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_E 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 3.965 3.960 0.008 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 -0.760 118.540 119.300 0.001 0.000 3.199 27 C HA 0.825 5.290 4.460 0.008 0.000 0.376 27 C C -0.657 174.334 174.990 0.001 0.000 1.023 27 C CA -0.533 58.486 59.018 0.001 0.000 1.304 27 C CB 0.154 27.894 27.740 0.001 0.000 1.676 27 C HN 1.550 nan 8.230 nan 0.000 0.553 28 S N 1.521 117.221 115.700 0.001 0.000 2.535 28 S HA 0.537 5.012 4.470 0.008 0.000 0.272 28 S C -1.279 173.322 174.600 0.000 0.000 1.149 28 S CA -0.048 58.153 58.200 0.000 0.000 0.888 28 S CB 1.714 64.914 63.200 0.000 0.000 1.110 28 S HN 0.901 nan 8.310 nan 0.000 0.463 29 D N 2.112 122.513 120.400 0.001 0.000 2.443 29 D HA 0.266 4.910 4.640 0.008 0.000 0.239 29 D C 0.312 176.613 176.300 0.000 0.000 1.136 29 D CA 0.103 54.104 54.000 0.001 0.000 0.879 29 D CB 0.818 41.619 40.800 0.002 0.000 1.195 29 D HN 0.362 nan 8.370 nan 0.000 0.443 30 V N 1.936 121.850 119.914 0.000 0.000 2.999 30 V HA 0.096 4.221 4.120 0.008 0.000 0.307 30 V C 0.797 176.891 176.094 0.000 0.000 1.084 30 V CA -0.278 62.021 62.300 -0.001 0.000 1.155 30 V CB 1.051 32.874 31.823 -0.001 0.000 0.975 30 V HN 0.524 nan 8.190 nan 0.000 0.490 31 S N 1.240 116.940 115.700 -0.000 0.000 2.541 31 S HA 0.331 4.806 4.470 0.008 0.000 0.283 31 S C 0.742 175.343 174.600 0.003 0.000 1.196 31 S CA -0.109 58.092 58.200 0.001 0.000 1.062 31 S CB 1.421 64.622 63.200 0.001 0.000 1.009 31 S HN 0.923 nan 8.310 nan 0.000 0.502 32 T N 2.673 117.230 114.554 0.006 0.000 3.069 32 T HA 0.150 4.505 4.350 0.008 0.000 0.252 32 T C 0.043 174.750 174.700 0.011 0.000 1.053 32 T CA -0.144 61.961 62.100 0.008 0.000 0.964 32 T CB -0.201 68.672 68.868 0.008 0.000 1.005 32 T HN 0.807 nan 8.240 nan 0.000 0.532 33 E N 1.796 122.003 120.200 0.011 0.000 1.993 33 E HA 0.309 4.663 4.350 0.008 0.000 0.271 33 E C -0.656 175.952 176.600 0.014 0.000 1.008 33 E CA -0.466 55.943 56.400 0.014 0.000 0.814 33 E CB 0.175 29.883 29.700 0.013 0.000 1.098 33 E HN 0.293 nan 8.360 nan 0.000 0.407 34 L N 4.068 125.303 121.223 0.019 0.000 2.574 34 L HA 0.050 4.394 4.340 0.008 0.000 0.281 34 L C 0.692 177.575 176.870 0.021 0.000 1.212 34 L CA 0.037 54.888 54.840 0.019 0.000 1.082 34 L CB -0.141 41.935 42.059 0.028 0.000 1.362 34 L HN 0.478 nan 8.230 nan 0.000 0.451 35 K N 3.327 123.733 120.400 0.011 0.000 2.338 35 K HA 0.095 4.420 4.320 0.008 0.000 0.290 35 K C 0.217 176.820 176.600 0.005 0.000 1.069 35 K CA -0.148 56.143 56.287 0.007 0.000 0.941 35 K CB 0.630 33.128 32.500 -0.003 0.000 1.023 35 K HN 0.550 nan 8.250 nan 0.000 0.477 36 T N 2.708 117.273 114.554 0.018 0.000 2.919 36 T HA 0.291 4.646 4.350 0.008 0.000 0.302 36 T C -2.249 172.430 174.700 -0.035 0.000 1.031 36 T CA -1.500 60.615 62.100 0.026 0.000 1.127 36 T CB 0.517 69.428 68.868 0.072 0.000 0.952 36 T HN 0.313 nan 8.240 nan 0.000 0.540 37 P HA 0.238 nan 4.420 nan 0.000 0.265 37 P C -0.652 176.353 177.300 -0.492 0.000 1.193 37 P CA -0.415 62.535 63.100 -0.250 0.000 0.765 37 P CB 0.384 31.943 31.700 -0.235 0.000 0.823 38 V N 4.516 124.170 119.914 -0.434 0.000 2.617 38 V HA 0.358 4.483 4.120 0.008 0.000 0.298 38 V C -0.387 175.435 176.094 -0.453 0.000 1.048 38 V CA -0.190 61.907 62.300 -0.338 0.000 0.964 38 V CB 0.623 32.377 31.823 -0.116 0.000 1.004 38 V HN 0.434 nan 8.190 nan 0.000 0.466 39 Y N 2.537 122.901 120.300 0.106 0.000 2.477 39 Y HA 0.682 5.237 4.550 0.008 0.000 0.347 39 Y C -0.126 175.840 175.900 0.111 0.000 0.981 39 Y CA -1.081 57.102 58.100 0.139 0.000 1.033 39 Y CB 2.148 40.747 38.460 0.232 0.000 1.245 39 Y HN 0.445 nan 8.280 nan 0.000 0.455 40 K N 2.142 122.697 120.400 0.257 0.000 2.640 40 K HA 0.363 4.688 4.320 0.008 0.000 0.245 40 K C -0.741 175.931 176.600 0.121 0.000 0.962 40 K CA -0.421 55.961 56.287 0.158 0.000 0.896 40 K CB 0.868 33.423 32.500 0.090 0.000 1.147 40 K HN 0.720 nan 8.250 nan 0.000 0.445 41 T N 0.022 114.646 114.554 0.117 0.000 2.881 41 T HA 0.361 4.716 4.350 0.008 0.000 0.278 41 T C 0.594 175.286 174.700 -0.013 0.000 0.982 41 T CA -0.607 61.519 62.100 0.042 0.000 0.989 41 T CB 0.992 69.910 68.868 0.083 0.000 1.058 41 T HN 0.545 nan 8.240 nan 0.000 0.529 42 K N 0.384 120.745 120.400 -0.064 0.000 2.505 42 K HA 0.240 4.565 4.320 0.008 0.000 0.192 42 K C 0.298 176.845 176.600 -0.088 0.000 1.025 42 K CA -0.004 56.240 56.287 -0.072 0.000 1.086 42 K CB -0.273 32.175 32.500 -0.087 0.000 0.840 42 K HN 0.481 nan 8.250 nan 0.000 0.514 43 L N 1.387 122.547 121.223 -0.106 0.000 2.421 43 L HA 0.125 4.470 4.340 0.008 0.000 0.263 43 L C 1.036 177.855 176.870 -0.085 0.000 1.122 43 L CA -0.491 54.263 54.840 -0.143 0.000 0.804 43 L CB 0.858 42.764 42.059 -0.255 0.000 1.150 43 L HN 0.092 nan 8.230 nan 0.000 0.457 44 T N -1.692 112.812 114.554 -0.083 0.000 2.899 44 T HA 0.367 4.722 4.350 0.008 0.000 0.284 44 T C 1.089 175.769 174.700 -0.033 0.000 1.004 44 T CA -0.155 61.916 62.100 -0.048 0.000 1.043 44 T CB 1.643 70.485 68.868 -0.044 0.000 1.013 44 T HN 0.651 nan 8.240 nan 0.000 0.518 45 A N 1.273 124.083 122.820 -0.017 0.000 1.978 45 A HA -0.077 4.248 4.320 0.008 0.000 0.220 45 A C 1.972 179.553 177.584 -0.006 0.000 1.170 45 A CA 1.571 53.606 52.037 -0.004 0.000 0.636 45 A CB -0.612 18.385 19.000 -0.005 0.000 0.810 45 A HN 0.944 nan 8.150 nan 0.000 0.448 46 E N 0.340 120.529 120.200 -0.019 0.000 2.496 46 E HA 0.155 4.510 4.350 0.008 0.000 0.200 46 E C -0.157 176.427 176.600 -0.026 0.000 1.016 46 E CA -0.296 56.087 56.400 -0.028 0.000 0.962 46 E CB -0.517 29.158 29.700 -0.042 0.000 1.071 46 E HN 0.463 nan 8.360 nan 0.000 0.457 47 E N 1.557 121.748 120.200 -0.016 0.000 2.376 47 E HA 0.081 4.436 4.350 0.008 0.000 0.266 47 E C 0.833 177.478 176.600 0.075 0.000 1.009 47 E CA 0.130 56.525 56.400 -0.010 0.000 0.902 47 E CB 0.463 30.106 29.700 -0.094 0.000 0.972 47 E HN 0.463 nan 8.360 nan 0.000 0.439 48 I N 0.397 121.022 120.570 0.092 0.000 4.442 48 I HA 0.353 4.527 4.170 0.008 0.000 0.331 48 I C 0.096 176.359 176.117 0.242 0.000 1.364 48 I CA -0.632 60.750 61.300 0.137 0.000 1.207 48 I CB 0.457 38.439 38.000 -0.029 0.000 1.298 48 I HN 0.099 nan 8.210 nan 0.000 0.463 49 R N 2.633 123.276 120.500 0.237 0.000 2.316 49 R HA 0.246 4.590 4.340 0.008 0.000 0.314 49 R C 0.608 177.092 176.300 0.306 0.000 1.069 49 R CA -0.270 55.960 56.100 0.217 0.000 0.959 49 R CB 0.404 30.765 30.300 0.103 0.000 0.987 49 R HN 0.263 nan 8.270 nan 0.000 0.446 50 N N 1.094 119.953 118.700 0.264 0.000 2.104 50 N HA -0.198 4.546 4.740 0.008 0.000 0.190 50 N C 1.639 177.373 175.510 0.374 0.000 1.024 50 N CA 2.001 55.245 53.050 0.324 0.000 0.853 50 N CB -0.208 38.432 38.487 0.255 0.000 1.008 50 N HN 0.573 nan 8.380 nan 0.000 0.424 51 S N 0.369 116.180 115.700 0.185 0.000 2.442 51 S HA 0.040 4.515 4.470 0.008 0.000 0.236 51 S C 2.010 176.566 174.600 -0.073 0.000 1.007 51 S CA 0.863 59.052 58.200 -0.019 0.000 0.965 51 S CB -0.283 62.907 63.200 -0.016 0.000 0.773 51 S HN 0.351 nan 8.310 nan 0.000 0.504 52 A N 0.472 123.295 122.820 0.006 0.000 2.067 52 A HA 0.198 4.523 4.320 0.008 0.000 0.219 52 A C 1.641 179.092 177.584 -0.222 0.000 1.158 52 A CA 0.897 52.854 52.037 -0.133 0.000 0.661 52 A CB -0.823 18.058 19.000 -0.198 0.000 0.801 52 A HN 0.588 nan 8.150 nan 0.000 0.452 53 F N -0.544 119.368 119.950 -0.064 0.000 2.619 53 F HA 0.137 4.669 4.527 0.008 0.000 0.293 53 F C 2.038 177.800 175.800 -0.063 0.000 1.119 53 F CA 0.958 58.970 58.000 0.019 0.000 1.445 53 F CB 0.015 39.069 39.000 0.089 0.000 1.119 53 F HN 0.122 nan 8.300 nan 0.000 0.573 54 K N 1.241 121.530 120.400 -0.185 0.000 2.020 54 K HA -0.170 4.155 4.320 0.008 0.000 0.212 54 K C -0.657 175.826 176.600 -0.195 0.000 1.050 54 K CA 1.745 57.781 56.287 -0.419 0.000 0.929 54 K CB -1.230 30.744 32.500 -0.876 0.000 0.714 54 K HN 0.098 nan 8.250 nan 0.000 0.443 55 P HA -0.181 nan 4.420 nan 0.000 0.215 55 P C 0.611 177.785 177.300 -0.209 0.000 1.153 55 P CA 1.593 64.593 63.100 -0.168 0.000 0.853 55 P CB -0.042 31.562 31.700 -0.159 0.000 0.788 56 E N -1.376 118.648 120.200 -0.295 0.000 2.158 56 E HA -0.016 4.339 4.350 0.008 0.000 0.191 56 E C 0.234 176.283 176.600 -0.918 0.000 0.982 56 E CA 0.657 56.698 56.400 -0.598 0.000 0.823 56 E CB -0.086 29.178 29.700 -0.727 0.000 0.766 56 E HN 0.344 nan 8.360 nan 0.000 0.468 57 F N 0.608 120.524 119.950 -0.057 0.000 2.471 57 F HA 0.241 4.773 4.527 0.008 0.000 0.318 57 F C -1.851 173.946 175.800 -0.005 0.000 1.308 57 F CA -1.963 56.002 58.000 -0.057 0.000 1.162 57 F CB 1.316 40.253 39.000 -0.105 0.000 1.383 57 F HN -0.081 nan 8.300 nan 0.000 0.552 58 P HA -0.105 nan 4.420 nan 0.000 0.221 58 P C 1.157 178.526 177.300 0.114 0.000 1.150 58 P CA 1.293 64.442 63.100 0.083 0.000 0.800 58 P CB 0.389 32.101 31.700 0.019 0.000 0.787 59 K N -0.254 120.208 120.400 0.105 0.000 2.044 59 K HA -0.082 4.243 4.320 0.008 0.000 0.204 59 K C 2.396 179.037 176.600 0.069 0.000 1.049 59 K CA 1.198 57.537 56.287 0.087 0.000 0.945 59 K CB -0.294 32.263 32.500 0.095 0.000 0.724 59 K HN -0.014 nan 8.250 nan 0.000 0.440 60 Q N -0.425 119.399 119.800 0.039 0.000 2.119 60 Q HA -0.148 4.196 4.340 0.008 0.000 0.201 60 Q C 1.745 177.681 176.000 -0.106 0.000 0.972 60 Q CA 1.451 57.172 55.803 -0.137 0.000 0.847 60 Q CB -0.231 28.275 28.738 -0.386 0.000 0.903 60 Q HN 0.325 nan 8.270 nan 0.000 0.433 61 Y N 0.290 120.558 120.300 -0.054 0.000 2.163 61 Y HA -0.204 4.351 4.550 0.008 0.000 0.288 61 Y C 2.173 178.117 175.900 0.075 0.000 1.136 61 Y CA 1.314 59.431 58.100 0.028 0.000 1.147 61 Y CB -0.407 38.083 38.460 0.051 0.000 0.987 61 Y HN 0.132 nan 8.280 nan 0.000 0.509 62 A N -1.189 121.729 122.820 0.164 0.000 1.892 62 A HA -0.266 4.059 4.320 0.008 0.000 0.218 62 A C 2.473 180.020 177.584 -0.062 0.000 1.188 62 A CA 2.160 54.230 52.037 0.056 0.000 0.631 62 A CB -1.413 17.614 19.000 0.046 0.000 0.822 62 A HN 0.472 nan 8.150 nan 0.000 0.447 63 S N -2.067 113.604 115.700 -0.048 0.000 2.368 63 S HA -0.201 4.274 4.470 0.008 0.000 0.225 63 S C 1.882 176.393 174.600 -0.150 0.000 1.030 63 S CA 1.597 59.747 58.200 -0.084 0.000 0.999 63 S CB -0.552 62.652 63.200 0.007 0.000 0.844 63 S HN 0.687 nan 8.310 nan 0.000 0.459 64 Y N 2.059 122.187 120.300 -0.286 0.000 2.207 64 Y HA -0.086 4.469 4.550 0.008 0.000 0.287 64 Y C 2.018 177.733 175.900 -0.309 0.000 1.156 64 Y CA 2.139 60.036 58.100 -0.337 0.000 1.182 64 Y CB -0.417 37.788 38.460 -0.426 0.000 0.979 64 Y HN 0.395 nan 8.280 nan 0.000 0.521 65 E N -0.219 119.741 120.200 -0.401 0.000 2.347 65 E HA -0.146 4.209 4.350 0.008 0.000 0.196 65 E C 2.031 178.386 176.600 -0.409 0.000 1.008 65 E CA 0.473 56.627 56.400 -0.410 0.000 0.852 65 E CB -0.088 29.489 29.700 -0.204 0.000 0.783 65 E HN 0.538 nan 8.360 nan 0.000 0.505 66 R N 0.916 121.113 120.500 -0.504 0.000 2.241 66 R HA -0.038 4.307 4.340 0.008 0.000 0.224 66 R C 1.656 177.510 176.300 -0.743 0.000 1.101 66 R CA 0.547 56.161 56.100 -0.810 0.000 0.995 66 R CB -0.130 29.368 30.300 -1.336 0.000 0.870 66 R HN 0.143 nan 8.270 nan 0.000 0.463 67 N N 1.058 119.520 118.700 -0.395 0.000 2.519 67 N HA -0.136 4.609 4.740 0.008 0.000 0.186 67 N C 0.519 176.048 175.510 0.031 0.000 1.062 67 N CA 0.975 54.010 53.050 -0.025 0.000 0.910 67 N CB -0.035 38.436 38.487 -0.026 0.000 0.958 67 N HN 0.272 nan 8.380 nan 0.000 0.445 68 D N 0.861 121.194 120.400 -0.110 0.000 2.224 68 D HA -0.089 4.556 4.640 0.008 0.000 0.205 68 D C 0.795 177.236 176.300 0.235 0.000 0.965 68 D CA 0.436 54.455 54.000 0.032 0.000 0.852 68 D CB -0.033 40.695 40.800 -0.120 0.000 0.947 68 D HN 0.261 nan 8.370 nan 0.000 0.494 69 E N 1.033 121.284 120.200 0.085 0.000 2.558 69 E HA -0.082 4.273 4.350 0.008 0.000 0.255 69 E C -0.057 176.639 176.600 0.161 0.000 0.968 69 E CA 0.791 57.254 56.400 0.105 0.000 0.939 69 E CB 0.582 30.333 29.700 0.085 0.000 0.921 69 E HN -0.078 nan 8.360 nan 0.000 0.477 70 T N 2.363 116.969 114.554 0.086 0.000 3.475 70 T HA 0.100 4.455 4.350 0.008 0.000 0.310 70 T C 0.790 175.484 174.700 -0.009 0.000 0.963 70 T CA 0.467 62.567 62.100 -0.001 0.000 0.985 70 T CB -0.004 68.757 68.868 -0.178 0.000 1.198 70 T HN 0.536 nan 8.240 nan 0.000 0.508 71 T N -1.641 112.928 114.554 0.024 0.000 2.969 71 T HA 0.380 4.734 4.350 0.008 0.000 0.250 71 T C 0.535 175.243 174.700 0.013 0.000 1.021 71 T CA 0.003 62.110 62.100 0.013 0.000 1.003 71 T CB 0.196 69.076 68.868 0.019 0.000 1.040 71 T HN 0.108 nan 8.240 nan 0.000 0.492 72 V N 2.589 122.523 119.914 0.034 0.000 2.465 72 V HA 0.617 4.742 4.120 0.008 0.000 0.279 72 V C -0.304 175.787 176.094 -0.004 0.000 1.045 72 V CA -0.652 61.666 62.300 0.029 0.000 0.938 72 V CB 1.072 32.937 31.823 0.069 0.000 0.986 72 V HN 0.392 nan 8.190 nan 0.000 0.467 73 M N 4.573 124.156 119.600 -0.029 0.000 2.528 73 M HA 0.612 5.096 4.480 0.008 0.000 0.321 73 M C 0.103 176.379 176.300 -0.041 0.000 1.153 73 M CA 0.060 55.314 55.300 -0.076 0.000 0.951 73 M CB 2.198 34.715 32.600 -0.139 0.000 1.705 73 M HN 0.906 nan 8.290 nan 0.000 0.451 74 T N -0.834 113.694 114.554 -0.043 0.000 2.844 74 T HA 0.509 4.864 4.350 0.008 0.000 0.274 74 T C 0.756 175.462 174.700 0.009 0.000 0.991 74 T CA -0.361 61.728 62.100 -0.018 0.000 0.983 74 T CB 0.872 69.725 68.868 -0.025 0.000 1.310 74 T HN 0.676 nan 8.240 nan 0.000 0.596 75 E N -0.203 119.993 120.200 -0.006 0.000 2.038 75 E HA -0.131 4.224 4.350 0.008 0.000 0.195 75 E C 1.177 177.669 176.600 -0.180 0.000 1.000 75 E CA 1.951 58.300 56.400 -0.085 0.000 0.803 75 E CB -0.483 29.131 29.700 -0.144 0.000 0.750 75 E HN 0.761 nan 8.360 nan 0.000 0.448 76 Y N -1.042 119.278 120.300 0.033 0.000 2.462 76 Y HA 0.302 4.856 4.550 0.007 0.000 0.253 76 Y C 0.636 176.569 175.900 0.055 0.000 1.095 76 Y CA -0.248 57.848 58.100 -0.008 0.000 1.283 76 Y CB 0.720 39.074 38.460 -0.176 0.000 1.138 76 Y HN -0.183 nan 8.280 nan 0.000 0.522 77 K N -0.500 119.976 120.400 0.127 0.000 2.149 77 K HA 0.839 5.164 4.320 0.008 0.000 0.241 77 K C -0.002 176.594 176.600 -0.006 0.000 1.083 77 K CA -0.182 56.153 56.287 0.079 0.000 0.885 77 K CB 1.256 33.801 32.500 0.075 0.000 1.374 77 K HN 0.117 nan 8.250 nan 0.000 0.511 78 G N -0.570 108.231 108.800 0.000 0.000 2.369 78 G HA2 -0.004 3.961 3.960 0.008 0.000 0.295 78 G HA3 -0.004 3.961 3.960 0.008 0.000 0.295 78 G C -0.444 174.455 174.900 -0.000 0.000 1.298 78 G CA -0.294 44.793 45.100 -0.021 0.000 0.940 78 G HN 0.245 nan 8.290 nan 0.000 0.536 79 S N -1.049 114.654 115.700 0.005 0.000 2.540 79 S HA 0.266 4.740 4.470 0.008 0.000 0.218 79 S C 0.796 175.386 174.600 -0.018 0.000 0.977 79 S CA 0.223 58.433 58.200 0.016 0.000 0.918 79 S CB 0.550 63.789 63.200 0.065 0.000 0.806 79 S HN 0.742 nan 8.310 nan 0.000 0.496 80 V N 5.458 125.369 119.914 -0.006 0.000 2.405 80 V HA 0.183 4.308 4.120 0.008 0.000 0.264 80 V C -2.124 173.997 176.094 0.045 0.000 1.048 80 V CA -1.560 60.746 62.300 0.010 0.000 0.966 80 V CB 0.447 32.280 31.823 0.017 0.000 1.015 80 V HN 0.148 nan 8.190 nan 0.000 0.477 81 P HA 0.124 nan 4.420 nan 0.000 0.226 81 P C -0.156 177.114 177.300 -0.049 0.000 1.783 81 P CA -0.256 62.794 63.100 -0.084 0.000 0.980 81 P CB -0.487 31.156 31.700 -0.096 0.000 1.967 82 F N -0.513 119.398 119.950 -0.065 0.000 2.390 82 F HA 0.391 4.920 4.527 0.004 0.000 0.307 82 F C 0.402 176.197 175.800 -0.008 0.000 1.227 