 -0.558 0.000 1.452 97 H HN 0.356 nan 8.280 nan 0.000 0.535 98 A N 1.994 125.073 122.820 0.432 0.000 2.437 98 A HA 0.564 4.882 4.320 -0.003 0.000 0.292 98 A C -0.529 177.329 177.584 0.457 0.000 1.173 98 A CA -0.851 51.502 52.037 0.527 0.000 0.785 98 A CB 1.645 20.876 19.000 0.386 0.000 1.351 98 A HN 0.534 nan 8.150 nan 0.000 0.431 99 Q N 0.882 120.890 119.800 0.347 0.000 2.506 99 Q HA 0.269 4.607 4.340 -0.003 0.000 0.242 99 Q C -1.980 174.059 176.000 0.064 0.000 1.060 99 Q CA -1.885 54.008 55.803 0.151 0.000 0.826 99 Q CB 1.628 30.451 28.738 0.142 0.000 1.169 99 Q HN 0.506 nan 8.270 nan 0.000 0.521 100 P HA -0.216 nan 4.420 nan 0.000 0.221 100 P C 0.196 177.407 177.300 -0.149 0.000 1.145 100 P CA 1.353 64.388 63.100 -0.108 0.000 0.795 100 P CB 0.167 31.720 31.700 -0.245 0.000 0.775 101 Y N -0.932 119.299 120.300 -0.115 0.000 2.493 101 Y HA 0.178 4.726 4.550 -0.004 0.000 0.275 101 Y C 2.287 178.061 175.900 -0.211 0.000 1.183 101 Y CA -0.538 57.466 58.100 -0.160 0.000 1.258 101 Y CB -0.238 38.093 38.460 -0.215 0.000 1.108 101 Y HN -0.191 nan 8.280 nan 0.000 0.521 102 L N -0.227 120.951 121.223 -0.076 0.000 2.046 102 L HA -0.246 4.093 4.340 -0.003 0.000 0.208 102 L C 2.020 178.796 176.870 -0.157 0.000 1.077 102 L CA 1.644 56.278 54.840 -0.343 0.000 0.747 102 L CB -0.296 41.656 42.059 -0.177 0.000 0.896 102 L HN 0.213 nan 8.230 nan 0.000 0.432 103 K N -0.166 120.306 120.400 0.120 0.000 2.155 103 K HA -0.110 4.208 4.320 -0.003 0.000 0.203 103 K C 1.794 178.546 176.600 0.252 0.000 1.052 103 K CA 1.233 57.663 56.287 0.238 0.000 0.948 103 K CB -0.155 32.494 32.500 0.249 0.000 0.728 103 K HN 0.275 nan 8.250 nan 0.000 0.448 104 N N 1.198 120.032 118.700 0.223 0.000 2.043 104 N HA -0.142 4.596 4.740 -0.003 0.000 0.193 104 N C 1.629 177.423 175.510 0.474 0.000 1.037 104 N CA 1.137 54.393 53.050 0.343 0.000 0.851 104 N CB -0.237 38.360 38.487 0.183 0.000 1.027 104 N HN 0.043 nan 8.380 nan 0.000 0.422 105 L N -1.205 120.157 121.223 0.230 0.000 2.275 105 L HA -0.042 4.296 4.340 -0.003 0.000 0.215 105 L C 0.796 177.971 176.870 0.508 0.000 1.119 105 L CA 0.578 55.562 54.840 0.239 0.000 0.790 105 L CB -0.079 42.040 42.059 0.101 0.000 0.919 105 L HN 0.347 nan 8.230 nan 0.000 0.443 106 W N -0.442 121.116 121.300 0.429 0.000 2.926 106 W HA 0.316 4.975 4.660 -0.002 0.000 0.419 106 W C 0.085 176.665 176.519 0.102 0.000 0.993 106 W CA -1.596 55.906 57.345 0.261 0.000 2.025 106 W CB -0.538 28.983 29.460 0.103 0.000 1.152 106 W HN -0.083 nan 8.180 nan 0.000 0.659 107 L N 1.701 123.113 121.223 0.314 0.000 2.601 107 L HA 0.275 4.613 4.340 -0.003 0.000 0.277 107 L C 1.409 178.308 176.870 0.049 0.000 1.219 107 L CA 2.304 57.195 54.840 0.084 0.000 0.915 107 L CB 0.265 42.287 42.059 -0.062 0.000 1.160 107 L HN 0.458 nan 8.230 nan 0.000 0.494 108 G N 2.275 111.076 108.800 0.001 0.000 2.176 108 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.253 108 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.253 108 G C -0.289 174.553 174.900 -0.098 0.000 0.979 108 G CA 0.169 45.296 45.100 0.046 0.000 0.641 108 G HN 0.685 nan 8.290 nan 0.000 0.530 109 Y N 0.244 120.203 120.300 -0.568 0.000 2.468 109 Y HA 0.598 5.146 4.550 -0.003 0.000 0.342 109 Y C -1.675 173.941 175.900 -0.473 0.000 1.021 109 Y CA -2.089 55.536 58.100 -0.791 0.000 1.079 109 Y CB 2.083 39.556 38.460 -1.646 0.000 1.226 109 Y HN -0.062 nan 8.280 nan 0.000 0.460 110 P HA -0.184 nan 4.420 nan 0.000 0.218 110 P C 1.084 178.173 177.300 -0.351 0.000 1.146 110 P CA 1.675 64.509 63.100 -0.443 0.000 0.813 110 P CB -0.013 31.412 31.700 -0.458 0.000 0.778 111 F N -0.738 118.937 119.950 -0.459 0.000 2.451 111 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 111 F C 2.103 177.952 175.800 0.081 0.000 1.101 111 F CA 1.025 58.878 58.000 -0.246 0.000 1.436 111 F CB -1.012 37.550 39.000 -0.731 0.000 1.074 111 F HN -0.035 nan 8.300 nan 0.000 0.553 112 M N -2.570 117.079 119.600 0.082 0.000 2.562 112 M HA -0.068 4.410 4.480 -0.003 0.000 0.257 112 M C 1.212 177.509 176.300 -0.004 0.000 1.099 112 M CA 1.576 56.928 55.300 0.087 0.000 1.099 112 M CB -0.857 31.744 32.600 0.002 0.000 1.427 112 M HN 0.122 nan 8.290 nan 0.000 0.489 113 Y N 0.840 121.199 120.300 0.097 0.000 2.231 113 Y HA 0.227 4.775 4.550 -0.003 0.000 0.294 113 Y C 0.837 176.784 175.900 0.077 0.000 1.120 113 Y CA 0.400 58.534 58.100 0.057 0.000 1.141 113 Y CB 0.345 38.799 38.460 -0.011 0.000 1.022 113 Y HN 0.341 nan 8.280 nan 0.000 0.523 114 E N -1.145 119.185 120.200 0.215 0.000 2.378 114 E HA 0.253 4.601 4.350 -0.003 0.000 0.283 114 E C -2.234 174.475 176.600 0.183 0.000 0.979 114 E CA -0.732 55.772 56.400 0.173 0.000 0.795 114 E CB 1.798 31.561 29.700 0.105 0.000 1.221 114 E HN 0.000 nan 8.360 nan 0.000 0.428 115 Y N 3.594 123.940 120.300 0.077 0.000 2.299 115 Y HA 0.436 4.984 4.550 -0.003 0.000 0.318 115 Y C -1.858 174.097 175.900 0.092 0.000 1.205 115 Y CA -0.488 57.670 58.100 0.097 0.000 1.106 115 Y CB 0.935 39.590 38.460 0.325 0.000 1.246 115 Y HN 0.560 nan 8.280 nan 0.000 0.415 116 R N 2.712 122.998 120.500 -0.356 0.000 2.854 116 R HA 0.383 4.721 4.340 -0.003 0.000 0.271 116 R C -0.979 174.997 176.300 -0.540 0.000 0.996 116 R CA -1.511 54.348 56.100 -0.401 0.000 0.961 116 R CB 1.853 32.033 30.300 -0.199 0.000 1.182 116 R HN 0.662 nan 8.270 nan 0.000 0.479 117 E N 1.542 121.368 120.200 -0.624 0.000 2.465 117 E HA 0.080 4.428 4.350 -0.003 0.000 0.260 117 E C -0.749 175.714 176.600 -0.228 0.000 0.980 117 E CA 0.137 56.242 56.400 -0.491 0.000 0.927 117 E CB 0.687 29.990 29.700 -0.661 0.000 0.934 117 E HN 0.579 nan 8.360 nan 0.000 0.459 118 A N 5.106 127.861 122.820 -0.108 0.000 2.483 118 A HA 0.460 4.778 4.320 -0.003 0.000 0.238 118 A C 0.262 177.844 177.584 -0.003 0.000 1.070 118 A CA 0.450 52.482 52.037 -0.008 0.000 0.770 118 A CB 0.170 19.211 19.000 0.068 0.000 1.008 118 A HN 0.826 nan 8.150 nan 0.000 0.497 119 R N 0.621 121.143 120.500 0.037 0.000 2.929 119 R HA 0.662 5.000 4.340 -0.003 0.000 0.259 119 R C 0.377 176.765 176.300 0.148 0.000 1.141 119 R CA -0.382 55.753 56.100 0.058 0.000 0.991 119 R CB 0.107 30.399 30.300 -0.013 0.000 1.287 119 R HN 1.014 nan 8.270 nan 0.000 0.450 120 G N -0.362 108.578 108.800 0.233 0.000 2.474 120 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.233 120 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.233 120 G C 0.110 175.163 174.900 0.255 0.000 1.278 120 G CA -0.023 45.215 45.100 0.230 0.000 0.861 120 G HN 0.737 nan 8.290 nan 0.000 0.567 121 H N 0.279 119.470 119.070 0.200 0.000 2.390 121 H HA -0.209 4.345 4.556 -0.003 0.000 0.298 121 H C 2.877 178.235 175.328 0.049 0.000 1.106 121 H CA 1.713 57.828 56.048 0.111 0.000 1.297 121 H CB 0.109 29.934 29.762 0.105 0.000 1.375 121 H HN 0.669 nan 8.280 nan 0.000 0.509 122 T N -1.214 113.357 114.554 0.029 0.000 2.869 122 T HA -0.246 4.102 4.350 -0.003 0.000 0.270 122 T C 1.246 175.822 174.700 -0.208 0.000 1.082 122 T CA 1.331 63.318 62.100 -0.189 0.000 1.123 122 T CB -0.425 68.171 68.868 -0.453 0.000 0.856 122 T HN 0.405 nan 8.240 nan 0.000 0.499 123 Y N 0.675 121.032 120.300 0.096 0.000 2.457 123 Y HA 0.668 5.217 4.550 -0.003 0.000 0.263 123 Y C 2.556 178.527 175.900 0.118 0.000 1.164 123 Y CA -0.691 57.468 58.100 0.099 0.000 1.274 123 Y CB -0.451 38.055 38.460 0.076 0.000 1.097 123 Y HN 0.296 nan 8.280 nan 0.000 0.523 124 A N 0.586 123.545 122.820 0.231 0.000 1.883 124 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 124 A C 2.119 179.812 177.584 0.182 0.000 1.186 124 A CA 1.870 54.009 52.037 0.170 0.000 0.624 124 A CB -0.779 18.270 19.000 0.082 0.000 0.822 124 A HN 0.461 nan 8.150 nan 0.000 0.444 125 I N -0.925 119.767 120.570 0.204 0.000 2.353 125 I HA -0.231 3.938 4.170 -0.003 0.000 0.248 125 I C 2.773 179.080 176.117 0.315 0.000 1.119 125 I CA 1.430 62.900 61.300 0.283 0.000 1.417 125 I CB -0.392 37.802 38.000 0.323 0.000 1.078 125 I HN 0.533 nan 8.210 nan 0.000 0.421 126 Q N 1.089 121.065 119.800 0.295 0.000 2.050 126 Q HA -0.245 4.093 4.340 -0.003 0.000 0.202 126 Q C 1.619 177.825 176.000 0.343 0.000 0.980 126 Q CA 1.883 57.885 55.803 0.331 0.000 0.840 126 Q CB 0.093 29.036 28.738 0.343 0.000 0.898 126 Q HN 0.438 nan 8.270 nan 0.000 0.424 127 D N -0.210 120.358 120.400 0.280 0.000 2.144 127 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 127 D C 1.556 177.970 176.300 0.191 0.000 0.978 127 D CA 0.619 54.744 54.000 0.208 0.000 0.833 127 D CB -0.330 40.563 40.800 0.155 0.000 0.961 127 D HN 0.232 nan 8.370 nan 0.000 0.470 128 F N 1.323 121.285 119.950 0.021 0.000 2.126 128 F HA -0.086 4.439 4.527 -0.003 0.000 0.299 128 F C 1.955 177.682 175.800 -0.122 0.000 1.096 128 F CA 1.092 59.035 58.000 -0.094 0.000 1.255 128 F CB -0.147 38.743 39.000 -0.183 0.000 0.997 128 F HN -0.109 nan 8.300 nan 0.000 0.479 129 L N -1.053 120.146 121.223 -0.039 0.000 2.591 129 L HA -0.062 4.277 4.340 -0.003 0.000 0.228 129 L C 1.639 178.327 176.870 -0.304 0.000 1.133 129 L CA 0.359 55.076 54.840 -0.205 0.000 0.880 129 L CB -0.598 41.431 42.059 -0.050 0.000 1.033 129 L HN 0.240 nan 8.230 nan 0.000 0.450 130 H N -0.900 118.133 119.070 -0.061 0.000 2.750 130 H HA 0.195 4.750 4.556 -0.003 0.000 0.263 130 H C 0.520 175.802 175.328 -0.077 0.000 0.964 130 H CA -0.392 55.628 56.048 -0.047 0.000 1.205 130 H CB 1.141 30.903 29.762 0.001 0.000 1.454 130 H HN 0.119 nan 8.280 nan 0.000 0.503 131 I N 2.235 122.781 120.570 -0.039 0.000 2.710 131 I HA -0.135 4.033 4.170 -0.003 0.000 0.286 131 I C 1.340 177.391 176.117 -0.110 0.000 1.181 131 I CA 0.427 61.682 61.300 -0.074 0.000 1.430 131 I CB 0.728 38.662 38.000 -0.110 0.000 1.367 131 I HN 0.007 nan 8.210 nan 0.000 0.577 132 D N 4.706 125.079 120.400 -0.045 0.000 2.355 132 D HA -0.011 4.628 4.640 -0.003 0.000 0.218 132 D C 1.814 178.081 176.300 -0.055 0.000 1.004 132 D CA 0.868 54.847 54.000 -0.035 0.000 0.880 132 D CB 0.273 41.092 40.800 0.031 0.000 0.911 132 D HN 0.486 nan 8.370 nan 0.000 0.528 133 R N -0.214 120.244 120.500 -0.070 0.000 2.096 133 R HA 0.014 4.352 4.340 -0.003 0.000 0.235 133 R C 0.518 176.751 176.300 -0.112 0.000 1.127 133 R CA 0.576 56.632 56.100 -0.074 0.000 0.968 133 R CB -0.110 30.044 30.300 -0.244 0.000 0.861 133 R HN 0.266 nan 8.270 nan 0.000 0.440 134 I N 2.517 122.968 120.570 -0.198 0.000 2.416 134 I HA -0.036 4.132 4.170 -0.003 0.000 0.288 134 I C 0.350 176.368 176.117 -0.166 0.000 1.051 134 I CA -0.469 60.698 61.300 -0.222 0.000 1.375 134 I CB 0.548 38.310 38.000 -0.397 0.000 1.407 134 I HN -0.007 nan 8.210 nan 0.000 0.516 135 N N 6.054 124.691 118.700 -0.105 0.000 2.440 135 N HA 0.035 4.774 4.740 -0.003 0.000 0.265 135 N C 0.407 175.896 175.510 -0.034 0.000 1.239 135 N CA 0.547 53.574 53.050 -0.039 0.000 0.909 135 N CB 0.486 38.975 38.487 0.004 0.000 1.066 135 N HN 0.436 nan 8.380 nan 0.000 0.474 136 R N 2.835 123.303 120.500 -0.053 0.000 2.472 136 R HA 0.116 4.454 4.340 -0.003 0.000 0.279 136 R C -0.059 176.088 176.300 -0.254 0.000 0.953 136 R CA 0.126 56.149 56.100 -0.128 0.000 1.088 136 R CB 0.397 30.535 30.300 -0.270 0.000 1.197 136 R HN 0.583 nan 8.270 nan 0.000 0.536 137 Y N -0.138 120.172 120.300 0.015 0.000 2.658 137 Y HA 0.489 5.038 4.550 -0.003 0.000 0.276 137 Y C 0.526 176.426 175.900 -0.001 0.000 1.167 137 Y CA -0.506 57.588 58.100 -0.011 0.000 1.230 137 Y CB 0.926 39.353 38.460 -0.053 0.000 1.144 137 Y HN 0.003 nan 8.280 nan 0.000 0.529 138 A N -0.688 122.207 122.820 0.124 0.000 2.568 138 A HA 0.528 4.846 4.320 -0.003 0.000 0.291 138 A C 0.398 178.064 177.584 0.136 0.000 1.159 138 A CA -0.545 51.548 52.037 0.093 0.000 0.679 138 A CB 0.969 20.018 19.000 0.082 0.000 1.285 138 A HN 0.018 nan 8.150 nan 0.000 0.428 139 E N 0.503 120.769 120.200 0.109 0.000 2.072 139 E HA -0.002 4.346 4.350 -0.003 0.000 0.190 139 E C 0.252 176.996 176.600 0.239 0.000 0.982 139 E CA 1.449 57.960 56.400 0.186 0.000 0.803 139 E CB -0.023 29.724 29.700 0.079 0.000 0.755 139 E HN 0.478 nan 8.360 nan 0.000 0.453 140 K N -0.559 119.913 120.400 0.120 0.000 2.249 140 K HA 0.268 4.586 4.320 -0.003 0.000 0.280 140 K C 0.800 177.428 176.600 0.046 0.000 1.033 140 K CA 0.307 56.635 56.287 0.069 0.000 0.946 140 K CB 1.450 33.974 32.500 0.040 0.000 1.005 140 K HN 0.226 nan 8.250 nan 0.000 0.469 141 G N 0.908 109.706 108.800 -0.004 0.000 2.712 141 G HA2 0.034 3.992 3.960 -0.003 0.000 0.212 141 G HA3 0.034 3.992 3.960 -0.003 0.000 0.212 141 G C 0.944 175.827 174.900 -0.028 0.000 1.142 141 G CA 0.435 45.503 45.100 -0.052 0.000 0.789 141 G HN 0.908 nan 8.290 nan 0.000 0.535 142 G N -0.797 108.005 108.800 0.004 0.000 2.168 142 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.263 142 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.263 142 G C 0.184 175.105 174.900 0.035 0.000 0.977 142 G CA 0.676 45.789 45.100 0.023 0.000 0.659 142 G HN 0.538 nan 8.290 nan 0.000 0.533 143 L N 0.945 122.185 121.223 0.028 0.000 2.370 143 L HA 0.551 4.889 4.340 -0.003 0.000 0.266 143 L C -2.009 174.902 176.870 0.068 0.000 1.002 143 L CA -2.607 52.275 54.840 0.070 0.000 0.818 143 L CB 2.668 44.761 42.059 0.056 0.000 1.325 143 L HN -0.131 nan 8.230 nan 0.000 0.418 144 P HA 0.065 nan 4.420 nan 0.000 0.274 144 P C -0.021 177.290 177.300 0.018 0.000 1.237 144 P CA -0.338 62.767 63.100 0.008 0.000 0.793 144 P CB 1.022 32.675 31.700 -0.078 0.000 0.977 145 A N 1.773 124.571 122.820 -0.038 0.000 2.178 145 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 145 A C 1.857 179.498 177.584 0.094 0.000 1.157 145 A CA 1.555 53.586 52.037 -0.011 0.000 0.689 145 A CB -1.689 16.996 19.000 -0.525 0.000 0.787 145 A HN 0.586 nan 8.150 nan 0.000 0.465 146 T N -0.754 113.835 114.554 0.060 0.000 2.897 146 T HA -0.200 4.149 4.350 -0.003 0.000 0.271 146 T C 1.711 176.501 174.700 0.149 0.000 1.084 146 T CA 1.432 63.623 62.100 0.152 0.000 1.123 146 T CB -0.804 67.781 68.868 -0.471 0.000 0.865 146 T HN 0.637 nan 8.240 nan 0.000 0.496 147 C N 0.112 119.501 119.300 0.149 0.000 2.410 147 C HA -0.104 4.354 4.460 -0.003 0.000 0.281 147 C C 2.223 177.109 174.990 -0.173 0.000 1.318 147 C CA -0.128 58.981 59.018 0.151 0.000 1.776 147 C CB -1.618 26.296 27.740 0.289 0.000 1.942 147 C HN 0.732 nan 8.230 nan 0.000 0.508 148 W N 0.960 122.277 121.300 0.028 0.000 2.519 148 W HA -0.020 4.639 4.660 -0.003 0.000 0.266 148 W C 2.267 178.763 176.519 -0.040 0.000 1.253 148 W CA 0.869 58.177 57.345 -0.062 0.000 1.274 148 W CB -0.714 28.894 29.460 0.246 0.000 1.114 148 W HN 0.377 nan 8.180 nan 0.000 0.596 149 N N 0.090 118.945 118.700 0.259 0.000 2.069 149 N HA -0.212 4.526 4.740 -0.003 0.000 0.196 149 N C 0.626 176.148 175.510 0.021 0.000 1.024 149 N CA 1.972 55.133 53.050 0.186 0.000 0.869 149 N CB -0.428 38.196 38.487 0.228 0.000 1.035 149 N HN -0.025 nan 8.380 nan 0.000 0.434 150 C N -0.013 119.247 119.300 -0.067 0.000 2.469 150 C HA 0.429 4.888 4.460 -0.003 0.000 0.298 150 C C 0.948 175.827 174.990 -0.184 0.000 1.436 150 C CA -0.709 58.225 59.018 -0.141 0.000 