82 F CA -0.946 57.036 58.000 -0.030 0.000 1.179 82 F CB -0.011 38.973 39.000 -0.026 0.000 1.280 82 F HN -0.143 nan 8.300 nan 0.000 0.548 83 N N 1.796 120.623 118.700 0.212 0.000 2.408 83 N HA 0.075 4.819 4.740 0.008 0.000 0.257 83 N C 0.434 176.024 175.510 0.133 0.000 1.064 83 N CA -0.244 52.864 53.050 0.097 0.000 0.952 83 N CB 1.491 40.080 38.487 0.170 0.000 1.093 83 N HN 0.644 nan 8.380 nan 0.000 0.490 84 K N 1.131 121.461 120.400 -0.117 0.000 2.360 84 K HA -0.116 4.209 4.320 0.008 0.000 0.201 84 K C 1.128 177.865 176.600 0.229 0.000 1.046 84 K CA 0.840 57.096 56.287 -0.051 0.000 0.945 84 K CB 0.123 32.414 32.500 -0.348 0.000 0.750 84 K HN 0.543 nan 8.250 nan 0.000 0.464 85 N N 0.285 119.121 118.700 0.227 0.000 2.270 85 N HA -0.085 4.660 4.740 0.008 0.000 0.198 85 N C -0.495 175.119 175.510 0.173 0.000 1.117 85 N CA 0.371 53.540 53.050 0.198 0.000 0.845 85 N CB 0.326 38.925 38.487 0.186 0.000 0.980 85 N HN -0.089 nan 8.380 nan 0.000 0.486 86 D N 1.392 121.928 120.400 0.227 0.000 2.472 86 D HA 0.110 4.755 4.640 0.008 0.000 0.234 86 D C 0.032 176.415 176.300 0.139 0.000 1.088 86 D CA -0.395 53.708 54.000 0.172 0.000 0.882 86 D CB 0.375 41.286 40.800 0.185 0.000 1.037 86 D HN 0.237 nan 8.370 nan 0.000 0.520 87 N N 2.594 121.336 118.700 0.071 0.000 2.230 87 N HA -0.035 4.710 4.740 0.008 0.000 0.202 87 N C 1.014 176.504 175.510 -0.033 0.000 1.119 87 N CA -0.045 53.008 53.050 0.004 0.000 0.851 87 N CB 0.299 38.787 38.487 0.003 0.000 0.990 87 N HN 0.149 nan 8.380 nan 0.000 0.497 88 V N 0.279 120.189 119.914 -0.006 0.000 2.374 88 V HA 0.035 4.159 4.120 0.008 0.000 0.241 88 V C 0.661 176.745 176.094 -0.017 0.000 1.034 88 V CA 0.722 63.014 62.300 -0.015 0.000 1.037 88 V CB -0.456 31.369 31.823 0.003 0.000 0.682 88 V HN 0.292 nan 8.190 nan 0.000 0.463 89 N N 1.206 119.909 118.700 0.005 0.000 2.515 89 N HA 0.302 5.047 4.740 0.008 0.000 0.279 89 N C -2.513 172.988 175.510 -0.015 0.000 1.164 89 N CA -1.184 51.869 53.050 0.006 0.000 0.982 89 N CB 0.812 39.320 38.487 0.035 0.000 1.170 89 N HN 0.207 nan 8.380 nan 0.000 0.474 90 P HA 0.172 nan 4.420 nan 0.000 0.274 90 P C 0.053 177.349 177.300 -0.006 0.000 1.256 90 P CA -0.365 62.718 63.100 -0.029 0.000 0.795 90 P CB 0.896 32.581 31.700 -0.025 0.000 1.038 91 L N 1.837 123.056 121.223 -0.008 0.000 2.483 91 L HA 0.051 4.396 4.340 0.008 0.000 0.276 91 L C -0.604 176.274 176.870 0.013 0.000 1.213 91 L CA -0.922 53.921 54.840 0.005 0.000 0.843 91 L CB -0.384 41.672 42.059 -0.005 0.000 1.107 91 L HN 0.404 nan 8.230 nan 0.000 0.487 92 P HA 0.044 nan 4.420 nan 0.000 0.257 92 P C 0.646 178.009 177.300 0.105 0.000 1.325 92 P CA 0.281 63.413 63.100 0.053 0.000 0.850 92 P CB 0.445 32.164 31.700 0.033 0.000 1.324 93 E N 0.257 120.510 120.200 0.089 0.000 2.075 93 E HA 0.104 4.459 4.350 0.008 0.000 0.190 93 E C 0.945 177.655 176.600 0.184 0.000 0.969 93 E CA 0.577 57.048 56.400 0.118 0.000 0.815 93 E CB 0.117 29.864 29.700 0.079 0.000 0.776 93 E HN 0.245 nan 8.360 nan 0.000 0.457 94 G N -1.361 107.515 108.800 0.127 0.000 3.140 94 G HA2 0.485 4.450 3.960 0.008 0.000 0.271 94 G HA3 0.485 4.450 3.960 0.008 0.000 0.271 94 G C -1.806 173.049 174.900 -0.075 0.000 1.370 94 G CA -0.479 44.698 45.100 0.129 0.000 1.014 94 G HN 0.204 nan 8.290 nan 0.000 0.541 95 Y N -1.028 119.044 120.300 -0.380 0.000 2.624 95 Y HA 0.333 4.887 4.550 0.006 0.000 0.334 95 Y C 1.749 177.421 175.900 -0.379 0.000 1.155 95 Y CA -0.993 56.730 58.100 -0.629 0.000 1.046 95 Y CB 1.538 39.095 38.460 -1.506 0.000 1.316 95 Y HN 0.616 nan 8.280 nan 0.000 0.457 96 R N 0.517 120.348 120.500 -1.115 0.000 2.096 96 R HA -0.040 4.305 4.340 0.008 0.000 0.235 96 R C -0.592 175.271 176.300 -0.729 0.000 1.127 96 R CA 1.307 56.874 56.100 -0.889 0.000 0.968 96 R CB -0.404 29.270 30.300 -1.043 0.000 0.861 96 R HN 0.417 nan 8.270 nan 0.000 0.440 97 H N 0.972 119.706 119.070 -0.560 0.000 2.787 97 H HA 0.617 5.178 4.556 0.008 0.000 0.275 97 H C -0.277 175.161 175.328 0.184 0.000 1.183 97 H CA -0.237 55.688 56.048 -0.206 0.000 1.290 97 H CB 1.044 30.522 29.762 -0.474 0.000 1.438 97 H HN 0.384 nan 8.280 nan 0.000 0.487 98 A N 2.704 125.797 122.820 0.454 0.000 2.569 98 A HA 0.486 4.811 4.320 0.008 0.000 0.290 98 A C -0.747 177.118 177.584 0.468 0.000 1.136 98 A CA -0.892 51.454 52.037 0.515 0.000 0.710 98 A CB 1.658 20.876 19.000 0.363 0.000 1.303 98 A HN 0.598 nan 8.150 nan 0.000 0.413 99 Q N 1.139 121.137 119.800 0.330 0.000 2.560 99 Q HA 0.270 4.615 4.340 0.008 0.000 0.238 99 Q C -1.920 174.107 176.000 0.044 0.000 1.079 99 Q CA -1.913 53.973 55.803 0.139 0.000 0.866 99 Q CB 1.396 30.199 28.738 0.109 0.000 1.153 99 Q HN 0.503 nan 8.270 nan 0.000 0.530 100 P HA -0.240 nan 4.420 nan 0.000 0.218 100 P C 0.231 177.414 177.300 -0.195 0.000 1.146 100 P CA 1.500 64.516 63.100 -0.140 0.000 0.820 100 P CB 0.143 31.676 31.700 -0.278 0.000 0.778 101 Y N -1.192 119.039 120.300 -0.116 0.000 2.466 101 Y HA 0.145 4.697 4.550 0.003 0.000 0.272 101 Y C 2.409 178.189 175.900 -0.200 0.000 1.169 101 Y CA -0.514 57.491 58.100 -0.158 0.000 1.285 101 Y CB -0.291 38.049 38.460 -0.201 0.000 1.078 101 Y HN -0.202 nan 8.280 nan 0.000 0.523 102 L N 0.034 121.203 121.223 -0.090 0.000 2.013 102 L HA -0.316 4.029 4.340 0.008 0.000 0.212 102 L C 2.095 178.828 176.870 -0.228 0.000 1.073 102 L CA 1.767 56.388 54.840 -0.365 0.000 0.753 102 L CB -0.440 41.487 42.059 -0.220 0.000 0.890 102 L HN 0.246 nan 8.230 nan 0.000 0.432 103 K N -0.148 120.298 120.400 0.077 0.000 2.148 103 K HA -0.128 4.197 4.320 0.008 0.000 0.204 103 K C 1.790 178.525 176.600 0.225 0.000 1.050 103 K CA 1.436 57.850 56.287 0.212 0.000 0.942 103 K CB -0.236 32.401 32.500 0.229 0.000 0.724 103 K HN 0.335 nan 8.250 nan 0.000 0.446 104 N N 1.123 119.935 118.700 0.187 0.000 2.120 104 N HA -0.116 4.629 4.740 0.008 0.000 0.188 104 N C 1.658 177.441 175.510 0.456 0.000 1.024 104 N CA 0.997 54.226 53.050 0.298 0.000 0.852 104 N CB -0.160 38.408 38.487 0.135 0.000 1.003 104 N HN 0.076 nan 8.380 nan 0.000 0.424 105 L N -1.225 120.136 121.223 0.230 0.000 2.240 105 L HA 0.019 4.363 4.340 0.008 0.000 0.211 105 L C 0.784 177.957 176.870 0.505 0.000 1.106 105 L CA 0.473 55.467 54.840 0.257 0.000 0.793 105 L CB -0.047 42.088 42.059 0.126 0.000 0.927 105 L HN 0.315 nan 8.230 nan 0.000 0.446 106 W N -0.055 121.515 121.300 0.450 0.000 3.194 106 W HA 0.284 4.950 4.660 0.010 0.000 0.408 106 W C 0.120 176.724 176.519 0.142 0.000 1.072 106 W CA -1.566 55.944 57.345 0.276 0.000 1.953 106 W CB -0.760 28.774 29.460 0.124 0.000 1.091 106 W HN -0.060 nan 8.180 nan 0.000 0.699 107 L N 1.784 123.237 121.223 0.385 0.000 2.667 107 L HA 0.183 4.528 4.340 0.008 0.000 0.278 107 L C 1.438 178.373 176.870 0.109 0.000 1.217 107 L CA 2.252 57.178 54.840 0.144 0.000 0.935 107 L CB 0.090 42.113 42.059 -0.061 0.000 1.193 107 L HN 0.487 nan 8.230 nan 0.000 0.493 108 G N 2.266 111.084 108.800 0.030 0.000 2.157 108 G HA2 -0.319 3.646 3.960 0.008 0.000 0.248 108 G HA3 -0.319 3.646 3.960 0.008 0.000 0.248 108 G C -0.355 174.494 174.900 -0.085 0.000 0.979 108 G CA 0.142 45.272 45.100 0.049 0.000 0.650 108 G HN 0.697 nan 8.290 nan 0.000 0.529 109 Y N -0.083 119.908 120.300 -0.515 0.000 2.499 109 Y HA 0.601 5.154 4.550 0.005 0.000 0.347 109 Y C -1.845 173.794 175.900 -0.436 0.000 0.987 109 Y CA -2.078 55.606 58.100 -0.693 0.000 1.044 109 Y CB 2.061 39.627 38.460 -1.489 0.000 1.245 109 Y HN -0.056 nan 8.280 nan 0.000 0.461 110 P HA -0.189 nan 4.420 nan 0.000 0.218 110 P C 1.088 178.170 177.300 -0.363 0.000 1.146 110 P CA 1.750 64.573 63.100 -0.462 0.000 0.820 110 P CB -0.023 31.379 31.700 -0.497 0.000 0.778 111 F N -0.797 118.920 119.950 -0.389 0.000 2.451 111 F HA -0.083 4.447 4.527 0.005 0.000 0.299 111 F C 2.214 178.118 175.800 0.173 0.000 1.101 111 F CA 0.859 58.775 58.000 -0.139 0.000 1.436 111 F CB -0.914 37.778 39.000 -0.513 0.000 1.074 111 F HN -0.071 nan 8.300 nan 0.000 0.553 112 M N -1.676 118.010 119.600 0.142 0.000 2.358 112 M HA -0.219 4.266 4.480 0.008 0.000 0.264 112 M C 1.288 177.611 176.300 0.038 0.000 1.064 112 M CA 1.929 57.280 55.300 0.085 0.000 1.093 112 M CB -0.958 31.595 32.600 -0.078 0.000 1.401 112 M HN 0.184 nan 8.290 nan 0.000 0.440 113 Y N 0.394 120.767 120.300 0.121 0.000 2.269 113 Y HA 0.252 4.803 4.550 0.002 0.000 0.294 113 Y C 0.773 176.725 175.900 0.087 0.000 1.120 113 Y CA 0.288 58.429 58.100 0.067 0.000 1.159 113 Y CB 0.394 38.848 38.460 -0.009 0.000 1.024 113 Y HN 0.357 nan 8.280 nan 0.000 0.532 114 E N -1.098 119.245 120.200 0.238 0.000 2.400 114 E HA 0.192 4.547 4.350 0.008 0.000 0.285 114 E C -2.291 174.449 176.600 0.235 0.000 1.005 114 E CA -0.684 55.838 56.400 0.204 0.000 0.816 114 E CB 1.726 31.504 29.700 0.129 0.000 1.220 114 E HN -0.034 nan 8.360 nan 0.000 0.426 115 Y N 3.584 123.968 120.300 0.139 0.000 2.264 115 Y HA 0.420 4.973 4.550 0.004 0.000 0.321 115 Y C -1.892 174.091 175.900 0.139 0.000 1.199 115 Y CA -0.558 57.654 58.100 0.188 0.000 1.175 115 Y CB 0.692 39.439 38.460 0.477 0.000 1.213 115 Y HN 0.537 nan 8.280 nan 0.000 0.414 116 R N 2.535 122.988 120.500 -0.077 0.000 2.732 116 R HA 0.434 4.779 4.340 0.008 0.000 0.278 116 R C -0.718 175.352 176.300 -0.384 0.000 0.976 116 R CA -1.397 54.550 56.100 -0.255 0.000 0.963 116 R CB 1.495 31.735 30.300 -0.101 0.000 1.150 116 R HN 0.638 nan 8.270 nan 0.000 0.478 117 E N 1.565 121.428 120.200 -0.561 0.000 2.502 117 E HA 0.047 4.401 4.350 0.008 0.000 0.261 117 E C -0.840 175.657 176.600 -0.171 0.000 0.974 117 E CA 0.173 56.309 56.400 -0.441 0.000 0.936 117 E CB 0.616 29.942 29.700 -0.625 0.000 0.926 117 E HN 0.578 nan 8.360 nan 0.000 0.459 118 A N 4.992 127.781 122.820 -0.052 0.000 2.371 118 A HA 0.566 4.891 4.320 0.008 0.000 0.257 118 A C 0.143 177.738 177.584 0.017 0.000 1.089 118 A CA 0.092 52.146 52.037 0.029 0.000 0.794 118 A CB 0.326 19.380 19.000 0.090 0.000 1.029 118 A HN 0.829 nan 8.150 nan 0.000 0.488 119 R N 0.824 121.349 120.500 0.043 0.000 3.288 119 R HA 0.703 5.048 4.340 0.008 0.000 0.245 119 R C 0.525 176.894 176.300 0.116 0.000 1.436 119 R CA -0.384 55.748 56.100 0.054 0.000 1.036 119 R CB -0.146 30.148 30.300 -0.009 0.000 1.500 119 R HN 0.874 nan 8.270 nan 0.000 0.493 120 G N -0.378 108.552 108.800 0.216 0.000 2.474 120 G HA2 -0.011 3.954 3.960 0.008 0.000 0.233 120 G HA3 -0.011 3.954 3.960 0.008 0.000 0.233 120 G C -0.078 174.959 174.900 0.229 0.000 1.278 120 G CA -0.126 45.110 45.100 0.226 0.000 0.861 120 G HN 0.701 nan 8.290 nan 0.000 0.567 121 H N 0.056 119.280 119.070 0.257 0.000 2.457 121 H HA -0.142 4.419 4.556 0.008 0.000 0.297 121 H C 2.778 178.178 175.328 0.121 0.000 1.092 121 H CA 1.627 57.793 56.048 0.198 0.000 1.309 121 H CB 0.264 30.188 29.762 0.270 0.000 1.382 121 H HN 0.628 nan 8.280 nan 0.000 0.535 122 T N -1.823 112.779 114.554 0.080 0.000 3.007 122 T HA -0.174 4.181 4.350 0.008 0.000 0.270 122 T C 0.988 175.570 174.700 -0.197 0.000 1.107 122 T CA 0.936 62.937 62.100 -0.165 0.000 1.118 122 T CB -0.247 68.338 68.868 -0.472 0.000 0.889 122 T HN 0.397 nan 8.240 nan 0.000 0.506 123 Y N 0.494 120.855 120.300 0.102 0.000 2.524 123 Y HA 0.696 5.252 4.550 0.010 0.000 0.266 123 Y C 2.359 178.341 175.900 0.138 0.000 1.180 123 Y CA -0.675 57.491 58.100 0.110 0.000 1.244 123 Y CB -0.342 38.170 38.460 0.088 0.000 1.125 123 Y HN 0.269 nan 8.280 nan 0.000 0.524 124 A N 0.701 123.674 122.820 0.254 0.000 1.851 124 A HA -0.184 4.141 4.320 0.008 0.000 0.216 124 A C 2.078 179.789 177.584 0.210 0.000 1.195 124 A CA 1.966 54.128 52.037 0.208 0.000 0.622 124 A CB -0.736 18.355 19.000 0.152 0.000 0.831 124 A HN 0.463 nan 8.150 nan 0.000 0.444 125 I N -0.887 119.811 120.570 0.212 0.000 2.286 125 I HA -0.254 3.921 4.170 0.008 0.000 0.245 125 I C 2.773 179.076 176.117 0.310 0.000 1.104 125 I CA 1.499 62.966 61.300 0.279 0.000 1.397 125 I CB -0.378 37.811 38.000 0.316 0.000 1.072 125 I HN 0.517 nan 8.210 nan 0.000 0.417 126 Q N 0.992 120.961 119.800 0.283 0.000 2.077 126 Q HA -0.286 4.059 4.340 0.008 0.000 0.206 126 Q C 1.661 177.859 176.000 0.331 0.000 0.989 126 Q CA 2.214 58.203 55.803 0.311 0.000 0.853 126 Q CB 0.014 28.953 28.738 0.334 0.000 0.907 126 Q HN 0.456 nan 8.270 nan 0.000 0.418 127 D N -0.440 120.137 120.400 0.295 0.000 2.144 127 D HA -0.130 4.515 4.640 0.008 0.000 0.200 127 D C 1.536 177.953 176.300 0.195 0.000 0.978 127 D CA 0.635 54.775 54.000 0.233 0.000 0.833 127 D CB -0.348 40.566 40.800 0.191 0.000 0.961 127 D HN 0.250 nan 8.370 nan 0.000 0.470 128 F N 1.268 121.234 119.950 0.028 0.000 2.161 128 F HA -0.109 4.424 4.527 0.010 0.000 0.300 128 F C 1.985 177.704 175.800 -0.134 0.000 1.089 128 F CA 1.124 59.072 58.000 -0.087 0.000 1.282 128 F CB -0.134 38.774 39.000 -0.154 0.000 1.010 128 F HN -0.106 nan 8.300 nan 0.000 0.485 129 L N -1.198 119.988 121.223 -0.060 0.000 2.492 129 L HA -0.076 4.269 4.340 0.008 0.000 0.223 129 L C 1.716 178.369 176.870 -0.363 0.000 1.132 129 L CA 0.392 55.087 54.840 -0.241 0.000 0.850 129 L CB -0.540 41.452 42.059 -0.111 0.000 0.966 129 L HN 0.195 nan 8.230 nan 0.000 0.454 130 H N -0.944 118.099 119.070 -0.045 0.000 2.622 130 H HA 0.201 4.762 4.556 0.007 0.000 0.269 130 H C 0.466 175.752 175.328 -0.070 0.000 0.977 130 H CA -0.403 55.623 56.048 -0.037 0.000 1.179 130 H CB 0.926 30.695 29.762 0.012 0.000 1.458 130 H HN 0.110 nan 8.280 nan 0.000 0.531 131 I N 2.097 122.640 120.570 -0.046 0.000 2.710 131 I HA -0.129 4.046 4.170 0.008 0.000 0.286 131 I C 1.325 177.376 176.117 -0.110 0.000 1.181 131 I CA 0.356 61.611 61.300 -0.077 0.000 1.430 131 I CB 0.745 38.669 38.000 -0.126 0.000 1.367 131 I HN -0.007 nan 8.210 nan 0.000 0.577 132 D N 4.491 124.863 120.400 -0.046 0.000 2.355 132 D HA 0.007 4.652 4.640 0.008 0.000 0.218 132 D C 1.739 177.998 176.300 -0.069 0.000 1.004 132 D CA 0.790 54.765 54.000 -0.042 0.000 0.880 132 D CB 0.283 41.096 40.800 0.020 0.000 0.911 132 D HN 0.493 nan 8.370 nan 0.000 0.528 133 R N -0.206 120.242 120.500 -0.086 0.000 2.115 133 R HA 0.046 4.391 4.340 0.008 0.000 0.230 133 R C 0.503 176.725 176.300 -0.131 0.000 1.111 133 R CA 0.538 56.585 56.100 -0.088 0.000 0.976 133 R CB -0.005 30.126 30.300 -0.282 0.000 0.870 133 R HN 0.264 nan 8.270 nan 0.000 0.445 134 I N 2.526 122.969 120.570 -0.212 0.000 2.416 134 I HA -0.009 4.166 4.170 0.008 0.000 0.288 134 I C 0.220 176.238 176.117 -0.166 0.000 1.051 134 I CA -0.583 60.578 61.300 -0.230 0.000 1.375 134 I CB 0.637 38.396 38.000 -0.402 0.000 1.407 134 I HN -0.040 nan 8.210 nan 0.000 0.516 135 N N 6.022 124.660 118.700 -0.104 0.000 2.429 135 N HA 0.017 4.762 4.740 0.008 0.000 0.271 135 N C 0.476 175.977 175.510 -0.014 0.000 1.272 135 N CA 0.543 53.574 53.050 -0.031 0.000 0.921 135 N CB 0.391 38.884 38.487 0.010 0.000 1.128 135 N HN 0.419 nan 8.380 nan 0.000 0.481 136 R N 2.732 123.212 120.500 -0.033 0.000 2.432 136 R HA 0.111 4.456 4.340 0.008 0.000 0.260 136 R C -0.078 176.073 176.300 -0.248 0.000 0.935 136 R CA 0.167 56.214 56.100 -0.089 0.000 1.080 136 R CB 0.378 30.541 30.300 -0.228 0.000 1.155 136 R HN 0.578 nan 8.270 nan 0.000 0.531 137 Y N -0.210 120.105 120.300 0.024 0.000 2.681 137 Y HA 0.504 5.061 4.550 0.013 0.000 0.267 137 Y C 0.354 176.256 175.900 0.003 0.000 1.166 137 Y CA -0.499 57.596 58.100 -0.008 0.000 1.209 137 Y CB 1.070 39.498 38.460 -0.054 0.000 1.161 137 Y HN 0.001 nan 8.280 nan 0.000 0.534 138 A N -0.925 121.974 122.820 0.131 0.000 2.566 138 A HA 0.466 4.791 4.320 0.008 0.000 0.290 138 A C 0.347 178.023 177.584 0.154 0.000 1.071 138 A CA -0.631 51.468 52.037 0.103 0.000 0.658 138 A CB 0.951 20.005 19.000 0.090 0.000 1.285 138 A HN -0.018 nan 8.150 nan 0.000 0.427 139 E N 0.552 120.830 120.200 0.130 0.000 2.046 139 E HA -0.040 4.315 4.350 0.008 0.000 0.190 139 E C -0.038 176.707 176.600 0.242 0.000 0.982 139 E CA 0.979 57.513 56.400 0.224 0.000 0.800 139 E CB -0.069 29.701 29.700 0.116 0.000 0.756 139 E HN 0.518 nan 8.360 nan 0.000 0.449 140 K N 0.574 121.047 120.400 0.121 0.000 2.379 140 K HA 0.135 4.459 4.320 0.008 0.000 0.284 140 K C 1.139 177.767 176.600 0.047 0.000 1.044 140 K CA 0.126 56.454 56.287 0.068 0.000 0.974 140 K CB 1.071 33.598 32.500 0.045 0.000 0.962 140 K HN 0.069 nan 8.250 nan 0.000 0.474 141 G N 1.713 110.510 108.800 -0.004 0.000 2.509 141 G HA2 -0.087 3.878 3.960 0.008 0.000 0.218 141 G HA3 -0.087 3.878 3.960 0.008 0.000 0.218 141 G C 1.036 175.917 174.900 -0.032 0.000 1.124 141 G CA 0.619 45.686 45.100 -0.055 0.000 0.776 141 G HN 0.926 nan 8.290 nan 0.000 0.547 142 G N -1.278 107.522 108.800 0.000 0.000 2.179 142 G HA2 -0.246 3.719 3.960 0.008 0.000 0.260 142 G HA3 -0.246 3.719 3.960 0.008 0.000 0.260 142 G C 0.193 175.108 174.900 0.025 0.000 0.977 142 G CA 0.529 45.639 45.100 0.017 0.000 0.641 142 G HN 0.566 nan 8.290 nan 0.000 0.533 143 L N 1.246 122.477 121.223 0.014 0.000 2.371 143 L HA 0.587 4.932 4.340 0.008 0.000 0.262 143 L C -2.104 174.789 176.870 0.037 0.000 1.006 143 L CA -2.603 52.264 54.840 0.044 0.000 0.818 143 L CB 2.700 44.776 42.059 0.028 0.000 1.354 143 L HN -0.118 nan 8.230 nan 0.000 0.415 144 P HA 0.090 nan 4.420 nan 0.000 0.274 144 P C -0.078 177.200 177.300 -0.038 0.000 1.237 144 P CA -0.391 62.684 63.100 -0.043 0.000 0.793 144 P CB 1.117 32.732 31.700 -0.141 0.000 0.977 145 A N 1.837 124.610 122.820 -0.078 0.000 2.216 145 A HA -0.081 4.244 4.320 0.008 0.000 0.214 145 A C 1.795 179.445 177.584 0.111 0.000 1.160 145 A CA 1.413 53.426 52.037 -0.040 0.000 0.725 145 A CB -1.625 17.020 19.000 -0.592 0.000 0.784 145 A HN 0.581 nan 8.150 nan 0.000 0.472 146 T N -0.825 113.764 114.554 0.058 0.000 2.897 146 T HA -0.194 4.161 4.350 0.008 0.000 0.271 146 T C 1.693 176.484 174.700 0.152 0.000 1.084 146 T CA 1.427 63.628 62.100 0.168 0.000 1.123 146 T CB -0.780 67.802 68.868 -0.478 0.000 0.865 146 T HN 0.635 nan 8.240 nan 0.000 0.496 147 C N 0.150 119.527 119.300 0.129 0.000 2.410 147 C HA -0.081 4.384 4.460 0.008 0.000 0.281 147 C C 2.193 177.152 174.990 -0.052 0.000 1.318 147 C CA -0.239 58.886 59.018 0.178 0.000 1.776 147 C CB -1.609 26.279 27.740 0.248 0.000 1.942 147 C HN 0.741 nan 8.230 nan 0.000 0.508 148 W N 0.981 122.320 121.300 0.066 0.000 2.595 148 W HA -0.008 4.658 4.660 0.011 0.000 0.257 148 W C 2.217 178.711 176.519 -0.043 0.000 1.267 148 W CA 0.758 58.059 57.345 -0.075 0.000 1.300 148 W CB -0.813 28.789 29.460 0.236 0.000 1.120 148 W HN 0.355 nan 8.180 nan 0.000 0.618 149 N N 0.005 118.864 118.700 0.266 0.000 2.133 149 N HA -0.202 4.543 4.740 0.008 0.000 0.193 149 N C 0.633 176.156 175.510 0.022 0.000 1.012 149 N CA 1.791 54.950 53.050 0.182 0.000 0.871 149 N CB -0.363 38.243 38.487 0.199 0.000 1.011 149 N HN -0.002 nan 8.380 nan 0.000 0.435 150 C N -0.323 118.947 119.300 -0.049 0.000 2.742 150 C HA 0.420 4.885 4.460 0.008 0.000 0.283 150 C C 1.013 175.919 174.990 -0.141 0.000 1.451 150 C CA -0.743 58.209 59.018 -0.110 0.000 1.785 150 C CB -0.391 27.265 27.740 -0.141 0.000 2.664 150 C HN 0.278 nan 8.230 nan 0.000 0.544 151 K N 0.262 120.582 120.400 -0.132 0.000 2.464 151 K HA 0.192 4.517 4.320 0.008 0.000 0.206 151 K C 0.384 176.951 176.600 -0.055 0.000 1.186 151 K CA 0.522 56.727 56.287 -0.136 0.000 0.990 151 K CB 1.003 33.304 32.500 -0.332 0.000 1.003 151 K HN 0.349 nan 8.250 nan 0.000 0.562 152 T N 1.563 116.071 114.554 -0.076 0.000 3.193 152 T HA 0.220 4.575 4.350 0.008 0.000 0.332 152 T C -2.570 171.994 174.700 -0.227 0.000 1.208 152 T CA -1.310 60.719 62.100 -0.117 0.000 1.080 152 T CB 1.745 70.540 68.868 -0.122 0.000 1.180 152 T HN -0.237 nan 8.240 nan 0.000 0.469 153 P HA -0.036 nan 4.420 nan 0.000 0.223 153 P C 1.124 178.170 177.300 -0.422 0.000 1.144 153 P CA 0.670 63.620 63.100 -0.250 0.000 0.783 153 P CB 0.274 31.883 31.700 -0.152 0.000 0.771 154 K N -0.715 119.311 120.400 -0.622 0.000 2.360 154 K HA -0.073 4.252 4.320 0.008 0.000 0.201 154 K C 2.064 177.881 176.600 -1.306 0.000 1.046 154 K CA 0.883 56.516 56.287 -1.091 0.000 0.940 154 K CB -0.591 31.035 32.500 -1.458 0.000 0.748 154 K HN -0.063 nan 8.250 nan 0.000 0.465 155 M N -0.346 118.736 119.600 -0.863 0.000 2.202 155 M HA -0.184 4.301 4.480 0.008 0.000 0.262 155 M C 1.856 177.816 176.300 -0.567 0.000 1.063 155 M CA 1.705 56.607 55.300 -0.663 0.000 1.097 155 M CB -0.550 31.829 32.600 -0.368 0.000 1.382 155 M HN 0.295 nan 8.290 nan 0.000 0.413 156 M N -0.869 118.463 119.600 -0.447 0.000 2.132 156 M HA -0.182 4.303 4.480 0.008 0.000 0.263 156 M C 1.944 178.059 176.300 -0.308 0.000 1.065 156 M CA 1.417 56.526 55.300 -0.319 0.000 1.122 156 M CB -0.458 32.004 32.600 -0.230 0.000 1.365 156 M HN 0.246 nan 8.290 nan 0.000 0.411 157 E N -0.247 119.731 120.200 -0.370 0.000 2.038 157 E HA -0.221 4.134 4.350 0.008 0.000 0.195 157 E C 1.890 178.398 176.600 -0.154 0.000 1.000 157 E CA 1.403 57.643 56.400 -0.267 0.000 0.803 157 E CB -0.131 29.369 29.700 -0.332 0.000 0.750 157 E HN 0.571 nan 8.360 nan 0.000 0.448 158 W N 0.167 121.233 121.300 -0.389 0.000 2.402 158 W HA -0.057 4.608 4.660 0.008 0.000 0.286 158 W C 2.125 178.316 176.519 -0.547 0.000 1.221 158 W CA 0.295 57.375 57.345 -0.443 0.000 1.257 158 W CB -0.939 28.086 29.460 -0.725 0.000 1.120 158 W HN -0.035 nan 8.180 nan 0.000 0.551 159 V N 0.380 120.013 119.914 -0.469 0.000 2.407 159 V HA -0.223 3.902 4.120 0.008 0.000 0.245 159 V C 2.395 178.361 176.094 -0.213 0.000 1.041 159 V CA 1.855 63.877 62.300 -0.462 0.000 1.040 159 V CB -0.720 30.798 31.823 -0.509 0.000 0.671 159 V HN 0.028 nan 8.190 nan 0.000 0.455 160 K N 0.346 120.648 120.400 -0.164 0.000 2.044 160 K HA -0.270 4.054 4.320 0.008 0.000 0.210 160 K C 2.093 178.662 176.600 -0.053 0.000 1.049 160 K CA 2.186 58.418 56.287 -0.092 0.000 0.927 160 K CB -0.129 32.319 32.500 -0.087 0.000 0.713 160 K HN 0.569 nan 8.250 nan 0.000 0.443 161 E N -0.430 119.753 120.200 -0.029 0.000 2.023 161 E HA -0.144 4.210 4.350 0.008 0.000 0.196 161 E C 1.834 178.442 176.600 0.013 0.000 1.003 161 E CA 1.920 58.329 56.400 0.015 0.000 0.809 161 E CB 0.042 29.788 29.700 0.076 0.000 0.755 161 E HN 0.243 nan 8.360 nan 0.000 0.449 162 S N -0.878 114.834 115.700 0.020 0.000 2.511 162 S HA 0.256 4.731 4.470 0.008 0.000 0.214 162 S C 0.823 175.422 174.600 -0.002 0.000 0.997 162 S CA 0.137 58.358 58.200 0.035 0.000 0.908 162 S CB 0.988 64.256 63.200 0.114 0.000 0.803 162 S HN 0.526 nan 8.310 nan 0.000 0.504 163 G N 2.836 111.608 108.800 -0.046 0.000 2.547 163 G HA2 -0.335 3.630 3.960 0.008 0.000 0.271 163 G HA3 -0.335 3.630 3.960 0.008 0.000 0.271 163 G C 0.061 174.927 174.900 -0.057 0.000 1.209 163 G CA 0.395 45.470 45.100 -0.043 0.000 0.959 163 G HN 0.304 nan 8.290 nan 0.000 0.563 164 D N 1.076 121.506 120.400 0.049 0.000 2.311 164 D HA 0.002 4.647 4.640 0.008 0.000 0.212 164 D C 2.380 178.758 176.300 0.131 0.000 0.972 164 D CA 1.840 55.940 54.000 0.166 0.000 0.887 164 D CB -0.799 40.103 40.800 0.172 0.000 0.915 164 D HN 0.723 nan 8.370 nan 0.000 0.497 165 G N -0.469 108.355 108.800 0.041 0.000 2.623 165 G HA2 -0.181 3.784 3.960 0.008 0.000 0.214 165 G HA3 -0.181 3.784 3.960 0.008 0.000 0.214 165 G C 1.333 176.220 174.900 -0.022 0.000 1.138 165 G CA -0.206 44.914 45.100 0.033 0.000 0.794 165 G HN 0.239 nan 8.290 nan 0.000 0.535 166 F N 0.904 120.686 119.950 -0.281 0.000 2.095 166 F HA -0.137 4.395 4.527 0.008 0.000 0.298 166 F C 2.264 177.903 175.800 -0.267 0.000 1.104 166 F CA 1.648 59.426 58.000 -0.371 0.000 1.232 166 F CB -0.237 38.357 39.000 -0.678 0.000 0.987 166 F HN 0.270 nan 8.300 nan 0.000 0.475 167 W N 0.178 121.471 121.300 -0.012 0.000 2.338 167 W HA -0.092 4.573 4.660 0.007 0.000 0.304 167 W C 2.423 178.804 176.519 -0.230 0.000 1.212 167 W CA 1.003 58.269 57.345 -0.131 0.000 1.264 167 W CB -0.916 28.535 29.460 -0.015 0.000 1.142 167 W HN 0.076 nan 8.180 nan 0.000 0.512 168 A N 0.034 122.892 122.820 0.065 0.000 2.275 168 A HA 0.111 4.436 4.320 0.008 0.000 0.212 168 A C 0.844 178.408 177.584 -0.034 0.000 1.201 168 A CA -0.099 51.956 52.037 0.029 0.000 0.843 168 A CB -0.478 18.566 19.000 0.073 0.000 0.873 168 A HN 0.100 nan 8.150 nan 0.000 0.492 169 K N 0.394 120.724 120.400 -0.117 0.000 2.187 169 K HA 0.153 4.478 4.320 0.008 0.000 0.247 169 K C -0.577 175.984 176.600 -0.064 0.000 1.019 169 K CA -0.087 56.138 56.287 -0.104 0.000 0.893 169 K CB 0.334 32.757 32.500 -0.129 0.000 1.025 169 K HN 0.331 nan 8.250 nan 0.000 0.500 170 D N 0.196 120.579 120.400 -0.029 0.000 2.256 170 D HA -0.012 4.632 4.640 0.008 0.000 0.250 170 D C 0.930 177.279 176.300 0.082 0.000 1.093 170 D CA -0.177 53.828 54.000 0.007 0.000 0.882 170 D CB 1.405 42.203 40.800 -0.003 0.000 1.185 170 D HN 0.215 nan 8.370 nan 0.000 0.437 171 V N 4.398 124.378 119.914 0.109 0.000 2.370 171 V HA -0.266 3.859 4.120 0.008 0.000 0.252 171 V C 1.304 177.596 176.094 0.330 0.000 1.068 171 V CA 2.004 64.459 62.300 0.258 0.000 1.061 171 V CB -0.569 31.279 31.823 0.042 0.000 0.656 171 V HN 0.622 nan 8.190 nan 0.000 0.455 172 N N 0.063 118.790 118.700 0.045 0.000 2.494 172 N HA -0.063 4.682 4.740 0.008 0.000 0.182 172 N C 1.604 177.048 175.510 -0.111 0.000 1.076 172 N CA 1.035 54.000 53.050 -0.142 0.000 0.908 172 N CB -0.207 38.126 38.487 -0.258 0.000 0.967 172 N HN 0.685 nan 8.380 nan 0.000 0.449 173 E N -0.748 119.391 120.200 -0.101 0.000 2.265 173 E HA -0.098 4.257 4.350 0.008 0.000 0.196 173 E C 0.303 176.504 176.600 -0.666 0.000 0.996 173 E CA 0.786 56.952 56.400 -0.389 0.000 0.832 173 E CB -0.067 29.270 29.700 -0.604 0.000 0.756 173 E HN 0.421 nan 8.360 nan 0.000 0.491 174 F N -0.553 119.225 119.950 -0.286 0.000 2.682 174 F HA 0.258 4.789 4.527 0.007 0.000 0.308 174 F C 1.973 177.624 175.800 -0.249 0.000 1.093 174 F CA -0.452 57.209 58.000 -0.567 0.000 1.244 174 F CB 0.221 38.328 39.000 -1.489 0.000 1.052 174 F HN -0.197 nan 8.300 nan 0.000 0.573 175 R N 0.762 121.348 120.500 0.143 0.000 2.170 175 R HA -0.204 4.141 4.340 0.008 0.000 0.242 175 R C 1.319 177.680 176.300 0.102 0.000 1.145 175 R CA 1.982 58.163 56.100 0.134 0.000 0.984 175 R CB -0.223 29.762 30.300 -0.524 0.000 0.869 175 R HN 0.102 nan 8.270 nan 0.000 0.455 176 D N -0.648 119.798 120.400 0.078 0.000 2.389 176 D HA 0.052 4.697 4.640 0.008 0.000 0.206 176 D C 0.148 176.530 176.300 0.137 0.000 1.055 176 D CA 0.561 54.655 54.000 0.156 0.000 0.856 176 D CB 0.483 41.400 40.800 0.196 0.000 0.957 176 D HN 0.134 nan 8.370 nan 0.000 0.509 177 K N 0.209 120.680 120.400 0.118 0.000 2.681 177 K HA 0.317 4.642 4.320 0.008 0.000 0.211 177 K C -0.255 176.503 176.600 0.263 0.000 1.075 177 K CA -0.114 56.264 56.287 0.152 0.000 1.141 177 K CB 1.431 33.981 32.500 0.084 0.000 0.896 177 K HN 0.094 nan 8.250 nan 0.000 0.470 178 I N -0.007 120.720 120.570 0.262 0.000 2.722 178 I HA 0.143 4.318 4.170 0.008 0.000 0.292 178 I C -1.731 174.573 176.117 0.311 0.000 1.267 178 I CA -0.722 60.780 61.300 0.336 0.000 1.036 178 I CB 2.083 40.264 38.000 0.301 0.000 1.281 178 I HN -0.068 nan 8.210 nan 0.000 0.423 179 D N 7.649 128.256 120.400 0.345 0.000 2.316 179 D HA 0.204 4.849 4.640 0.008 0.000 0.245 179 D C 0.927 177.292 176.300 0.109 0.000 1.171 179 D CA -0.366 53.680 54.000 0.077 0.000 0.856 179 D CB 1.354 41.990 40.800 -0.275 0.000 1.090 179 D HN 0.652 nan 8.370 nan 0.000 0.476 180 M N 2.605 122.290 119.600 0.142 0.000 2.492 180 M HA 0.039 4.524 4.480 0.008 0.000 0.262 180 M C 1.391 177.769 176.300 0.131 0.000 1.090 180 M CA 0.912 56.319 55.300 0.179 0.000 1.110 180 M CB 0.364 33.085 32.600 0.201 0.000 1.407 180 M HN 0.074 nan 8.290 nan 0.000 0.470 181 K N 0.330 120.777 120.400 0.079 0.000 2.190 181 K HA -0.004 4.321 4.320 0.008 0.000 0.202 181 K C 0.979 177.623 176.600 0.074 0.000 1.045 181 K CA 0.928 57.256 56.287 0.068 0.000 0.976 181 K CB 0.333 32.864 32.500 0.052 0.000 0.849 181 K HN 0.176 nan 8.250 nan 0.000 0.468 182 D N -0.630 119.757 120.400 -0.021 0.000 2.348 182 D HA 0.006 4.651 4.640 0.008 0.000 0.211 182 D C 0.314 176.576 176.300 -0.064 0.000 0.998 182 D CA 0.849 54.806 54.000 -0.072 0.000 0.873 182 D CB 0.330 41.003 40.800 -0.212 0.000 0.925 182 D HN 0.321 nan 8.370 nan 0.000 0.524 183 H N -1.573 117.542 119.070 0.076 0.000 2.674 183 H HA 0.198 4.759 4.556 0.008 0.000 0.274 183 H C 0.314 175.662 175.328 0.032 0.000 1.121 183 H CA -0.234 55.828 56.048 0.023 0.000 1.132 183 H CB 0.636 30.386 29.762 -0.019 0.000 1.606 183 H HN -0.029 nan 8.280 nan 0.000 0.558 184 T N -1.380 113.280 114.554 0.177 0.000 2.754 184 T HA 0.100 4.455 4.350 0.008 0.000 0.286 184 T C 1.770 176.536 174.700 0.110 0.000 0.997 184 T CA -0.618 61.569 62.100 0.145 0.000 0.982 184 T CB 1.319 70.288 68.868 0.167 0.000 1.027 184 T HN 0.072 nan 8.240 nan 0.000 0.529 185 I N 1.184 121.796 120.570 0.070 0.000 2.889 185 I HA -0.319 3.856 4.170 0.008 0.000 0.209 185 I C 2.050 178.149 176.117 -0.030 0.000 0.878 185 I CA 2.161 63.446 61.300 -0.026 0.000 1.175 185 I CB -1.825 36.102 38.000 -0.121 0.000 0.900 185 I HN 1.168 nan 8.210 nan 0.000 0.357 186 G N -0.696 108.158 108.800 0.090 0.000 2.611 186 G HA2 -0.354 3.611 3.960 0.008 0.000 0.588 186 G HA3 -0.354 3.611 3.960 0.008 0.000 0.588 186 G C 0.748 175.487 174.900 -0.270 0.000 1.333 186 G CA 0.194 45.181 45.100 -0.187 0.000 0.915 186 G HN 0.636 nan 8.290 nan 0.000 0.543 187 C N -0.443 118.563 119.300 -0.489 0.000 2.429 187 C HA 0.189 4.654 4.460 0.008 0.000 0.277 187 C C 3.450 178.202 174.990 -0.396 0.000 1.262 187 C CA 1.818 60.458 59.018 -0.631 0.000 1.733 187 C CB -1.761 24.996 27.740 -1.637 0.000 2.010 187 C HN 1.228 nan 8.230 nan 0.000 0.483 188 A N 0.689 123.340 122.820 -0.282 0.000 2.172 188 A HA -0.084 4.241 4.320 0.008 0.000 0.216 188 A C 2.098 179.631 177.584 -0.085 0.000 1.154 188 A CA 1.977 53.986 52.037 -0.047 0.000 0.701 188 A CB -0.865 18.178 19.000 0.072 0.000 0.789 188 A HN 0.607 nan 8.150 nan 0.000 0.465 189 T N -1.509 112.962 114.554 -0.139 0.000 2.821 189 T HA -0.134 4.221 4.350 0.008 0.000 0.267 189 T C 1.509 176.107 174.700 -0.170 0.000 1.046 189 T CA 1.769 63.773 62.100 -0.160 0.000 1.139 189 T CB -0.295 68.452 68.868 -0.202 0.000 0.871 189 T HN 0.589 nan 8.240 nan 0.000 0.454 190 C N -0.261 118.923 119.300 -0.195 0.000 3.403 190 C HA 0.315 4.780 4.460 0.008 0.000 0.317 190 C C 0.420 175.181 174.990 -0.381 0.000 1.346 190 C CA -0.630 58.213 59.018 -0.292 0.000 1.743 190 C CB -0.221 27.295 27.740 -0.373 0.000 2.308 190 C HN 0.497 nan 8.230 nan 0.000 0.675 191 H N 0.961 119.973 119.070 -0.097 0.000 2.600 191 H HA 0.229 4.789 4.556 0.008 0.000 0.357 191 H C -1.144 174.186 175.328 0.002 0.000 1.106 191 H CA -0.212 55.800 56.048 -0.059 0.000 1.193 191 H CB 1.246 30.931 29.762 -0.130 0.000 1.594 191 H HN 0.194 nan 8.280 nan 0.000 0.526 192 D N 4.448 124.945 120.400 