1.783 150 C CB -0.588 27.042 27.740 -0.183 0.000 2.726 150 C HN 0.304 nan 8.230 nan 0.000 0.541 151 K N 0.099 120.409 120.400 -0.150 0.000 2.502 151 K HA 0.199 4.517 4.320 -0.003 0.000 0.211 151 K C 0.399 176.973 176.600 -0.042 0.000 1.259 151 K CA 0.516 56.715 56.287 -0.146 0.000 0.983 151 K CB 0.936 33.246 32.500 -0.316 0.000 1.054 151 K HN 0.362 nan 8.250 nan 0.000 0.572 152 T N 1.462 115.985 114.554 -0.052 0.000 3.097 152 T HA 0.238 4.586 4.350 -0.003 0.000 0.332 152 T C -2.636 171.938 174.700 -0.210 0.000 1.269 152 T CA -1.253 60.793 62.100 -0.090 0.000 1.076 152 T CB 1.833 70.663 68.868 -0.064 0.000 1.209 152 T HN -0.227 nan 8.240 nan 0.000 0.474 153 P HA 0.030 nan 4.420 nan 0.000 0.230 153 P C 1.066 178.116 177.300 -0.418 0.000 1.158 153 P CA 0.481 63.434 63.100 -0.246 0.000 0.769 153 P CB 0.256 31.868 31.700 -0.146 0.000 0.807 154 K N -0.373 119.650 120.400 -0.630 0.000 2.360 154 K HA -0.062 4.256 4.320 -0.003 0.000 0.201 154 K C 2.052 177.863 176.600 -1.315 0.000 1.046 154 K CA 0.882 56.498 56.287 -1.119 0.000 0.940 154 K CB -0.634 30.931 32.500 -1.558 0.000 0.748 154 K HN -0.081 nan 8.250 nan 0.000 0.465 155 M N -0.376 118.717 119.600 -0.845 0.000 2.195 155 M HA -0.200 4.279 4.480 -0.003 0.000 0.260 155 M C 1.857 177.817 176.300 -0.566 0.000 1.066 155 M CA 1.678 56.598 55.300 -0.632 0.000 1.089 155 M CB -0.554 31.834 32.600 -0.353 0.000 1.377 155 M HN 0.299 nan 8.290 nan 0.000 0.411 156 M N -0.613 118.711 119.600 -0.460 0.000 2.156 156 M HA -0.178 4.300 4.480 -0.003 0.000 0.264 156 M C 1.907 178.012 176.300 -0.325 0.000 1.067 156 M CA 1.493 56.594 55.300 -0.331 0.000 1.131 156 M CB -0.294 32.164 32.600 -0.236 0.000 1.368 156 M HN 0.242 nan 8.290 nan 0.000 0.416 157 E N -0.497 119.468 120.200 -0.392 0.000 2.077 157 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 157 E C 1.864 178.364 176.600 -0.168 0.000 0.989 157 E CA 1.193 57.426 56.400 -0.279 0.000 0.800 157 E CB -0.163 29.342 29.700 -0.325 0.000 0.746 157 E HN 0.551 nan 8.360 nan 0.000 0.452 158 W N 0.468 121.498 121.300 -0.450 0.000 2.388 158 W HA -0.072 4.586 4.660 -0.003 0.000 0.294 158 W C 2.178 178.305 176.519 -0.653 0.000 1.212 158 W CA 0.345 57.350 57.345 -0.568 0.000 1.271 158 W CB -0.990 27.911 29.460 -0.932 0.000 1.126 158 W HN -0.052 nan 8.180 nan 0.000 0.535 159 V N 0.348 119.922 119.914 -0.567 0.000 2.488 159 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 159 V C 2.344 178.301 176.094 -0.228 0.000 1.046 159 V CA 1.870 63.865 62.300 -0.507 0.000 1.053 159 V CB -0.730 30.764 31.823 -0.549 0.000 0.679 159 V HN 0.042 nan 8.190 nan 0.000 0.458 160 K N 0.408 120.699 120.400 -0.182 0.000 2.074 160 K HA -0.296 4.022 4.320 -0.003 0.000 0.209 160 K C 2.096 178.661 176.600 -0.058 0.000 1.048 160 K CA 2.265 58.491 56.287 -0.101 0.000 0.926 160 K CB -0.046 32.395 32.500 -0.098 0.000 0.713 160 K HN 0.452 nan 8.250 nan 0.000 0.444 161 E N -0.425 119.752 120.200 -0.038 0.000 2.086 161 E HA 0.008 4.356 4.350 -0.003 0.000 0.190 161 E C 1.204 177.815 176.600 0.019 0.000 0.975 161 E CA 1.505 57.913 56.400 0.012 0.000 0.813 161 E CB 0.207 29.948 29.700 0.069 0.000 0.768 161 E HN 0.214 nan 8.360 nan 0.000 0.457 162 S N -0.499 115.213 115.700 0.020 0.000 2.512 162 S HA 0.386 4.854 4.470 -0.003 0.000 0.216 162 S C 0.919 175.526 174.600 0.011 0.000 1.006 162 S CA 0.091 58.316 58.200 0.043 0.000 0.915 162 S CB 0.467 63.743 63.200 0.127 0.000 0.824 162 S HN 0.569 nan 8.310 nan 0.000 0.497 163 G N 2.951 111.732 108.800 -0.031 0.000 2.596 163 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.295 163 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.295 163 G C 0.157 175.057 174.900 0.001 0.000 1.240 163 G CA 0.578 45.669 45.100 -0.015 0.000 0.985 163 G HN 0.346 nan 8.290 nan 0.000 0.555 164 D N 1.061 121.522 120.400 0.102 0.000 2.263 164 D HA -0.019 4.620 4.640 -0.003 0.000 0.208 164 D C 2.452 178.874 176.300 0.204 0.000 0.971 164 D CA 1.719 55.858 54.000 0.232 0.000 0.867 164 D CB -0.897 40.026 40.800 0.205 0.000 0.929 164 D HN 0.707 nan 8.370 nan 0.000 0.492 165 G N -0.046 108.812 108.800 0.097 0.000 2.509 165 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.218 165 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.218 165 G C 1.349 176.264 174.900 0.026 0.000 1.124 165 G CA -0.034 45.108 45.100 0.071 0.000 0.776 165 G HN 0.248 nan 8.290 nan 0.000 0.547 166 F N 0.681 120.491 119.950 -0.233 0.000 2.102 166 F HA -0.075 4.450 4.527 -0.003 0.000 0.298 166 F C 2.327 177.983 175.800 -0.241 0.000 1.105 166 F CA 1.510 59.303 58.000 -0.346 0.000 1.239 166 F CB -0.295 38.288 39.000 -0.695 0.000 0.991 166 F HN 0.251 nan 8.300 nan 0.000 0.474 167 W N 0.377 121.694 121.300 0.027 0.000 2.338 167 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 167 W C 2.452 178.848 176.519 -0.206 0.000 1.212 167 W CA 1.203 58.487 57.345 -0.102 0.000 1.264 167 W CB -1.018 28.438 29.460 -0.006 0.000 1.142 167 W HN 0.092 nan 8.180 nan 0.000 0.512 168 A N -0.072 122.803 122.820 0.092 0.000 2.251 168 A HA 0.112 4.430 4.320 -0.003 0.000 0.209 168 A C 0.812 178.379 177.584 -0.028 0.000 1.187 168 A CA -0.077 51.983 52.037 0.038 0.000 0.823 168 A CB -0.525 18.521 19.000 0.077 0.000 0.846 168 A HN 0.105 nan 8.150 nan 0.000 0.486 169 K N 0.679 121.014 120.400 -0.109 0.000 2.397 169 K HA 0.104 4.422 4.320 -0.003 0.000 0.265 169 K C -0.305 176.245 176.600 -0.082 0.000 0.982 169 K CA 0.088 56.303 56.287 -0.121 0.000 0.931 169 K CB 0.289 32.681 32.500 -0.179 0.000 0.943 169 K HN 0.378 nan 8.250 nan 0.000 0.501 170 D N 0.477 120.837 120.400 -0.066 0.000 2.345 170 D HA -0.036 4.602 4.640 -0.003 0.000 0.247 170 D C 0.939 177.254 176.300 0.025 0.000 1.108 170 D CA -0.073 53.913 54.000 -0.024 0.000 0.894 170 D CB 1.241 42.024 40.800 -0.028 0.000 1.203 170 D HN 0.178 nan 8.370 nan 0.000 0.430 171 V N 3.952 123.913 119.914 0.078 0.000 2.324 171 V HA -0.258 3.861 4.120 -0.003 0.000 0.250 171 V C 1.439 177.698 176.094 0.275 0.000 1.060 171 V CA 1.948 64.384 62.300 0.227 0.000 1.042 171 V CB -0.597 31.267 31.823 0.067 0.000 0.650 171 V HN 0.606 nan 8.190 nan 0.000 0.450 172 N N -0.002 118.698 118.700 -0.001 0.000 2.512 172 N HA -0.088 4.651 4.740 -0.003 0.000 0.183 172 N C 1.647 177.055 175.510 -0.169 0.000 1.073 172 N CA 0.897 53.833 53.050 -0.190 0.000 0.911 172 N CB -0.240 38.081 38.487 -0.278 0.000 0.964 172 N HN 0.636 nan 8.380 nan 0.000 0.447 173 E N -0.832 119.261 120.200 -0.177 0.000 2.209 173 E HA -0.139 4.209 4.350 -0.003 0.000 0.196 173 E C 0.271 176.457 176.600 -0.690 0.000 0.993 173 E CA 0.899 57.023 56.400 -0.461 0.000 0.819 173 E CB -0.085 29.165 29.700 -0.750 0.000 0.745 173 E HN 0.452 nan 8.360 nan 0.000 0.477 174 F N -0.258 119.503 119.950 -0.315 0.000 2.682 174 F HA 0.195 4.720 4.527 -0.003 0.000 0.308 174 F C 1.997 177.616 175.800 -0.301 0.000 1.093 174 F CA -0.379 57.267 58.000 -0.590 0.000 1.244 174 F CB 0.266 38.369 39.000 -1.495 0.000 1.052 174 F HN -0.112 nan 8.300 nan 0.000 0.573 175 R N 0.795 121.339 120.500 0.073 0.000 2.148 175 R HA -0.105 4.234 4.340 -0.003 0.000 0.223 175 R C 0.398 176.766 176.300 0.113 0.000 1.088 175 R CA 1.896 58.097 56.100 0.168 0.000 0.985 175 R CB -0.654 29.558 30.300 -0.146 0.000 0.880 175 R HN 0.221 nan 8.270 nan 0.000 0.451 176 D N 0.469 120.923 120.400 0.090 0.000 2.342 176 D HA 0.023 4.661 4.640 -0.003 0.000 0.221 176 D C 0.127 176.513 176.300 0.143 0.000 1.101 176 D CA -0.043 54.063 54.000 0.177 0.000 0.837 176 D CB 0.285 41.246 40.800 0.269 0.000 0.938 176 D HN 0.282 nan 8.370 nan 0.000 0.508 177 K N 0.349 120.825 120.400 0.127 0.000 2.758 177 K HA 0.384 4.702 4.320 -0.003 0.000 0.208 177 K C -0.453 176.308 176.600 0.269 0.000 1.091 177 K CA -0.289 56.095 56.287 0.161 0.000 1.059 177 K CB 1.146 33.705 32.500 0.098 0.000 0.801 177 K HN 0.123 nan 8.250 nan 0.000 0.470 178 I N -0.260 120.465 120.570 0.259 0.000 2.841 178 I HA 0.166 4.334 4.170 -0.003 0.000 0.298 178 I C -1.748 174.564 176.117 0.325 0.000 1.304 178 I CA -0.687 60.805 61.300 0.321 0.000 1.019 178 I CB 2.324 40.497 38.000 0.288 0.000 1.282 178 I HN -0.067 nan 8.210 nan 0.000 0.432 179 D N 6.791 127.433 120.400 0.403 0.000 2.347 179 D HA 0.151 4.789 4.640 -0.003 0.000 0.235 179 D C 0.843 177.234 176.300 0.152 0.000 1.149 179 D CA -0.162 53.925 54.000 0.145 0.000 0.850 179 D CB 1.540 42.255 40.800 -0.142 0.000 1.061 179 D HN 0.689 nan 8.370 nan 0.000 0.487 180 M N 3.845 123.548 119.600 0.172 0.000 2.260 180 M HA -0.204 4.274 4.480 -0.003 0.000 0.261 180 M C 1.528 177.913 176.300 0.140 0.000 1.066 180 M CA 1.601 57.014 55.300 0.189 0.000 1.082 180 M CB 0.295 33.005 32.600 0.184 0.000 1.388 180 M HN 0.246 nan 8.290 nan 0.000 0.419 181 K N -1.216 119.236 120.400 0.086 0.000 2.240 181 K HA -0.026 4.292 4.320 -0.003 0.000 0.202 181 K C 1.264 177.903 176.600 0.065 0.000 1.053 181 K CA 0.795 57.126 56.287 0.073 0.000 0.973 181 K CB 0.107 32.644 32.500 0.062 0.000 0.924 181 K HN 0.140 nan 8.250 nan 0.000 0.477 182 D N 0.054 120.428 120.400 -0.044 0.000 2.317 182 D HA -0.039 4.600 4.640 -0.003 0.000 0.211 182 D C 0.705 176.928 176.300 -0.128 0.000 0.966 182 D CA 1.042 54.969 54.000 -0.122 0.000 0.876 182 D CB 0.232 40.856 40.800 -0.293 0.000 0.927 182 D HN 0.308 nan 8.370 nan 0.000 0.519 183 H N -1.633 117.483 119.070 0.077 0.000 2.672 183 H HA 0.203 4.757 4.556 -0.003 0.000 0.277 183 H C 0.355 175.705 175.328 0.037 0.000 1.074 183 H CA -0.197 55.867 56.048 0.027 0.000 1.173 183 H CB 0.628 30.379 29.762 -0.019 0.000 1.558 183 H HN -0.072 nan 8.280 nan 0.000 0.539 184 T N 0.378 115.037 114.554 0.175 0.000 2.701 184 T HA 0.104 4.452 4.350 -0.003 0.000 0.303 184 T C 0.828 175.585 174.700 0.095 0.000 1.030 184 T CA -0.649 61.535 62.100 0.141 0.000 1.010 184 T CB 1.106 70.064 68.868 0.149 0.000 1.007 184 T HN 0.112 nan 8.240 nan 0.000 0.532 185 I N 2.067 122.657 120.570 0.032 0.000 3.015 185 I HA 0.222 4.390 4.170 -0.003 0.000 0.309 185 I C 1.188 177.354 176.117 0.082 0.000 1.229 185 I CA 0.762 62.030 61.300 -0.055 0.000 1.430 185 I CB -0.929 36.933 38.000 -0.230 0.000 1.347 185 I HN 0.917 nan 8.210 nan 0.000 0.544 186 G N 3.953 112.754 108.800 0.001 0.000 2.650 186 G HA2 0.256 4.214 3.960 -0.003 0.000 0.310 186 G HA3 0.256 4.214 3.960 -0.003 0.000 0.310 186 G C 0.491 175.289 174.900 -0.170 0.000 1.270 186 G CA -0.053 45.036 45.100 -0.018 0.000 0.810 186 G HN 0.567 nan 8.290 nan 0.000 0.493 187 C N 0.715 119.778 119.300 -0.395 0.000 2.376 187 C HA 0.034 4.492 4.460 -0.003 0.000 0.275 187 C C 3.377 178.123 174.990 -0.408 0.000 1.200 187 C CA 1.935 60.592 59.018 -0.603 0.000 1.756 187 C CB -1.524 25.214 27.740 -1.670 0.000 2.050 187 C HN 0.875 nan 8.230 nan 0.000 0.460 188 A N 0.272 122.901 122.820 -0.317 0.000 2.121 188 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 188 A C 2.081 179.611 177.584 -0.089 0.000 1.154 188 A CA 1.976 53.976 52.037 -0.062 0.000 0.679 188 A CB -0.907 18.146 19.000 0.089 0.000 0.795 188 A HN 0.628 nan 8.150 nan 0.000 0.458 189 T N -1.013 113.460 114.554 -0.136 0.000 2.699 189 T HA -0.198 4.150 4.350 -0.003 0.000 0.268 189 T C 1.537 176.136 174.700 -0.168 0.000 1.036 189 T CA 1.904 63.909 62.100 -0.158 0.000 1.147 189 T CB -0.391 68.357 68.868 -0.200 0.000 0.862 189 T HN 0.631 nan 8.240 nan 0.000 0.446 190 C N -0.529 118.650 119.300 -0.201 0.000 3.403 190 C HA 0.311 4.769 4.460 -0.003 0.000 0.317 190 C C 0.507 175.261 174.990 -0.394 0.000 1.346 190 C CA -0.746 58.093 59.018 -0.297 0.000 1.743 190 C CB -0.262 27.251 27.740 -0.379 0.000 2.308 190 C HN 0.497 nan 8.230 nan 0.000 0.675 191 H N 1.303 120.318 119.070 -0.091 0.000 2.495 191 H HA 0.234 4.789 4.556 -0.003 0.000 0.348 191 H C -0.963 174.370 175.328 0.007 0.000 1.113 191 H CA -0.178 55.832 56.048 -0.062 0.000 1.195 191 H CB 1.071 30.753 29.762 -0.133 0.000 1.521 191 H HN 0.236 nan 8.280 nan 0.000 0.509 192 D N 4.796 125.293 120.400 0.162 0.000 2.412 192 D HA -0.022 4.617 4.640 -0.003 0.000 0.257 192 D C -1.468 174.954 176.300 0.204 0.000 1.217 192 D CA -1.104 52.982 54.000 0.144 0.000 0.897 192 D CB 1.410 42.276 40.800 0.111 0.000 1.132 192 D HN 0.294 nan 8.370 nan 0.000 0.493 193 P HA -0.142 nan 4.420 nan 0.000 0.225 193 P C 0.924 178.295 177.300 0.118 0.000 1.148 193 P CA 1.032 64.291 63.100 0.265 0.000 0.779 193 P CB 0.402 32.200 31.700 0.162 0.000 0.780 194 Q N -0.521 119.340 119.800 0.101 0.000 2.089 194 Q HA -0.018 4.321 4.340 -0.003 0.000 0.195 194 Q C 1.960 178.040 176.000 0.134 0.000 0.963 194 Q CA 1.998 57.852 55.803 0.086 0.000 0.834 194 Q CB -0.449 28.324 28.738 0.059 0.000 0.906 194 Q HN 0.345 nan 8.270 nan 0.000 0.452 195 T N -3.177 111.464 114.554 0.146 0.000 2.985 195 T HA 0.169 4.517 4.350 -0.003 0.000 0.254 195 T C 0.986 175.810 174.700 0.207 0.000 1.021 195 T CA -0.152 62.058 62.100 0.184 0.000 0.957 195 T CB 0.470 69.426 68.868 0.147 0.000 1.047 195 T HN 0.057 nan 8.240 nan 0.000 0.511 196 M N 0.063 119.738 119.600 0.126 0.000 2.872 196 M HA -0.123 4.355 4.480 -0.003 0.000 0.183 196 M C -0.509 175.899 176.300 0.181 0.000 0.631 196 M CA 0.643 55.937 55.300 -0.010 0.000 0.672 196 M CB -2.237 30.053 32.600 -0.517 0.000 2.432 196 M HN 0.407 nan 8.290 nan 0.000 0.376 197 E N 1.170 121.483 120.200 0.189 0.000 2.415 197 E HA 0.312 4.660 4.350 -0.003 0.000 0.262 197 E C 0.370 177.052 176.600 0.135 0.000 1.038 197 E CA -0.235 56.267 56.400 0.171 0.000 0.921 197 E CB 0.653 30.430 29.700 0.128 0.000 0.950 197 E HN 0.475 nan 8.360 nan 0.000 0.438 198 L N 2.994 124.260 121.223 0.071 0.000 2.456 198 L HA 0.112 4.451 4.340 -0.003 0.000 0.272 198 L C 1.077 177.924 176.870 -0.038 0.000 1.189 198 L CA 0.615 55.422 54.840 -0.055 0.000 0.846 198 L CB 0.242 42.271 42.059 -0.051 0.000 1.111 198 L HN 0.178 nan 8.230 nan 0.000 0.475 199 R N 2.905 123.352 120.500 -0.087 0.000 2.744 199 R HA 0.582 4.920 4.340 -0.003 0.000 0.279 199 R C -1.223 175.036 176.300 -0.069 0.000 0.977 199 R CA -0.957 55.111 56.100 -0.055 0.000 0.906 199 R CB 2.343 32.614 30.300 -0.048 0.000 1.197 199 R HN 0.473 nan 8.270 nan 0.000 0.463 200 I N 1.822 122.366 120.570 -0.044 0.000 2.328 200 I HA 0.111 4.279 4.170 -0.003 0.000 0.287 200 I C 1.403 177.489 176.117 -0.052 0.000 1.012 200 I CA -0.004 61.268 61.300 -0.048 0.000 1.195 200 I CB 1.891 39.877 38.000 -0.023 0.000 1.350 200 I HN 0.730 nan 8.210 nan 0.000 0.464 201 T N -0.027 114.485 114.554 -0.070 0.000 3.065 201 T HA 0.042 4.391 4.350 -0.003 0.000 0.252 201 T C 0.983 175.638 174.700 -0.074 0.000 1.099 201 T CA -0.207 61.847 62.100 -0.077 0.000 1.063 201 T CB 0.109 68.919 68.868 -0.097 0.000 0.948 201 T HN 0.430 nan 8.240 nan 0.000 0.506 202 S N 1.082 116.742 115.700 -0.068 0.000 2.498 202 S HA 0.222 4.690 4.470 -0.003 0.000 0.281 202 S C 1.406 175.955 174.600 -0.084 0.000 1.265 202 S CA -0.614 57.547 58.200 -0.065 0.000 1.071 202 S CB 0.381 63.553 63.200 -0.047 0.000 0.894 202 S HN 0.221 nan 8.310 nan 0.000 0.491 203 V N 8.085 127.960 119.914 -0.066 0.000 2.261 