0.163 0.000 2.401 192 D HA -0.004 4.641 4.640 0.008 0.000 0.254 192 D C -1.464 174.955 176.300 0.199 0.000 1.192 192 D CA -1.254 52.830 54.000 0.140 0.000 0.885 192 D CB 1.665 42.529 40.800 0.107 0.000 1.147 192 D HN 0.278 nan 8.370 nan 0.000 0.478 193 P HA -0.164 nan 4.420 nan 0.000 0.218 193 P C 0.969 178.348 177.300 0.132 0.000 1.148 193 P CA 1.222 64.469 63.100 0.245 0.000 0.822 193 P CB 0.377 32.159 31.700 0.137 0.000 0.784 194 Q N -0.552 119.309 119.800 0.102 0.000 2.096 194 Q HA -0.035 4.310 4.340 0.008 0.000 0.197 194 Q C 2.051 178.132 176.000 0.135 0.000 0.964 194 Q CA 2.005 57.859 55.803 0.086 0.000 0.838 194 Q CB -0.600 28.173 28.738 0.059 0.000 0.906 194 Q HN 0.371 nan 8.270 nan 0.000 0.444 195 T N -3.147 111.499 114.554 0.153 0.000 2.990 195 T HA 0.148 4.503 4.350 0.008 0.000 0.249 195 T C 1.086 175.940 174.700 0.256 0.000 1.039 195 T CA -0.031 62.184 62.100 0.192 0.000 1.036 195 T CB 0.443 69.399 68.868 0.146 0.000 0.994 195 T HN 0.062 nan 8.240 nan 0.000 0.489 196 M N 0.037 119.757 119.600 0.199 0.000 2.907 196 M HA -0.151 4.334 4.480 0.008 0.000 0.186 196 M C -0.277 176.212 176.300 0.314 0.000 0.631 196 M CA 0.579 55.968 55.300 0.147 0.000 0.700 196 M CB -2.691 29.805 32.600 -0.174 0.000 2.523 196 M HN 0.557 nan 8.290 nan 0.000 0.323 197 E N 1.155 121.500 120.200 0.241 0.000 2.442 197 E HA 0.261 4.616 4.350 0.008 0.000 0.262 197 E C 0.345 177.028 176.600 0.138 0.000 1.004 197 E CA -0.221 56.290 56.400 0.186 0.000 0.928 197 E CB 0.596 30.369 29.700 0.122 0.000 0.937 197 E HN 0.353 nan 8.360 nan 0.000 0.446 198 L N 3.208 124.466 121.223 0.059 0.000 2.506 198 L HA 0.090 4.434 4.340 0.008 0.000 0.281 198 L C 0.808 177.650 176.870 -0.048 0.000 1.228 198 L CA 0.724 55.513 54.840 -0.084 0.000 0.850 198 L CB 0.139 42.151 42.059 -0.078 0.000 1.110 198 L HN 0.440 nan 8.230 nan 0.000 0.496 199 R N 2.407 122.852 120.500 -0.092 0.000 2.740 199 R HA 0.576 4.921 4.340 0.008 0.000 0.273 199 R C -1.336 174.921 176.300 -0.072 0.000 0.998 199 R CA -0.928 55.138 56.100 -0.056 0.000 0.900 199 R CB 2.294 32.565 30.300 -0.049 0.000 1.223 199 R HN 0.468 nan 8.270 nan 0.000 0.466 200 I N 1.696 122.237 120.570 -0.048 0.000 2.354 200 I HA 0.120 4.295 4.170 0.008 0.000 0.286 200 I C 1.367 177.451 176.117 -0.055 0.000 1.007 200 I CA 0.008 61.277 61.300 -0.052 0.000 1.167 200 I CB 1.961 39.943 38.000 -0.029 0.000 1.320 200 I HN 0.752 nan 8.210 nan 0.000 0.458 201 T N 0.148 114.659 114.554 -0.072 0.000 3.037 201 T HA 0.047 4.402 4.350 0.008 0.000 0.251 201 T C 1.026 175.681 174.700 -0.075 0.000 1.079 201 T CA -0.152 61.902 62.100 -0.077 0.000 1.067 201 T CB 0.137 68.947 68.868 -0.095 0.000 0.948 201 T HN 0.434 nan 8.240 nan 0.000 0.496 202 S N 0.796 116.452 115.700 -0.073 0.000 2.537 202 S HA 0.176 4.651 4.470 0.008 0.000 0.286 202 S C 1.347 175.890 174.600 -0.094 0.000 1.299 202 S CA -0.554 57.602 58.200 -0.074 0.000 1.067 202 S CB 0.571 63.736 63.200 -0.058 0.000 0.864 202 S HN 0.214 nan 8.310 nan 0.000 0.494 203 V N 7.584 127.450 119.914 -0.080 0.000 2.323 203 V HA -0.006 4.118 4.120 0.008 0.000 0.244 203 V C -0.586 175.349 176.094 -0.264 0.000 1.041 203 V CA 1.500 63.745 62.300 -0.091 0.000 1.025 203 V CB -1.249 30.621 31.823 0.079 0.000 0.656 203 V HN 0.784 nan 8.190 nan 0.000 0.451 204 P HA -0.123 nan 4.420 nan 0.000 0.219 204 P C 1.941 178.621 177.300 -1.033 0.000 1.150 204 P CA 1.164 63.745 63.100 -0.865 0.000 0.814 204 P CB 0.062 31.027 31.700 -1.225 0.000 0.787 205 L N 0.080 120.870 121.223 -0.721 0.000 2.056 205 L HA -0.065 4.280 4.340 0.008 0.000 0.207 205 L C 2.259 179.070 176.870 -0.098 0.000 1.078 205 L CA 2.151 56.826 54.840 -0.275 0.000 0.749 205 L CB -1.619 40.458 42.059 0.029 0.000 0.901 205 L HN -0.091 nan 8.230 nan 0.000 0.433 206 T N -0.459 114.021 114.554 -0.124 0.000 2.708 206 T HA -0.171 4.184 4.350 0.008 0.000 0.266 206 T C 1.451 176.102 174.700 -0.081 0.000 1.037 206 T CA 1.529 63.586 62.100 -0.071 0.000 1.146 206 T CB -0.401 68.426 68.868 -0.068 0.000 0.865 206 T HN 0.392 nan 8.240 nan 0.000 0.435 207 D N 0.113 120.430 120.400 -0.138 0.000 2.158 207 D HA -0.116 4.529 4.640 0.008 0.000 0.197 207 D C 1.668 177.918 176.300 -0.084 0.000 0.995 207 D CA 1.130 55.053 54.000 -0.128 0.000 0.846 207 D CB -0.410 40.274 40.800 -0.193 0.000 0.941 207 D HN 0.526 nan 8.370 nan 0.000 0.456 208 Y N 1.233 121.429 120.300 -0.173 0.000 2.153 208 Y HA -0.098 4.458 4.550 0.009 0.000 0.289 208 Y C 2.306 178.239 175.900 0.056 0.000 1.127 208 Y CA 1.131 59.205 58.100 -0.043 0.000 1.131 208 Y CB -0.343 38.125 38.460 0.013 0.000 0.995 208 Y HN -0.136 nan 8.280 nan 0.000 0.505 209 L N -0.709 120.495 121.223 -0.032 0.000 2.043 209 L HA -0.272 4.073 4.340 0.008 0.000 0.212 209 L C 2.351 179.148 176.870 -0.121 0.000 1.075 209 L CA 1.346 56.144 54.840 -0.070 0.000 0.752 209 L CB -0.854 41.237 42.059 0.054 0.000 0.891 209 L HN 0.182 nan 8.230 nan 0.000 0.432 210 V N -0.091 119.768 119.914 -0.092 0.000 2.343 210 V HA -0.284 3.841 4.120 0.008 0.000 0.247 210 V C 2.643 178.676 176.094 -0.101 0.000 1.051 210 V CA 2.070 64.323 62.300 -0.077 0.000 1.036 210 V CB -0.657 31.133 31.823 -0.056 0.000 0.654 210 V HN 0.667 nan 8.190 nan 0.000 0.451 211 S N -0.472 115.144 115.700 -0.140 0.000 2.500 211 S HA -0.174 4.301 4.470 0.008 0.000 0.239 211 S C 1.569 176.070 174.600 -0.166 0.000 0.989 211 S CA 0.885 59.005 58.200 -0.132 0.000 0.951 211 S CB -0.256 62.877 63.200 -0.112 0.000 0.759 211 S HN 0.632 nan 8.310 nan 0.000 0.523 212 Q N 0.414 120.071 119.800 -0.238 0.000 2.247 212 Q HA 0.304 4.648 4.340 0.008 0.000 0.204 212 Q C 1.305 177.254 176.000 -0.084 0.000 0.872 212 Q CA 0.515 56.209 55.803 -0.182 0.000 0.951 212 Q CB 0.201 28.780 28.738 -0.265 0.000 1.099 212 Q HN 0.752 nan 8.270 nan 0.000 0.501 213 G N 1.675 110.433 108.800 -0.070 0.000 2.153 213 G HA2 -0.298 3.666 3.960 0.008 0.000 0.252 213 G HA3 -0.298 3.666 3.960 0.008 0.000 0.252 213 G C 0.020 174.907 174.900 -0.021 0.000 0.994 213 G CA 0.349 45.428 45.100 -0.035 0.000 0.698 213 G HN 0.253 nan 8.290 nan 0.000 0.521 214 K N 0.246 120.630 120.400 -0.027 0.000 2.118 214 K HA 0.418 4.743 4.320 0.008 0.000 0.267 214 K C -0.869 175.731 176.600 0.000 0.000 0.991 214 K CA -0.765 55.522 56.287 0.000 0.000 0.916 214 K CB 1.123 33.634 32.500 0.019 0.000 1.041 214 K HN 0.093 nan 8.250 nan 0.000 0.455 215 D N 2.771 123.179 120.400 0.012 0.000 2.373 215 D HA 0.174 4.819 4.640 0.008 0.000 0.227 215 D C -1.928 174.383 176.300 0.019 0.000 1.091 215 D CA -2.425 51.582 54.000 0.011 0.000 0.840 215 D CB 1.615 42.422 40.800 0.011 0.000 1.060 215 D HN 0.110 nan 8.370 nan 0.000 0.502 216 P HA -0.066 nan 4.420 nan 0.000 0.222 216 P C 0.605 177.915 177.300 0.017 0.000 1.147 216 P CA 1.049 64.160 63.100 0.019 0.000 0.790 216 P CB 0.366 32.070 31.700 0.007 0.000 0.780 217 K N -0.838 119.570 120.400 0.014 0.000 2.426 217 K HA 0.067 4.392 4.320 0.008 0.000 0.193 217 K C 0.673 177.287 176.600 0.023 0.000 1.028 217 K CA 0.629 56.926 56.287 0.017 0.000 1.047 217 K CB 0.245 32.753 32.500 0.013 0.000 0.821 217 K HN -0.030 nan 8.250 nan 0.000 0.513 218 K N 1.131 121.546 120.400 0.026 0.000 3.084 218 K HA 0.265 4.590 4.320 0.008 0.000 0.210 218 K C -0.798 175.824 176.600 0.037 0.000 1.137 218 K CA -0.051 56.253 56.287 0.029 0.000 1.010 218 K CB 0.687 33.202 32.500 0.025 0.000 0.806 218 K HN 0.039 nan 8.250 nan 0.000 0.460 219 L N 2.391 123.639 121.223 0.042 0.000 2.325 219 L HA 0.419 4.764 4.340 0.008 0.000 0.278 219 L C -1.907 174.996 176.870 0.056 0.000 1.023 219 L CA -1.997 52.875 54.840 0.054 0.000 0.811 219 L CB 1.189 43.285 42.059 0.063 0.000 1.249 219 L HN 0.009 nan 8.230 nan 0.000 0.431 220 P HA 0.042 nan 4.420 nan 0.000 0.269 220 P C 0.267 177.608 177.300 0.068 0.000 1.215 220 P CA -0.318 62.819 63.100 0.063 0.000 0.780 220 P CB 0.805 32.545 31.700 0.066 0.000 0.898 221 R N 2.078 122.618 120.500 0.066 0.000 2.113 221 R HA -0.271 4.074 4.340 0.008 0.000 0.244 221 R C 1.808 178.154 176.300 0.076 0.000 1.142 221 R CA 2.339 58.481 56.100 0.071 0.000 0.953 221 R CB -0.421 29.925 30.300 0.077 0.000 0.860 221 R HN 0.473 nan 8.270 nan 0.000 0.438 222 N N 0.120 118.871 118.700 0.085 0.000 2.270 222 N HA -0.125 4.620 4.740 0.008 0.000 0.181 222 N C 1.292 176.875 175.510 0.121 0.000 1.016 222 N CA 1.329 54.439 53.050 0.100 0.000 0.870 222 N CB 0.144 38.693 38.487 0.102 0.000 0.979 222 N HN 0.339 nan 8.380 nan 0.000 0.431 223 E N -0.619 119.655 120.200 0.123 0.000 2.077 223 E HA -0.159 4.196 4.350 0.008 0.000 0.193 223 E C 1.634 178.304 176.600 0.117 0.000 0.989 223 E CA 0.852 57.343 56.400 0.152 0.000 0.800 223 E CB -0.021 29.766 29.700 0.146 0.000 0.746 223 E HN 0.393 nan 8.360 nan 0.000 0.452 224 M N 0.239 119.884 119.600 0.075 0.000 2.213 224 M HA -0.113 4.371 4.480 0.008 0.000 0.263 224 M C 1.898 178.197 176.300 -0.001 0.000 1.062 224 M CA 1.396 56.716 55.300 0.034 0.000 1.105 224 M CB -0.678 31.938 32.600 0.026 0.000 1.385 224 M HN -0.001 nan 8.290 nan 0.000 0.417 225 R N -0.606 119.900 120.500 0.009 0.000 2.328 225 R HA 0.026 4.371 4.340 0.008 0.000 0.207 225 R C 1.767 178.005 176.300 -0.104 0.000 1.056 225 R CA 0.884 56.966 56.100 -0.030 0.000 1.016 225 R CB -0.100 30.203 30.300 0.005 0.000 0.872 225 R HN 0.359 nan 8.270 nan 0.000 0.471 226 A N -0.242 122.517 122.820 -0.101 0.000 2.074 226 A HA 0.167 4.492 4.320 0.008 0.000 0.200 226 A C 1.734 179.289 177.584 -0.048 0.000 1.335 226 A CA -0.181 51.710 52.037 -0.242 0.000 0.922 226 A CB 0.214 18.905 19.000 -0.516 0.000 0.972 226 A HN 0.115 nan 8.150 nan 0.000 0.475 227 L N 0.728 121.964 121.223 0.021 0.000 2.217 227 L HA -0.101 4.244 4.340 0.008 0.000 0.211 227 L C 2.571 179.391 176.870 -0.085 0.000 1.107 227 L CA 1.202 56.026 54.840 -0.026 0.000 0.783 227 L CB -0.474 41.605 42.059 0.034 0.000 0.919 227 L HN 0.416 nan 8.230 nan 0.000 0.442 228 V N -3.340 116.513 119.914 -0.101 0.000 2.392 228 V HA -0.293 3.831 4.120 0.008 0.000 0.249 228 V C 2.223 178.214 176.094 -0.172 0.000 1.059 228 V CA 1.952 64.164 62.300 -0.147 0.000 1.051 228 V CB -1.313 30.400 31.823 -0.183 0.000 0.658 228 V HN 0.525 nan 8.190 nan 0.000 0.455 229 C N 1.538 120.732 119.300 -0.177 0.000 2.485 229 C HA 0.316 4.780 4.460 0.008 0.000 0.278 229 C C 2.878 177.840 174.990 -0.047 0.000 1.356 229 C CA 0.220 59.144 59.018 -0.156 0.000 1.747 229 C CB -1.728 25.855 27.740 -0.261 0.000 2.001 229 C HN 0.663 nan 8.230 nan 0.000 0.501 230 G N 0.121 108.868 108.800 -0.089 0.000 2.776 230 G HA2 -0.095 3.870 3.960 0.008 0.000 0.209 230 G HA3 -0.095 3.870 3.960 0.008 0.000 0.209 230 G C 1.542 176.397 174.900 -0.075 0.000 1.145 230 G CA 0.085 45.080 45.100 -0.176 0.000 0.791 230 G HN 0.690 nan 8.290 nan 0.000 0.530 231 Q N -0.887 118.893 119.800 -0.033 0.000 2.167 231 Q HA -0.065 4.280 4.340 0.008 0.000 0.202 231 Q C 2.001 178.031 176.000 0.051 0.000 0.970 231 Q CA 1.373 57.199 55.803 0.038 0.000 0.855 231 Q CB -0.022 28.689 28.738 -0.045 0.000 0.911 231 Q HN 0.608 nan 8.270 nan 0.000 0.438 232 C N -2.296 116.976 119.300 -0.046 0.000 3.276 232 C HA 0.135 4.600 4.460 0.008 0.000 0.512 232 C C 0.958 175.823 174.990 -0.208 0.000 1.376 232 C CA -0.502 58.431 59.018 -0.142 0.000 2.319 232 C CB -0.063 27.532 27.740 -0.242 0.000 3.330 232 C HN 0.414 nan 8.230 nan 0.000 0.596 233 H N 2.171 121.185 119.070 -0.093 0.000 2.768 233 H HA 0.404 4.965 4.556 0.008 0.000 0.219 233 H C -0.078 175.314 175.328 0.107 0.000 1.898 233 H CA 0.711 56.746 56.048 -0.022 0.000 1.313 233 H CB -0.144 29.583 29.762 -0.058 0.000 1.701 233 H HN 0.436 nan 8.280 nan 0.000 0.534 234 V N -1.112 118.924 119.914 0.204 0.000 3.159 234 V HA 0.398 4.523 4.120 0.008 0.000 0.308 234 V C -0.268 175.889 176.094 0.105 0.000 1.190 234 V CA -1.378 60.982 62.300 0.100 0.000 1.037 234 V CB 2.755 34.368 31.823 -0.349 0.000 1.060 234 V HN 0.203 nan 8.190 nan 0.000 0.437 235 E N 1.851 122.099 120.200 0.080 0.000 2.331 235 E HA 0.598 4.952 4.350 0.008 0.000 0.272 235 E C -0.982 175.620 176.600 0.005 0.000 1.036 235 E CA 0.026 56.437 56.400 0.018 0.000 0.864 235 E CB 0.966 30.751 29.700 0.142 0.000 1.035 235 E HN 1.015 nan 8.360 nan 0.000 0.408 236 Y N 1.642 121.919 120.300 -0.038 0.000 2.625 236 Y HA 0.655 5.210 4.550 0.008 0.000 0.338 236 Y C -1.585 174.342 175.900 0.044 0.000 1.123 236 Y CA -1.491 56.599 58.100 -0.017 0.000 1.046 236 Y CB 0.819 39.283 38.460 0.006 0.000 1.299 236 Y HN 0.545 nan 8.280 nan 0.000 0.464 237 Y N -0.557 119.777 120.300 0.056 0.000 2.638 237 Y HA 0.849 5.404 4.550 0.007 0.000 0.339 237 Y C -2.188 173.810 175.900 0.162 0.000 1.084 237 Y CA -2.427 55.630 58.100 -0.071 0.000 1.068 237 Y CB 1.358 39.657 38.460 -0.269 0.000 1.294 237 Y HN 0.473 nan 8.280 nan 0.000 0.480 238 F N 1.511 121.711 119.950 0.418 0.000 2.436 238 F HA 0.384 4.916 4.527 0.008 0.000 0.340 238 F C 0.077 176.107 175.800 0.384 0.000 1.113 238 F CA -1.646 56.505 58.000 0.251 0.000 1.022 238 F CB 0.938 40.108 39.000 0.284 0.000 1.128 238 F HN 0.513 nan 8.300 nan 0.000 0.466 239 N N 1.418 120.345 118.700 0.379 0.000 2.357 239 N HA 0.077 4.822 4.740 0.008 0.000 0.257 239 N C 0.499 176.238 175.510 0.382 0.000 1.250 239 N CA 0.317 53.590 53.050 0.372 0.000 0.862 239 N CB 0.769 39.360 38.487 0.174 0.000 1.066 239 N HN 0.853 nan 8.380 nan 0.000 0.468 240 G N 2.015 111.052 108.800 0.396 0.000 2.616 240 G HA2 0.182 4.147 3.960 0.008 0.000 0.268 240 G HA3 0.182 4.147 3.960 0.008 0.000 0.268 240 G C -1.343 173.676 174.900 0.198 0.000 1.213 240 G CA -0.803 44.465 45.100 0.279 0.000 0.926 240 G HN 0.396 nan 8.290 nan 0.000 0.523 241 P HA -0.028 nan 4.420 nan 0.000 0.229 241 P C 1.293 178.655 177.300 0.103 0.000 1.160 241 P CA 1.411 64.582 63.100 0.118 0.000 0.777 241 P CB 0.218 31.976 31.700 0.097 0.000 0.814 242 T N -5.491 109.127 114.554 0.106 0.000 3.174 242 T HA 0.337 4.692 4.350 0.008 0.000 0.269 242 T C 1.235 175.997 174.700 0.103 0.000 1.017 242 T CA -0.170 61.984 62.100 0.090 0.000 0.899 242 T CB -0.664 68.247 68.868 0.072 0.000 1.077 242 T HN -0.071 nan 8.240 nan 0.000 0.552 243 M N 0.686 120.365 119.600 0.133 0.000 2.414 243 M HA 0.446 4.931 4.480 0.008 0.000 0.251 243 M C 1.272 177.646 176.300 0.124 0.000 1.116 243 M CA 0.284 55.675 55.300 0.151 0.000 1.056 243 M CB 0.786 33.522 32.600 0.226 0.000 1.388 243 M HN 0.627 nan 8.290 nan 0.000 0.487 244 G N -0.123 108.739 108.800 0.104 0.000 2.291 244 G HA2 -0.029 3.936 3.960 0.008 0.000 0.249 244 G HA3 -0.029 3.936 3.960 0.008 0.000 0.249 244 G C -1.233 173.717 174.900 0.083 0.000 1.340 244 G CA -1.087 44.060 45.100 0.080 0.000 1.017 244 G HN -0.160 nan 8.290 nan 0.000 0.470 245 V N 2.220 122.177 119.914 0.070 0.000 2.441 245 V HA 0.144 4.268 4.120 0.008 0.000 0.279 245 V C 1.091 177.245 176.094 0.101 0.000 0.990 245 V CA 0.309 62.669 62.300 0.100 0.000 1.116 245 V CB 0.040 31.939 31.823 0.127 0.000 0.977 245 V HN 0.733 nan 8.190 nan 0.000 0.470 246 N N 6.396 125.172 118.700 0.126 0.000 2.217 246 N HA -0.113 4.632 4.740 0.008 0.000 0.268 246 N C 0.926 176.519 175.510 0.139 0.000 1.290 246 N CA 0.655 53.786 53.050 0.135 0.000 0.831 246 N CB 0.108 38.670 38.487 0.125 0.000 1.057 246 N HN 0.642 nan 8.380 nan 0.000 0.481 247 K N -0.689 119.789 120.400 0.129 0.000 3.472 247 K HA -0.279 4.046 4.320 0.008 0.000 0.315 247 K C -0.251 176.280 176.600 -0.115 0.000 1.320 247 K CA 0.754 57.084 56.287 0.073 0.000 0.962 247 K CB -1.577 30.948 32.500 0.041 0.000 1.251 247 K HN 0.751 nan 8.250 nan 0.000 0.443 248 K N 2.243 122.500 120.400 -0.238 0.000 2.448 248 K HA 0.061 4.386 4.320 0.008 0.000 0.278 248 K C -2.215 174.071 176.600 -0.524 0.000 1.009 248 K CA -1.062 54.744 56.287 -0.803 0.000 0.995 248 K CB 0.638 32.747 32.500 -0.650 0.000 0.917 248 K HN -0.144 nan 8.250 nan 0.000 0.481 249 P HA 0.085 nan 4.420 nan 0.000 0.280 249 P C -1.110 175.904 177.300 -0.477 0.000 1.244 249 P CA -0.347 62.584 63.100 -0.282 0.000 0.784 249 P CB 1.120 32.681 31.700 -0.233 0.000 0.913 250 V N 4.061 123.644 119.914 -0.553 0.000 2.686 250 V HA 0.349 4.473 4.120 0.008 0.000 0.306 250 V C -0.039 175.766 176.094 -0.481 0.000 1.065 250 V CA -0.612 61.269 62.300 -0.699 0.000 0.894 250 V CB 1.667 32.950 31.823 -0.901 0.000 1.004 250 V HN 0.403 nan 8.190 nan 0.000 0.424 251 F N 5.374 124.928 119.950 -0.660 0.000 2.444 251 F HA 0.300 4.832 4.527 0.008 0.000 0.360 251 F C -1.591 173.717 175.800 -0.821 0.000 1.106 251 F CA -1.974 55.472 58.000 -0.924 0.000 1.170 251 F CB 1.484 39.423 39.000 -1.769 0.000 1.113 251 F HN 0.321 nan 8.300 nan 0.000 0.521 252 P HA -0.018 nan 4.420 nan 0.000 0.226 252 P C -0.224 176.702 177.300 -0.624 0.000 1.783 252 P CA 0.104 62.611 63.100 -0.988 0.000 0.980 252 P CB -0.244 30.851 31.700 -1.010 0.000 1.967 253 W N 0.452 121.431 121.300 -0.537 0.000 3.103 253 W HA 0.359 5.023 4.660 0.007 0.000 0.325 253 W C 1.909 178.307 176.519 -0.202 0.000 1.170 253 W CA -0.218 56.902 57.345 -0.376 0.000 1.712 253 W CB -1.162 28.016 29.460 -0.470 0.000 1.068 253 W HN 0.182 nan 8.180 nan 0.000 0.592 254 A N 0.434 123.373 122.820 0.198 0.000 2.032 254 A HA -0.186 4.139 4.320 0.008 0.000 0.221 254 A C 1.771 179.457 177.584 0.170 0.000 1.165 254 A CA 1.647 53.839 52.037 0.258 0.000 0.645 254 A CB -0.163 19.042 19.000 0.342 0.000 0.807 254 A HN 0.128 nan 8.150 nan 0.000 0.453 255 E N -1.344 118.946 120.200 0.150 0.000 2.476 255 E HA 0.345 4.700 4.350 0.008 0.000 0.199 255 E C 0.883 177.477 176.600 -0.010 0.000 1.021 255 E CA 0.726 57.181 56.400 0.091 0.000 0.907 255 E CB 0.453 30.236 29.700 0.139 0.000 0.974 255 E HN 0.675 nan 8.360 nan 0.000 0.489 256 G N 0.192 108.907 108.800 -0.142 0.000 2.343 256 G HA2 -0.120 3.845 3.960 0.008 0.000 0.465 256 G HA3 -0.120 3.845 3.960 0.008 0.000 0.465 256 G C -0.329 174.331 174.900 -0.400 0.000 1.282 256 G CA -0.721 44.204 45.100 -0.291 0.000 0.996 256 G HN 0.087 nan 8.290 nan 0.000 0.521 257 F N 0.469 120.369 119.950 -0.084 0.000 2.731 257 F HA 0.265 4.797 4.527 0.008 0.000 0.298 257 F C 1.022 176.798 175.800 -0.040 0.000 1.106 257 F CA -0.047 57.859 58.000 -0.157 0.000 1.329 257 F CB 0.544 39.396 39.000 -0.245 0.000 1.100 257 F HN 0.216 nan 8.300 nan 0.000 0.592 258 D N 0.974 121.422 120.400 0.079 0.000 2.304 258 D HA 0.117 4.762 4.640 0.008 0.000 0.247 258 D C -1.505 174.679 176.300 -0.192 0.000 1.089 258 D CA -1.869 52.091 54.000 -0.067 0.000 0.910 258 D CB 0.791 41.559 40.800 -0.053 0.000 1.199 258 D HN -0.158 nan 8.370 nan 0.000 0.426 259 P HA -0.233 nan 4.420 nan 0.000 0.218 259 P C 0.907 178.090 177.300 -0.194 0.000 1.154 259 P CA 1.995 64.645 63.100 -0.749 0.000 0.872 259 P CB 0.191 30.957 31.700 -1.557 0.000 0.790 260 A N -0.801 121.975 122.820 -0.074 0.000 2.015 260 A HA -0.190 4.134 4.320 0.008 0.000 0.219 260 A C 1.936 179.657 177.584 0.228 0.000 1.163 260 A CA 1.843 54.043 52.037 0.271 0.000 0.646 260 A CB -1.081 18.086 19.000 0.277 0.000 0.806 260 A HN 0.115 nan 8.150 nan 0.000 0.448 261 D N -0.247 120.229 120.400 0.127 0.000 2.091 261 D HA -0.084 4.560 4.640 0.008 0.000 0.199 261 D C 2.087 178.463 176.300 0.127 0.000 0.980 261 D CA 1.317 55.380 54.000 0.105 0.000 0.831 261 D CB -0.401 40.424 40.800 0.042 0.000 0.987 261 D HN 0.452 nan 8.370 nan 0.000 0.460 262 M N -0.317 119.370 119.600 0.146 0.000 2.108 262 M HA -0.202 4.282 4.480 0.008 0.000 0.261 262 M C 2.256 178.594 176.300 0.062 0.000 1.066 262 M CA 1.222 56.588 55.300 0.109 0.000 1.107 262 M CB -0.419 32.392 32.600 0.351 0.000 1.356 262 M HN 0.032 nan 8.290 nan 0.000 0.406 263 Y N 0.888 121.238 120.300 0.083 0.000 2.165 263 Y HA -0.267 4.288 4.550 0.007 0.000 0.286 263 Y C 2.632 178.566 175.900 0.056 0.000 1.155 263 Y CA 1.902 60.008 58.100 0.010 0.000 1.164 263 Y CB -0.328 38.257 38.460 0.209 0.000 0.978 263 Y HN 0.090 nan 8.280 nan 0.000 0.513 264 R N -1.124 119.457 120.500 0.135 0.000 2.083 264 R HA -0.270 4.075 4.340 0.008 0.000 0.237 264 R C 2.307 178.605 176.300 -0.003 0.000 1.137 264 R CA 1.934 58.066 56.100 0.053 0.000 0.951 264 R CB -0.907 29.453 30.300 0.100 0.000 0.851 264 R HN 0.559 nan 8.270 nan 0.000 0.434 265 Y N -0.255 119.981 120.300 -0.107 0.000 2.165 265 Y HA -0.288 4.267 4.550 0.008 0.000 0.286 265 Y C 1.475 177.290 175.900 -0.142 0.000 1.155 265 Y CA 1.759 59.798 58.100 -0.102 0.000 1.164 265 Y CB -0.178 38.143 38.460 -0.232 0.000 0.978 265 Y HN 0.124 nan 8.280 nan 0.000 0.513 266 Y N 0.313 120.619 120.300 0.010 0.000 2.571 266 Y HA -0.114 4.442 4.550 0.010 0.000 0.294 266 Y C 1.851 177.591 175.900 -0.267 0.000 1.141 266 Y CA 0.884 58.881 58.100 -0.172 0.000 1.308 266 Y CB -0.487 37.771 38.460 -0.337 0.000 1.002 266 Y HN 0.237 nan 8.280 nan 0.000 0.551 267 D N -0.438 119.850 120.400 -0.185 0.000 2.234 267 D HA -0.057 4.588 4.640 0.008 0.000 0.205 267 D C 1.525 177.711 176.300 -0.190 0.000 0.962 267 D CA 1.106 54.985 54.000 -0.201 0.000 0.855 267 D CB 0.116 40.800 40.800 -0.195 0.000 0.951 267 D HN 0.335 nan 8.370 nan 0.000 0.500 268 K N -0.868 119.364 120.400 -0.279 0.000 2.370 268 K HA 0.118 4.442 4.320 0.008 0.000 0.194 268 K C 0.258 176.457 176.600 -0.669 0.000 1.070 268 K CA 0.190 56.198 56.287 -0.464 0.000 0.998 268 K CB 0.770 32.928 32.500 -0.570 0.000 0.911 268 K HN 0.147 nan 8.250 nan 0.000 0.533 269 H N 0.086 118.982 119.070 -0.289 0.000 2.505 269 H HA 0.576 5.137 4.556 0.008 0.000 0.338 269 H C 0.200 175.489 175.328 -0.064 0.000 1.057 269 H CA -0.444 55.457 56.048 -0.244 0.000 1.202 269 H CB 1.921 31.389 29.762 -0.489 0.000 1.466 269 H HN 0.316 nan 8.280 nan 0.000 0.499 270 G N 2.071 110.953 108.800 0.136 0.000 2.356 270 G HA2 0.034 3.999 3.960 0.008 0.000 0.300 270 G HA3 0.034 3.999 3.960 0.008 0.000 0.300 270 G C -1.186 173.795 174.900 0.135 0.000 1.331 270 G CA -0.441 44.807 45.100 0.247 0.000 0.905 270 G HN 0.585 nan 8.290 nan 0.000 0.587 271 D N -0.845 119.615 120.400 0.100 0.000 2.636 271 D HA 0.202 4.847 4.640 0.008 0.000 0.270 271 D C 0.526 176.832 176.300 0.011 0.000 1.430 271 D CA -0.323 53.711 54.000 0.056 0.000 0.796 271 D CB -0.216 40.633 40.800 0.081 0.000 1.117 271 D HN 0.459 nan 8.370 nan 0.000 0.480 272 L N 1.031 122.249 121.223 -0.009 0.000 2.426 272 L HA 0.184 4.528 4.340 0.008 0.000 0.271 272 L C 1.501 178.373 176.870 0.004 0.000 1.169 272 L CA 0.097 54.923 54.840 -0.023 0.000 0.836 272 L CB 1.211 43.253 42.059 -0.029 0.000 1.112 272 L HN -0.012 nan 8.230 nan 0.000 0.465 273 Q N 1.705 121.505 119.800 0.001 0.000 2.350 273 Q HA 0.137 4.482 4.340 0.008 0.000 0.225 273 Q C 0.182 176.196 176.000 0.023 0.000 0.878 273 Q CA -0.076 55.733 55.803 0.011 0.000 0.935 273 Q CB 0.580 29.322 28.738 0.006 0.000 1.099 273 Q HN 0.455 nan 8.270 nan 0.000 0.527 274 V N 3.404 123.334 119.914 0.026 0.000 2.681 274 V HA -0.118 4.006 4.120 0.008 0.000 0.306 274 V C 0.825 176.990 176.094 0.118 0.000 1.077 274 V CA 0.600 62.934 62.300 0.057 0.000 1.224 274 V CB 0.059 31.892 31.823 0.016 0.000 0.879 274 V HN 0.175 nan 8.190 nan 0.000 0.494 275 K N 3.369 123.824 120.400 0.092 0.000 2.472 275 K HA 0.218 4.543 4.320 0.008 0.000 0.280 275 K C 1.273 177.921 176.600 0.080 0.000 1.028 275 K CA 1.024 57.347 56.287 0.061 0.000 1.045 275 K CB 0.125 32.645 32.500 0.033 0.000 0.902 275 K HN 1.132 nan 8.250 nan 0.000 0.478 276 G N 3.866 112.628 108.800 -0.064 0.000 2.241 276 G HA2 -0.260 3.705 3.960 0.008 0.000 0.244 276 G HA3 -0.260 3.705 3.960 0.008 0.000 0.244 276 G C 0.299 174.846 174.900 -0.588 0.000 0.998 276 G CA 0.108 45.013 45.100 -0.326 0.000 0.621 276 G HN 0.603 nan 8.290 nan 0.000 0.519 277 F N 1.696 121.597 119.950 -0.082 0.000 2.764 277 F HA 0.440 4.973 4.527 0.010 0.000 0.310 277 F C 0.536 176.283 175.800 -0.088 0.000 1.124 277 F CA -0.685 57.258 58.000 -0.095 0.000 1.252 277 F CB 0.711 39.645 39.000 -0.110 0.000 1.010 277 F HN 0.017 nan 8.300 nan 0.000 0.518 278 E N 0.478 120.690 120.200 0.021 0.000 2.415 278 E HA 0.391 4.746 4.350 0.008 0.000 0.260 278 E C 1.264 177.853 176.600 -0.019 0.000 1.016 278 E CA 1.008 57.410 56.400 0.003 0.000 0.924 278 E CB 0.240 29.928 29.700 -0.020 0.000 0.961 278 E HN 0.458 nan 8.360 nan 0.000 0.459 279 G N 2.922 111.717 108.800 -0.008 0.000 2.199 279 G HA2 -0.331 3.634 3.960 0.008 0.000 0.254 279 G HA3 -0.331 3.634 3.960 0.008 0.000 0.254 279 G C 0.199 175.088 174.900 -0.018 0.000 0.982 279 G CA 0.055 45.141 45.100 -0.023 0.000 0.632 279 G HN 0.421 nan 8.290 nan 0.000 0.529 280 K N -0.437 119.962 120.400 -0.002 0.000 2.138 280 K HA 0.569 4.893 4.320 0.008 0.000 0.251 280 K C -0.290 176.332 176.600 0.037 0.000 1.015 280 K CA -0.644 55.645 56.287 0.003 0.000 0.917 280 K CB 0.867 33.376 32.500 0.016 0.000 1.021 280 K HN 0.097 nan 8.250 nan 0.000 0.485 281 F N 0.599 120.474 119.950 -0.125 0.000 2.379 281 F HA 0.469 5.001 4.527 0.008 0.000 0.332 281 F C -0.657 174.988 175.800 -0.259 0.000 1.096 281 F CA -0.328 57.571 58.000 -0.170 0.000 1.105 281 F CB 1.163 40.060 39.000 -0.172 0.000 1.189 281 F HN 0.515 nan 8.300 nan 0.000 0.515 282 A N 4.772 126.948 122.820 -1.073 0.000 2.459 282 A HA 0.315 4.639 4.320 0.008 0.000 0.296 282 A C -0.227 176.831 177.584 -0.876 0.000 1.039 282 A CA -0.618 50.953 52.037 -0.776 0.000 0.698 282 A CB 0.914 19.618 19.000 -0.494 0.000 1.261 282 A HN 0.802 nan 8.150 nan 0.000 0.405 283 D N 0.592 120.711 120.400 -0.468 0.000 2.194 283 D HA 0.087 4.731 4.640 0.008 0.000 0.204 283 D C 0.239 176.663 176.300 0.207 0.000 0.964 283 D CA 1.970 55.914 54.000 -0.094 0.000 0.846 283 D CB 0.280 41.088 40.800 0.014 0.000 0.962 283 D HN 0.746 nan 8.370 nan 0.000 0.490 284 W N -0.494 120.657 121.300 -0.248 0.000 2.989 284 W HA 0.374 5.038 4.660 0.005 0.000 0.344 284 W C -1.782 174.654 176.519 -0.137 0.000 1.233 284 W CA -0.827 56.452 57.345 -0.110 0.000 1.187 284 W CB 0.583 30.073 29.460 0.051 0.000 1.443 284 W HN -0.498 nan 8.180 nan 0.000 0.573 285 T N 2.647 117.082 114.554 -0.198 0.000 2.749 285 T HA 0.115 4.470 4.350 0.008 0.000 0.287 285 T C -0.500 174.024 174.700 -0.294 0.000 0.970 285 T CA -0.237 61.650 62.100 -0.355 0.000 0.980 285 T CB 0.071 68.825 68.868 -0.191 0.000 0.924 285 T HN 0.466 nan 8.240 nan 0.000 0.456 286 H N 5.644 124.390 119.070 -0.541 0.000 3.091 286 H HA 0.047 4.606 4.556 0.006 0.000 0.289 286 H C -1.820 173.408 175.328 -0.167 0.000 0.995 286 H CA -1.392 54.523 56.048 -0.222 0.000 1.461 286 H CB 1.262 30.878 29.762 -0.243 0.000 1.510 286 H HN 0.349 nan 8.280 nan 0.000 0.546 287 P HA -0.118 nan 4.420 nan 0.000 0.218 287 P C 1.004 178.069 177.300 -0.391 0.000 1.149 287 P CA 1.685 64.684 63.100 -0.169 0.000 0.817 287 P CB 0.252 31.920 31.700 -0.054 0.000 0.785 288 A N 0.135 122.603 122.820 -0.587 0.000 1.835 288 A HA -0.114 4.210 4.320 0.008 0.000 0.213 288 A C 2.334 179.546 177.584 -0.620 0.000 1.210 288 A CA 2.182 53.569 52.037 -1.083 0.000 0.605 288 A CB -1.469 16.737 19.000 -1.324 0.000 0.860 288 A HN 0.300 nan 8.150 nan 0.000 0.447 289 S N -1.760 113.784 115.700 -0.260 0.000 2.489 289 S HA 0.024 4.499 4.470 0.008 0.000 0.228 289 S C 0.581 175.092 174.600 -0.148 0.000 0.995 289 S CA 0.918 59.012 58.200 -0.178 0.000 0.934 289 S CB 0.008 63.154 63.200 -0.090 0.000 0.771 289 S HN 0.416 nan 8.310 nan 0.000 0.522 290 K N 0.865 121.181 120.400 -0.140 0.000 3.230 290 K HA -0.103 4.222 4.320 0.008 0.000 0.285 290 K C -0.692 175.781 176.600 -0.212 0.000 1.196 290 K CA 0.994 57.193 56.287 -0.148 0.000 0.838 290 K CB -3.175 29.256 32.500 -0.114 0.000 1.262 290 K HN 0.593 nan 8.250 nan 0.000 0.492 291 T N 2.537 116.955 114.554 -0.227 0.000 2.771 291 T HA 0.361 4.716 4.350 0.008 0.000 0.291 291 T C -2.457 171.954 174.700 -0.481 0.000 0.954 291 T CA -1.490 60.399 62.100 -0.352 0.000 1.045 291 T CB 1.545 70.244 68.868 -0.282 0.000 0.917 291 T HN -0.118 nan 8.240 nan 0.000 0.484 292 P HA 0.195 nan 4.420 nan 0.000 0.270 292 P C -0.519 176.432 177.300 -0.583 0.000 1.242 292 P CA -0.072 62.651 63.100 -0.628 0.000 0.768 292 P CB 0.330 31.575 31.700 -0.759 0.000 0.820 293 M N 3.666 122.849 119.600 -0.694 0.000 2.598 293 M HA 0.477 4.961 4.480 0.008 0.000 0.317 293 M C 0.053 176.043 176.300 -0.517 0.000 1.179 293 M CA -0.814 54.050 55.300 -0.728 0.000 0.936 293 M CB 1.593 33.325 32.600 -1.447 0.000 1.713 293 M HN 0.165 nan 8.290 nan 0.000 0.460 294 I N 1.337 121.721 120.570 -0.310 0.000 2.377 294 I HA 0.394 4.569 4.170 0.008 0.000 0.293 294 I C -0.083 176.029 176.117 -0.008 0.000 0.987 294 I CA -0.890 60.284 61.300 -0.210 0.000 1.185 294 I CB 1.464 39.252 38.000 -0.353 0.000 1.341 294 I HN 0.536 nan 8.210 nan 0.000 0.455 295 K N 5.185 125.554 120.400 -0.051 0.000 2.234 295 K HA 0.647 4.972 4.320 0.008 0.000 0.277 295 K C -0.525 175.978 176.600 -0.163 0.000 1.038 295 K CA -0.197 55.987 56.287 -0.173 0.000 0.888 295 K CB 1.224 33.437 32.500 -0.478 0.000 1.091 295 K HN 0.737 nan 8.250 nan 0.000 0.467 296 A N 4.195 126.926 122.820 -0.149 0.000 2.327 296 A HA 0.454 4.779 4.320 0.008 0.000 0.283 296 A C -0.903 176.449 177.584 -0.387 0.000 1.127 296 A CA -0.434 51.497 52.037 -0.176 0.000 0.810 296 A CB 0.613 19.461 19.000 -0.254 0.000 1.066 296 A HN 0.743 nan 8.150 nan 0.000 0.492 297 Q N 0.503 120.034 119.800 -0.447 0.000 2.356 297 Q HA 0.448 4.793 4.340 0.008 0.000 0.270 297 Q C -0.849 174.805 176.000 -0.576 0.000 1.058 297 Q CA -0.530 54.873 55.803 -0.667 0.000 0.802 297 Q CB 1.337 29.510 28.738 -0.942 0.000 1.303 297 Q HN 0.923 nan 8.270 nan 0.000 0.444 298 H N -0.404 118.666 119.070 -0.001 0.000 1.694 298 H HA -0.153 4.408 4.556 0.008 0.000 0.323 298 H C -2.188 173.145 175.328 0.009 0.000 0.802 298 H CA -0.026 56.052 56.048 0.050 0.000 1.074 298 H CB -1.128 28.705 29.762 0.117 0.000 1.518 298 H HN 0.348 nan 8.280 nan 0.000 0.270 299 P HA 0.095 nan 4.420 nan 0.000 0.212 299 P C 0.154 177.450 177.300 -0.007 0.000 1.816 299 P CA -0.276 62.767 63.100 -0.095 0.000 0.944 299 P CB 0.604 31.992 31.700 -0.519 0.000 1.896 300 E N -0.339 119.945 120.200 0.141 0.000 2.077 300 E HA -0.209 4.146 4.350 0.008 0.000 0.193 300 E C 1.532 178.178 176.600 0.077 0.000 0.989 300 E CA 1.459 57.946 56.400 0.145 0.000 0.800 300 E CB -0.785 29.004 29.700 0.149 0.000 0.746 300 E HN 0.319 nan 8.360 nan 0.000 0.452 301 Y N 1.422 121.715 120.300 -0.011 0.000 2.181 301 Y HA -0.230 4.325 4.550 0.008 0.000 0.288 301 Y C 1.733 177.551 175.900 -0.136 0.000 1.146 301 Y CA 1.864 59.928 58.100 -0.060 0.000 1.164 301 Y CB 0.100 38.529 38.460 -0.051 0.000 0.982 301 Y HN -0.007 nan 8.280 nan 0.000 0.515 302 E N -1.174 118.973 120.200 -0.089 0.000 2.208 302 E HA -0.107 4.248 4.350 0.008 0.000 0.193 302 E C 2.111 178.660 176.600 -0.086 0.000 0.988 302 E CA 1.644 57.920 56.400 -0.208 0.000 0.828 302 E CB -0.299 29.449 29.700 0.079 0.000 0.763 302 E HN 0.382 nan 8.360 nan 