203 V HA -0.053 4.065 4.120 -0.003 0.000 0.246 203 V C -0.549 175.394 176.094 -0.251 0.000 1.047 203 V CA 1.628 63.879 62.300 -0.082 0.000 1.015 203 V CB -1.471 30.402 31.823 0.083 0.000 0.642 203 V HN 0.746 nan 8.190 nan 0.000 0.446 204 P HA -0.120 nan 4.420 nan 0.000 0.217 204 P C 1.966 178.713 177.300 -0.922 0.000 1.151 204 P CA 1.171 63.774 63.100 -0.829 0.000 0.828 204 P CB -0.006 30.935 31.700 -1.265 0.000 0.788 205 L N 0.038 120.879 121.223 -0.638 0.000 2.083 205 L HA -0.087 4.251 4.340 -0.003 0.000 0.209 205 L C 2.213 179.040 176.870 -0.072 0.000 1.083 205 L CA 2.157 56.870 54.840 -0.212 0.000 0.752 205 L CB -1.657 40.438 42.059 0.060 0.000 0.899 205 L HN -0.076 nan 8.230 nan 0.000 0.433 206 T N -0.575 113.915 114.554 -0.106 0.000 2.708 206 T HA -0.170 4.179 4.350 -0.003 0.000 0.266 206 T C 1.470 176.127 174.700 -0.072 0.000 1.037 206 T CA 1.519 63.584 62.100 -0.060 0.000 1.146 206 T CB -0.378 68.453 68.868 -0.062 0.000 0.865 206 T HN 0.380 nan 8.240 nan 0.000 0.435 207 D N 0.184 120.503 120.400 -0.135 0.000 2.104 207 D HA -0.110 4.528 4.640 -0.003 0.000 0.194 207 D C 1.716 177.963 176.300 -0.089 0.000 0.994 207 D CA 1.148 55.069 54.000 -0.132 0.000 0.830 207 D CB -0.546 40.130 40.800 -0.207 0.000 0.959 207 D HN 0.501 nan 8.370 nan 0.000 0.452 208 Y N 1.266 121.454 120.300 -0.186 0.000 2.145 208 Y HA -0.180 4.369 4.550 -0.003 0.000 0.286 208 Y C 2.260 178.189 175.900 0.048 0.000 1.145 208 Y CA 1.358 59.424 58.100 -0.056 0.000 1.148 208 Y CB -0.334 38.115 38.460 -0.017 0.000 0.981 208 Y HN -0.091 nan 8.280 nan 0.000 0.507 209 L N -1.046 120.164 121.223 -0.022 0.000 2.017 209 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 209 L C 2.390 179.189 176.870 -0.119 0.000 1.073 209 L CA 1.205 56.010 54.840 -0.058 0.000 0.745 209 L CB -0.823 41.281 42.059 0.074 0.000 0.894 209 L HN 0.126 nan 8.230 nan 0.000 0.432 210 V N -0.037 119.826 119.914 -0.085 0.000 2.332 210 V HA -0.318 3.801 4.120 -0.003 0.000 0.248 210 V C 2.723 178.758 176.094 -0.098 0.000 1.055 210 V CA 2.102 64.359 62.300 -0.073 0.000 1.038 210 V CB -0.799 30.993 31.823 -0.052 0.000 0.651 210 V HN 0.684 nan 8.190 nan 0.000 0.450 211 S N -0.457 115.159 115.700 -0.140 0.000 2.440 211 S HA -0.228 4.240 4.470 -0.003 0.000 0.238 211 S C 1.672 176.174 174.600 -0.163 0.000 1.010 211 S CA 1.186 59.305 58.200 -0.136 0.000 0.972 211 S CB -0.304 62.819 63.200 -0.129 0.000 0.774 211 S HN 0.628 nan 8.310 nan 0.000 0.501 212 Q N 0.404 120.065 119.800 -0.231 0.000 2.319 212 Q HA 0.290 4.628 4.340 -0.003 0.000 0.202 212 Q C 1.314 177.269 176.000 -0.074 0.000 0.896 212 Q CA 0.565 56.264 55.803 -0.173 0.000 0.942 212 Q CB 0.145 28.734 28.738 -0.249 0.000 1.083 212 Q HN 0.786 nan 8.270 nan 0.000 0.510 213 G N 1.733 110.496 108.800 -0.062 0.000 2.176 213 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.252 213 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.252 213 G C -0.094 174.799 174.900 -0.012 0.000 1.024 213 G CA 0.326 45.409 45.100 -0.027 0.000 0.755 213 G HN 0.225 nan 8.290 nan 0.000 0.507 214 K N 0.253 120.644 120.400 -0.016 0.000 2.156 214 K HA 0.369 4.687 4.320 -0.003 0.000 0.271 214 K C -0.749 175.858 176.600 0.012 0.000 0.995 214 K CA -0.829 55.466 56.287 0.012 0.000 0.890 214 K CB 1.156 33.676 32.500 0.035 0.000 1.073 214 K HN 0.099 nan 8.250 nan 0.000 0.454 215 D N 3.910 124.323 120.400 0.022 0.000 2.339 215 D HA 0.118 4.756 4.640 -0.003 0.000 0.241 215 D C -1.855 174.461 176.300 0.027 0.000 1.183 215 D CA -2.333 51.679 54.000 0.019 0.000 0.859 215 D CB 1.394 42.206 40.800 0.020 0.000 1.067 215 D HN 0.156 nan 8.370 nan 0.000 0.484 216 P HA -0.073 nan 4.420 nan 0.000 0.225 216 P C 0.760 178.074 177.300 0.023 0.000 1.148 216 P CA 0.815 63.930 63.100 0.026 0.000 0.779 216 P CB 0.339 32.046 31.700 0.013 0.000 0.780 217 K N -0.770 119.643 120.400 0.021 0.000 2.393 217 K HA 0.123 4.442 4.320 -0.003 0.000 0.193 217 K C 0.667 177.286 176.600 0.031 0.000 1.026 217 K CA 0.537 56.838 56.287 0.023 0.000 1.064 217 K CB 0.505 33.016 32.500 0.019 0.000 0.833 217 K HN 0.136 nan 8.250 nan 0.000 0.521 218 K N 1.086 121.506 120.400 0.034 0.000 2.972 218 K HA 0.289 4.607 4.320 -0.003 0.000 0.209 218 K C -0.209 176.418 176.600 0.046 0.000 1.128 218 K CA -0.120 56.190 56.287 0.038 0.000 1.024 218 K CB 0.671 33.191 32.500 0.033 0.000 0.754 218 K HN 0.014 nan 8.250 nan 0.000 0.454 219 L N 2.378 123.632 121.223 0.051 0.000 2.349 219 L HA 0.258 4.596 4.340 -0.003 0.000 0.275 219 L C -1.889 175.020 176.870 0.064 0.000 1.115 219 L CA -1.782 53.096 54.840 0.063 0.000 0.820 219 L CB -0.006 42.096 42.059 0.071 0.000 1.135 219 L HN -0.117 nan 8.230 nan 0.000 0.445 220 P HA -0.015 nan 4.420 nan 0.000 0.267 220 P C 0.186 177.530 177.300 0.073 0.000 1.201 220 P CA -0.263 62.878 63.100 0.069 0.000 0.775 220 P CB 0.579 32.323 31.700 0.073 0.000 0.854 221 R N 2.915 123.458 120.500 0.072 0.000 2.073 221 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 221 R C 1.813 178.159 176.300 0.076 0.000 1.134 221 R CA 2.025 58.169 56.100 0.074 0.000 0.952 221 R CB -1.301 29.047 30.300 0.079 0.000 0.850 221 R HN 0.437 nan 8.270 nan 0.000 0.433 222 N N 0.246 118.994 118.700 0.081 0.000 2.149 222 N HA -0.155 4.583 4.740 -0.003 0.000 0.188 222 N C 1.280 176.856 175.510 0.111 0.000 1.019 222 N CA 1.773 54.877 53.050 0.090 0.000 0.857 222 N CB 0.037 38.579 38.487 0.091 0.000 0.997 222 N HN 0.427 nan 8.380 nan 0.000 0.426 223 E N -0.597 119.674 120.200 0.119 0.000 2.047 223 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 223 E C 1.829 178.506 176.600 0.129 0.000 0.987 223 E CA 0.844 57.336 56.400 0.153 0.000 0.799 223 E CB -0.110 29.680 29.700 0.150 0.000 0.752 223 E HN 0.384 nan 8.360 nan 0.000 0.449 224 M N 0.558 120.210 119.600 0.087 0.000 2.144 224 M HA -0.159 4.319 4.480 -0.003 0.000 0.260 224 M C 1.973 178.283 176.300 0.016 0.000 1.067 224 M CA 1.493 56.822 55.300 0.049 0.000 1.095 224 M CB -0.751 31.872 32.600 0.037 0.000 1.365 224 M HN -0.000 nan 8.290 nan 0.000 0.406 225 R N -0.814 119.697 120.500 0.019 0.000 2.357 225 R HA -0.002 4.336 4.340 -0.003 0.000 0.202 225 R C 1.788 178.035 176.300 -0.088 0.000 1.047 225 R CA 0.794 56.880 56.100 -0.023 0.000 1.034 225 R CB -0.122 30.175 30.300 -0.005 0.000 0.875 225 R HN 0.382 nan 8.270 nan 0.000 0.473 226 A N -0.109 122.670 122.820 -0.067 0.000 1.999 226 A HA 0.136 4.454 4.320 -0.003 0.000 0.200 226 A C 1.796 179.384 177.584 0.006 0.000 1.363 226 A CA -0.170 51.763 52.037 -0.173 0.000 0.844 226 A CB 0.023 18.847 19.000 -0.293 0.000 0.954 226 A HN 0.117 nan 8.150 nan 0.000 0.481 227 L N 0.967 122.237 121.223 0.078 0.000 2.079 227 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 227 L C 2.606 179.439 176.870 -0.063 0.000 1.081 227 L CA 1.556 56.392 54.840 -0.008 0.000 0.752 227 L CB -0.778 41.309 42.059 0.046 0.000 0.896 227 L HN 0.429 nan 8.230 nan 0.000 0.433 228 V N -3.604 116.267 119.914 -0.071 0.000 2.453 228 V HA -0.312 3.806 4.120 -0.003 0.000 0.252 228 V C 2.207 178.217 176.094 -0.140 0.000 1.068 228 V CA 2.009 64.239 62.300 -0.116 0.000 1.070 228 V CB -1.421 30.317 31.823 -0.143 0.000 0.664 228 V HN 0.534 nan 8.190 nan 0.000 0.461 229 C N 1.384 120.604 119.300 -0.132 0.000 2.485 229 C HA 0.329 4.787 4.460 -0.003 0.000 0.278 229 C C 2.921 177.893 174.990 -0.030 0.000 1.356 229 C CA 0.234 59.185 59.018 -0.112 0.000 1.747 229 C CB -1.559 26.058 27.740 -0.204 0.000 2.001 229 C HN 0.654 nan 8.230 nan 0.000 0.501 230 G N 0.455 109.212 108.800 -0.073 0.000 2.708 230 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.210 230 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.210 230 G C 1.507 176.355 174.900 -0.086 0.000 1.141 230 G CA 0.197 45.190 45.100 -0.177 0.000 0.788 230 G HN 0.730 nan 8.290 nan 0.000 0.531 231 Q N -0.877 118.896 119.800 -0.045 0.000 2.224 231 Q HA -0.023 4.315 4.340 -0.003 0.000 0.203 231 Q C 1.937 177.942 176.000 0.007 0.000 0.970 231 Q CA 1.181 56.996 55.803 0.021 0.000 0.865 231 Q CB 0.011 28.721 28.738 -0.046 0.000 0.922 231 Q HN 0.589 nan 8.270 nan 0.000 0.445 232 C N -2.040 117.201 119.300 -0.099 0.000 3.484 232 C HA 0.128 4.586 4.460 -0.003 0.000 0.543 232 C C 0.963 175.772 174.990 -0.302 0.000 1.395 232 C CA -0.494 58.395 59.018 -0.215 0.000 2.412 232 C CB -0.057 27.482 27.740 -0.335 0.000 3.532 232 C HN 0.436 nan 8.230 nan 0.000 0.584 233 H N 2.207 121.187 119.070 -0.149 0.000 2.966 233 H HA 0.393 4.947 4.556 -0.003 0.000 0.217 233 H C -0.031 175.342 175.328 0.076 0.000 1.906 233 H CA 0.775 56.773 56.048 -0.083 0.000 1.351 233 H CB -0.193 29.515 29.762 -0.090 0.000 1.722 233 H HN 0.450 nan 8.280 nan 0.000 0.562 234 V N -1.079 118.942 119.914 0.179 0.000 3.159 234 V HA 0.423 4.541 4.120 -0.003 0.000 0.308 234 V C -0.284 175.918 176.094 0.180 0.000 1.190 234 V CA -1.354 61.019 62.300 0.121 0.000 1.037 234 V CB 2.868 34.493 31.823 -0.330 0.000 1.060 234 V HN 0.211 nan 8.190 nan 0.000 0.437 235 E N 2.105 122.387 120.200 0.137 0.000 2.331 235 E HA 0.634 4.983 4.350 -0.003 0.000 0.272 235 E C -0.944 175.714 176.600 0.098 0.000 1.036 235 E CA 0.029 56.473 56.400 0.073 0.000 0.864 235 E CB 1.076 30.855 29.700 0.131 0.000 1.035 235 E HN 1.074 nan 8.360 nan 0.000 0.408 236 Y N 1.473 121.797 120.300 0.041 0.000 2.670 236 Y HA 0.655 5.203 4.550 -0.003 0.000 0.334 236 Y C -1.654 174.306 175.900 0.099 0.000 1.185 236 Y CA -1.432 56.712 58.100 0.072 0.000 1.053 236 Y CB 0.813 39.340 38.460 0.112 0.000 1.298 236 Y HN 0.578 nan 8.280 nan 0.000 0.459 237 Y N -0.780 119.562 120.300 0.068 0.000 2.689 237 Y HA 0.849 5.397 4.550 -0.003 0.000 0.333 237 Y C -2.339 173.699 175.900 0.230 0.000 1.190 237 Y CA -2.359 55.680 58.100 -0.101 0.000 1.063 237 Y CB 1.316 39.584 38.460 -0.321 0.000 1.294 237 Y HN 0.504 nan 8.280 nan 0.000 0.466 238 F N 1.415 121.587 119.950 0.369 0.000 2.469 238 F HA 0.416 4.941 4.527 -0.003 0.000 0.332 238 F C 0.009 176.021 175.800 0.354 0.000 1.103 238 F CA -1.758 56.379 58.000 0.228 0.000 0.979 238 F CB 1.272 40.447 39.000 0.292 0.000 1.137 238 F HN 0.507 nan 8.300 nan 0.000 0.463 239 N N 1.099 120.014 118.700 0.358 0.000 2.412 239 N HA 0.131 4.869 4.740 -0.003 0.000 0.254 239 N C 0.458 176.192 175.510 0.374 0.000 1.232 239 N CA 0.252 53.518 53.050 0.359 0.000 0.880 239 N CB 0.932 39.520 38.487 0.167 0.000 1.076 239 N HN 0.841 nan 8.380 nan 0.000 0.458 240 G N 1.887 110.918 108.800 0.384 0.000 2.616 240 G HA2 0.192 4.150 3.960 -0.003 0.000 0.268 240 G HA3 0.192 4.150 3.960 -0.003 0.000 0.268 240 G C -1.419 173.593 174.900 0.188 0.000 1.213 240 G CA -0.912 44.346 45.100 0.263 0.000 0.926 240 G HN 0.354 nan 8.290 nan 0.000 0.523 241 P HA -0.055 nan 4.420 nan 0.000 0.219 241 P C 1.616 178.976 177.300 0.099 0.000 1.146 241 P CA 1.883 65.049 63.100 0.109 0.000 0.808 241 P CB 0.170 31.922 31.700 0.087 0.000 0.779 242 T N -6.189 108.427 114.554 0.104 0.000 3.092 242 T HA 0.303 4.651 4.350 -0.003 0.000 0.258 242 T C 1.116 175.877 174.700 0.101 0.000 1.031 242 T CA -0.046 62.107 62.100 0.087 0.000 0.925 242 T CB -0.572 68.338 68.868 0.069 0.000 1.036 242 T HN -0.006 nan 8.240 nan 0.000 0.544 243 M N 0.935 120.616 119.600 0.134 0.000 2.371 243 M HA 0.460 4.938 4.480 -0.003 0.000 0.246 243 M C 1.206 177.584 176.300 0.130 0.000 1.103 243 M CA 0.050 55.444 55.300 0.157 0.000 1.010 243 M CB 0.830 33.577 32.600 0.244 0.000 1.457 243 M HN 0.587 nan 8.290 nan 0.000 0.486 244 G N -0.003 108.858 108.800 0.102 0.000 2.260 244 G HA2 -0.018 3.941 3.960 -0.003 0.000 0.250 244 G HA3 -0.018 3.941 3.960 -0.003 0.000 0.250 244 G C -1.204 173.739 174.900 0.071 0.000 1.340 244 G CA -1.140 44.005 45.100 0.074 0.000 1.056 244 G HN -0.138 nan 8.290 nan 0.000 0.471 245 V N 1.940 121.885 119.914 0.052 0.000 2.509 245 V HA 0.150 4.269 4.120 -0.003 0.000 0.297 245 V C 1.059 177.197 176.094 0.072 0.000 1.014 245 V CA 0.286 62.630 62.300 0.073 0.000 1.127 245 V CB 0.626 32.499 31.823 0.084 0.000 0.925 245 V HN 0.746 nan 8.190 nan 0.000 0.480 246 N N 5.184 123.950 118.700 0.111 0.000 2.411 246 N HA -0.018 4.720 4.740 -0.003 0.000 0.265 246 N C 0.762 176.345 175.510 0.121 0.000 1.266 246 N CA 0.593 53.716 53.050 0.121 0.000 0.889 246 N CB -0.231 38.327 38.487 0.119 0.000 1.069 246 N HN 0.723 nan 8.380 nan 0.000 0.476 247 K N -0.526 119.940 120.400 0.110 0.000 3.500 247 K HA -0.282 4.036 4.320 -0.003 0.000 0.313 247 K C -0.291 176.211 176.600 -0.163 0.000 1.338 247 K CA 0.841 57.157 56.287 0.049 0.000 0.963 247 K CB -1.010 31.513 32.500 0.038 0.000 1.267 247 K HN 0.643 nan 8.250 nan 0.000 0.448 248 K N 2.037 122.257 120.400 -0.300 0.000 2.448 248 K HA 0.051 4.369 4.320 -0.003 0.000 0.278 248 K C -2.318 173.949 176.600 -0.554 0.000 1.009 248 K CA -1.211 54.562 56.287 -0.858 0.000 0.995 248 K CB 0.568 32.602 32.500 -0.777 0.000 0.917 248 K HN -0.128 nan 8.250 nan 0.000 0.481 249 P HA 0.078 nan 4.420 nan 0.000 0.280 249 P C -1.084 175.921 177.300 -0.492 0.000 1.244 249 P CA -0.326 62.607 63.100 -0.279 0.000 0.784 249 P CB 1.126 32.706 31.700 -0.200 0.000 0.913 250 V N 3.973 123.553 119.914 -0.557 0.000 2.789 250 V HA 0.404 4.522 4.120 -0.003 0.000 0.311 250 V C -0.060 175.758 176.094 -0.459 0.000 1.073 250 V CA -0.669 61.218 62.300 -0.689 0.000 0.921 250 V CB 1.849 33.185 31.823 -0.812 0.000 1.009 250 V HN 0.390 nan 8.190 nan 0.000 0.426 251 F N 4.500 124.079 119.950 -0.617 0.000 2.411 251 F HA 0.372 4.897 4.527 -0.003 0.000 0.355 251 F C -1.684 173.669 175.800 -0.743 0.000 1.117 251 F CA -2.189 55.296 58.000 -0.860 0.000 1.139 251 F CB 1.857 39.778 39.000 -1.798 0.000 1.120 251 F HN 0.318 nan 8.300 nan 0.000 0.493 252 P HA -0.011 nan 4.420 nan 0.000 0.225 252 P C -0.176 176.737 177.300 -0.646 0.000 1.768 252 P CA 0.080 62.582 63.100 -0.995 0.000 0.943 252 P CB -0.271 30.818 31.700 -1.017 0.000 1.936 253 W N 0.377 121.359 121.300 -0.530 0.000 3.220 253 W HA 0.357 5.015 4.660 -0.003 0.000 0.328 253 W C 1.894 178.267 176.519 -0.243 0.000 1.205 253 W CA -0.246 56.868 57.345 -0.386 0.000 1.773 253 W CB -1.153 28.045 29.460 -0.437 0.000 1.086 253 W HN 0.181 nan 8.180 nan 0.000 0.622 254 A N 0.342 123.246 122.820 0.140 0.000 2.019 254 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 254 A C 1.765 179.439 177.584 0.150 0.000 1.164 254 A CA 1.464 53.638 52.037 0.228 0.000 0.644 254 A CB -0.125 19.072 19.000 0.328 0.000 0.805 254 A HN 0.070 nan 8.150 nan 0.000 0.449 255 E N -1.032 119.248 120.200 0.133 0.000 2.472 255 E HA 0.337 4.685 4.350 -0.003 0.000 0.196 255 E C 0.896 177.489 176.600 -0.012 0.000 1.033 255 E CA 0.773 57.221 56.400 0.081 0.000 0.886 255 E CB 0.304 30.077 29.700 0.122 0.000 0.944 255 E HN 0.664 nan 8.360 nan 0.000 0.492 256 G N 0.105 108.821 108.800 -0.139 0.000 2.354 256 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.582 256 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.582 256 G C -0.331 174.333 174.900 -0.394 0.000 1.316 256 G CA -0.726 44.216 45.100 -0.263 0.000 0.995 256 G HN 0.060 nan 8.290 nan 0.000 0.573 257 F N 0.552 120.458 119.950 -0.074 0.000 2.714 257 F HA 0.249 4.774 4.527 -0.003 0.000 0.294 257 F C 1.256 177.034 175.800 -0.037 0.000 1.120 257 F CA 0.093 58.006 58.000 -0.145 0.000 1.398 257 F CB 0.368 39.224 39.000 -0.240 0.000 1.120 257 F HN 0.249 nan 8.300 nan 0.000 0.589 258 D N 1.277 121.726 120.400 0.081 0.000 2.358 258 D HA 0.073 4.711 4.640 -0.003 0.000 0.244 258 D C -1.478 174.701 176.300 -0.203 0.000 1.163 258 D CA -1.658 52.303 54.000 -0.065 0.000 0.945 258 D CB 0.301 41.066 40.800 -0.059 0.000 1.152 258 D HN -0.113 nan 8.370 nan 0.000 0.451 259 P HA -0.151 nan 4.420 nan 0.000 0.216 259 P C 0.939 178.113 177.300 -0.211 0.000 1.150 259 P CA 1.744 64.380 63.100 -0.773 0.000 0.837 259 P CB 0.135 30.841 31.700 -1.656 0.000 0.786 260 A N 0.029 122.804 122.820 -0.075 0.000 1.902 260 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 260 A C 1.983 179.690 177.584 0.206 0.000 1.181 260 A CA 1.979 54.163 52.037 0.244 0.000 0.623 260 A CB -1.319 17.826 19.000 0.242 0.000 0.818 260 A HN 0.116 nan 8.150 nan 0.000 0.443 261 D N -0.253 120.212 120.400 0.108 0.000 2.097 261 D HA -0.142 4.497 4.640 -0.003 0.000 0.195 261 D C 2.024 178.386 176.300 0.103 0.000 0.989 261 D CA 1.428 55.481 54.000 0.089 0.000 0.827 261 D CB -0.385 40.433 40.800 0.030 0.000 0.966 261 D HN 0.477 nan 8.370 nan 0.000 0.456 262 M N -0.536 119.139 119.600 0.124 0.000 2.175 262 M HA -0.154 4.324 4.480 -0.003 0.000 0.264 262 M C 2.221 178.531 176.300 0.017 0.000 1.063 262 M CA 0.950 56.299 55.300 0.081 0.000 1.119 262 M CB -0.241 32.552 32.600 0.323 0.000 1.377 262 M HN 0.013 nan 8.290 nan 0.000 0.415 263 Y N 0.813 121.145 120.300 0.054 0.000 2.181 263 Y HA -0.218 4.330 4.550 -0.003 0.000 0.288 263 Y C 2.592 178.513 175.900 0.034 0.000 1.146 263 Y CA 1.770 59.860 58.100 -0.017 0.000 1.164 263 Y CB -0.216 38.358 38.460 0.190 0.000 0.982 263 Y HN 0.058 nan 8.280 nan 0.000 0.515 264 R N -0.998 119.587 120.500 0.142 0.000 2.083 264 R HA -0.273 4.065 4.340 -0.003 0.000 0.237 264 R C 2.270 178.579 176.300 0.015 0.000 1.137 264 R CA 1.986 58.125 56.100 0.066 0.000 0.951 264 R CB -0.980 29.383 30.300 0.106 0.000 0.851 264 R HN 0.545 nan 8.270 nan 0.000 0.434 265 Y N -0.018 120.219 120.300 -0.105 0.000 2.102 265 Y HA -0.331 4.217 4.550 -0.003 0.000 0.280 265 Y C 1.685 177.497 175.900 -0.146 0.000 1.178 265 Y CA 2.014 60.038 58.100 -0.128 0.000 1.146 265 Y CB -0.338 37.936 38.460 -0.311 0.000 0.968 265 Y HN 0.139 nan 8.280 nan 0.000 0.504 266 Y N 0.296 120.593 120.300 -0.004 0.000 2.571 266 Y HA -0.127 4.421 4.550 -0.003 0.000 0.294 266 Y C 1.963 177.713 175.900 -0.249 0.000 1.141 266 Y CA 0.939 58.930 58.100 -0.181 0.000 1.308 266 Y CB -0.576 37.669 38.460 -0.357 0.000 1.002 266 Y HN 0.243 nan 8.280 nan 0.000 0.551 267 D N -0.230 120.078 120.400 -0.154 0.000 2.183 267 D HA -0.084 4.554 4.640 -0.003 0.000 0.203 267 D C 1.572 177.790 176.300 -0.136 0.000 0.969 267 D CA 1.234 55.138 54.000 -0.159 0.000 0.842 267 D CB 0.083 40.795 40.800 -0.146 0.000 0.957 267 D HN 0.351 nan 8.370 nan 0.000 0.484 268 K N -0.937 119.355 120.400 -0.181 0.000 2.348 268 K HA 0.112 4.430 4.320 -0.003 0.000 0.194 268 K C 0.323 176.600 176.600 -0.539 0.000 1.052 268 K CA 0.201 56.285 56.287 -0.339 0.000 1.004 268 K CB 0.766 33.019 32.500 -0.412 0.000 0.873 268 K HN 0.186 nan 8.250 nan 0.000 0.523 269 H N 0.079 118.980 119.070 -0.282 0.000 2.489 269 H HA 0.531 5.085 4.556 -0.003 0.000 0.343 269 H C 0.199 175.510 175.328 -0.028 0.000 1.086 269 H CA -0.381 55.526 56.048 -0.235 0.000 1.198 269 H CB 2.029 31.482 29.762 -0.516 0.000 1.490 269 H HN 0.312 nan 8.280 nan 0.000 0.504 270 G N 2.062 110.956 108.800 0.158 0.000 2.369 270 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.293 270 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.293 270 G C -1.061 173.909 174.900 0.117 0.000 1.301 270 G CA -0.275 44.971 45.100 0.244 0.000 0.913 270 G HN 0.604 nan 8.290 nan 0.000 0.540 271 D N -1.092 119.350 120.400 0.070 0.000 2.562 271 D HA 0.176 4.814 4.640 -0.003 0.000 0.246 271 D C 0.661 176.958 176.300 -0.006 0.000 1.347 271 D CA -0.311 53.710 54.000 0.035 0.000 0.800 271 D CB -0.281 40.555 40.800 0.059 0.000 1.111 271 D HN 0.503 nan 8.370 nan 0.000 0.508 272 L N 0.921 122.126 121.223 -0.029 0.000 2.456 272 L HA 0.176 4.514 4.340 -0.003 0.000 0.272 272 L C 1.319 178.186 176.870 -0.005 0.000 1.189 272 L CA 0.328 55.146 54.840 -0.037 0.000 0.846 272 L CB 0.937 42.967 42.059 -0.048 0.000 1.111 272 L HN -0.031 nan 8.230 nan 0.000 0.475 273 Q N 1.520 121.317 119.800 -0.005 0.000 2.281 273 Q HA 0.142 4.480 4.340 -0.003 0.000 0.215 273 Q C -0.048 175.964 176.000 0.021 0.000 0.867 273 Q CA -0.249 55.558 55.803 0.007 0.000 0.940 273 Q CB 0.856 29.596 28.738 0.003 0.000 1.111 273 Q HN 0.495 nan 8.270 nan 0.000 0.513 274 V N 2.929 122.858 119.914 0.026 0.000 2.720 274 V HA -0.100 4.018 4.120 -0.003 0.000 0.307 274 V C 0.767 176.934 176.094 0.122 0.000 1.071 274 V CA 0.449 62.783 62.300 0.056 0.000 1.199 274 V CB 0.153 31.985 31.823 0.015 0.000 0.900 274 V HN 0.153 nan 8.190 nan 0.000 0.494 275 K N 3.240 123.699 120.400 0.098 0.000 2.447 275 K HA 0.252 4.571 4.320 -0.003 0.000 0.281 275 K C 1.202 177.858 176.600 0.093 0.000 1.031 275 K CA 1.110 57.438 56.287 0.069 0.000 1.019 275 K CB 0.335 32.857 32.500 0.037 0.000 0.918 275 K HN 1.144 nan 8.250 nan 0.000 0.476 276 G N 3.847 112.613 108.800 -0.056 0.000 2.234 276 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.235 276 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.235 276 G C 0.315 174.836 174.900 -0.632 0.000 0.997 276 G CA 0.011 44.907 45.100 -0.339 0.000 0.623 276 G HN 0.571 nan 8.290 nan 0.000 0.514 277 F N 1.598 121.502 119.950 -0.077 0.000 2.815 277 F HA 0.412 4.937 4.527 -0.003 0.000 0.323 277 F C 0.410 176.158 175.800 -0.085 0.000 1.151 277 F CA -0.656 57.290 58.000 -0.091 0.000 1.191 277 F CB 0.786 39.723 39.000 -0.106 0.000 1.069 277 F HN 0.022 nan 8.300 nan 0.000 0.514 278 E N 0.456 120.672 120.200 0.028 0.000 2.351 278 E HA 0.421 4.770 4.350 -0.003 0.000 0.266 278 E C 1.219 177.810 176.600 -0.015 0.000 1.031 278 E CA 0.825 57.230 56.400 0.007 0.000 0.911 278 E CB 0.396 30.087 29.700 -0.016 0.000 0.986 278 E HN 0.439 nan 8.360 nan 0.000 0.446 279 G N 2.843 111.638 108.800 -0.008 0.000 2.159 279 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.256 279 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.256 279 G C 0.131 175.022 174.900 -0.015 0.000 0.977 279 G CA 0.039 45.127 45.100 -0.020 0.000 0.652 279 G HN 0.406 nan 8.290 nan 0.000 0.531 280 K N -0.712 119.689 120.400 0.003 0.000 2.098 280 K HA 0.584 4.902 4.320 -0.003 0.000 0.257 280 K C -0.227 176.391 176.600 0.030 0.000 0.999 280 K CA -0.800 55.493 56.287 0.011 0.000 0.924 280 K CB 0.927 33.444 32.500 0.028 0.000 1.028 280 K HN 0.068 nan 8.250 nan 0.000 0.466 281 F N 0.850 120.732 119.950 -0.113 0.000 2.375 281 F HA 0.417 4.942 4.527 -0.003 0.000 0.333 281 F C -0.492 175.154 175.800 -0.256 0.000 1.104 281 F CA -0.184 57.715 58.000 -0.168 0.000 1.149 281 F CB 0.990 39.874 39.000 -0.193 0.000 1.190 281 F HN 0.509 nan 8.300 nan 0.000 0.533 282 A N 4.931 127.163 122.820 -0.980 0.000 2.488 282 A HA 0.318 4.636 4.320 -0.003 0.000 0.298 282 A C -0.128 176.958 177.584 -0.830 0.000 1.044 282 A CA -0.620 50.985 52.037 -0.720 0.000 0.693 282 A CB 0.995 19.712 19.000 -0.471 0.000 1.272 282 A HN 0.791 nan 8.150 nan 0.000 0.402 283 D N 0.452 120.607 120.400 -0.407 0.000 2.183 283 D HA 0.095 4.733 4.640 -0.003 0.000 0.205 283 D C 0.198 176.628 176.300 0.217 0.000 0.962 283 D CA 1.983 55.951 54.000 -0.053 0.000 0.849 283 D CB 0.277 41.107 40.800 0.050 0.000 0.978 283 D HN 0.736 nan 8.370 nan 0.000 0.488 284 W N -0.308 120.846 121.300 -0.244 0.000 2.989 284 W HA 0.302 4.960 4.660 -0.003 0.000 0.344 284 W C -1.422 175.008 176.519 -0.148 0.000 1.233 284 W CA -0.954 56.324 57.345 -0.113 0.000 1.187 284 W CB 0.689 30.177 29.460 0.048 0.000 1.443 284 W HN -0.308 nan 8.180 nan 0.000 0.573 285 T N 0.133 114.523 114.554 -0.274 0.000 2.794 285 T HA 0.271 4.619 4.350 -0.003 0.000 0.280 285 T C -0.638 173.812 174.700 -0.416 0.000 0.987 285 T CA -0.413 61.408 62.100 -0.465 0.000 0.993 285 T CB 0.846 69.539 68.868 -0.292 0.000 0.939 285 T HN 0.701 nan 8.240 nan 0.000 0.449 286 H N 5.108 123.820 119.070 -0.596 0.000 2.929 286 H HA 0.173 4.727 4.556 -0.003 0.000 0.317 286 H C -1.879 173.342 175.328 -0.178 0.000 1.031 286 H CA -1.333 54.545 56.048 -0.285 0.000 1.466 286 H CB 1.705 31.307 29.762 -0.266 0.000 1.482 286 H HN 0.519 nan 8.280 nan 0.000 0.561 287 P HA -0.043 nan 4.420 nan 0.000 0.221 287 P C 1.009 178.140 177.300 -0.282 0.000 1.150 287 P CA 1.333 64.371 63.100 -0.103 0.000 0.800 287 P CB 0.256 31.953 31.700 -0.005 0.000 0.787 288 A N 0.499 123.018 122.820 -0.501 0.000 1.832 288 A HA -0.131 4.187 4.320 -0.003 0.000 0.214 288 A C 2.334 179.579 177.584 -0.565 0.000 1.204 288 A CA 2.364 53.775 52.037 -1.043 0.000 0.606 288 A CB -1.478 16.692 19.000 -1.383 0.000 0.849 288 A HN 0.314 nan 8.150 nan 0.000 0.445 289 S N -1.795 113.751 115.700 -0.257 0.000 2.528 289 S HA 0.057 4.525 4.470 -0.003 0.000 0.219 289 S C 0.548 175.062 174.600 -0.143 0.000 0.985 289 S CA 0.768 58.860 58.200 -0.180 0.000 0.914 289 S CB 0.010 63.142 63.200 -0.113 0.000 0.776 289 S HN 0.431 nan 8.310 nan 0.000 0.526 290 K N 1.057 121.382 120.400 -0.126 0.000 3.129 290 K HA -0.109 4.209 4.320 -0.003 0.000 0.273 290 K C -0.731 175.736 176.600 -0.222 0.000 1.123 290 K CA 1.002 57.205 56.287 -0.140 0.000 0.800 290 K CB -3.217 29.222 32.500 -0.101 0.000 1.238 290 K HN 0.580 nan 8.250 nan 0.000 0.492 291 T N 2.515 116.923 114.554 -0.244 0.000 2.771 291 T HA 0.355 4.704 4.350 -0.003 0.000 0.291 291 T C -2.436 171.974 174.700 -0.483 0.000 0.954 291 T CA -1.465 60.415 62.100 -0.366 0.000 1.045 291 T CB 1.511 70.200 68.868 -0.298 0.000 0.917 291 T HN -0.087 nan 8.240 nan 0.000 0.484 292 P HA 0.239 nan 4.420 nan 0.000 0.276 292 P C -0.510 176.459 177.300 -0.552 0.000 1.264 292 P CA -0.277 62.457 63.100 -0.609 0.000 0.769 292 P CB 0.350 31.632 31.700 -0.697 0.000 0.840 293 M N 3.702 122.903 119.600 -0.664 0.000 2.472 293 M HA 0.449 4.928 4.480 -0.003 0.000 0.331 293 M C 0.179 176.209 176.300 -0.451 0.000 1.170 293 M CA -0.828 54.079 55.300 -0.656 0.000 1.009 293 M CB 1.173 32.990 32.600 -1.304 0.000 1.672 293 M HN 0.174 nan 8.290 nan 0.000 0.453 294 I N 1.631 122.043 120.570 -0.262 0.000 2.392 294 I HA 0.363 4.531 4.170 -0.003 0.000 0.295 294 I C 0.037 176.165 176.117 0.018 0.000 0.985 294 I CA -0.752 60.436 61.300 -0.187 0.000 1.221 294 I CB 1.303 39.097 38.000 -0.343 0.000 1.366 294 I HN 0.516 nan 8.210 nan 0.000 0.467 295 K N 4.818 125.200 120.400 -0.030 0.000 2.206 295 K HA 0.735 5.054 4.320 -0.003 0.000 0.264 295 K C -0.829 175.697 176.600 -0.123 0.000 0.967 295 K CA -0.298 55.906 56.287 -0.138 0.000 0.844 295 K CB 1.547 33.786 32.500 -0.436 0.000 1.099 295 K HN 0.696 nan 8.250 nan 0.000 0.441 296 A N 3.703 126.436 122.820 -0.146 0.000 2.295 296 A HA 0.633 4.951 4.320 -0.003 0.000 0.318 296 A C -1.060 176.310 177.584 -0.357 0.000 1.134 296 A CA -0.454 51.484 52.037 -0.164 0.000 0.827 296 A CB 0.772 19.630 19.000 -0.236 0.000 1.136 296 A HN 0.712 nan 8.150 nan 0.000 0.493 297 Q N 0.116 119.685 119.800 -0.385 0.000 2.289 297 Q HA 0.421 4.759 4.340 -0.003 0.000 0.270 297 Q C -1.197 174.472 176.000 -0.553 0.000 1.038 297 Q CA -0.563 54.884 55.803 -0.593 0.000 0.812 297 Q CB 1.417 29.697 28.738 -0.764 0.000 1.300 297 Q HN 0.954 nan 8.270 nan 0.000 0.427 298 H N -0.503 118.599 119.070 0.054 0.000 1.694 298 H HA -0.152 4.402 4.556 -0.003 0.000 0.323 298 H C -2.253 173.094 175.328 0.030 0.000 0.802 298 H CA -0.076 56.021 56.048 0.082 0.000 1.074 298 H CB -1.152 28.695 29.762 0.141 0.000 1.518 298 H HN 0.334 nan 8.280 nan 0.000 0.270 299 P HA 0.086 nan 4.420 nan 0.000 0.218 299 P C 0.301 177.603 177.300 0.003 0.000 1.793 299 P CA -0.143 62.907 63.100 -0.084 0.000 0.941 299 P CB 0.475 31.857 31.700 -0.530 0.000 1.919 300 E N -0.693 119.597 120.200 0.150 0.000 2.106 300 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 300 E C 1.425 178.081 176.600 0.094 0.000 0.984 300 E CA 1.304 57.797 56.400 0.154 0.000 0.806 300 E CB -0.621 29.172 29.700 0.155 0.000 0.750 300 E HN 0.344 nan 8.360 nan 0.000 0.458 301 Y N 1.352 121.649 120.300 -0.004 0.000 2.163 301 Y HA -0.182 4.366 4.550 -0.003 0.000 0.288 301 Y C 1.720 177.546 175.900 -0.125 0.000 1.136 301 Y CA 1.686 59.763 58.100 -0.039 0.000 1.147 301 Y CB 0.148 38.577 38.460 -0.053 0.000 0.987 301 Y HN -0.037 nan 8.280 nan 0.000 0.509 302 E N -0.865 119.284 120.200 -0.085 0.000 2.153 302 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 302 E C 2.094 178.642 176.600 -0.087 0.000 0.988 302 E CA 1.866 58.155 56.400 -0.185 0.000 0.811 302 E CB -0.370 29.369 29.700 0.064 0.000 0.746 302 E HN 0.392 nan 8.360 nan 0.000 0.466 303 T N -0.179 114.375 114.554 -0.001 0.000 2.770 303 T HA -0.130 4.218 4.350 -0.003 0.000 0.258 303 T C 1.374 176.068 174.700 -0.010 0.000 1.039 303 T CA 1.054 63.197 62.100 0.072 0.000 1.143 303 T CB -0.524 68.419 68.868 0.126 0.000 0.866 303 T HN 0.433 nan 8.240 nan 0.000 0.428 304 W N 1.866 123.027 121.300 -0.233 0.000 2.338 304 W HA -0.068 4.590 4.660 -0.003 0.000 0.304 304 W C 1.857 178.158 176.519 -0.364 0.000 1.212 304 W CA 0.595 57.750 57.345 -0.318 0.000 1.264 304 W CB -0.585 28.587 29.460 -0.481 0.000 1.142 304 W HN 0.223 nan 8.180 nan 0.000 0.512 305 I N 2.293 122.367 120.570 -0.828 0.000 2.264 305 I HA -0.340 3.828 4.170 -0.003 0.000 0.248 305 I C 1.352 176.930 176.117 -0.900 0.000 1.111 305 I CA 2.207 62.741 61.300 -1.276 0.000 1.382 305 I CB -0.402 36.909 38.000 -1.148 0.000 1.060 305 I HN 0.232 nan 8.210 nan 0.000 0.418 306 N N -0.028 118.336 118.700 -0.560 0.000 2.275 306 N HA 0.179 4.917 4.740 -0.003 0.000 0.236 306 N C 0.174 175.507 175.510 -0.295 0.000 1.154 306 N CA 0.037 52.868 53.050 -0.364 0.000 0.866 306 N CB -0.240 38.124 38.487 -0.206 0.000 1.093 306 N HN 0.199 nan 8.380 nan 0.000 0.515 307 G N -0.417 108.165 108.800 -0.363 0.000 2.543 307 G HA2 0.257 4.215 3.960 -0.003 0.000 0.290 307 G HA3 0.257 4.215 3.960 -0.003 0.000 0.290 307 G C 0.621 175.366 174.900 -0.258 0.000 1.310 307 G CA -0.272 44.681 45.100 -0.245 0.000 1.025 307 G HN 0.055 nan 8.290 nan 0.000 0.502 308 T N -0.189 114.242 114.554 -0.206 0.000 2.665 308 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 308 T C 2.049 176.571 174.700 -0.297 0.000 1.035 308 T CA 2.230 64.181 62.100 -0.248 0.000 1.151 308 T CB -0.358 68.344 68.868 -0.277 0.000 0.862 308 T HN 0.576 nan 8.240 nan 0.000 0.438 309 H N -0.108 118.860 119.070 -0.169 0.000 2.343 309 H HA 0.224 4.779 4.556 -0.003 0.000 0.303 309 H C 2.605 177.808 175.328 -0.208 0.000 1.068 309 H CA 1.091 57.086 56.048 -0.088 0.000 1.359 309 H CB -0.740 29.052 29.762 0.050 0.000 1.402 309 H HN 0.372 