0.000 0.478 303 T N -0.074 114.481 114.554 0.001 0.000 2.732 303 T HA -0.139 4.216 4.350 0.008 0.000 0.261 303 T C 1.365 176.058 174.700 -0.011 0.000 1.040 303 T CA 1.070 63.211 62.100 0.068 0.000 1.145 303 T CB -0.521 68.423 68.868 0.127 0.000 0.866 303 T HN 0.419 nan 8.240 nan 0.000 0.427 304 W N 1.879 123.025 121.300 -0.257 0.000 2.335 304 W HA -0.083 4.581 4.660 0.008 0.000 0.311 304 W C 1.855 178.157 176.519 -0.362 0.000 1.213 304 W CA 0.667 57.807 57.345 -0.342 0.000 1.274 304 W CB -0.614 28.544 29.460 -0.503 0.000 1.148 304 W HN 0.209 nan 8.180 nan 0.000 0.498 305 I N 2.103 122.262 120.570 -0.684 0.000 2.335 305 I HA -0.319 3.856 4.170 0.008 0.000 0.251 305 I C 1.121 176.771 176.117 -0.779 0.000 1.129 305 I CA 2.087 62.731 61.300 -1.092 0.000 1.402 305 I CB -0.377 37.023 38.000 -0.999 0.000 1.069 305 I HN 0.243 nan 8.210 nan 0.000 0.424 306 N N -0.194 118.212 118.700 -0.489 0.000 2.351 306 N HA 0.178 4.922 4.740 0.008 0.000 0.254 306 N C 0.061 175.415 175.510 -0.259 0.000 1.241 306 N CA -0.093 52.766 53.050 -0.318 0.000 0.883 306 N CB -0.108 38.275 38.487 -0.173 0.000 1.202 306 N HN 0.135 nan 8.380 nan 0.000 0.512 307 G N -0.594 108.014 108.800 -0.320 0.000 2.531 307 G HA2 0.286 4.251 3.960 0.008 0.000 0.313 307 G HA3 0.286 4.251 3.960 0.008 0.000 0.313 307 G C 0.898 175.648 174.900 -0.249 0.000 1.238 307 G CA 0.017 44.983 45.100 -0.223 0.000 0.994 307 G HN 0.113 nan 8.290 nan 0.000 0.493 308 T N -1.845 112.586 114.554 -0.204 0.000 2.759 308 T HA -0.223 4.132 4.350 0.008 0.000 0.269 308 T C 1.909 176.424 174.700 -0.309 0.000 1.042 308 T CA 2.487 64.438 62.100 -0.248 0.000 1.140 308 T CB -0.446 68.275 68.868 -0.246 0.000 0.864 308 T HN 0.551 nan 8.240 nan 0.000 0.455 309 H N -0.070 118.888 119.070 -0.187 0.000 2.355 309 H HA 0.336 4.897 4.556 0.008 0.000 0.303 309 H C 2.643 177.810 175.328 -0.269 0.000 1.061 309 H CA 1.077 57.051 56.048 -0.124 0.000 1.368 309 H CB -0.769 28.997 29.762 0.007 0.000 1.412 309 H HN 0.471 nan 8.280 nan 0.000 0.523 310 G N 0.683 109.164 108.800 -0.532 0.000 2.529 310 G HA2 -0.354 3.611 3.960 0.008 0.000 0.219 310 G HA3 -0.354 3.611 3.960 0.008 0.000 0.219 310 G C 1.897 176.293 174.900 -0.840 0.000 1.177 310 G CA 1.220 45.483 45.100 -1.394 0.000 0.773 310 G HN 0.513 nan 8.290 nan 0.000 0.573 311 A N 0.655 123.144 122.820 -0.552 0.000 2.070 311 A HA 0.353 4.677 4.320 0.008 0.000 0.220 311 A C 2.487 179.932 177.584 -0.232 0.000 1.159 311 A CA 1.975 53.799 52.037 -0.355 0.000 0.656 311 A CB -0.404 18.441 19.000 -0.259 0.000 0.800 311 A HN 0.947 nan 8.150 nan 0.000 0.453 312 A N -1.670 121.031 122.820 -0.198 0.000 2.302 312 A HA 0.436 4.761 4.320 0.008 0.000 0.219 312 A C 1.681 179.233 177.584 -0.053 0.000 1.243 312 A CA 1.010 52.983 52.037 -0.106 0.000 0.856 312 A CB -1.031 17.916 19.000 -0.089 0.000 0.893 312 A HN 1.810 nan 8.150 nan 0.000 0.491 313 G N -1.255 107.502 108.800 -0.072 0.000 2.148 313 G HA2 -0.223 3.742 3.960 0.008 0.000 0.254 313 G HA3 -0.223 3.742 3.960 0.008 0.000 0.254 313 G C 0.176 175.162 174.900 0.143 0.000 0.981 313 G CA 0.234 45.356 45.100 0.035 0.000 0.670 313 G HN 0.849 nan 8.290 nan 0.000 0.528 314 V N 1.448 121.459 119.914 0.161 0.000 2.427 314 V HA 0.494 4.619 4.120 0.008 0.000 0.268 314 V C 1.000 177.385 176.094 0.485 0.000 1.046 314 V CA 0.414 62.871 62.300 0.263 0.000 0.970 314 V CB 1.152 33.147 31.823 0.287 0.000 1.001 314 V HN 0.296 nan 8.190 nan 0.000 0.476 315 T N 3.796 118.550 114.554 0.333 0.000 2.928 315 T HA 0.168 4.523 4.350 0.008 0.000 0.284 315 T C 1.362 176.030 174.700 -0.053 0.000 1.008 315 T CA -0.476 61.742 62.100 0.198 0.000 1.057 315 T CB 1.120 70.053 68.868 0.108 0.000 1.018 315 T HN 0.874 nan 8.240 nan 0.000 0.493 316 C N 2.288 121.326 119.300 -0.437 0.000 2.336 316 C HA -0.238 4.227 4.460 0.008 0.000 0.272 316 C C 2.955 177.920 174.990 -0.042 0.000 1.160 316 C CA 1.259 60.099 59.018 -0.296 0.000 1.783 316 C CB -1.577 25.898 27.740 -0.441 0.000 2.050 316 C HN 1.013 nan 8.230 nan 0.000 0.443 317 A N 0.691 123.468 122.820 -0.073 0.000 1.978 317 A HA -0.215 4.110 4.320 0.008 0.000 0.220 317 A C 1.668 179.229 177.584 -0.039 0.000 1.170 317 A CA 2.320 54.339 52.037 -0.029 0.000 0.636 317 A CB -0.633 18.333 19.000 -0.055 0.000 0.810 317 A HN 0.604 nan 8.150 nan 0.000 0.448 318 D N -0.877 119.513 120.400 -0.016 0.000 2.149 318 D HA -0.123 4.522 4.640 0.008 0.000 0.198 318 D C 1.761 178.041 176.300 -0.033 0.000 0.990 318 D CA 1.558 55.555 54.000 -0.006 0.000 0.839 318 D CB -0.329 40.502 40.800 0.052 0.000 0.948 318 D HN 0.491 nan 8.370 nan 0.000 0.460 319 C N -1.260 118.009 119.300 -0.051 0.000 2.609 319 C HA 0.139 4.604 4.460 0.008 0.000 0.305 319 C C 1.952 176.773 174.990 -0.282 0.000 1.319 319 C CA -0.150 58.766 59.018 -0.170 0.000 1.793 319 C CB -0.370 27.232 27.740 -0.230 0.000 2.260 319 C HN 0.443 nan 8.230 nan 0.000 0.535 320 H N -0.840 118.205 119.070 -0.042 0.000 2.740 320 H HA 0.313 4.874 4.556 0.008 0.000 0.265 320 H C 0.686 175.997 175.328 -0.029 0.000 0.978 320 H CA 0.689 56.723 56.048 -0.024 0.000 1.198 320 H CB 0.329 30.114 29.762 0.037 0.000 1.467 320 H HN 0.433 nan 8.280 nan 0.000 0.511 321 M N 1.377 120.990 119.600 0.022 0.000 3.404 321 M HA 0.134 4.619 4.480 0.008 0.000 0.398 321 M C 0.020 176.203 176.300 -0.195 0.000 1.599 321 M CA -0.279 54.963 55.300 -0.096 0.000 0.696 321 M CB 1.160 33.712 32.600 -0.079 0.000 1.427 321 M HN -0.067 nan 8.290 nan 0.000 0.502 322 S N -0.755 114.857 115.700 -0.147 0.000 2.593 322 S HA 0.385 4.860 4.470 0.008 0.000 0.269 322 S C -0.370 174.144 174.600 -0.144 0.000 1.334 322 S CA -0.340 57.764 58.200 -0.160 0.000 1.015 322 S CB 0.532 63.701 63.200 -0.052 0.000 0.912 322 S HN 0.323 nan 8.310 nan 0.000 0.541 323 Y N 0.803 121.129 120.300 0.043 0.000 2.544 323 Y HA 0.370 4.925 4.550 0.009 0.000 0.330 323 Y C 1.247 177.178 175.900 0.052 0.000 1.136 323 Y CA 0.385 58.518 58.100 0.055 0.000 1.417 323 Y CB 0.380 38.873 38.460 0.056 0.000 1.229 323 Y HN 0.785 nan 8.280 nan 0.000 0.532 324 T N 3.881 118.567 114.554 0.221 0.000 2.876 324 T HA 0.390 4.745 4.350 0.008 0.000 0.289 324 T C 0.445 175.230 174.700 0.142 0.000 1.014 324 T CA -0.819 61.371 62.100 0.150 0.000 0.986 324 T CB 1.003 69.941 68.868 0.117 0.000 1.021 324 T HN 0.805 nan 8.240 nan 0.000 0.458 325 R N 2.420 122.984 120.500 0.107 0.000 2.432 325 R HA 0.242 4.587 4.340 0.008 0.000 0.260 325 R C 1.897 178.240 176.300 0.071 0.000 0.935 325 R CA 0.120 56.272 56.100 0.086 0.000 1.080 325 R CB 0.063 30.404 30.300 0.068 0.000 1.155 325 R HN 0.644 nan 8.270 nan 0.000 0.531 326 S N 0.795 116.538 115.700 0.073 0.000 2.380 326 S HA -0.183 4.292 4.470 0.008 0.000 0.229 326 S C 0.245 174.874 174.600 0.049 0.000 1.050 326 S CA 1.574 59.808 58.200 0.058 0.000 1.100 326 S CB -0.158 63.077 63.200 0.057 0.000 0.984 326 S HN 0.357 nan 8.310 nan 0.000 0.434 327 D N 1.281 121.713 120.400 0.054 0.000 2.277 327 D HA 0.360 5.005 4.640 0.008 0.000 0.249 327 D C 0.407 176.735 176.300 0.047 0.000 1.134 327 D CA 0.061 54.089 54.000 0.046 0.000 0.863 327 D CB 0.534 41.364 40.800 0.049 0.000 1.143 327 D HN 0.111 nan 8.370 nan 0.000 0.458 328 D N 2.299 122.721 120.400 0.037 0.000 3.798 328 D HA -0.270 4.374 4.640 0.008 0.000 0.150 328 D C 0.341 176.661 176.300 0.034 0.000 0.953 328 D CA 0.691 54.711 54.000 0.033 0.000 1.089 328 D CB -0.396 40.425 40.800 0.036 0.000 0.535 328 D HN 0.471 nan 8.370 nan 0.000 0.563 329 K N 0.529 120.950 120.400 0.036 0.000 2.564 329 K HA 0.234 4.559 4.320 0.008 0.000 0.201 329 K C -0.232 176.392 176.600 0.040 0.000 1.086 329 K CA -0.120 56.188 56.287 0.035 0.000 1.062 329 K CB 1.100 33.616 32.500 0.027 0.000 0.849 329 K HN 0.101 nan 8.250 nan 0.000 0.529 330 K N 2.454 122.884 120.400 0.050 0.000 2.185 330 K HA 0.166 4.490 4.320 0.008 0.000 0.269 330 K C -0.495 176.154 176.600 0.082 0.000 0.987 330 K CA -0.564 55.759 56.287 0.059 0.000 0.865 330 K CB 1.288 33.828 32.500 0.066 0.000 1.090 330 K HN 0.010 nan 8.250 nan 0.000 0.450 331 K N 4.068 124.516 120.400 0.079 0.000 2.227 331 K HA 0.386 4.711 4.320 0.008 0.000 0.280 331 K C -0.261 176.462 176.600 0.205 0.000 1.041 331 K CA -0.574 55.787 56.287 0.124 0.000 0.905 331 K CB 0.456 33.002 32.500 0.077 0.000 1.068 331 K HN 0.575 nan 8.250 nan 0.000 0.470 332 I N -1.331 119.399 120.570 0.266 0.000 3.067 332 I HA 0.393 4.568 4.170 0.008 0.000 0.312 332 I C -0.695 175.627 176.117 0.342 0.000 1.073 332 I CA -1.141 60.349 61.300 0.317 0.000 1.016 332 I CB 2.310 40.443 38.000 0.221 0.000 1.227 332 I HN 0.469 nan 8.210 nan 0.000 0.456 333 S N 2.213 118.065 115.700 0.253 0.000 2.488 333 S HA 0.111 4.586 4.470 0.008 0.000 0.278 333 S C 0.212 174.856 174.600 0.074 0.000 1.259 333 S CA -0.341 57.855 58.200 -0.006 0.000 1.061 333 S CB 0.485 63.628 63.200 -0.096 0.000 0.910 333 S HN 0.710 nan 8.310 nan 0.000 0.491 334 S N 2.196 117.888 115.700 -0.012 0.000 2.596 334 S HA -0.069 4.406 4.470 0.008 0.000 0.298 334 S C 0.203 174.683 174.600 -0.200 0.000 1.255 334 S CA -0.035 58.158 58.200 -0.012 0.000 1.083 334 S CB -0.055 63.139 63.200 -0.010 0.000 0.837 334 S HN 0.709 nan 8.310 nan 0.000 0.499 335 H N 3.573 122.463 119.070 -0.301 0.000 2.524 335 H HA 0.256 4.817 4.556 0.008 0.000 0.299 335 H C -0.905 173.780 175.328 -1.073 0.000 1.074 335 H CA -0.243 55.336 56.048 -0.781 0.000 1.115 335 H CB 0.085 29.566 29.762 -0.469 0.000 1.522 335 H HN 0.638 nan 8.280 nan 0.000 0.543 336 W N 1.845 122.697 121.300 -0.745 0.000 2.283 336 W HA 0.249 4.913 4.660 0.007 0.000 0.317 336 W C -1.430 174.864 176.519 -0.375 0.000 1.042 336 W CA -1.750 55.302 57.345 -0.488 0.000 1.348 336 W CB 0.202 29.520 29.460 -0.236 0.000 1.216 336 W HN 0.167 nan 8.180 nan 0.000 0.404 337 W N 6.996 128.394 121.300 0.163 0.000 2.288 337 W HA 0.434 5.098 4.660 0.008 0.000 0.325 337 W C 0.152 176.576 176.519 -0.158 0.000 1.019 337 W CA -0.493 56.826 57.345 -0.044 0.000 1.403 337 W CB 0.823 30.253 29.460 -0.051 0.000 1.226 337 W HN 0.220 nan 8.180 nan 0.000 0.391 338 T N 0.688 115.218 114.554 -0.040 0.000 2.648 338 T HA 0.221 4.576 4.350 0.008 0.000 0.304 338 T C -0.564 174.102 174.700 -0.057 0.000 1.312 338 T CA -0.408 61.605 62.100 -0.146 0.000 1.023 338 T CB 1.327 69.917 68.868 -0.464 0.000 1.612 338 T HN 0.109 nan 8.240 nan 0.000 0.487 339 S N 1.332 116.974 115.700 -0.097 0.000 2.516 339 S HA 0.302 4.777 4.470 0.008 0.000 0.282 339 S C -1.712 172.770 174.600 -0.197 0.000 1.286 339 S CA -0.828 57.327 58.200 -0.075 0.000 1.066 339 S CB 0.680 63.838 63.200 -0.070 0.000 0.884 339 S HN 0.478 nan 8.310 nan 0.000 0.491 340 P HA -0.025 nan 4.420 nan 0.000 0.225 340 P C 1.213 178.389 177.300 -0.207 0.000 1.148 340 P CA 0.856 63.799 63.100 -0.262 0.000 0.779 340 P CB 0.075 31.588 31.700 -0.313 0.000 0.780 341 M N -1.170 118.322 119.600 -0.180 0.000 2.630 341 M HA -0.039 4.446 4.480 0.008 0.000 0.254 341 M C 1.474 177.709 176.300 -0.109 0.000 1.092 341 M CA 1.181 56.397 55.300 -0.141 0.000 1.087 341 M CB -0.780 31.745 32.600 -0.124 0.000 1.453 341 M HN 0.062 nan 8.290 nan 0.000 0.509 342 K N 0.119 120.439 120.400 -0.133 0.000 2.217 342 K HA -0.074 4.250 4.320 0.008 0.000 0.202 342 K C 0.486 177.040 176.600 -0.075 0.000 1.051 342 K CA 0.443 56.667 56.287 -0.105 0.000 0.952 342 K CB 0.012 32.414 32.500 -0.164 0.000 0.736 342 K HN 0.154 nan 8.250 nan 0.000 0.453 343 D N 1.516 121.856 120.400 -0.100 0.000 2.344 343 D HA 0.022 4.667 4.640 0.008 0.000 0.253 343 D C -1.633 174.647 176.300 -0.033 0.000 1.255 343 D CA -2.279 51.690 54.000 -0.052 0.000 0.894 343 D CB 1.270 42.032 40.800 -0.064 0.000 1.067 343 D HN -0.044 nan 8.370 nan 0.000 0.492 344 P HA -0.123 nan 4.420 nan 0.000 0.221 344 P C 0.548 177.848 177.300 0.000 0.000 1.145 344 P CA 0.826 63.923 63.100 -0.006 0.000 0.795 344 P CB 0.517 32.220 31.700 0.006 0.000 0.775 345 E N -0.736 119.467 120.200 0.006 0.000 2.489 345 E HA 0.112 4.467 4.350 0.008 0.000 0.193 345 E C 0.776 177.382 176.600 0.011 0.000 1.057 345 E CA -0.140 56.268 56.400 0.014 0.000 0.866 345 E CB -0.324 29.389 29.700 0.022 0.000 0.916 345 E HN 0.160 nan 8.360 nan 0.000 0.500 346 M N 0.649 120.244 119.600 -0.007 0.000 2.140 346 M HA -0.276 4.209 4.480 0.008 0.000 0.191 346 M C 0.820 177.123 176.300 0.006 0.000 0.454 346 M CA 0.550 55.840 55.300 -0.016 0.000 0.403 346 M CB -1.505 31.088 32.600 -0.011 0.000 1.031 346 M HN 0.036 nan 8.290 nan 0.000 0.937 347 R N 0.546 121.048 120.500 0.005 0.000 2.115 347 R HA 0.050 4.394 4.340 0.008 0.000 0.230 347 R C 2.267 178.582 176.300 0.024 0.000 1.111 347 R CA 1.905 58.019 56.100 0.023 0.000 0.976 347 R CB -0.081 30.236 30.300 0.029 0.000 0.870 347 R HN 0.677 nan 8.270 nan 0.000 0.445 348 A N -0.156 122.661 122.820 -0.004 0.000 1.902 348 A HA -0.195 4.129 4.320 0.008 0.000 0.217 348 A C 2.280 179.876 177.584 0.021 0.000 1.181 348 A CA 1.675 53.705 52.037 -0.012 0.000 0.623 348 A CB -0.921 18.036 19.000 -0.072 0.000 0.818 348 A HN 0.502 nan 8.150 nan 0.000 0.443 349 C N -0.750 118.574 119.300 0.040 0.000 2.440 349 C HA -0.032 4.432 4.460 0.008 0.000 0.278 349 C C 2.580 177.671 174.990 0.168 0.000 1.295 349 C CA 0.899 59.998 59.018 0.134 0.000 1.738 349 C CB -1.331 26.489 27.740 0.135 0.000 1.987 349 C HN 0.569 nan 8.230 nan 0.000 0.492 350 R N 0.765 121.335 120.500 0.116 0.000 2.313 350 R HA -0.021 4.324 4.340 0.008 0.000 0.199 350 R C 2.041 178.384 176.300 0.073 0.000 0.958 350 R CA 0.281 56.449 56.100 0.113 0.000 1.047 350 R CB -0.217 30.137 30.300 0.090 0.000 0.955 350 R HN 0.590 nan 8.270 nan 0.000 0.481 351 Q N 0.118 119.953 119.800 0.058 0.000 2.135 351 Q HA -0.159 4.186 4.340 0.008 0.000 0.204 351 Q C 1.934 177.946 176.000 0.020 0.000 0.981 351 Q CA 1.442 57.273 55.803 0.048 0.000 0.856 351 Q CB -0.131 28.644 28.738 0.061 0.000 0.902 351 Q HN 0.400 nan 8.270 nan 0.000 0.425 352 C N -0.973 118.314 119.300 -0.021 0.000 2.543 352 C HA 0.075 4.540 4.460 0.008 0.000 0.289 352 C C 1.565 176.480 174.990 -0.126 0.000 1.368 352 C CA -0.331 58.617 59.018 -0.116 0.000 1.778 352 C CB -0.746 26.852 27.740 -0.237 0.000 2.155 352 C HN 0.457 nan 8.230 nan 0.000 0.529 353 H N 2.307 121.424 119.070 0.079 0.000 2.989 353 H HA 0.083 4.644 4.556 0.008 0.000 0.284 353 H C 1.645 177.005 175.328 0.054 0.000 1.440 353 H CA 0.573 56.666 56.048 0.076 0.000 1.209 353 H CB -0.335 29.493 29.762 0.109 0.000 1.453 353 H HN 0.587 nan 8.280 nan 0.000 0.550 354 S N -0.128 115.638 115.700 0.110 0.000 2.500 354 S HA -0.147 4.327 4.470 0.008 0.000 0.239 354 S C 1.353 175.990 174.600 0.061 0.000 0.989 354 S CA 0.945 59.190 58.200 0.075 0.000 0.951 354 S CB 0.050 63.279 63.200 0.047 0.000 0.759 354 S HN 0.516 nan 8.310 nan 0.000 0.523 355 D N 0.033 120.472 120.400 0.065 0.000 2.349 355 D HA 0.092 4.737 4.640 0.008 0.000 0.214 355 D C 0.194 176.491 176.300 -0.004 0.000 1.063 355 D CA 0.049 54.063 54.000 0.023 0.000 0.847 355 D CB 0.019 40.825 40.800 0.011 0.000 0.933 355 D HN 0.131 nan 8.370 nan 0.000 0.513 356 K N 1.122 121.544 120.400 0.038 0.000 2.123 356 K HA 0.317 4.642 4.320 0.008 0.000 0.259 356 K C 0.409 177.048 176.600 0.065 0.000 0.960 356 K CA -0.446 55.852 56.287 0.020 0.000 0.872 356 K CB 1.636 34.201 32.500 0.108 0.000 1.079 356 K HN 0.154 nan 8.250 nan 0.000 0.440 357 T N -1.145 113.452 114.554 0.072 0.000 2.899 357 T HA 0.196 4.551 4.350 