nan 8.280 nan 0.000 0.515 310 G N 0.520 109.031 108.800 -0.481 0.000 2.476 310 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.218 310 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.218 310 G C 1.840 176.332 174.900 -0.679 0.000 1.164 310 G CA 1.128 45.498 45.100 -1.216 0.000 0.768 310 G HN 0.520 nan 8.290 nan 0.000 0.560 311 A N 0.457 122.993 122.820 -0.473 0.000 2.066 311 A HA 0.498 4.816 4.320 -0.003 0.000 0.218 311 A C 2.399 179.867 177.584 -0.193 0.000 1.157 311 A CA 1.671 53.520 52.037 -0.312 0.000 0.670 311 A CB -0.251 18.599 19.000 -0.250 0.000 0.804 311 A HN 0.838 nan 8.150 nan 0.000 0.453 312 A N -1.471 121.252 122.820 -0.161 0.000 2.337 312 A HA 0.447 4.766 4.320 -0.003 0.000 0.227 312 A C 1.571 179.136 177.584 -0.032 0.000 1.259 312 A CA 0.903 52.889 52.037 -0.086 0.000 0.870 312 A CB -1.008 17.942 19.000 -0.083 0.000 0.927 312 A HN 1.752 nan 8.150 nan 0.000 0.497 313 G N -1.230 107.548 108.800 -0.037 0.000 2.143 313 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.248 313 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.248 313 G C 0.096 175.077 174.900 0.134 0.000 0.991 313 G CA 0.235 45.361 45.100 0.043 0.000 0.689 313 G HN 0.815 nan 8.290 nan 0.000 0.522 314 V N 0.613 120.635 119.914 0.179 0.000 2.439 314 V HA 0.719 4.837 4.120 -0.003 0.000 0.282 314 V C 0.721 177.088 176.094 0.454 0.000 1.039 314 V CA 0.104 62.558 62.300 0.258 0.000 0.913 314 V CB 1.644 33.646 31.823 0.298 0.000 0.983 314 V HN 0.286 nan 8.190 nan 0.000 0.460 315 T N 2.664 117.372 114.554 0.257 0.000 2.932 315 T HA 0.231 4.579 4.350 -0.003 0.000 0.289 315 T C 1.120 175.710 174.700 -0.184 0.000 1.039 315 T CA -0.449 61.703 62.100 0.086 0.000 1.024 315 T CB 1.447 70.349 68.868 0.057 0.000 1.090 315 T HN 0.821 nan 8.240 nan 0.000 0.496 316 C N 1.350 120.336 119.300 -0.524 0.000 2.403 316 C HA -0.054 4.404 4.460 -0.003 0.000 0.277 316 C C 2.878 177.808 174.990 -0.100 0.000 1.248 316 C CA 0.884 59.692 59.018 -0.350 0.000 1.762 316 C CB -1.574 25.895 27.740 -0.451 0.000 2.014 316 C HN 0.959 nan 8.230 nan 0.000 0.486 317 A N 0.955 123.707 122.820 -0.113 0.000 1.968 317 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 317 A C 1.773 179.298 177.584 -0.099 0.000 1.169 317 A CA 1.721 53.719 52.037 -0.065 0.000 0.638 317 A CB -0.521 18.438 19.000 -0.068 0.000 0.812 317 A HN 0.497 nan 8.150 nan 0.000 0.446 318 D N -0.328 120.014 120.400 -0.096 0.000 2.149 318 D HA -0.160 4.478 4.640 -0.003 0.000 0.194 318 D C 1.776 178.010 176.300 -0.111 0.000 1.001 318 D CA 1.705 55.644 54.000 -0.103 0.000 0.849 318 D CB -0.358 40.425 40.800 -0.027 0.000 0.939 318 D HN 0.489 nan 8.370 nan 0.000 0.449 319 C N -1.269 117.964 119.300 -0.113 0.000 2.700 319 C HA 0.135 4.593 4.460 -0.003 0.000 0.297 319 C C 2.021 176.833 174.990 -0.297 0.000 1.293 319 C CA -0.236 58.657 59.018 -0.208 0.000 1.756 319 C CB -0.323 27.256 27.740 -0.269 0.000 2.210 319 C HN 0.423 nan 8.230 nan 0.000 0.553 320 H N -0.916 118.101 119.070 -0.088 0.000 2.740 320 H HA 0.317 4.871 4.556 -0.003 0.000 0.265 320 H C 0.914 176.201 175.328 -0.068 0.000 0.978 320 H CA 0.646 56.651 56.048 -0.071 0.000 1.198 320 H CB 0.349 30.098 29.762 -0.023 0.000 1.467 320 H HN 0.418 nan 8.280 nan 0.000 0.511 321 M N 1.498 121.104 119.600 0.010 0.000 3.114 321 M HA 0.120 4.598 4.480 -0.003 0.000 0.386 321 M C 0.198 176.416 176.300 -0.137 0.000 1.417 321 M CA -0.258 54.998 55.300 -0.074 0.000 0.785 321 M CB 1.049 33.620 32.600 -0.048 0.000 1.413 321 M HN -0.048 nan 8.290 nan 0.000 0.498 322 S N -0.369 115.252 115.700 -0.131 0.000 2.579 322 S HA 0.264 4.732 4.470 -0.003 0.000 0.275 322 S C -0.309 174.247 174.600 -0.073 0.000 1.345 322 S CA -0.228 57.866 58.200 -0.177 0.000 1.031 322 S CB 0.445 63.582 63.200 -0.106 0.000 0.892 322 S HN 0.298 nan 8.310 nan 0.000 0.529 323 Y N 1.008 121.329 120.300 0.034 0.000 2.620 323 Y HA 0.358 4.906 4.550 -0.003 0.000 0.330 323 Y C 1.280 177.206 175.900 0.044 0.000 1.186 323 Y CA 0.004 58.132 58.100 0.046 0.000 1.467 323 Y CB 0.016 38.504 38.460 0.047 0.000 1.262 323 Y HN 0.810 nan 8.280 nan 0.000 0.550 324 T N 4.707 119.396 114.554 0.225 0.000 2.879 324 T HA 0.444 4.793 4.350 -0.003 0.000 0.290 324 T C -0.362 174.406 174.700 0.113 0.000 0.993 324 T CA -1.030 61.155 62.100 0.141 0.000 0.975 324 T CB 0.371 69.310 68.868 0.118 0.000 0.981 324 T HN 0.670 nan 8.240 nan 0.000 0.439 325 R N 3.695 124.247 120.500 0.086 0.000 3.701 325 R HA 0.241 4.579 4.340 -0.003 0.000 0.210 325 R C 1.137 177.468 176.300 0.051 0.000 1.598 325 R CA -0.158 55.978 56.100 0.061 0.000 1.427 325 R CB -0.052 30.277 30.300 0.048 0.000 1.339 325 R HN 0.696 nan 8.270 nan 0.000 0.720 326 S N -1.318 114.415 115.700 0.054 0.000 2.559 326 S HA 0.010 4.478 4.470 -0.003 0.000 0.226 326 S C 0.308 174.930 174.600 0.036 0.000 1.000 326 S CA -0.435 57.791 58.200 0.043 0.000 0.948 326 S CB 0.414 63.641 63.200 0.044 0.000 0.870 326 S HN 0.275 nan 8.310 nan 0.000 0.497 327 D N 2.249 122.672 120.400 0.039 0.000 2.493 327 D HA 0.331 4.969 4.640 -0.003 0.000 0.235 327 D C 0.054 176.370 176.300 0.026 0.000 1.117 327 D CA 0.074 54.094 54.000 0.034 0.000 0.930 327 D CB 0.016 40.842 40.800 0.044 0.000 1.010 327 D HN 0.006 nan 8.370 nan 0.000 0.514 328 D N 1.842 122.255 120.400 0.021 0.000 4.072 328 D HA -0.256 4.382 4.640 -0.003 0.000 0.146 328 D C 0.283 176.595 176.300 0.020 0.000 0.777 328 D CA 1.042 55.053 54.000 0.017 0.000 1.099 328 D CB -0.270 40.538 40.800 0.014 0.000 0.497 328 D HN 0.422 nan 8.370 nan 0.000 0.483 329 K N 1.207 121.618 120.400 0.018 0.000 2.646 329 K HA 0.242 4.560 4.320 -0.003 0.000 0.206 329 K C -0.242 176.368 176.600 0.017 0.000 1.069 329 K CA -0.062 56.237 56.287 0.020 0.000 1.067 329 K CB 0.883 33.393 32.500 0.017 0.000 0.807 329 K HN 0.250 nan 8.250 nan 0.000 0.482 330 K N 1.559 121.969 120.400 0.017 0.000 2.205 330 K HA 0.214 4.532 4.320 -0.003 0.000 0.279 330 K C 0.021 176.631 176.600 0.016 0.000 1.027 330 K CA -0.286 56.007 56.287 0.009 0.000 0.932 330 K CB 1.288 33.795 32.500 0.013 0.000 1.032 330 K HN -0.097 nan 8.250 nan 0.000 0.466 331 K N 1.899 122.293 120.400 -0.011 0.000 2.485 331 K HA 0.062 4.380 4.320 -0.003 0.000 0.277 331 K C -0.255 176.365 176.600 0.033 0.000 0.990 331 K CA 0.198 56.481 56.287 -0.007 0.000 0.994 331 K CB 0.255 32.659 32.500 -0.159 0.000 0.906 331 K HN 0.284 nan 8.250 nan 0.000 0.488 332 I N 0.666 121.304 120.570 0.113 0.000 2.828 332 I HA 0.106 4.275 4.170 -0.003 0.000 0.302 332 I C -0.562 175.723 176.117 0.281 0.000 1.101 332 I CA -0.187 61.212 61.300 0.164 0.000 1.031 332 I CB 2.393 40.471 38.000 0.131 0.000 1.231 332 I HN 0.445 nan 8.210 nan 0.000 0.427 333 S N 2.561 118.460 115.700 0.333 0.000 2.489 333 S HA 0.252 4.721 4.470 -0.003 0.000 0.277 333 S C -0.045 174.710 174.600 0.259 0.000 1.230 333 S CA -0.290 58.105 58.200 0.326 0.000 1.053 333 S CB 0.789 64.175 63.200 0.310 0.000 0.955 333 S HN 0.596 nan 8.310 nan 0.000 0.488 334 S N 1.738 117.508 115.700 0.118 0.000 2.537 334 S HA 0.052 4.520 4.470 -0.003 0.000 0.286 334 S C 0.057 174.569 174.600 -0.147 0.000 1.299 334 S CA -0.106 58.124 58.200 0.051 0.000 1.067 334 S CB 0.022 63.232 63.200 0.017 0.000 0.864 334 S HN 0.732 nan 8.310 nan 0.000 0.494 335 H N 2.908 121.794 119.070 -0.307 0.000 2.486 335 H HA 0.254 4.808 4.556 -0.003 0.000 0.284 335 H C -1.065 173.548 175.328 -1.192 0.000 1.103 335 H CA -0.364 55.199 56.048 -0.809 0.000 1.089 335 H CB 0.139 29.646 29.762 -0.425 0.000 1.603 335 H HN 0.618 nan 8.280 nan 0.000 0.557 336 W N 2.073 122.905 121.300 -0.781 0.000 2.367 336 W HA 0.225 4.883 4.660 -0.003 0.000 0.329 336 W C -1.188 175.025 176.519 -0.510 0.000 1.066 336 W CA -1.599 55.413 57.345 -0.555 0.000 1.435 336 W CB 0.110 29.410 29.460 -0.268 0.000 1.296 336 W HN 0.201 nan 8.180 nan 0.000 0.401 337 W N 7.003 128.296 121.300 -0.011 0.000 2.317 337 W HA 0.411 5.069 4.660 -0.003 0.000 0.327 337 W C 0.164 176.494 176.519 -0.316 0.000 1.036 337 W CA -0.504 56.712 57.345 -0.214 0.000 1.419 337 W CB 0.727 29.969 29.460 -0.363 0.000 1.253 337 W HN 0.170 nan 8.180 nan 0.000 0.392 338 T N 0.731 115.186 114.554 -0.166 0.000 2.665 338 T HA 0.198 4.546 4.350 -0.003 0.000 0.303 338 T C -0.505 174.105 174.700 -0.149 0.000 1.334 338 T CA -0.422 61.502 62.100 -0.292 0.000 1.011 338 T CB 1.466 69.865 68.868 -0.782 0.000 1.573 338 T HN 0.106 nan 8.240 nan 0.000 0.492 339 S N 1.483 117.078 115.700 -0.174 0.000 2.544 339 S HA 0.216 4.684 4.470 -0.003 0.000 0.290 339 S C -1.674 172.779 174.600 -0.244 0.000 1.276 339 S CA -0.713 57.410 58.200 -0.130 0.000 1.075 339 S CB 0.517 63.645 63.200 -0.121 0.000 0.849 339 S HN 0.476 nan 8.310 nan 0.000 0.494 340 P HA -0.025 nan 4.420 nan 0.000 0.228 340 P C 1.018 178.188 177.300 -0.218 0.000 1.151 340 P CA 0.901 63.834 63.100 -0.278 0.000 0.770 340 P CB 0.086 31.587 31.700 -0.331 0.000 0.786 341 M N -1.530 117.954 119.600 -0.194 0.000 2.618 341 M HA 0.028 4.506 4.480 -0.003 0.000 0.240 341 M C 1.427 177.657 176.300 -0.116 0.000 1.123 341 M CA 1.003 56.216 55.300 -0.145 0.000 1.060 341 M CB -0.630 31.894 32.600 -0.126 0.000 1.535 341 M HN 0.030 nan 8.290 nan 0.000 0.507 342 K N 0.514 120.820 120.400 -0.156 0.000 2.217 342 K HA -0.079 4.240 4.320 -0.003 0.000 0.202 342 K C 0.393 176.960 176.600 -0.055 0.000 1.051 342 K CA 0.511 56.727 56.287 -0.119 0.000 0.952 342 K CB 0.067 32.431 32.500 -0.226 0.000 0.736 342 K HN 0.130 nan 8.250 nan 0.000 0.453 343 D N 1.218 121.572 120.400 -0.077 0.000 2.374 343 D HA 0.028 4.666 4.640 -0.003 0.000 0.240 343 D C -1.635 174.655 176.300 -0.017 0.000 1.229 343 D CA -2.329 51.661 54.000 -0.017 0.000 0.895 343 D CB 1.204 41.989 40.800 -0.024 0.000 1.046 343 D HN -0.048 nan 8.370 nan 0.000 0.498 344 P HA -0.149 nan 4.420 nan 0.000 0.219 344 P C 0.449 177.753 177.300 0.006 0.000 1.146 344 P CA 0.892 63.993 63.100 0.002 0.000 0.808 344 P CB 0.483 32.191 31.700 0.013 0.000 0.779 345 E N -0.753 119.455 120.200 0.013 0.000 2.479 345 E HA 0.121 4.469 4.350 -0.003 0.000 0.193 345 E C 0.902 177.511 176.600 0.016 0.000 1.049 345 E CA -0.275 56.137 56.400 0.019 0.000 0.870 345 E CB -0.477 29.239 29.700 0.027 0.000 0.944 345 E HN 0.166 nan 8.360 nan 0.000 0.492 346 M N 0.247 119.845 119.600 -0.003 0.000 2.169 346 M HA -0.308 4.170 4.480 -0.003 0.000 0.196 346 M C 0.788 177.091 176.300 0.004 0.000 0.355 346 M CA 0.666 55.956 55.300 -0.017 0.000 0.396 346 M CB -1.881 30.711 32.600 -0.013 0.000 1.125 346 M HN 0.184 nan 8.290 nan 0.000 0.939 347 R N 0.148 120.653 120.500 0.008 0.000 2.120 347 R HA -0.039 4.300 4.340 -0.003 0.000 0.234 347 R C 2.229 178.541 176.300 0.021 0.000 1.123 347 R CA 1.632 57.747 56.100 0.025 0.000 0.975 347 R CB -0.181 30.140 30.300 0.035 0.000 0.866 347 R HN 0.649 nan 8.270 nan 0.000 0.446 348 A N 0.560 123.375 122.820 -0.008 0.000 1.978 348 A HA -0.182 4.137 4.320 -0.003 0.000 0.220 348 A C 2.158 179.741 177.584 -0.002 0.000 1.170 348 A CA 1.491 53.511 52.037 -0.029 0.000 0.636 348 A CB -0.498 18.448 19.000 -0.089 0.000 0.810 348 A HN 0.477 nan 8.150 nan 0.000 0.448 349 C N -1.689 117.631 119.300 0.032 0.000 2.590 349 C HA 0.213 4.671 4.460 -0.003 0.000 0.272 349 C C 2.135 177.212 174.990 0.145 0.000 1.338 349 C CA -0.114 58.978 59.018 0.123 0.000 1.746 349 C CB -0.905 26.921 27.740 0.144 0.000 2.020 349 C HN 0.507 nan 8.230 nan 0.000 0.531 350 R N 0.928 121.483 120.500 0.091 0.000 2.356 350 R HA 0.076 4.415 4.340 -0.003 0.000 0.234 350 R C 1.409 177.744 176.300 0.059 0.000 0.929 350 R CA 0.247 56.402 56.100 0.092 0.000 1.084 350 R CB 0.070 30.415 30.300 0.075 0.000 1.105 350 R HN 0.564 nan 8.270 nan 0.000 0.515 351 Q N -0.537 119.285 119.800 0.036 0.000 2.287 351 Q HA 0.022 4.360 4.340 -0.003 0.000 0.201 351 Q C 2.071 178.055 176.000 -0.027 0.000 0.946 351 Q CA 0.851 56.664 55.803 0.018 0.000 0.868 351 Q CB -0.325 28.431 28.738 0.029 0.000 0.967 351 Q HN 0.240 nan 8.270 nan 0.000 0.516 352 C N 0.806 120.051 119.300 -0.092 0.000 2.435 352 C HA -0.063 4.395 4.460 -0.003 0.000 0.279 352 C C 1.187 175.949 174.990 -0.381 0.000 1.321 352 C CA 0.389 59.251 59.018 -0.259 0.000 1.752 352 C CB -0.715 26.813 27.740 -0.353 0.000 1.959 352 C HN 0.418 nan 8.230 nan 0.000 0.500 353 H N -0.132 118.980 119.070 0.070 0.000 2.500 353 H HA 0.158 4.713 4.556 -0.003 0.000 0.243 353 H C 1.406 176.762 175.328 0.047 0.000 1.318 353 H CA 0.393 56.481 56.048 0.067 0.000 1.077 353 H CB -0.035 29.790 29.762 0.106 0.000 1.748 353 H HN 0.500 nan 8.280 nan 0.000 0.556 354 S N -0.000 115.754 115.700 0.091 0.000 2.469 354 S HA -0.164 4.305 4.470 -0.003 0.000 0.238 354 S C 1.443 176.073 174.600 0.051 0.000 0.998 354 S CA 1.115 59.353 58.200 0.063 0.000 0.957 354 S CB 0.030 63.252 63.200 0.037 0.000 0.764 354 S HN 0.516 nan 8.310 nan 0.000 0.514 355 D N 0.654 121.084 120.400 0.050 0.000 2.347 355 D HA 0.001 4.639 4.640 -0.003 0.000 0.213 355 D C 0.225 176.513 176.300 -0.020 0.000 0.985 355 D CA 0.333 54.340 54.000 0.011 0.000 0.879 355 D CB -0.051 40.748 40.800 -0.001 0.000 0.919 355 D HN 0.203 nan 8.370 nan 0.000 0.526 356 K N 1.604 122.018 120.400 0.024 0.000 2.130 356 K HA 0.245 4.563 4.320 -0.003 0.000 0.268 356 K C 0.538 177.175 176.600 0.062 0.000 0.983 356 K CA -0.403 55.883 56.287 -0.001 0.000 0.893 356 K CB 1.522 34.090 32.500 0.113 0.000 1.066 356 K HN 0.148 nan 8.250 nan 0.000 0.450 357 T N -0.893 113.700 114.554 0.065 0.000 2.898 357 T HA 0.145 4.493 4.350 -0.003 0.000 0.301 357 T C -1.710 173.058 174.700 0.113 0.000 1.049 357 T CA -1.369 60.781 62.100 0.084 0.000 1.095 357 T CB 0.703 69.616 68.868 0.075 0.000 0.976 357 T HN 0.164 nan 8.240 nan 0.000 0.539 358 P HA -0.098 nan 4.420 nan 0.000 0.216 358 P C 1.080 178.406 177.300 0.043 0.000 1.150 358 P CA 1.080 64.211 63.100 0.052 0.000 0.843 358 P CB 0.036 31.755 31.700 0.032 0.000 0.787 359 D N -2.306 118.128 120.400 0.056 0.000 2.224 359 D HA -0.147 4.491 4.640 -0.003 0.000 0.205 359 D C 1.856 178.188 176.300 0.053 0.000 0.965 359 D CA 0.815 54.840 54.000 0.042 0.000 0.852 359 D CB -0.676 40.151 40.800 0.045 0.000 0.947 359 D HN 0.227 nan 8.370 nan 0.000 0.494 360 Y N 1.706 121.999 120.300 -0.011 0.000 2.145 360 Y HA -0.166 4.382 4.550 -0.003 0.000 0.286 360 Y C 2.190 178.071 175.900 -0.032 0.000 1.145 360 Y CA 1.356 59.445 58.100 -0.018 0.000 1.148 360 Y CB -0.386 38.062 38.460 -0.021 0.000 0.981 360 Y HN -0.135 nan 8.280 nan 0.000 0.507 361 L N 0.353 121.565 121.223 -0.018 0.000 2.093 361 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 361 L C 2.650 179.418 176.870 -0.170 0.000 1.085 361 L CA 1.737 56.511 54.840 -0.109 0.000 0.755 361 L CB -0.598 41.455 42.059 -0.009 0.000 0.904 361 L HN 0.149 nan 8.230 nan 0.000 0.435 362 K N 0.219 120.547 120.400 -0.121 0.000 2.057 362 K HA -0.213 4.106 4.320 -0.003 0.000 0.207 362 K C 2.397 178.932 176.600 -0.109 0.000 1.049 362 K CA 1.800 58.017 56.287 -0.116 0.000 0.931 362 K CB -0.078 32.380 32.500 -0.069 0.000 0.714 362 K HN 0.348 nan 8.250 nan 0.000 0.440 363 S N 0.413 116.036 115.700 -0.129 0.000 2.399 363 S HA -0.091 4.378 4.470 -0.003 0.000 0.231 363 S C 1.864 176.400 174.600 -0.105 0.000 1.022 363 S CA 0.541 58.679 58.200 -0.103 0.000 0.983 363 S CB -0.181 62.952 63.200 -0.112 0.000 0.803 363 S HN 0.259 nan 8.310 nan 0.000 0.480 364 R N 0.968 121.321 120.500 -0.244 0.000 2.093 364 R HA 0.212 4.550 4.340 -0.003 0.000 0.224 364 R C 2.413 178.738 176.300 0.042 0.000 1.101 364 R CA 1.037 57.033 56.100 -0.173 0.000 0.979 364 R CB -1.674 28.430 30.300 -0.327 0.000 0.877 364 R HN 0.463 nan 8.270 nan 0.000 0.441 365 V N 1.788 121.689 119.914 -0.021 0.000 2.343 365 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 365 V C 2.407 178.534 176.094 0.055 0.000 1.051 365 V CA 1.468 63.754 62.300 -0.022 0.000 1.036 365 V CB -0.484 31.119 31.823 -0.366 0.000 0.654 365 V HN 0.182 nan 8.190 nan 0.000 0.451 366 L N -1.510 119.740 121.223 0.046 0.000 2.217 366 L HA -0.112 4.226 4.340 -0.003 0.000 0.211 366 L C 2.310 179.247 176.870 0.112 0.000 1.107 366 L CA 1.326 56.218 54.840 0.087 0.000 0.783 366 L CB -0.557 41.551 42.059 0.082 0.000 0.919 366 L HN 0.327 nan 8.230 nan 0.000 0.442 367 F N 1.015 120.959 119.950 -0.010 0.000 2.102 367 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 367 F C 2.478 178.281 175.800 0.005 0.000 1.105 367 F CA 2.038 60.034 58.000 -0.006 0.000 1.239 367 F CB -0.140 38.846 39.000 -0.023 0.000 0.991 367 F HN -0.076 nan 8.300 nan 0.000 0.474 368 T N 0.020 114.716 114.554 0.237 0.000 2.668 368 T HA -0.205 4.144 4.350 -0.003 0.000 0.262 368 T C 1.869 176.565 174.700 -0.008 0.000 1.045 368 T CA 1.665 63.840 62.100 0.125 0.000 1.152 368 T CB -0.378 68.606 68.868 0.194 0.000 0.864 368 T HN 0.335 nan 8.240 nan 0.000 0.419 369 Q N 0.622 120.397 119.800 -0.042 0.000 2.096 369 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 369 Q C 2.379 178.115 176.000 -0.440 0.000 0.982 369 Q CA 1.425 57.072 55.803 -0.260 0.000 0.850 369 Q CB -0.192 28.355 28.738 -0.317 0.000 0.901 369 Q HN 0.451 nan 8.270 nan 0.000 0.422 370 K N 1.012 121.270 120.400 -0.237 0.000 2.026 370 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 370 K C 2.040 178.598 176.600 -0.070 0.000 1.048 370 K CA 1.145 57.375 56.287 -0.095 0.000 0.929 370 K CB 0.061 32.582 32.500 0.034 0.000 0.713 370 K HN 0.036 nan 8.250 nan 0.000 0.439 371 R N -0.152 120.281 120.500 -0.112 0.000 2.081 371 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 371 R C 2.343 178.609 176.300 -0.057 0.000 1.131 371 R CA 1.945 57.987 56.100 -0.096 0.000 0.960 371 R CB -0.414 29.801 30.300 -0.142 0.000 0.856 371 R HN 0.270 nan 8.270 nan 0.000 0.436 372 T N 0.684 115.204 114.554 -0.057 0.000 2.746 372 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 372 T C 1.375 176.073 174.700 -0.002 0.000 1.039 372 T CA 1.219 63.307 62.100 -0.021 0.000 1.142 372 T CB -0.279 68.583 68.868 -0.010 0.000 0.866 372 T HN 0.135 nan 8.240 nan 0.000 0.444 373 F N 2.242 122.079 119.950 -0.189 0.000 2.163 373 F HA -0.062 4.463 4.527 -0.003 0.000 0.297 373 F C 1.951 177.729 175.800 -0.036 0.000 1.094 373 F CA 1.089 59.011 58.000 -0.131 0.000 1.290 373 F CB -0.269 38.574 39.000 -0.261 0.000 1.017 373 F HN 0.042 nan 8.300 nan 0.000 0.483 374 D N 0.412 120.833 120.400 0.034 0.000 2.123 374 D HA -0.216 4.422 4.640 -0.003 0.000 0.196 374 D C 2.503 178.747 176.300 -0.093 0.000 0.992 374 D CA 1.216 55.203 54.000 -0.021 0.000 0.833 374 D CB -0.695 40.117 40.800 0.021 0.000 0.954 374 D HN 0.322 nan 8.370 nan 0.000 0.455 375 L N 0.298 121.474 121.223 -0.077 0.000 2.056 375 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 375 L C 2.319 179.130 176.870 -0.097 0.000 1.078 375 L CA 0.627 55.425 54.840 -0.069 0.000 0.749 375 L CB -0.127 41.909 42.059 -0.038 0.000 0.901 375 L HN 0.053 nan 8.230 nan 0.000 0.433 376 L N 0.069 121.210 121.223 -0.137 0.000 2.042 376 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 376 L C 2.259 178.968 176.870 -0.269 0.000 1.076 376 L CA 1.875 56.615 54.840 -0.166 0.000 0.749 376 L CB -0.483 41.458 42.059 -0.197 0.000 0.893 376 L HN 0.180 nan 8.230 nan 0.000 0.432 377 L N -0.900 120.121 121.223 -0.337 0.000 2.141 377 L HA -0.120 4.218 4.340 -0.003 0.000 0.209 377 L C 2.615 179.375 176.870 -0.182 0.000 1.094 377 L CA 0.961 55.628 54.840 -0.289 0.000 0.763 377 L CB -0.909 40.989 42.059 -0.269 0.000 0.908 377 L HN 0.371 nan 8.230 nan 0.000 0.437 378 A N 0.129 122.864 122.820 -0.143 0.000 1.897 378 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 378 A C 2.571 180.089 177.584 -0.109 0.000 1.181 378 A CA 1.363 53.340 52.037 -0.098 0.000 0.620 378 A CB -0.628 18.328 19.000 -0.073 0.000 0.821 378 A HN 0.346 nan 8.150 nan 0.000 0.443 379 A N -0.464 122.287 122.820 -0.116 0.000 1.940 379 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 379 A C 2.097 179.541 177.584 -0.234 0.000 1.176 379 A CA 1.832 53.815 52.037 -0.090 0.000 0.631 379 A CB -0.526 18.484 19.000 0.016 0.000 0.814 379 A HN 0.673 nan 8.150 nan 0.000 0.446 380 Q N -0.976 118.564 119.800 -0.434 0.000 2.212 380 Q HA -0.065 4.273 4.340 -0.003 0.000 0.199 380 Q C 1.887 177.667 176.000 -0.366 0.000 0.950 380 Q CA 0.989 56.382 55.803 -0.683 0.000 0.863 380 Q CB -0.051 28.192 28.738 -0.825 0.000 0.944 380 Q HN 0.741 nan 8.270 nan 0.000 0.465 381 E N 0.226 120.310 120.200 -0.193 0.000 2.077 381 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 381 E C 2.033 178.544 176.600 -0.150 0.000 0.989 381 E CA 1.152 57.475 56.400 -0.128 0.000 0.800 381 E CB 0.032 29.727 29.700 -0.008 0.000 0.746 381 E HN 0.119 nan 8.360 nan 0.000 0.452 382 V N 0.238 120.089 119.914 -0.105 0.000 2.591 382 V HA -0.178 3.940 4.120 -0.003 0.000 0.249 382 V C 2.282 178.352 176.094 -0.040 0.000 1.053 382 V CA 1.718 63.980 62.300 -0.062 0.000 1.068 382 V CB 0.139 31.937 31.823 -0.042 0.000 0.689 382 V HN 0.166 nan 8.190 nan 0.000 0.462 383 S N -0.642 115.040 115.700 -0.029 0.000 2.348 383 S HA -0.173 4.295 4.470 -0.003 0.000 0.221 383 S C 1.942 176.604 174.600 0.103 0.000 1.033 383 S CA 1.944 60.197 58.200 0.088 0.000 1.010 383 S CB -0.204 63.154 63.200 0.262 0.000 0.891 383 S HN 0.456 nan 8.310 nan 0.000 0.442 384 V N 1.908 121.790 119.914 -0.053 0.000 2.332 384 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 384 V C 2.510 178.623 176.094 0.032 0.000 1.055 384 V CA 2.135 64.384 62.300 -0.085 0.000 1.038 384 V CB -0.582 30.804 31.823 -0.728 0.000 0.651 384 V HN 0.475 nan 8.190 nan 0.000 0.450 385 K N -0.293 120.079 120.400 -0.048 0.000 2.097 385 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 385 K C 2.187 178.801 176.600 0.024 0.000 1.049 385 K CA 1.423 57.711 56.287 0.001 0.000 0.933 385 K CB -0.261 32.224 32.500 -0.025 0.000 0.717 385 K HN 0.467 nan 8.250 nan 0.000 0.442 386 A N 0.720 123.534 122.820 -0.009 0.000 1.930 386 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 386 A C 1.831 179.348 177.584 -0.112 0.000 1.175 386 A CA 1.238 53.233 52.037 -0.071 0.000 0.627 386 A CB -0.679 18.255 19.000 -0.110 0.000 0.815 386 A HN 0.354 nan 8.150 nan 0.000 0.443 387 H N -0.999 118.038 119.070 -0.055 0.000 2.357 387 H HA -0.110 4.444 4.556 -0.003 0.000 0.301 387 H C 2.193 177.487 175.328 -0.057 0.000 1.082 387 H CA 1.911 57.868 56.048 -0.151 0.000 1.342 387 H CB -0.068 29.542 29.762 -0.253 0.000 1.389 387 H HN 0.597 nan 8.280 nan 0.000 0.511 388 E N 1.067 121.429 120.200 0.269 0.000 2.077 388 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 388 E C 2.363 179.035 176.600 0.119 0.000 0.989 388 E CA 1.265 57.830 56.400 0.275 0.000 0.800 388 E CB -0.254 29.619 29.700 0.289 0.000 0.746 388 E HN 0.369 nan 8.360 nan 0.000 0.452 389 A N -0.016 122.837 122.820 0.055 0.000 1.883 389 A HA -0.165 4.154 4.320 -0.003 0.000 0.217 389 A C 2.518 180.089 177.584 -0.023 0.000 1.186 389 A CA 1.828 53.868 52.037 0.005 0.000 0.624 389 A CB -0.822 18.163 19.000 -0.025 0.000 0.822 389 A HN 0.206 nan 8.150 nan 0.000 0.444 390 V N -0.092 119.790 119.914 -0.053 0.000 2.427 390 V HA -0.205 3.914 4.120 -0.003 0.000 0.248 390 V C 2.617 178.679 176.094 -0.053 0.000 1.051 390 V CA 2.063 64.313 62.300 -0.083 0.000 1.048 390 V CB -0.804 30.938 31.823 -0.137 0.000 0.666 390 V HN 0.649 nan 8.190 nan 0.000 0.456 391 R N 0.015 120.484 120.500 -0.051 0.000 2.070 391 R HA -0.155 4.183 4.340 -0.003 0.000 0.233 391 R C 2.340 178.674 176.300 0.056 0.000 1.137 391 R CA 1.797 57.869 56.100 -0.047 0.000 0.945 391 R CB -0.361 29.871 30.300 -0.112 0.000 0.845 391 R HN 0.426 nan 8.270 nan 0.000 0.430 392 L N 0.368 121.642 121.223 0.085 0.000 2.012 392 L HA -0.182 4.157 4.340 -0.003 0.000 0.210 392 L C 2.762 179.716 176.870 0.141 0.000 1.073 392 L CA 1.524 56.439 54.840 0.126 0.000 0.748 392 L CB -0.546 41.577 42.059 0.107 0.000 0.891 392 L HN 0.352 nan 8.230 nan 0.000 0.431 393 A N -0.319 122.544 122.820 0.072 0.000 1.933 393 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 393 A C 2.158 179.882 177.584 0.234 0.000 1.175 393 A CA 1.914 54.010 52.037 0.098 0.000 0.628 393 A CB -0.826 18.161 19.000 -0.022 0.000 0.814 393 A HN 0.547 nan 8.150 nan 0.000 0.444 394 N N -0.071 118.718 118.700 0.149 0.000 2.104 394 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 394 N C 1.224 176.860 175.510 0.210 0.000 1.024 394 N CA 1.603 54.757 53.050 0.173 0.000 0.853 394 N CB -0.121 38.413 38.487 0.079 0.000 1.008 394 N HN 0.653 nan 8.380 nan 0.000 0.424 395 E N -0.694 119.622 120.200 0.192 0.000 2.479 395 E HA -0.076 4.273 4.350 -0.003 0.000 0.193 395 E C -0.328 176.378 176.600 0.175 0.000 1.049 395 E CA -0.362 56.139 56.400 0.169 0.000 0.870 395 E CB -0.032 29.768 29.700 0.167 0.000 0.944 395 E HN 0.352 nan 8.360 nan 0.000 0.492 396 Y N 2.792 123.139 120.300 0.079 0.000 2.650 396 Y HA -0.110 4.438 4.550 -0.004 0.000 0.331 396 Y C 1.236 177.133 175.900 -0.004 0.000 1.165 396 Y CA 0.411 58.539 58.100 0.047 0.000 1.473 396 Y CB 0.513 39.014 38.460 0.069 0.000 1.224 396 Y HN -0.094 nan 8.280 nan 0.000 0.533 397 Q N 4.183 123.689 119.800 -0.491 0.000 2.402 397 Q HA 0.153 4.491 4.340 -0.003 0.000 0.206 397 Q C 1.106 176.765 176.000 -0.568 0.000 0.919 397 Q CA 0.648 56.203 55.803 -0.415 0.000 0.923 397 Q CB 0.161 28.755 28.738 -0.240 0.000 1.048 397 Q HN 0.917 nan 8.270 nan 0.000 0.515 398 G N 0.815 108.932 108.800 -1.139 0.000 2.525 398 G HA2 0.371 4.329 3.960 -0.003 0.000 0.276 398 G HA3 0.371 4.329 3.960 -0.003 0.000 0.276 398 G C -0.513 174.245 174.900 -0.236 0.000 1.388 398 G CA 0.005 44.714 45.100 -0.652 0.000 1.050 398 G HN 0.260 nan 8.290 nan 0.000 0.520 399 A N -0.399 122.435 122.820 0.024 0.000 2.454 399 A HA 0.476 4.794 4.320 -0.003 0.000 0.260 399 A C 0.483 178.175 177.584 0.180 0.000 1.106 399 A CA -0.012 52.069 52.037 0.073 0.000 0.780 399 A CB 0.104 19.138 19.000 0.057 0.000 1.044 399 A HN 0.537 nan 8.150 nan 0.000 0.498 400 K N 1.699 122.137 120.400 0.063 0.000 2.095 400 K HA 0.596 4.914 4.320 -0.003 0.000 0.252 400 K C 0.452 177.086 176.600 0.057 0.000 0.977 400 K CA -0.318 55.994 56.287 0.043 0.000 0.900 400 K CB 1.510 33.855 32.500 -0.259 0.000 1.060 400 K HN 0.806 nan 8.250 nan 0.000 0.449 401 A N 0.996 123.877 122.820 0.101 0.000 2.448 401 A HA 0.259 4.577 4.320 -0.003 0.000 0.239 401 A C 1.221 178.856 177.584 0.086 0.000 1.080 401 A CA 0.633 52.716 52.037 0.076 0.000 0.779 401 A CB 0.053 19.085 19.000 0.053 0.000 1.026 401 A HN 0.892 nan 8.150 nan 0.000 0.499 402 A N 1.116 123.969 122.820 0.055 0.000 1.902 402 A HA 0.132 4.450 4.320 -0.003 0.000 0.217 402 A C 1.842 179.464 177.584 0.064 0.000 1.181 402 A CA 1.925 53.990 52.037 0.048 0.000 0.623 402 A CB -0.906 18.112 19.000 0.029 0.000 0.818 402 A HN 1.582 nan 8.150 nan 0.000 0.443 403 G N -2.484 106.350 108.800 0.057 0.000 3.440 403 G HA2 0.200 4.158 3.960 -0.003 0.000 0.263 403 G HA3 0.200 4.158 3.960 -0.003 0.000 0.263 403 G C 0.823 175.759 174.900 0.060 0.000 1.236 403 G CA 0.361 45.487 45.100 0.043 0.000 0.927 403 G HN 0.527 nan 8.290 nan 0.000 0.530 404 Y N 1.068 121.354 120.300 -0.023 0.000 2.096 404 Y HA -0.310 4.238 4.550 -0.003 0.000 0.278 404 Y C 2.164 178.051 175.900 -0.020 0.000 1.192 404 Y CA 2.337 60.422 58.100 -0.024 0.000 1.143 404 Y CB 0.196 38.653 38.460 -0.005 0.000 0.963 404 Y HN 0.271 nan 8.280 nan 0.000 0.505 405 D N -0.212 120.243 120.400 0.091 0.000 2.097 405 D HA -0.189 4.449 4.640 -0.003 0.000 0.195 405 D C 1.760 178.007 176.300 -0.088 0.000 0.989 405 D CA 1.834 55.831 54.000 -0.004 0.000 0.827 405 D CB -0.558 40.291 40.800 0.081 0.000 0.966 405 D HN 0.502 nan 8.370 nan 0.000 0.456 406 D N -0.070 120.292 120.400 -0.063 0.000 2.219 406 D HA -0.053 4.585 4.640 -0.003 0.000 0.205 406 D C 2.211 178.440 176.300 -0.119 0.000 0.970 406 D CA 0.346 54.295 54.000 -0.085 0.000 0.851 406 D CB -0.075 40.685 40.800 -0.065 0.000 0.943 406 D HN 0.122 nan 8.370 nan 0.000 0.488 407 L N -0.425 120.713 121.223 -0.142 0.000 2.156 407 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 407 L C 2.261 179.003 176.870 -0.213 0.000 1.095 407 L CA 0.493 55.234 54.840 -0.166 0.000 0.770 407 L CB -0.218 41.744 42.059 -0.162 0.000 0.914 407 L HN 0.144 nan 8.230 nan 0.000 0.439 408 M N -0.751 118.669 119.600 -0.299 0.000 2.200 408 M HA -0.129 4.349 4.480 -0.003 0.000 0.265 408 M C 2.312 178.538 176.300 -0.123 0.000 1.066 408 M CA 1.654 56.784 55.300 -0.283 0.000 1.127 408 M CB -0.687 31.661 32.600 -0.420 0.000 1.379 408 M HN 0.190 nan 8.290 nan 0.000 0.420 409 I N 0.062 120.578 120.570 -0.091 0.000 2.179 409 I HA -0.340 3.829 4.170 -0.003 0.000 0.242 409 I C 2.479 178.550 176.117 -0.076 0.000 1.088 409 I CA 1.299 62.581 61.300 -0.031 0.000 1.357 409 I CB -0.327 37.599 38.000 -0.122 0.000 1.051 409 I HN 0.379 nan 8.210 nan 0.000 0.409 410 Q N 0.356 120.084 119.800 -0.121 0.000 2.135 410 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 410 Q C 2.400 178.348 176.000 -0.087 0.000 0.981 410 Q CA 1.745 57.477 55.803 -0.118 0.000 0.856 410 Q CB -0.270 28.400 28.738 -0.114 0.000 0.902 410 Q HN 0.599 nan 8.270 nan 0.000 0.425 411 A N 1.176 123.942 122.820 -0.090 0.000 1.873 411 A HA -0.159 4.159 4.320 -0.003 0.000 0.215 411 A C 1.991 179.531 177.584 -0.074 0.000 1.186 411 A CA 1.145 53.125 52.037 -0.094 0.000 0.616 411 A CB -0.324 18.600 19.000 -0.127 0.000 0.823 411 A HN 0.187 nan 8.150 nan 0.000 0.442 412 R N -0.729 119.758 120.500 -0.022 0.000 2.115 412 R HA -0.126 4.212 4.340 -0.003 0.000 0.230 412 R C 2.170 178.537 176.300 0.111 0.000 1.111 412 R CA 1.358 57.461 56.100 0.005 0.000 0.976 412 R CB -0.187 30.136 30.300 0.038 0.000 0.870 412 R HN 0.650 nan 8.270 nan 0.000 0.445 413 E N 0.685 121.004 120.200 0.199 0.000 2.085 413 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 413 E C 1.733 178.323 176.600 -0.017 0.000 0.994 413 E CA 1.437 57.923 56.400 0.142 0.000 0.801 413 E CB 0.062 29.733 29.700 -0.048 0.000 0.743 413 E HN 0.083 nan 8.360 nan 0.000 0.453 414 M N -0.281 119.271 119.600 -0.079 0.000 2.236 414 M HA -0.045 4.434 4.480 -0.003 0.000 0.266 414 M C 2.239 178.482 176.300 -0.094 0.000 1.070 414 M CA 0.697 55.926 55.300 -0.118 0.000 1.137 414 M CB -0.627 31.932 32.600 -0.069 0.000 1.378 414 M HN 0.093 nan 8.290 nan 0.000 0.426 415 V N 0.715 120.553 119.914 -0.128 0.000 2.287 415 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 415 V C 2.620 178.625 176.094 -0.149 0.000 1.053 415 V CA 2.243 64.413 62.300 -0.217 0.000 1.027 415 V CB -0.948 30.628 31.823 -0.411 0.000 0.646 415 V HN 0.488 nan 8.190 nan 0.000 0.447 416 R N 0.334 120.772 120.500 -0.103 0.000 2.075 416 R HA -0.198 4.140 4.340 -0.003 0.000 0.232 416 R C 2.399 178.744 176.300 0.074 0.000 1.126 416 R CA 2.075 58.158 56.100 -0.027 0.000 0.963 416 R CB -0.280 30.024 30.300 0.007 0.000 0.858 416 R HN 0.468 nan 8.270 nan 0.000 0.435 417 K N -0.437 119.926 120.400 -0.062 0.000 2.025 417 K HA -0.061 4.258 4.320 -0.003 0.000 0.207 417 K C 2.045 178.590 176.600 -0.093 0.000 1.049 417 K CA 1.426 57.491 56.287 -0.370 0.000 0.933 417 K CB -0.357 31.503 32.500 -1.066 0.000 0.714 417 K HN 0.371 nan 8.250 nan 0.000 0.438 418 G N 0.923 109.732 108.800 0.015 0.000 2.440 418 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.218 418 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.218 418 G C 1.383 176.393 174.900 0.182 0.000 1.154 418 G CA 1.074 46.297 45.100 0.206 0.000 0.767 418 G HN 0.441 nan 8.290 nan 0.000 0.552 419 Q N -0.831 119.003 119.800 0.058 0.000 2.123 419 Q HA -0.007 4.331 4.340 -0.003 0.000 0.199 419 Q C 2.148 177.869 176.000 -0.464 0.000 0.966 419 Q CA 0.936 56.575 55.803 -0.274 0.000 0.845 419 Q CB -0.337 28.408 28.738 0.012 0.000 0.907 419 Q HN 0.479 nan 8.270 nan 0.000 0.439 420 F N -0.325 119.546 119.950 -0.131 0.000 2.161 420 F HA -0.236 4.289 4.527 -0.003 0.000 0.300 420 F C 1.200 177.048 175.800 0.079 0.000 1.089 420 F CA 1.201 59.208 58.000 0.012 0.000 1.282 420 F CB 0.011 39.174 39.000 0.271 0.000 1.010 420 F HN 0.129 nan 8.300 nan 0.000 0.485 421 F N 0.412 120.286 119.950 -0.127 0.000 2.187 421 F HA -0.135 4.391 4.527 -0.003 0.000 0.295 421 F C 2.339 178.124 175.800 -0.024 0.000 1.091 421 F CA 1.320 59.268 58.000 -0.088 0.000 1.308 421 F CB -1.343 37.721 39.000 0.107 0.000 1.030 421 F HN 0.259 nan 8.300 nan 0.000 0.487 422 W N 0.065 121.506 121.300 0.236 0.000 2.402 422 W HA -0.136 4.523 4.660 -0.002 0.000 0.286 422 W C 1.372 177.966 176.519 0.125 0.000 1.221 422 W CA 1.016 58.447 57.345 0.143 0.000 1.257 422 W CB -0.963 28.557 29.460 0.100 0.000 1.120 422 W HN 0.025 nan 8.180 nan 0.000 0.551 423 D N 0.726 120.886 120.400 -0.400 0.000 2.144 423 D HA -0.227 4.411 4.640 -0.003 0.000 0.200 423 D C 1.913 178.163 176.300 -0.083 0.000 0.978 423 D CA 1.234 55.048 54.000 -0.309 0.000 0.833 423 D CB -0.853 39.599 40.800 -0.580 0.000 0.961 423 D HN 0.229 nan 8.370 nan 0.000 0.470 424 Y N 0.252 120.327 120.300 -0.375 0.000 2.193 424 Y HA -0.244 4.304 4.550 -0.003 0.000 0.285 424 Y C 2.085 177.934 175.900 -0.084 0.000 1.166 424 Y CA 1.423 59.322 58.100 -0.335 0.000 1.181 424 Y CB 0.081 38.200 38.460 -0.568 0.000 0.976 424 Y HN -0.119 nan 8.280 nan 0.000 0.520 425 V N -1.496 118.553 119.914 0.225 0.000 2.426 425 V HA -0.188 3.930 4.120 -0.003 0.000 0.242 425 V C 2.454 178.684 176.094 0.226 0.000 1.036 425 V CA 1.518 63.952 62.300 0.222 0.000 1.044 425 V CB -0.652 31.309 31.823 0.229 0.000 0.688 425 V HN 0.447 nan 8.190 nan 0.000 0.462 426 S N 0.967 116.859 115.700 0.319 0.000 2.359 426 S HA -0.247 4.221 4.470 -0.003 0.000 0.223 426 S C 2.118 176.938 174.600 0.366 0.000 1.039 426 S CA 2.011 60.445 58.200 0.389 0.000 1.042 426 S CB -0.441 63.116 63.200 0.596 0.000 0.915 426 S HN 0.598 nan 8.310 nan 0.000 0.439 427 A N 0.909 123.902 122.820 0.288 0.000 2.019 427 A HA 0.033 4.351 4.320 -0.003 0.000 0.219 427 A C 1.281 179.000 177.584 0.225 0.000 1.164 427 A CA 0.860 53.041 52.037 0.240 0.000 0.644 427 A CB -0.407 18.615 19.000 0.036 0.000 0.805 427 A HN 0.626 nan 8.150 nan 0.000 0.449 428 E N 0.429 120.724 120.200 0.160 0.000 2.313 428 E HA 0.107 4.456 4.350 -0.003 0.000 0.276 428 E C -0.197 176.514 176.600 0.186 0.000 1.031 428 E CA -0.313 56.177 56.400 0.150 0.000 0.857 428 E CB 0.337 30.079 29.700 0.071 0.000 1.040 428 E HN 0.414 nan 8.360 nan 0.000 0.408 429 N N 1.371 120.189 118.700 0.196 0.000 2.398 429 N HA -0.071 4.667 4.740 -0.003 0.000 0.188 429 N C 1.186 176.736 175.510 0.068 0.000 1.122 429 N CA 0.370 53.518 53.050 0.163 0.000 0.866 429 N CB 0.359 38.954 38.487 0.180 0.000 0.970 429 N HN 0.364 nan 8.380 nan 0.000 0.462 430 S N -0.266 115.405 115.700 -0.048 0.000 2.558 430 S HA 0.028 4.496 4.470 -0.003 0.000 0.217 430 S C 1.009 175.579 174.600 -0.049 0.000 0.975 430 S CA -0.121 57.949 58.200 -0.217 0.000 0.912 430 S CB -0.013 62.672 63.200 -0.858 0.000 0.776 430 S HN -0.001 nan 8.310 nan 0.000 0.526 431 V N 1.017 120.943 119.914 0.020 0.000 5.487 431 V HA -0.166 3.952 4.120 -0.003 0.000 0.302 431 V C 1.524 177.623 176.094 0.009 0.000 0.511 431 V CA 0.658 62.970 62.300 0.019 0.000 0.684 431 V CB -2.843 28.920 31.823 -0.099 0.000 0.458 431 V HN 1.219 nan 8.190 nan 0.000 1.195 432 G N -0.803 108.024 108.800 0.044 0.000 2.241 432 G HA2 -0.397 3.562 3.960 -0.003 0.000 0.244 432 G HA3 -0.397 3.562 3.960 -0.003 0.000 0.244 432 G C 0.378 175.322 174.900 0.073 0.000 0.998 432 G CA 0.544 45.679 45.100 0.059 0.000 0.621 432 G HN 1.325 nan 8.290 nan 0.000 0.519 433 F N 1.525 121.442 119.950 -0.056 0.000 2.171 433 F HA 0.034 4.559 4.527 -0.003 0.000 0.300 433 F C 2.374 178.229 175.800 0.092 0.000 1.090 433 F CA 2.519 60.510 58.000 -0.015 0.000 1.293 433 F CB -0.285 38.679 39.000 -0.059 0.000 1.013 433 F HN 0.445 nan 8.300 nan 0.000 0.486 434 H N -1.550 117.505 119.070 -0.025 0.000 2.387 434 H HA -0.085 4.469 4.556 -0.003 0.000 0.299 434 H C 0.374 175.634 175.328 -0.114 0.000 1.090 434 H CA 1.035 57.050 56.048 -0.054 0.000 1.332 434 H CB 0.009 29.847 29.762 0.126 0.000 1.386 434 H HN 0.050 nan 8.280 nan 0.000 0.516 435 N N -1.045 117.681 118.700 0.044 0.000 2.751 435 N HA 0.076 4.814 4.740 -0.003 0.000 0.238 435 N C -2.409 173.101 175.510 0.000 0.000 1.351 435 N CA -1.388 51.655 53.050 -0.011 0.000 0.751 435 N CB 0.926 39.420 38.487 0.013 0.000 1.342 435 N HN -0.077 nan 8.380 nan 0.000 0.540 436 P HA -0.106 nan 4.420 nan 0.000 0.214 436 P C 1.115 178.427 177.300 0.020 0.000 1.163 436 P CA 1.608 64.716 63.100 0.015 0.000 0.889 436 P CB 0.371 32.084 31.700 0.022 0.000 0.790 437 A N -0.379 122.443 122.820 0.004 0.000 1.933 437 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 437 A C 2.288 179.877 177.584 0.008 0.000 1.175 437 A CA 1.699 53.739 52.037 0.006 0.000 0.628 437 A CB -1.184 17.812 19.000 -0.007 0.000 0.814 437 A HN 0.098 nan 8.150 nan 0.000 0.444 438 K N -0.359 120.044 120.400 0.006 0.000 2.057 438 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 438 K C 2.202 178.824 176.600 0.036 0.000 1.049 438 K CA 1.120 57.414 56.287 0.012 0.000 0.931 438 K CB -0.284 32.224 32.500 0.012 0.000 0.714 438 K HN 0.394 nan 8.250 nan 0.000 0.440 439 A N 1.413 124.270 122.820 0.061 0.000 1.855 439 A HA -0.125 4.194 4.320 -0.003 0.000 0.215 439 A C 2.147 179.771 177.584 0.067 0.000 1.191 439 A CA 1.216 53.304 52.037 0.086 0.000 0.613 439 A CB -0.632 18.421 19.000 0.088 0.000 0.829 439 A HN 0.270 nan 8.150 nan 0.000 0.442 440 L N -0.541 120.709 121.223 0.044 0.000 2.017 440 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 440 L C 2.459 179.344 176.870 0.026 0.000 1.073 440 L CA 1.947 56.804 54.840 0.029 0.000 0.745 440 L CB -0.684 41.386 42.059 0.019 0.000 0.894 440 L HN 0.534 nan 8.230 nan 0.000 0.432 441 D N -0.546 119.869 120.400 0.025 0.000 2.117 441 D HA -0.176 4.463 4.640 -0.003 0.000 0.197 441 D C 1.970 178.302 176.300 0.054 0.000 0.987 441 D CA 1.710 55.724 54.000 0.023 0.000 0.829 441 D CB 0.131 40.943 40.800 0.019 0.000 0.961 441 D HN 0.132 nan 8.370 nan 0.000 0.460 442 T N 0.226 114.826 114.554 0.077 0.000 2.684 442 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 442 T C 2.015 176.834 174.700 0.199 0.000 1.036 442 T CA 1.140 63.335 62.100 0.158 0.000 1.148 442 T CB -0.366 68.509 68.868 0.012 0.000 0.863 442 T HN 0.178 nan 8.240 nan 0.000 0.436 443 L N 0.596 121.894 121.223 0.125 0.000 2.141 443 L HA -0.033 4.306 4.340 -0.003 0.000 0.209 443 L C 3.025 179.914 176.870 0.032 0.000 1.094 443 L CA 1.021 55.926 54.840 0.109 0.000 0.763 443 L CB -0.643 41.464 42.059 0.080 0.000 0.908 443 L HN 0.250 nan 8.230 nan 0.000 0.437 444 A N -0.463 122.354 122.820 -0.006 0.000 1.930 444 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 444 A C 2.233 179.720 177.584 -0.162 0.000 1.175 444 A CA 1.340 53.337 52.037 -0.067 0.000 0.627 444 A CB -0.336 18.630 19.000 -0.056 0.000 0.815 444 A HN 0.455 nan 8.150 nan 0.000 0.443 445 Q N -0.800 118.884 119.800 -0.193 0.000 2.083 445 Q HA -0.109 4.230 4.340 -0.003 0.000 0.198 445 Q C 2.425 177.930 176.000 -0.825 0.000 0.969 445 Q CA 1.342 56.821 55.803 -0.539 0.000 0.838 445 Q CB -0.250 28.230 28.738 -0.430 0.000 0.900 445 Q HN 0.677 nan 8.270 nan 0.000 0.436 446 S N 1.012 116.533 115.700 -0.298 0.000 2.368 446 S HA -0.342 4.126 4.470 -0.003 0.000 0.226 446 S C 2.016 176.554 174.600 -0.104 0.000 1.044 446 S CA 2.048 60.207 58.200 -0.068 0.000 1.062 446 S CB -0.182 63.163 63.200 0.242 0.000 0.931 446 S HN 0.371 nan 8.310 nan 0.000 0.440 447 Q N 0.360 120.098 119.800 -0.104 0.000 2.135 447 Q HA -0.170 4.168 4.340 -0.003 0.000 0.204 447 Q C 2.249 178.156 176.000 -0.154 0.000 0.981 447 Q CA 2.085 57.834 55.803 -0.091 0.000 0.856 447 Q CB -0.299 28.390 28.738 -0.081 0.000 0.902 447 Q HN 0.732 nan 8.270 nan 0.000 0.425 448 Q N -0.843 118.778 119.800 -0.298 0.000 2.050 448 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 448 Q C 1.862 177.738 176.000 -0.206 0.000 0.980 448 Q CA 1.985 57.603 55.803 -0.308 0.000 0.840 448 Q CB -0.218 28.249 28.738 -0.451 0.000 0.898 448 Q HN 0.476 nan 8.270 nan 0.000 0.424 449 F N 0.095 119.945 119.950 -0.166 0.000 2.102 449 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 449 F C 2.623 178.344 175.800 -0.132 0.000 1.105 449 F CA 0.570 58.457 58.000 -0.189 0.000 1.239 449 F CB -0.274 38.550 39.000 -0.293 0.000 0.991 449 F HN -0.006 nan 8.300 nan 0.000 0.474 450 S N -0.254 115.495 115.700 0.081 0.000 2.370 450 S HA -0.306 4.162 4.470 -0.003 0.000 0.226 450 S C 1.866 176.459 174.600 -0.011 0.000 1.033 450 S CA 1.667 59.883 58.200 0.025 0.000 1.011 450 S CB -0.464 62.763 63.200 0.044 0.000 0.852 450 S HN 0.303 nan 8.310 nan 0.000 0.457 451 Q N 1.632 121.419 119.800 -0.022 0.000 2.119 451 Q HA 0.027 4.366 4.340 -0.003 0.000 0.201 451 Q C 1.947 177.933 176.000 -0.023 0.000 0.972 451 Q CA 1.569 57.355 55.803 -0.028 0.000 0.847 451 Q CB -0.274 28.440 28.738 -0.040 0.000 0.903 451 Q HN 0.475 nan 8.270 nan 0.000 0.433 452 K N -0.770 119.621 120.400 -0.015 0.000 2.097 452 K HA -0.130 4.189 4.320 -0.003 0.000 0.206 452 K C 1.849 178.430 176.600 -0.032 0.000 1.049 452 K CA 1.176 57.455 56.287 -0.013 0.000 0.933 452 K CB -0.269 32.239 32.500 0.013 0.000 0.717 452 K HN 0.280 nan 8.250 nan 0.000 0.442 453 A N 1.182 123.979 122.820 -0.039 0.000 1.902 453 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 453 A C 2.044 179.584 177.584 -0.074 0.000 1.181 453 A CA 1.477 53.472 52.037 -0.070 0.000 0.623 453 A CB -0.551 18.394 19.000 -0.092 0.000 0.818 453 A HN 0.321 nan 8.150 nan 0.000 0.443 454 I N 0.032 120.569 120.570 -0.055 0.000 2.208 454 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 454 I C 1.786 177.879 176.117 -0.040 0.000 1.097 454 I CA 1.578 62.852 61.300 -0.044 0.000 1.363 454 I CB -0.381 37.605 38.000 -0.023 0.000 1.051 454 I HN 0.246 nan 8.210 nan 0.000 0.413 455 D N 0.563 120.946 120.400 -0.029 0.000 2.144 455 D HA -0.092 4.546 4.640 -0.003 0.000 0.200 455 D C 2.326 178.588 176.300 -0.063 0.000 0.978 455 D CA 1.207 55.199 54.000 -0.014 0.000 0.833 455 D CB -0.185 40.616 40.800 0.002 0.000 0.961 455 D HN 0.298 nan 8.370 nan 0.000 0.470 456 L N 0.596 121.771 121.223 -0.081 0.000 2.072 456 L HA -0.029 4.310 4.340 -0.003 0.000 0.205 456 L C 2.497 179.271 176.870 -0.159 0.000 1.079 456 L CA 0.988 55.759 54.840 -0.115 0.000 0.752 456 L CB -0.403 41.593 42.059 -0.105 0.000 0.906 456 L HN -0.058 nan 8.230 nan 0.000 0.436 457 A N -0.318 122.413 122.820 -0.149 0.000 2.019 457 A HA -0.182 4.137 4.320 -0.003 0.000 0.219 457 A C 2.341 179.799 177.584 -0.210 0.000 1.164 457 A CA 1.501 53.438 52.037 -0.167 0.000 0.644 457 A CB -0.395 18.530 19.000 -0.126 0.000 0.805 457 A HN 0.335 nan 8.150 nan 0.000 0.449 458 M N -1.438 118.026 119.600 -0.226 0.000 2.156 458 M HA -0.098 4.381 4.480 -0.003 0.000 0.264 458 M C 2.188 178.038 176.300 -0.751 0.000 1.067 458 M CA 1.535 56.609 55.300 -0.376 0.000 1.131 458 M CB -0.483 32.011 32.600 -0.178 0.000 1.368 458 M HN 0.575 nan 8.290 nan 0.000 0.416 459 E N 0.611 120.453 120.200 -0.598 0.000 2.153 459 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 459 E C 1.846 178.260 176.600 -0.311 0.000 0.988 459 E CA 1.178 57.267 56.400 -0.519 0.000 0.811 459 E CB 0.134 29.695 29.700 -0.233 0.000 0.746 459 E HN 0.456 nan 8.360 nan 0.000 0.466 460 A N 0.350 123.031 122.820 -0.231 0.000 2.014 460 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 460 A C 2.126 179.737 177.584 0.044 0.000 1.163 460 A CA 1.658 53.650 52.037 -0.075 0.000 0.652 460 A CB -0.317 18.578 19.000 -0.176 0.000 0.808 460 A HN 0.361 nan 8.150 nan 0.000 0.449 461 T N -3.784 110.664 114.554 -0.177 0.000 3.176 461 T HA 0.302 4.650 4.350 -0.003 0.000 0.263 461 T C 0.414 174.951 174.700 -0.273 0.000 1.021 461 T CA 0.376 62.286 62.100 -0.316 0.000 0.905 461 T CB -0.216 68.142 68.868 -0.851 0.000 1.057 461 T HN 0.537 nan 8.240 nan 0.000 0.558 462 Q N 0.092 119.749 119.800 -0.239 0.000 2.401 462 Q HA -0.295 4.043 4.340 -0.003 0.000 0.244 462 Q C -0.707 175.313 176.000 0.033 0.000 0.941 462 Q CA 1.128 56.860 55.803 -0.119 0.000 1.179 462 Q CB -2.134 26.635 28.738 0.053 0.000 1.665 462 Q HN 0.862 nan 8.270 nan 0.000 0.547 463 Y N -4.456 115.795 120.300 -0.082 0.000 4.524 463 Y HA -0.185 4.364 4.550 -0.003 0.000 0.249 463 Y C 1.327 177.188 175.900 -0.064 0.000 1.173 463 Y CA 0.464 58.518 58.100 -0.076 0.000 2.157 463 Y CB -1.826 36.614 38.460 -0.034 0.000 1.626 463 Y HN 0.304 nan 8.280 nan 0.000 0.732 464 G N 0.674 109.452 108.800 -0.036 0.000 2.572 464 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.216 464 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.216 464 G C 1.395 176.306 174.900 0.018 0.000 1.133 464 G CA 0.911 46.032 45.100 0.034 0.000 0.791 464 G HN 0.732 nan 8.290 nan 0.000 0.538 465 I N -2.020 118.466 120.570 -0.140 0.000 3.603 465 I HA 0.332 4.500 4.170 -0.003 0.000 0.297 465 I C 2.287 178.424 176.117 0.033 0.000 1.269 465 I CA 0.501 61.781 61.300 -0.032 0.000 1.361 465 I CB -0.113 37.829 38.000 -0.097 0.000 1.063 465 I HN -0.042 nan 8.210 nan 0.000 0.448 466 G N 3.325 112.158 108.800 0.055 0.000 2.469 466 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.219 466 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.219 466 G C 1.644 176.578 174.900 0.057 0.000 1.150 466 G CA 1.421 46.565 45.100 0.073 0.000 0.763 466 G HN 0.686 nan 8.290 nan 0.000 0.561 467 K N 0.110 120.547 120.400 0.062 0.000 2.280 467 K HA -0.001 4.317 4.320 -0.003 0.000 0.202 467 K C 1.385 178.016 176.600 0.051 0.000 1.047 467 K CA 1.596 57.914 56.287 0.053 0.000 0.942 467 K CB 0.004 32.538 32.500 0.058 0.000 0.739 467 K HN 0.136 nan 8.250 nan 0.000 0.457 468 D N 0.557 120.994 120.400 0.061 0.000 2.348 468 D HA 0.056 4.694 4.640 -0.003 0.000 0.211 468 D C 1.040 177.371 176.300 0.051 0.000 0.998 468 D CA 0.617 54.654 54.000 0.062 0.000 0.873 468 D CB 0.327 41.178 40.800 0.084 0.000 0.925 468 D HN 0.242 nan 8.370 nan 0.000 0.524 469 L N 0.156 121.406 121.223 0.044 0.000 2.818 469 L HA 0.170 4.508 4.340 -0.003 0.000 0.243 469 L C 1.884 178.768 176.870 0.024 0.000 1.185 469 L CA -0.050 54.812 54.840 0.035 0.000 0.988 469 L CB 0.497 42.577 42.059 0.034 0.000 1.292 469 L HN -0.196 nan 8.230 nan 0.000 0.519 470 S N 0.048 115.761 115.700 0.022 0.000 2.362 470 S HA 0.042 4.510 4.470 -0.003 0.000 0.221 470 S C 1.509 176.113 174.600 0.006 0.000 1.032 470 S CA 0.926 59.134 58.200 0.014 0.000 0.973 470 S CB 0.008 63.216 63.200 0.014 0.000 0.849 470 S HN 0.573 nan 8.310 nan 0.000 0.465 471 G N 1.240 110.043 108.800 0.005 0.000 2.441 471 G HA2 0.086 4.044 3.960 -0.003 0.000 0.258 471 G HA3 0.086 4.044 3.960 -0.003 0.000 0.258 471 G C -0.367 174.532 174.900 -0.002 0.000 1.487 471 G CA -0.299 44.801 45.100 -0.001 0.000 1.058 471 G HN 0.308 nan 8.290 nan 0.000 0.552 472 D N -0.849 119.549 120.400 -0.004 0.000 2.351 472 D HA 0.061 4.699 4.640 -0.003 0.000 0.251 472 D C 1.392 177.696 176.300 0.006 0.000 1.137 472 D CA -0.593 53.407 54.000 -0.001 0.000 0.879 472 D CB 1.253 42.049 40.800 -0.006 0.000 1.181 472 D HN 0.042 nan 8.370 nan 0.000 0.448 473 I N 4.179 124.759 120.570 0.017 0.000 2.423 473 I HA -0.225 3.944 4.170 -0.003 0.000 0.254 473 I C 1.934 178.094 176.117 0.072 0.000 1.151 473 I CA 1.468 62.783 61.300 0.026 0.000 1.421 473 I CB 0.014 38.017 38.000 0.005 0.000 1.079 473 I HN 0.401 nan 8.210 nan 0.000 0.431 474 K N -0.725 119.723 120.400 0.080 0.000 2.283 474 K HA -0.077 4.241 4.320 -0.003 0.000 0.202 474 K C 1.760 178.352 176.600 -0.013 0.000 1.048 474 K CA 1.623 57.938 56.287 0.047 0.000 0.948 474 K CB -0.222 32.262 32.500 -0.026 0.000 0.742 474 K HN 0.401 nan 8.250 nan 0.000 0.458 475 T N 1.725 116.268 114.554 -0.019 0.000 2.983 475 T HA 0.026 4.374 4.350 -0.003 0.000 0.250 475 T C 1.922 176.588 174.700 -0.057 0.000 1.037 475 T CA 0.617 62.692 62.100 -0.041 0.000 1.142 475 T CB 0.018 68.868 68.868 -0.030 0.000 0.876 475 T HN 0.299 nan 8.240 nan 0.000 0.455 476 I N -0.208 120.337 120.570 -0.041 0.000 2.500 476 I HA 0.154 4.323 4.170 -0.003 0.000 0.252 476 I C 0.054 176.111 176.117 -0.100 0.000 1.142 476 I CA 0.975 62.245 61.300 -0.049 0.000 1.451 476 I CB -0.084 37.909 38.000 -0.012 0.000 1.093 476 I HN -0.092 nan 8.210 nan 0.000 0.430 477 V N 3.962 123.808 119.914 -0.114 0.000 2.380 477 V HA 0.422 4.540 4.120 -0.003 0.000 0.272 477 V C -2.524 173.527 176.094 -0.072 0.000 1.011 477 V CA -1.362 60.795 62.300 -0.238 0.000 0.826 477 V CB 0.823 32.389 31.823 -0.428 0.000 1.040 477 V HN 0.095 nan 8.190 nan 0.000 0.441 478 P HA 0.186 nan 4.420 nan 0.000 0.268 478 P C -2.604 174.761 177.300 0.109 0.000 1.205 478 P CA -1.163 61.928 63.100 -0.015 0.000 0.771 478 P CB -0.044 31.596 31.700 -0.101 0.000 0.858 479 P HA 0.015 nan 4.420 nan 0.000 0.261 479 P C -0.247 177.034 177.300 -0.033 0.000 1.183 479 P CA 0.734 63.723 63.100 -0.185 0.000 0.761 479 P CB 0.019 31.477 31.700 -0.403 0.000 0.785 480 I N 4.328 124.892 120.570 -0.010 0.000 2.363 480 I HA 0.012 4.181 4.170 -0.003 0.000 0.292 480 I C 1.587 177.778 176.117 0.123 0.000 1.075 480 I CA -0.121 61.205 61.300 0.042 0.000 1.333 480 I CB 0.711 38.734 38.000 0.038 0.000 1.415 480 I HN 0.361 nan 8.210 nan 0.000 0.502 481 L N 7.173 128.482 121.223 0.143 0.000 2.127 481 L HA 0.145 4.483 4.340 -0.003 0.000 0.203 481 L C 0.643 177.639 176.870 0.210 0.000 1.080 481 L CA 1.657 56.587 54.840 0.150 0.000 0.768 481 L CB -0.106 42.025 42.059 0.120 0.000 0.924 481 L HN 0.355 nan 8.230 nan 0.000 0.444 482 K N 0.587 121.160 120.400 0.289 0.000 2.292 482 K HA 0.523 4.841 4.320 -0.003 0.000 0.257 482 K C -1.125 175.740 176.600 0.441 0.000 0.940 482 K CA -0.429 56.044 56.287 0.311 0.000 0.811 482 K CB 2.102 34.789 32.500 0.312 0.000 1.120 482 K HN -0.018 nan 8.250 nan 0.000 0.428 483 M N 2.906 122.685 119.600 0.298 0.000 2.323 483 M HA 0.156 4.634 4.480 -0.003 0.000 0.278 483 M C -1.901 174.537 176.300 0.230 0.000 1.069 483 M CA -0.645 54.828 55.300 0.288 0.000 0.950 483 M CB 1.875 34.667 32.600 0.319 0.000 1.879 483 M HN 0.830 nan 8.290 nan 0.000 0.491 484 N N 1.262 120.054 118.700 0.154 0.000 2.934 484 N HA 0.547 5.285 4.740 -0.003 0.000 0.253 484 N C -0.091 175.382 175.510 -0.062 0.000 1.466 484 N CA -0.852 52.289 53.050 0.152 0.000 0.858 484 N CB 1.144 39.656 38.487 0.041 0.000 1.459 484 N HN 0.502 nan 8.380 nan 0.000 0.532 485 R N -0.460 119.802 120.500 -0.396 0.000 2.127 485 R HA -0.107 4.231 4.340 -0.003 0.000 0.238 485 R C 1.437 177.407 176.300 -0.550 0.000 1.134 485 R CA 1.544 57.284 56.100 -0.599 0.000 0.975 485 R CB -0.159 29.767 30.300 -0.623 0.000 0.865 485 R HN 0.640 nan 8.270 nan 0.000 0.447 486 K N 0.889 120.978 120.400 -0.519 0.000 2.031 486 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 486 K C 1.879 178.284 176.600 -0.326 0.000 1.049 486 K CA 0.939 56.930 56.287 -0.494 0.000 0.939 486 K CB -0.014 32.303 32.500 -0.305 0.000 0.717 486 K HN 0.060 nan 8.250 nan 0.000 0.438 487 L N 0.735 121.763 121.223 -0.324 0.000 2.131 487 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 487 L C 2.590 179.333 176.870 -0.212 0.000 1.092 487 L CA 1.249 55.813 54.840 -0.459 0.000 0.759 487 L CB -0.322 41.187 42.059 -0.918 0.000 0.903 487 L HN 0.410 nan 8.230 nan 0.000 0.435 488 Q N -0.277 119.450 119.800 -0.122 0.000 2.488 488 Q HA -0.174 4.164 4.340 -0.003 0.000 0.211 488 Q C 1.935 177.908 176.000 -0.045 0.000 0.967 488 Q CA 0.676 56.466 55.803 -0.022 0.000 0.926 488 Q CB 0.212 28.964 28.738 0.023 0.000 0.992 488 Q HN 0.588 nan 8.270 nan 0.000 0.506 489 Q N -0.139 119.596 119.800 -0.109 0.000 2.331 489 Q HA -0.044 4.294 4.340 -0.003 0.000 0.203 489 Q C 0.040 176.022 176.000 -0.030 0.000 0.944 489 Q CA 0.235 55.985 55.803 -0.089 0.000 0.892 489 Q CB 0.323 28.970 28.738 -0.152 0.000 0.983 489 Q HN 0.163 nan 8.270 nan 0.000 0.482 490 D N 0.867 121.265 120.400 -0.005 0.000 2.338 490 D HA 0.042 4.680 4.640 -0.003 0.000 0.255 490 D C -1.920 174.449 176.300 0.116 0.000 1.237 490 D CA -2.044 51.989 54.000 0.056 0.000 0.883 490 D CB 1.410 42.252 40.800 0.069 0.000 1.087 490 D HN -0.044 nan 8.370 nan 0.000 0.485 491 P HA -0.025 nan 4.420 nan 0.000 0.229 491 P C 0.813 178.176 177.300 0.106 0.000 1.160 491 P CA 0.505 63.656 63.100 0.084 0.000 0.777 491 P CB 0.600 32.334 31.700 0.055 0.000 0.814 492 E N -1.289 118.986 120.200 0.125 0.000 2.122 492 E HA -0.045 4.304 4.350 -0.003 0.000 0.190 492 E C 1.638 178.348 176.600 0.183 0.000 0.977 492 E CA 0.600 57.078 56.400 0.130 0.000 0.820 492 E CB -0.940 28.827 29.700 0.113 0.000 0.770 492 E HN 0.282 nan 8.360 nan 0.000 0.462 493 F N 1.236 121.237 119.950 0.085 0.000 2.186 493 F HA -0.113 4.412 4.527 -0.003 0.000 0.299 493 F C 1.816 177.745 175.800 0.216 0.000 1.090 493 F CA 1.003 59.082 58.000 0.131 0.000 1.307 493 F CB 0.037 39.084 39.000 0.077 0.000 1.019 493 F HN -0.098 nan 8.300 nan 0.000 0.489 494 M N 0.299 119.983 119.600 0.141 0.000 2.700 494 M HA -0.072 4.406 4.480 -0.003 0.000 0.249 494 M C 1.156 177.585 176.300 0.215 0.000 1.082 494 M CA 1.124 56.489 55.300 0.108 0.000 1.077 494 M CB -1.100 31.551 32.600 0.085 0.000 1.477 494 M HN 0.199 nan 8.290 nan 0.000 0.529 495 K N -0.499 119.986 120.400 0.140 0.000 2.358 495 K HA 0.083 4.401 4.320 -0.003 0.000 0.200 495 K C 1.433 178.063 176.600 0.050 0.000 1.030 495 K CA 0.329 56.677 56.287 0.102 0.000 1.097 495 K CB 0.382 32.923 32.500 0.069 0.000 0.862 495 K HN 0.332 nan 8.250 nan 0.000 0.534 496 T N -1.567 113.000 114.554 0.021 0.000 3.129 496 T HA 0.022 4.370 4.350 -0.003 0.000 0.251 496 T C 0.274 174.862 174.700 -0.187 0.000 1.117 496 T CA 0.178 62.231 62.100 -0.078 0.000 1.034 496 T CB -0.071 68.732 68.868 -0.108 0.000 0.968 496 T HN 0.044 nan 8.240 nan 0.000 0.526 497 H N 0.040 118.862 119.070 -0.414 0.000 3.029 497 H HA 0.347 4.902 4.556 -0.002 0.000 0.358 497 H C 0.315 175.483 175.328 -0.267 0.000 1.129 497 H CA -0.719 54.996 56.048 -0.556 0.000 1.230 497 H CB 2.402 31.428 29.762 -1.227 0.000 1.827 497 H HN 0.022 nan 8.280 nan 0.000 0.530 498 K N 2.632 122.978 120.400 -0.090 0.000 2.211 498 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 498 K C 0.923 177.867 176.600 0.573 0.000 1.047 498 K CA 1.630 58.035 56.287 0.197 0.000 0.935 498 K CB 0.100 32.692 32.500 0.154 0.000 0.728 498 K HN 0.380 nan 8.250 nan 0.000 0.452 499 W N -0.286 121.272 121.300 0.431 0.000 2.678 499 W HA 0.042 4.700 4.660 -0.002 0.000 0.256 499 W C 1.249 178.079 176.519 0.518 0.000 1.280 499 W CA 0.048 57.666 57.345 0.456 0.000 1.345 499 W CB -0.308 29.307 29.460 0.258 0.000 1.118 499 W HN 0.034 nan 8.180 nan 0.000 0.629 500 F N 0.968 121.171 119.950 0.422 0.000 2.407 500 F HA -0.151 4.374 4.527 -0.002 0.000 0.299 500 F C 2.426 178.318 175.800 0.154 0.000 1.097 500 F CA 1.063 59.198 58.000 0.225 0.000 1.422 500 F CB -1.491 37.574 39.000 0.109 0.000 1.067 500 F HN 0.175 nan 8.300 nan 0.000 0.539 501 Q N -0.825 119.146 119.800 0.284 0.000 2.439 501 Q HA -0.209 4.130 4.340 -0.003 0.000 0.211 501 Q C 0.760 176.671 176.000 -0.148 0.000 0.978 501 Q CA 1.606 57.407 55.803 -0.005 0.000 0.897 501 Q CB -0.646 27.994 28.738 -0.162 0.000 0.956 501 Q HN 0.444 nan 8.270 nan 0.000 0.483 502 Y N 0.323 120.710 120.300 0.145 0.000 2.458 502 Y HA 0.371 4.919 4.550 -0.003 0.000 0.256 502 Y C 0.171 176.115 175.900 0.073 0.000 1.159 502 Y CA -0.381 57.766 58.100 0.078 0.000 1.261 502 Y CB 0.754 39.227 38.460 0.020 0.000 1.119 502 Y HN 0.012 nan 8.280 nan 0.000 0.524 503 L N 2.014 123.360 121.223 0.205 0.000 2.342 503 L HA 0.491 4.830 4.340 -0.003 0.000 0.271 503 L C -2.304 174.622 176.870 0.094 0.000 1.008 503 L CA -2.287 52.636 54.840 0.140 0.000 0.818 503 L CB 1.614 43.749 42.059 0.126 0.000 1.296 503 L HN -0.164 nan 8.230 nan 0.000 0.427 504 P HA 0.122 nan 4.420 nan 0.000 0.274 504 P C -0.704 176.623 177.300 0.045 0.000 1.231 504 P CA -0.336 62.798 63.100 0.056 0.000 0.790 504 P CB 1.163 32.895 31.700 0.053 0.000 0.951 505 V N 3.718 123.654 119.914 0.036 0.000 2.455 505 V HA 0.077 4.195 4.120 -0.003 0.000 0.273 505 V C 0.967 177.069 176.094 0.014 0.000 1.045 505 V CA -0.321 61.995 62.300 0.026 0.000 0.976 505 V CB 0.003 31.845 31.823 0.030 0.000 0.993 505 V HN 0.356 nan 8.190 nan 0.000 0.475 506 L N 7.035 128.256 121.223 -0.003 0.000 2.452 506 L HA 0.303 4.641 4.340 -0.003 0.000 0.267 506 L C -2.030 174.824 176.870 -0.028 0.000 1.188 506 L CA -1.627 53.201 54.840 -0.020 0.000 0.821 506 L CB 0.213 42.237 42.059 -0.057 0.000 1.102 506 L HN 0.409 nan 8.230 nan 0.000 0.470 507 P HA 0.021 nan 4.420 nan 0.000 0.268 507 P C -0.881 176.397 177.300 -0.035 0.000 1.204 507 P CA -0.238 62.852 63.100 -0.017 0.000 0.768 507 P CB 0.262 31.959 31.700 -0.005 0.000 0.842 508 K N 2.113 122.496 120.400 -0.028 0.000 2.472 508 K HA 0.379 4.697 4.320 -0.003 0.000 0.280 508 K C 0.086 176.676 176.600 -0.017 0.000 1.028 508 K CA 0.471 56.739 56.287 -0.033 0.000 1.045 508 K CB -0.054 32.435 32.500 -0.017 0.000 0.902 508 K HN 0.549 nan 8.250 nan 0.000 0.478 509 A N 3.811 126.623 122.820 -0.014 0.000 2.540 509 A HA 0.304 4.622 4.320 -0.003 0.000 0.297 509 A C -1.044 176.615 177.584 0.125 0.000 1.056 509 A CA -0.989 51.074 52.037 0.044 0.000 0.700 509 A CB 1.063 20.099 19.000 0.059 0.000 1.280 509 A HN 0.630 nan 8.150 nan 0.000 0.398 510 D N 1.418 121.889 120.400 0.117 0.000 2.312 510 D HA 0.184 4.823 4.640 -0.003 0.000 0.248 510 D C -0.005 176.387 176.300 0.152 0.000 1.086 510 D CA -0.090 53.992 54.000 0.137 0.000 0.948 510 D CB 0.948 41.775 40.800 0.044 0.000 1.162 510 D HN 0.658 nan 8.370 nan 0.000 0.446 511 Q N 0.791 120.629 119.800 0.064 0.000 2.274 511 Q HA 0.035 4.374 4.340 -0.003 0.000 0.280 511 Q C 0.601 176.488 176.000 -0.189 0.000 1.047 511 Q CA -0.200 55.444 55.803 -0.264 0.000 0.907 511 Q CB 0.957 29.512 28.738 -0.307 0.000 1.171 511 Q HN 0.282 nan 8.270 nan 0.000 0.381 512 V N 4.336 124.118 119.914 -0.220 0.000 2.500 512 V HA -0.034 4.084 4.120 -0.003 0.000 0.243 512 V C -0.070 175.788 176.094 -0.393 0.000 1.039 512 V CA 0.772 62.895 62.300 -0.296 0.000 1.053 512 V CB 0.001 31.646 31.823 -0.298 0.000 0.695 512 V HN 0.669 nan 8.190 nan 0.000 0.463 513 W N 0.046 121.226 121.300 -0.200 0.000 2.573 513 W HA 0.539 5.197 4.660 -0.003 0.000 0.326 513 W C -0.665 175.735 176.519 -0.199 0.000 1.049 513 W CA -0.501 56.741 57.345 -0.172 0.000 1.220 513 W CB 1.135 30.495 29.460 -0.166 0.000 1.373 513 W HN -0.017 nan 8.180 nan 0.000 0.507 514 D N 2.152 122.612 120.400 0.100 0.000 2.408 514 D HA 0.453 5.091 4.640 -0.003 0.000 0.261 514 D C 0.878 177.173 176.300 -0.009 0.000 1.190 514 D CA 0.505 54.510 54.000 0.008 0.000 0.910 514 D CB 0.232 41.039 40.800 0.012 0.000 1.097 514 D HN 0.560 nan 8.370 nan 0.000 0.522 515 G N 3.212 111.895 108.800 -0.195 0.000 2.629 515 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.313 515 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.313 515 G C 0.920 175.839 174.900 0.031 0.000 1.217 515 G CA 0.639 45.595 45.100 -0.240 0.000 0.994 515 G HN 0.558 nan 8.290 nan 0.000 0.549 516 Q N 0.729 120.599 119.800 0.118 0.000 2.424 516 Q HA 0.119 4.457 4.340 -0.003 0.000 0.204 516 Q C 0.530 176.737 176.000 0.345 0.000 0.933 516 Q CA 0.681 56.623 55.803 0.232 0.000 0.929 516 Q CB 0.139 28.991 28.738 0.191 0.000 1.037 516 Q HN 0.547 nan 8.270 nan 0.000 0.511 517 K N 1.178 121.719 120.400 0.235 0.000 2.234 517 K HA 0.273 4.591 4.320 -0.003 0.000 0.282 517 K C -0.533 176.084 176.600 0.029 0.000 1.039 517 K CA -0.230 56.134 56.287 0.128 0.000 0.928 517 K CB 1.023 33.561 32.500 0.063 0.000 1.039 517 K HN -0.068 nan 8.250 nan 0.000 0.470 518 R N 2.462 122.849 120.500 -0.188 0.000 2.340 518 R HA 0.261 4.599 4.340 -0.003 0.000 0.300 518 R C -0.066 176.082 176.300 -0.253 0.000 1.069 518 R CA -0.276 55.553 56.100 -0.452 0.000 0.984 518 R CB 0.366 30.320 30.300 -0.577 0.000 1.003 518 R HN 0.395 nan 8.270 nan 0.000 0.459 519 L N 0.000 121.073 121.223 -0.250 0.000 2.949 519 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 519 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 519 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502