0.008 0.000 0.295 357 T C -1.773 172.988 174.700 0.102 0.000 1.033 357 T CA -1.486 60.662 62.100 0.080 0.000 1.084 357 T CB 0.893 69.806 68.868 0.076 0.000 0.979 357 T HN 0.144 nan 8.240 nan 0.000 0.532 358 P HA -0.076 nan 4.420 nan 0.000 0.216 358 P C 0.963 178.282 177.300 0.033 0.000 1.150 358 P CA 0.988 64.112 63.100 0.041 0.000 0.843 358 P CB 0.034 31.749 31.700 0.024 0.000 0.787 359 D N -2.177 118.251 120.400 0.046 0.000 2.117 359 D HA -0.173 4.472 4.640 0.008 0.000 0.198 359 D C 1.849 178.169 176.300 0.034 0.000 0.982 359 D CA 1.003 55.023 54.000 0.033 0.000 0.828 359 D CB -1.010 39.815 40.800 0.041 0.000 0.967 359 D HN 0.186 nan 8.370 nan 0.000 0.464 360 Y N 1.211 121.501 120.300 -0.018 0.000 2.165 360 Y HA -0.182 4.373 4.550 0.009 0.000 0.286 360 Y C 2.056 177.931 175.900 -0.041 0.000 1.155 360 Y CA 1.385 59.469 58.100 -0.026 0.000 1.164 360 Y CB -0.334 38.109 38.460 -0.029 0.000 0.978 360 Y HN -0.069 nan 8.280 nan 0.000 0.513 361 L N 0.080 121.291 121.223 -0.019 0.000 2.046 361 L HA -0.245 4.100 4.340 0.008 0.000 0.208 361 L C 2.441 179.205 176.870 -0.177 0.000 1.077 361 L CA 1.772 56.545 54.840 -0.111 0.000 0.747 361 L CB -0.503 41.544 42.059 -0.021 0.000 0.896 361 L HN 0.131 nan 8.230 nan 0.000 0.432 362 K N -0.170 120.153 120.400 -0.129 0.000 2.057 362 K HA -0.159 4.166 4.320 0.008 0.000 0.207 362 K C 2.362 178.891 176.600 -0.118 0.000 1.049 362 K CA 1.697 57.911 56.287 -0.122 0.000 0.931 362 K CB -0.236 32.219 32.500 -0.075 0.000 0.714 362 K HN 0.379 nan 8.250 nan 0.000 0.440 363 S N 0.807 116.421 115.700 -0.143 0.000 2.399 363 S HA -0.086 4.389 4.470 0.008 0.000 0.231 363 S C 1.912 176.444 174.600 -0.114 0.000 1.022 363 S CA 0.636 58.767 58.200 -0.115 0.000 0.983 363 S CB -0.098 63.018 63.200 -0.139 0.000 0.803 363 S HN 0.138 nan 8.310 nan 0.000 0.480 364 R N 1.080 121.427 120.500 -0.256 0.000 2.090 364 R HA 0.214 4.558 4.340 0.008 0.000 0.228 364 R C 2.410 178.733 176.300 0.038 0.000 1.110 364 R CA 0.972 56.975 56.100 -0.161 0.000 0.973 364 R CB -1.688 28.441 30.300 -0.286 0.000 0.869 364 R HN 0.458 nan 8.270 nan 0.000 0.440 365 V N 1.772 121.655 119.914 -0.050 0.000 2.343 365 V HA -0.200 3.925 4.120 0.008 0.000 0.247 365 V C 2.419 178.536 176.094 0.038 0.000 1.051 365 V CA 1.568 63.821 62.300 -0.079 0.000 1.036 365 V CB -0.483 31.113 31.823 -0.379 0.000 0.654 365 V HN 0.188 nan 8.190 nan 0.000 0.451 366 L N -1.587 119.659 121.223 0.037 0.000 2.217 366 L HA -0.112 4.233 4.340 0.008 0.000 0.211 366 L C 2.314 179.247 176.870 0.105 0.000 1.107 366 L CA 1.266 56.156 54.840 0.082 0.000 0.783 366 L CB -0.563 41.541 42.059 0.074 0.000 0.919 366 L HN 0.310 nan 8.230 nan 0.000 0.442 367 F N 1.045 120.989 119.950 -0.010 0.000 2.126 367 F HA -0.273 4.259 4.527 0.009 0.000 0.299 367 F C 2.453 178.262 175.800 0.014 0.000 1.096 367 F CA 2.100 60.099 58.000 -0.002 0.000 1.255 367 F CB -0.069 38.919 39.000 -0.019 0.000 0.997 367 F HN -0.048 nan 8.300 nan 0.000 0.479 368 T N -0.432 114.239 114.554 0.195 0.000 2.809 368 T HA -0.155 4.200 4.350 0.008 0.000 0.260 368 T C 1.846 176.541 174.700 -0.009 0.000 1.039 368 T CA 1.309 63.472 62.100 0.106 0.000 1.141 368 T CB -0.267 68.719 68.868 0.198 0.000 0.869 368 T HN 0.315 nan 8.240 nan 0.000 0.437 369 Q N 0.702 120.483 119.800 -0.032 0.000 2.096 369 Q HA -0.118 4.227 4.340 0.008 0.000 0.204 369 Q C 2.391 178.158 176.000 -0.389 0.000 0.982 369 Q CA 1.247 56.911 55.803 -0.231 0.000 0.850 369 Q CB -0.137 28.443 28.738 -0.263 0.000 0.901 369 Q HN 0.403 nan 8.270 nan 0.000 0.422 370 K N 0.929 121.215 120.400 -0.190 0.000 2.057 370 K HA -0.137 4.188 4.320 0.008 0.000 0.206 370 K C 2.023 178.583 176.600 -0.065 0.000 1.050 370 K CA 0.949 57.193 56.287 -0.071 0.000 0.935 370 K CB 0.094 32.613 32.500 0.033 0.000 0.715 370 K HN 0.035 nan 8.250 nan 0.000 0.439 371 R N -0.191 120.239 120.500 -0.116 0.000 2.081 371 R HA -0.066 4.279 4.340 0.008 0.000 0.235 371 R C 2.289 178.550 176.300 -0.065 0.000 1.131 371 R CA 1.994 58.031 56.100 -0.104 0.000 0.960 371 R CB -0.284 29.923 30.300 -0.154 0.000 0.856 371 R HN 0.235 nan 8.270 nan 0.000 0.436 372 T N 0.387 114.902 114.554 -0.065 0.000 2.812 372 T HA -0.108 4.246 4.350 0.008 0.000 0.264 372 T C 1.351 176.034 174.700 -0.028 0.000 1.042 372 T CA 1.032 63.111 62.100 -0.034 0.000 1.140 372 T CB -0.264 68.593 68.868 -0.019 0.000 0.870 372 T HN 0.123 nan 8.240 nan 0.000 0.445 373 F N 2.347 122.172 119.950 -0.207 0.000 2.113 373 F HA -0.099 4.431 4.527 0.006 0.000 0.297 373 F C 1.964 177.735 175.800 -0.049 0.000 1.103 373 F CA 1.221 59.127 58.000 -0.158 0.000 1.248 373 F CB -0.268 38.547 39.000 -0.309 0.000 0.999 373 F HN 0.041 nan 8.300 nan 0.000 0.475 374 D N 0.349 120.769 120.400 0.033 0.000 2.123 374 D HA -0.215 4.430 4.640 0.008 0.000 0.196 374 D C 2.471 178.715 176.300 -0.093 0.000 0.992 374 D CA 1.283 55.274 54.000 -0.015 0.000 0.833 374 D CB -0.686 40.129 40.800 0.025 0.000 0.954 374 D HN 0.318 nan 8.370 nan 0.000 0.455 375 L N 0.231 121.404 121.223 -0.083 0.000 2.141 375 L HA -0.140 4.205 4.340 0.008 0.000 0.209 375 L C 2.265 179.072 176.870 -0.105 0.000 1.094 375 L CA 0.475 55.270 54.840 -0.075 0.000 0.763 375 L CB -0.061 41.971 42.059 -0.045 0.000 0.908 375 L HN 0.055 nan 8.230 nan 0.000 0.437 376 L N -0.165 120.961 121.223 -0.162 0.000 2.017 376 L HA -0.242 4.103 4.340 0.008 0.000 0.208 376 L C 2.247 178.941 176.870 -0.294 0.000 1.073 376 L CA 1.832 56.551 54.840 -0.202 0.000 0.745 376 L CB -0.428 41.468 42.059 -0.272 0.000 0.894 376 L HN 0.155 nan 8.230 nan 0.000 0.432 377 L N -0.841 120.169 121.223 -0.356 0.000 2.083 377 L HA -0.160 4.185 4.340 0.008 0.000 0.209 377 L C 2.633 179.396 176.870 -0.179 0.000 1.083 377 L CA 1.061 55.728 54.840 -0.289 0.000 0.752 377 L CB -0.953 40.956 42.059 -0.250 0.000 0.899 377 L HN 0.394 nan 8.230 nan 0.000 0.433 378 A N 0.131 122.866 122.820 -0.141 0.000 1.898 378 A HA -0.096 4.228 4.320 0.008 0.000 0.216 378 A C 2.568 180.086 177.584 -0.110 0.000 1.181 378 A CA 1.481 53.460 52.037 -0.097 0.000 0.620 378 A CB -0.622 18.336 19.000 -0.070 0.000 0.819 378 A HN 0.367 nan 8.150 nan 0.000 0.442 379 A N -0.486 122.263 122.820 -0.118 0.000 1.908 379 A HA -0.254 4.071 4.320 0.008 0.000 0.218 379 A C 2.091 179.526 177.584 -0.247 0.000 1.181 379 A CA 1.798 53.778 52.037 -0.094 0.000 0.627 379 A CB -0.625 18.382 19.000 0.012 0.000 0.818 379 A HN 0.655 nan 8.150 nan 0.000 0.445 380 Q N -0.695 118.824 119.800 -0.470 0.000 2.224 380 Q HA -0.158 4.187 4.340 0.008 0.000 0.203 380 Q C 1.894 177.684 176.000 -0.350 0.000 0.970 380 Q CA 1.431 56.822 55.803 -0.687 0.000 0.865 380 Q CB -0.094 28.193 28.738 -0.751 0.000 0.922 380 Q HN 0.775 nan 8.270 nan 0.000 0.445 381 E N -0.110 119.973 120.200 -0.195 0.000 2.051 381 E HA -0.117 4.238 4.350 0.008 0.000 0.189 381 E C 2.076 178.588 176.600 -0.146 0.000 0.979 381 E CA 0.961 57.276 56.400 -0.141 0.000 0.803 381 E CB -0.016 29.672 29.700 -0.019 0.000 0.761 381 E HN 0.129 nan 8.360 nan 0.000 0.451 382 V N 0.720 120.576 119.914 -0.096 0.000 2.626 382 V HA -0.219 3.906 4.120 0.008 0.000 0.252 382 V C 2.279 178.349 176.094 -0.040 0.000 1.067 382 V CA 2.101 64.366 62.300 -0.059 0.000 1.081 382 V CB 0.032 31.831 31.823 -0.040 0.000 0.686 382 V HN 0.181 nan 8.190 nan 0.000 0.468 383 S N -0.899 114.782 115.700 -0.031 0.000 2.355 383 S HA -0.144 4.330 4.470 0.008 0.000 0.222 383 S C 1.939 176.585 174.600 0.077 0.000 1.031 383 S CA 1.814 60.053 58.200 0.065 0.000 0.993 383 S CB -0.179 63.180 63.200 0.265 0.000 0.859 383 S HN 0.473 nan 8.310 nan 0.000 0.453 384 V N 2.157 122.042 119.914 -0.048 0.000 2.324 384 V HA -0.218 3.907 4.120 0.008 0.000 0.250 384 V C 2.534 178.663 176.094 0.058 0.000 1.060 384 V CA 2.357 64.614 62.300 -0.071 0.000 1.042 384 V CB -0.644 30.740 31.823 -0.733 0.000 0.650 384 V HN 0.529 nan 8.190 nan 0.000 0.450 385 K N -0.140 120.239 120.400 -0.035 0.000 2.097 385 K HA -0.145 4.179 4.320 0.008 0.000 0.206 385 K C 2.172 178.791 176.600 0.031 0.000 1.049 385 K CA 1.403 57.695 56.287 0.009 0.000 0.933 385 K CB -0.296 32.189 32.500 -0.024 0.000 0.717 385 K HN 0.441 nan 8.250 nan 0.000 0.442 386 A N 0.995 123.809 122.820 -0.009 0.000 1.902 386 A HA -0.191 4.133 4.320 0.008 0.000 0.217 386 A C 1.906 179.440 177.584 -0.085 0.000 1.181 386 A CA 1.458 53.455 52.037 -0.067 0.000 0.623 386 A CB -0.868 18.059 19.000 -0.121 0.000 0.818 386 A HN 0.392 nan 8.150 nan 0.000 0.443 387 H N -0.805 118.239 119.070 -0.043 0.000 2.319 387 H HA -0.150 4.413 4.556 0.012 0.000 0.299 387 H C 2.178 177.473 175.328 -0.055 0.000 1.092 387 H CA 2.080 58.047 56.048 -0.135 0.000 1.302 387 H CB -0.168 29.482 29.762 -0.186 0.000 1.373 387 H HN 0.656 nan 8.280 nan 0.000 0.497 388 E N 0.809 121.186 120.200 0.296 0.000 2.106 388 E HA -0.061 4.294 4.350 0.008 0.000 0.192 388 E C 2.318 179.000 176.600 0.138 0.000 0.984 388 E CA 1.173 57.762 56.400 0.315 0.000 0.806 388 E CB -0.199 29.719 29.700 0.363 0.000 0.750 388 E HN 0.368 nan 8.360 nan 0.000 0.458 389 A N -0.055 122.808 122.820 0.071 0.000 1.930 389 A HA -0.094 4.231 4.320 0.008 0.000 0.217 389 A C 2.417 179.994 177.584 -0.013 0.000 1.175 389 A CA 1.529 53.578 52.037 0.019 0.000 0.627 389 A CB -0.530 18.464 19.000 -0.009 0.000 0.815 389 A HN 0.204 nan 8.150 nan 0.000 0.443 390 V N -0.121 119.771 119.914 -0.037 0.000 2.591 390 V HA -0.170 3.955 4.120 0.008 0.000 0.249 390 V C 2.552 178.620 176.094 -0.044 0.000 1.053 390 V CA 1.880 64.142 62.300 -0.064 0.000 1.068 390 V CB -0.796 30.963 31.823 -0.107 0.000 0.689 390 V HN 0.667 nan 8.190 nan 0.000 0.462 391 R N 0.249 120.719 120.500 -0.049 0.000 2.080 391 R HA -0.167 4.177 4.340 0.008 0.000 0.236 391 R C 2.274 178.603 176.300 0.048 0.000 1.137 391 R CA 1.846 57.913 56.100 -0.055 0.000 0.943 391 R CB -0.336 29.899 30.300 -0.109 0.000 0.846 391 R HN 0.439 nan 8.270 nan 0.000 0.431 392 L N 0.231 121.502 121.223 0.080 0.000 2.083 392 L HA -0.100 4.245 4.340 0.008 0.000 0.209 392 L C 2.755 179.706 176.870 0.135 0.000 1.083 392 L CA 1.252 56.164 54.840 0.122 0.000 0.752 392 L CB -0.513 41.608 42.059 0.103 0.000 0.899 392 L HN 0.336 nan 8.230 nan 0.000 0.433 393 A N 0.156 123.018 122.820 0.070 0.000 1.930 393 A HA -0.242 4.083 4.320 0.008 0.000 0.217 393 A C 2.070 179.806 177.584 0.254 0.000 1.175 393 A CA 2.012 54.109 52.037 0.101 0.000 0.627 393 A CB -0.675 18.327 19.000 0.003 0.000 0.815 393 A HN 0.459 nan 8.150 nan 0.000 0.443 394 N N 0.302 119.101 118.700 0.166 0.000 2.084 394 N HA -0.149 4.596 4.740 0.008 0.000 0.190 394 N C 1.229 176.857 175.510 0.198 0.000 1.030 394 N CA 1.839 54.998 53.050 0.181 0.000 0.849 394 N CB -0.231 38.300 38.487 0.072 0.000 1.012 394 N HN 0.635 nan 8.380 nan 0.000 0.423 395 E N -1.465 118.842 120.200 0.178 0.000 2.444 395 E HA -0.030 4.325 4.350 0.008 0.000 0.191 395 E C -0.673 176.021 176.600 0.155 0.000 1.041 395 E CA -0.382 56.108 56.400 0.151 0.000 0.883 395 E CB 0.068 29.859 29.700 0.152 0.000 1.024 395 E HN 0.378 nan 8.360 nan 0.000 0.470 396 Y N 1.414 121.741 120.300 0.044 0.000 2.425 396 Y HA -0.012 4.542 4.550 0.006 0.000 0.331 396 Y C 1.148 177.024 175.900 -0.040 0.000 1.157 396 Y CA 0.452 58.558 58.100 0.010 0.000 1.372 396 Y CB 0.950 39.423 38.460 0.023 0.000 1.253 396 Y HN -0.163 nan 8.280 nan 0.000 0.536 397 Q N 2.981 122.360 119.800 -0.703 0.000 2.280 397 Q HA 0.304 4.649 4.340 0.008 0.000 0.228 397 Q C 0.618 176.260 176.000 -0.596 0.000 0.857 397 Q CA 0.371 55.885 55.803 -0.482 0.000 0.939 397 Q CB 0.647 29.217 28.738 -0.280 0.000 1.114 397 Q HN 0.924 nan 8.270 nan 0.000 0.514 398 G N -0.287 107.822 108.800 -1.151 0.000 2.535 398 G HA2 0.514 4.478 3.960 0.008 0.000 0.282 398 G HA3 0.514 4.478 3.960 0.008 0.000 0.282 398 G C -0.687 174.094 174.900 -0.198 0.000 1.350 398 G CA -0.237 44.510 45.100 -0.589 0.000 1.039 398 G HN 0.302 nan 8.290 nan 0.000 0.509 399 A N -0.187 122.638 122.820 0.008 0.000 2.522 399 A HA 0.397 4.722 4.320 0.008 0.000 0.256 399 A C 0.558 178.230 177.584 0.146 0.000 1.086 399 A CA 0.290 52.359 52.037 0.053 0.000 0.763 399 A CB -0.081 18.948 19.000 0.049 0.000 1.024 399 A HN 0.538 nan 8.150 nan 0.000 0.502 400 K N 1.815 122.248 120.400 0.056 0.000 2.095 400 K HA 0.586 4.911 4.320 0.008 0.000 0.252 400 K C 0.476 177.113 176.600 0.062 0.000 0.977 400 K CA -0.276 56.040 56.287 0.049 0.000 0.900 400 K CB 1.510 33.906 32.500 -0.173 0.000 1.060 400 K HN 0.814 nan 8.250 nan 0.000 0.449 401 A N 1.050 123.924 122.820 0.090 0.000 2.448 401 A HA 0.230 4.555 4.320 0.008 0.000 0.239 401 A C 1.209 178.846 177.584 0.089 0.000 1.080 401 A CA 0.637 52.716 52.037 0.070 0.000 0.779 401 A CB 0.062 19.087 19.000 0.043 0.000 1.026 401 A HN 0.899 nan 8.150 nan 0.000 0.499 402 A N 1.361 124.217 122.820 0.059 0.000 1.972 402 A HA 0.148 4.473 4.320 0.008 0.000 0.219 402 A C 1.808 179.431 177.584 0.065 0.000 1.169 402 A CA 1.828 53.897 52.037 0.053 0.000 0.635 402 A CB -0.787 18.234 19.000 0.034 0.000 0.810 402 A HN 1.567 nan 8.150 nan 0.000 0.446 403 G N -2.340 106.493 108.800 0.056 0.000 3.440 403 G HA2 0.205 4.170 3.960 0.008 0.000 0.263 403 G HA3 0.205 4.170 3.960 0.008 0.000 0.263 403 G C 0.798 175.726 174.900 0.047 0.000 1.236 403 G CA 0.320 45.442 45.100 0.037 0.000 0.927 403 G HN 0.496 nan 8.290 nan 0.000 0.530 404 Y N 1.280 121.567 120.300 -0.021 0.000 2.069 404 Y HA -0.303 4.251 4.550 0.007 0.000 0.278 404 Y C 2.200 178.088 175.900 -0.021 0.000 1.175 404 Y CA 2.369 60.456 58.100 -0.022 0.000 1.134 404 Y CB 0.138 38.597 38.460 -0.002 0.000 0.965 404 Y HN 0.293 nan 8.280 nan 0.000 0.498 405 D N -0.141 120.254 120.400 -0.007 0.000 2.117 405 D HA -0.176 4.469 4.640 0.008 0.000 0.197 405 D C 1.732 177.949 176.300 -0.138 0.000 0.987 405 D CA 1.727 55.671 54.000 -0.093 0.000 0.829 405 D CB -0.373 40.451 40.800 0.040 0.000 0.961 405 D HN 0.465 nan 8.370 nan 0.000 0.460 406 D N 0.428 120.772 120.400 -0.094 0.000 2.097 406 D HA -0.062 4.583 4.640 0.008 0.000 0.195 406 D C 2.368 178.587 176.300 -0.135 0.000 0.989 406 D CA 0.327 54.267 54.000 -0.101 0.000 0.827 406 D CB -0.336 40.422 40.800 -0.070 0.000 0.966 406 D HN 0.175 nan 8.370 nan 0.000 0.456 407 L N -0.068 121.065 121.223 -0.151 0.000 2.127 407 L HA -0.165 4.180 4.340 0.008 0.000 0.211 407 L C 2.369 179.115 176.870 -0.207 0.000 1.089 407 L CA 0.685 55.427 54.840 -0.164 0.000 0.757 407 L CB -0.263 41.703 42.059 -0.156 0.000 0.899 407 L HN 0.088 nan 8.230 nan 0.000 0.434 408 M N -0.800 118.621 119.600 -0.298 0.000 2.200 408 M HA -0.120 4.365 4.480 0.008 0.000 0.265 408 M C 2.354 178.573 176.300 -0.134 0.000 1.066 408 M CA 1.662 56.789 55.300 -0.288 0.000 1.127 408 M CB -0.676 31.653 32.600 -0.452 0.000 1.379 408 M HN 0.200 nan 8.290 nan 0.000 0.420 409 I N -0.037 120.469 120.570 -0.106 0.000 2.179 409 I HA -0.343 3.832 4.170 0.008 0.000 0.242 409 I C 2.496 178.559 176.117 -0.090 0.000 1.088 409 I CA 1.313 62.586 61.300 -0.046 0.000 1.357 409 I CB -0.373 37.542 38.000 -0.141 0.000 1.051 409 I HN 0.383 nan 8.210 nan 0.000 0.409 410 Q N 0.435 120.157 119.800 -0.130 0.000 2.061 410 Q HA -0.223 4.121 4.340 0.008 0.000 0.204 410 Q C 2.457 178.403 176.000 -0.091 0.000 0.984 410 Q CA 1.903 57.631 55.803 -0.125 0.000 0.846 410 Q CB -0.303 28.366 28.738 -0.115 0.000 0.902 410 Q HN 0.598 nan 8.270 nan 0.000 0.421 411 A N 1.047 123.813 122.820 -0.091 0.000 1.902 411 A HA -0.206 4.118 4.320 0.008 0.000 0.217 411 A C 1.982 179.526 177.584 -0.067 0.000 1.181 411 A CA 1.421 53.405 52.037 -0.088 0.000 0.623 411 A CB -0.385 18.547 19.000 -0.114 0.000 0.818 411 A HN 0.213 nan 8.150 nan 0.000 0.443 412 R N -0.926 119.568 120.500 -0.010 0.000 2.092 412 R HA -0.123 4.222 4.340 0.008 0.000 0.231 412 R C 2.224 178.595 176.300 0.118 0.000 1.119 412 R CA 1.393 57.514 56.100 0.034 0.000 0.970 412 R CB -0.214 30.146 30.300 0.099 0.000 0.864 412 R HN 0.621 nan 8.270 nan 0.000 0.440 413 E N 0.496 120.815 120.200 0.199 0.000 2.118 413 E HA -0.171 4.184 4.350 0.008 0.000 0.195 413 E C 1.722 178.297 176.600 -0.041 0.000 0.992 413 E CA 1.377 57.858 56.400 0.135 0.000 0.804 413 E CB 0.072 29.738 29.700 -0.057 0.000 0.741 413 E HN 0.092 nan 8.360 nan 0.000 0.458 414 M N -0.404 119.141 119.600 -0.092 0.000 2.236 414 M HA -0.053 4.432 4.480 0.008 0.000 0.266 414 M C 2.202 178.433 176.300 -0.116 0.000 1.070 414 M CA 0.702 55.920 55.300 -0.136 0.000 1.137 414 M CB -0.618 31.937 32.600 -0.076 0.000 1.378 414 M HN 0.092 nan 8.290 nan 0.000 0.426 415 V N 0.522 120.356 119.914 -0.133 0.000 2.255 415 V HA -0.309 3.816 4.120 0.008 0.000 0.247 415 V C 2.612 178.598 176.094 -0.179 0.000 1.051 415 V CA 2.209 64.379 62.300 -0.216 0.000 1.018 415 V CB -0.893 30.720 31.823 -0.350 0.000 0.641 415 V HN 0.476 nan 8.190 nan 0.000 0.445 416 R N 0.351 120.771 120.500 -0.134 0.000 2.080 416 R HA -0.258 4.087 4.340 0.008 0.000 0.236 416 R C 2.437 178.740 176.300 0.005 0.000 1.137 416 R CA 2.430 58.490 56.100 -0.068 0.000 0.943 416 R CB -0.355 29.943 30.300 -0.002 0.000 0.846 416 R HN 0.475 nan 8.270 nan 0.000 0.431 417 K N -0.719 119.602 120.400 -0.132 0.000 2.057 417 K HA -0.088 4.237 4.320 0.008 0.000 0.207 417 K C 2.029 178.518 176.600 -0.185 0.000 1.049 417 K CA 1.581 57.587 56.287 -0.467 0.000 0.931 417 K CB -0.369 31.460 32.500 -1.118 0.000 0.714 417 K HN 0.401 nan 8.250 nan 0.000 0.440 418 G N 0.643 109.415 108.800 -0.047 0.000 2.418 418 G HA2 -0.320 3.645 3.960 0.008 0.000 0.217 418 G HA3 -0.320 3.645 3.960 0.008 0.000 0.217 418 G C 1.380 176.369 174.900 0.147 0.000 1.158 418 G CA 0.870 46.068 45.100 0.164 0.000 0.771 418 G HN 0.421 nan 8.290 nan 0.000 0.545 419 Q N -0.683 119.120 119.800 0.004 0.000 2.084 419 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 419 Q C 2.143 177.809 176.000 -0.557 0.000 0.978 419 Q CA 1.448 57.013 55.803 -0.397 0.000 0.844 419 Q CB -0.365 28.316 28.738 -0.095 0.000 0.898 419 Q HN 0.484 nan 8.270 nan 0.000 0.426 420 F N -0.376 119.462 119.950 -0.187 0.000 2.126 420 F HA -0.229 4.303 4.527 0.007 0.000 0.299 420 F C 1.329 177.175 175.800 0.076 0.000 1.096 420 F CA 1.214 59.198 58.000 -0.027 0.000 1.255 420 F CB -0.088 39.042 39.000 0.217 0.000 0.997 420 F HN 0.116 nan 8.300 nan 0.000 0.479 421 F N 0.797 120.678 119.950 -0.114 0.000 2.113 421 F HA -0.202 4.330 4.527 0.007 0.000 0.297 421 F C 2.411 178.204 175.800 -0.012 0.000 1.103 421 F CA 1.555 59.507 58.000 -0.080 0.000 1.248 421 F CB -1.435 37.628 39.000 0.105 0.000 0.999 421 F HN 0.303 nan 8.300 nan 0.000 0.475 422 W N -0.007 121.428 121.300 0.224 0.000 2.436 422 W HA -0.129 4.536 4.660 0.009 0.000 0.284 422 W C 1.408 177.998 176.519 0.120 0.000 1.225 422 W CA 1.018 58.446 57.345 0.138 0.000 1.271 422 W CB -0.973 28.548 29.460 0.102 0.000 1.114 422 W HN 0.042 nan 8.180 nan 0.000 0.559 423 D N 0.560 120.777 120.400 -0.306 0.000 2.183 423 D HA -0.209 4.435 4.640 0.008 0.000 0.203 423 D C 1.910 178.162 176.300 -0.080 0.000 0.969 423 D CA 1.032 54.851 54.000 -0.302 0.000 0.842 423 D CB -0.770 39.626 40.800 -0.674 0.000 0.957 423 D HN 0.243 nan 8.370 nan 0.000 0.484 424 Y N 0.109 120.200 120.300 -0.348 0.000 2.224 424 Y HA -0.193 4.362 4.550 0.007 0.000 0.289 424 Y C 2.007 177.855 175.900 -0.087 0.000 1.146 424 Y CA 1.384 59.280 58.100 -0.339 0.000 1.182 424 Y CB 0.077 38.183 38.460 -0.590 0.000 0.983 424 Y HN -0.126 nan 8.280 nan 0.000 0.524 425 V N -1.192 118.852 119.914 0.218 0.000 2.446 425 V HA -0.190 3.935 4.120 0.008 0.000 0.244 425 V C 2.499 178.721 176.094 0.214 0.000 1.039 425 V CA 1.560 63.986 62.300 0.211 0.000 1.045 425 V CB -0.709 31.248 31.823 0.222 0.000 0.681 425 V HN 0.467 nan 8.190 nan 0.000 0.459 426 S N 0.988 116.876 115.700 0.313 0.000 2.365 426 S HA -0.242 4.233 4.470 0.008 0.000 0.225 426 S C 2.059 176.875 174.600 0.360 0.000 1.039 426 S CA 1.974 60.403 58.200 0.382 0.000 1.033 426 S CB -0.399 63.164 63.200 0.606 0.000 0.887 426 S HN 0.604 nan 8.310 nan 0.000 0.447 427 A N 0.748 123.734 122.820 0.275 0.000 2.121 427 A HA 0.104 4.429 4.320 0.008 0.000 0.218 427 A C 1.212 178.916 177.584 0.200 0.000 1.154 427 A CA 0.592 52.761 52.037 0.220 0.000 0.679 427 A CB -0.328 18.678 19.000 0.009 0.000 0.795 427 A HN 0.601 nan 8.150 nan 0.000 0.458 428 E N 0.377 120.660 120.200 0.138 0.000 2.331 428 E HA 0.116 4.471 4.350 0.008 0.000 0.272 428 E C -0.180 176.527 176.600 0.177 0.000 1.036 428 E CA -0.338 56.141 56.400 0.131 0.000 0.864 428 E CB 0.372 30.107 29.700 0.058 0.000 1.035 428 E HN 0.391 nan 8.360 nan 0.000 0.408 429 N N 1.138 119.950 118.700 0.186 0.000 2.353 429 N HA -0.066 4.679 4.740 0.008 0.000 0.185 429 N C 1.119 176.673 175.510 0.074 0.000 1.098 429 N CA 0.380 53.526 53.050 0.159 0.000 0.872 429 N CB 0.368 38.963 38.487 0.179 0.000 0.970 429 N HN 0.359 nan 8.380 nan 0.000 0.467 430 S N -0.300 115.381 115.700 -0.031 0.000 2.575 430 S HA 0.051 4.526 4.470 0.008 0.000 0.215 430 S C 0.969 175.556 174.600 -0.022 0.000 0.966 430 S CA -0.191 57.907 58.200 -0.170 0.000 0.911 430 S CB 0.023 62.765 63.200 -0.764 0.000 0.780 430 S HN -0.021 nan 8.310 nan 0.000 0.514 431 V N 1.113 121.047 119.914 0.035 0.000 5.487 431 V HA -0.185 3.940 4.120 0.008 0.000 0.302 431 V C 1.547 177.654 176.094 0.021 0.000 0.511 431 V CA 0.747 63.066 62.300 0.032 0.000 0.684 431 V CB -2.739 29.047 31.823 -0.062 0.000 0.458 431 V HN 1.208 nan 8.190 nan 0.000 1.195 432 G N -0.936 107.898 108.800 0.056 0.000 2.234 432 G HA2 -0.388 3.577 3.960 0.008 0.000 0.235 432 G HA3 -0.388 3.577 3.960 0.008 0.000 0.235 432 G C 0.362 175.320 174.900 0.095 0.000 0.997 432 G CA 0.499 45.642 45.100 0.071 0.000 0.623 432 G HN 1.264 nan 8.290 nan 0.000 0.514 433 F N 1.541 121.468 119.950 -0.038 0.000 2.134 433 F HA 0.036 4.567 4.527 0.007 0.000 0.299 433 F C 2.367 178.231 175.800 0.106 0.000 1.097 433 F CA 2.530 60.531 58.000 0.002 0.000 1.264 433 F CB -0.380 38.593 39.000 -0.044 0.000 1.001 433 F HN 0.436 nan 8.300 nan 0.000 0.479 434 H N -1.506 117.526 119.070 -0.064 0.000 2.387 434 H HA -0.107 4.454 4.556 0.008 0.000 0.299 434 H C 0.365 175.610 175.328 -0.138 0.000 1.099 434 H CA 1.071 57.055 56.048 -0.108 0.000 1.315 434 H CB -0.001 29.814 29.762 0.088 0.000 1.380 434 H HN 0.057 nan 8.280 nan 0.000 0.513 435 N N -1.140 117.583 118.700 0.038 0.000 2.751 435 N HA 0.076 4.821 4.740 0.008 0.000 0.238 435 N C -2.415 173.100 175.510 0.008 0.000 1.351 435 N CA -1.402 51.645 53.050 -0.006 0.000 0.751 435 N CB 0.932 39.430 38.487 0.019 0.000 1.342 435 N HN -0.080 nan 8.380 nan 0.000 0.540 436 P HA -0.086 nan 4.420 nan 0.000 0.215 436 P C 1.114 178.431 177.300 0.028 0.000 1.157 436 P CA 1.458 64.576 63.100 0.028 0.000 0.868 436 P CB 0.395 32.123 31.700 0.047 0.000 0.788 437 A N -0.356 122.472 122.820 0.012 0.000 1.902 437 A HA -0.219 4.106 4.320 0.008 0.000 0.217 437 A C 2.278 179.870 177.584 0.013 0.000 1.181 437 A CA 1.589 53.633 52.037 0.011 0.000 0.623 437 A CB -1.112 17.887 19.000 -0.002 0.000 0.818 437 A HN 0.065 nan 8.150 nan 0.000 0.443 438 K N -0.460 119.947 120.400 0.012 0.000 2.057 438 K HA -0.062 4.262 4.320 0.008 0.000 0.206 438 K C 2.309 178.932 176.600 0.039 0.000 1.050 438 K CA 1.046 57.342 56.287 0.015 0.000 0.935 438 K CB -0.311 32.200 32.500 0.018 0.000 0.715 438 K HN 0.404 nan 8.250 nan 0.000 0.439 439 A N 1.483 124.342 122.820 0.065 0.000 1.865 439 A HA -0.186 4.139 4.320 0.008 0.000 0.217 439 A C 2.189 179.810 177.584 0.063 0.000 1.191 439 A CA 1.495 53.583 52.037 0.085 0.000 0.623 439 A CB -0.722 18.328 19.000 0.083 0.000 0.826 439 A HN 0.248 nan 8.150 nan 0.000 0.444 440 L N -0.858 120.390 121.223 0.042 0.000 2.027 440 L HA -0.165 4.180 4.340 0.008 0.000 0.206 440 L C 2.428 179.313 176.870 0.025 0.000 1.074 440 L CA 1.734 56.590 54.840 0.027 0.000 0.745 440 L CB -0.622 41.447 42.059 0.016 0.000 0.898 440 L HN 0.506 nan 8.230 nan 0.000 0.433 441 D N -0.558 119.857 120.400 0.024 0.000 2.123 441 D HA -0.196 4.449 4.640 0.008 0.000 0.196 441 D C 1.948 178.280 176.300 0.053 0.000 0.992 441 D CA 1.845 55.859 54.000 0.024 0.000 0.833 441 D CB 0.149 40.961 40.800 0.020 0.000 0.954 441 D HN 0.179 nan 8.370 nan 0.000 0.455 442 T N -0.023 114.570 114.554 0.065 0.000 2.737 442 T HA -0.074 4.280 4.350 0.008 0.000 0.265 442 T C 2.066 176.877 174.700 0.186 0.000 1.038 442 T CA 0.800 62.975 62.100 0.125 0.000 1.144 442 T CB -0.326 68.535 68.868 -0.012 0.000 0.866 442 T HN 0.160 nan 8.240 nan 0.000 0.434 443 L N 0.747 122.044 121.223 0.123 0.000 2.083 443 L HA -0.092 4.253 4.340 0.008 0.000 0.209 443 L C 3.038 179.938 176.870 0.050 0.000 1.083 443 L CA 1.133 56.041 54.840 0.114 0.000 0.752 443 L CB -0.658 41.447 42.059 0.077 0.000 0.899 443 L HN 0.268 nan 8.230 nan 0.000 0.433 444 A N -0.364 122.462 122.820 0.010 0.000 1.898 444 A HA -0.231 4.094 4.320 0.008 0.000 0.216 444 A C 2.208 179.710 177.584 -0.137 0.000 1.181 444 A CA 1.427 53.434 52.037 -0.051 0.000 0.620 444 A CB -0.383 18.591 19.000 -0.044 0.000 0.819 444 A HN 0.479 nan 8.150 nan 0.000 0.442 445 Q N -0.676 119.036 119.800 -0.148 0.000 2.079 445 Q HA -0.124 4.220 4.340 0.008 0.000 0.200 445 Q C 2.409 178.018 176.000 -0.651 0.000 0.974 445 Q CA 1.463 56.995 55.803 -0.451 0.000 0.840 445 Q CB -0.338 28.222 28.738 -0.297 0.000 0.898 445 Q HN 0.660 nan 8.270 nan 0.000 0.430 446 S N 1.055 116.666 115.700 -0.149 0.000 2.368 446 S HA -0.352 4.123 4.470 0.008 0.000 0.226 446 S C 2.049 176.616 174.600 -0.054 0.000 1.044 446 S CA 2.051 60.272 58.200 0.035 0.000 1.062 446 S CB -0.201 63.174 63.200 0.292 0.000 0.931 446 S HN 0.424 nan 8.310 nan 0.000 0.440 447 Q N 0.113 119.866 119.800 -0.079 0.000 2.135 447 Q HA -0.172 4.173 4.340 0.008 0.000 0.204 447 Q C 2.273 178.187 176.000 -0.144 0.000 0.981 447 Q CA 1.934 57.690 55.803 -0.078 0.000 0.856 447 Q CB -0.189 28.506 28.738 -0.073 0.000 0.902 447 Q HN 0.735 nan 8.270 nan 0.000 0.425 448 Q N -0.980 118.641 119.800 -0.298 0.000 2.119 448 Q HA -0.110 4.234 4.340 0.008 0.000 0.201 448 Q C 1.753 177.616 176.000 -0.228 0.000 0.972 448 Q CA 1.395 57.008 55.803 -0.317 0.000 0.847 448 Q CB -0.036 28.420 28.738 -0.471 0.000 0.903 448 Q HN 0.457 nan 8.270 nan 0.000 0.433 449 F N 0.153 120.010 119.950 -0.155 0.000 2.128 449 F HA -0.163 4.368 4.527 0.007 0.000 0.295 449 F C 2.586 178.307 175.800 -0.131 0.000 1.100 449 F CA 0.423 58.312 58.000 -0.184 0.000 1.260 449 F CB -0.139 38.685 39.000 -0.293 0.000 1.009 449 F HN -0.035 nan 8.300 nan 0.000 0.476 450 S N -0.028 115.720 115.700 0.080 0.000 2.359 450 S HA -0.320 4.155 4.470 0.008 0.000 0.223 450 S C 1.877 176.469 174.600 -0.012 0.000 1.039 450 S CA 1.700 59.912 58.200 0.020 0.000 1.042 450 S CB -0.535 62.688 63.200 0.037 0.000 0.915 450 S HN 0.285 nan 8.310 nan 0.000 0.439 451 Q N 1.668 121.455 119.800 -0.022 0.000 2.096 451 Q HA -0.061 4.284 4.340 0.008 0.000 0.204 451 Q C 1.987 177.975 176.000 -0.020 0.000 0.982 451 Q CA 1.674 57.460 55.803 -0.027 0.000 0.850 451 Q CB -0.296 28.418 28.738 -0.040 0.000 0.901 451 Q HN 0.431 nan 8.270 nan 0.000 0.422 452 K N -0.891 119.503 120.400 -0.010 0.000 2.097 452 K HA -0.089 4.236 4.320 0.008 0.000 0.205 452 K C 1.865 178.451 176.600 -0.023 0.000 1.050 452 K CA 0.971 57.255 56.287 -0.005 0.000 0.938 452 K CB -0.220 32.293 32.500 0.022 0.000 0.718 452 K HN 0.288 nan 8.250 nan 0.000 0.442 453 A N 1.564 124.365 122.820 -0.031 0.000 1.883 453 A HA -0.190 4.135 4.320 0.008 0.000 0.217 453 A C 2.055 179.602 177.584 -0.063 0.000 1.186 453 A CA 1.620 53.620 52.037 -0.062 0.000 0.624 453 A CB -0.614 18.334 19.000 -0.086 0.000 0.822 453 A HN 0.308 nan 8.150 nan 0.000 0.444 454 I N -0.134 120.408 120.570 -0.047 0.000 2.226 454 I HA -0.255 3.920 4.170 0.008 0.000 0.245 454 I C 1.895 177.993 176.117 -0.031 0.000 1.100 454 I CA 1.576 62.854 61.300 -0.036 0.000 1.374 454 I CB -0.541 37.447 38.000 -0.020 0.000 1.057 454 I HN 0.217 nan 8.210 nan 0.000 0.413 455 D N 0.876 121.265 120.400 -0.018 0.000 2.117 455 D HA -0.124 4.521 4.640 0.008 0.000 0.197 455 D C 2.313 178.596 176.300 -0.029 0.000 0.987 455 D CA 1.329 55.331 54.000 0.003 0.000 0.829 455 D CB -0.243 40.564 40.800 0.010 0.000 0.961 455 D HN 0.294 nan 8.370 nan 0.000 0.460 456 L N 0.340 121.529 121.223 -0.057 0.000 2.109 456 L HA -0.015 4.330 4.340 0.008 0.000 0.207 456 L C 2.455 179.245 176.870 -0.134 0.000 1.086 456 L CA 0.875 55.662 54.840 -0.089 0.000 0.760 456 L CB -0.316 41.691 42.059 -0.087 0.000 0.910 456 L HN -0.051 nan 8.230 nan 0.000 0.437 457 A N -0.177 122.567 122.820 -0.127 0.000 1.933 457 A HA -0.188 4.137 4.320 0.008 0.000 0.218 457 A C 2.357 179.822 177.584 -0.199 0.000 1.175 457 A CA 1.426 53.376 52.037 -0.145 0.000 0.628 457 A CB -0.345 18.590 19.000 -0.108 0.000 0.814 457 A HN 0.270 nan 8.150 nan 0.000 0.444 458 M N -0.944 118.534 119.600 -0.203 0.000 2.132 458 M HA -0.134 4.351 4.480 0.008 0.000 0.263 458 M C 2.120 177.985 176.300 -0.726 0.000 1.065 458 M CA 1.581 56.681 55.300 -0.334 0.000 1.122 458 M CB -1.017 31.523 32.600 -0.100 0.000 1.365 458 M HN 0.606 nan 8.290 nan 0.000 0.411 459 E N 0.468 120.345 120.200 -0.538 0.000 2.051 459 E HA -0.156 4.199 4.350 0.008 0.000 0.192 459 E C 2.021 178.423 176.600 -0.329 0.000 0.991 459 E CA 1.308 57.410 56.400 -0.496 0.000 0.799 459 E CB 0.056 29.651 29.700 -0.175 0.000 0.748 459 E HN 0.444 nan 8.360 nan 0.000 0.449 460 A N 0.460 123.154 122.820 -0.210 0.000 1.948 460 A HA -0.197 4.128 4.320 0.008 0.000 0.220 460 A C 2.226 179.817 177.584 0.012 0.000 1.177 460 A CA 2.314 54.318 52.037 -0.055 0.000 0.636 460 A CB -0.795 18.138 19.000 -0.113 0.000 0.815 460 A HN 0.451 nan 8.150 nan 0.000 0.449 461 T N -3.933 110.484 114.554 -0.229 0.000 3.145 461 T HA 0.327 4.682 4.350 0.008 0.000 0.255 461 T C 0.345 174.849 174.700 -0.327 0.000 1.039 461 T CA 0.431 62.286 62.100 -0.409 0.000 0.928 461 T CB -0.224 68.073 68.868 -0.952 0.000 1.029 461 T HN 0.550 nan 8.240 nan 0.000 0.554 462 Q N 0.421 120.042 119.800 -0.297 0.000 2.434 462 Q HA -0.277 4.067 4.340 0.008 0.000 0.299 462 Q C -0.642 175.324 176.000 -0.058 0.000 1.286 462 Q CA 0.655 56.354 55.803 -0.173 0.000 0.872 462 Q CB -2.375 26.393 28.738 0.050 0.000 1.193 462 Q HN 0.876 nan 8.270 nan 0.000 0.466 463 Y N -5.303 114.953 120.300 -0.073 0.000 4.841 463 Y HA -0.305 4.249 4.550 0.008 0.000 0.242 463 Y C 1.531 177.396 175.900 -0.058 0.000 1.002 463 Y CA 0.696 58.759 58.100 -0.061 0.000 2.011 463 Y CB -1.943 36.501 38.460 -0.026 0.000 1.554 463 Y HN 0.447 nan 8.280 nan 0.000 0.618 464 G N 0.755 109.512 108.800 -0.071 0.000 2.744 464 G HA2 0.051 4.016 3.960 0.008 0.000 0.211 464 G HA3 0.051 4.016 3.960 0.008 0.000 0.211 464 G C 1.269 176.183 174.900 0.023 0.000 1.143 464 G CA 0.852 45.977 45.100 0.041 0.000 0.788 464 G HN 0.750 nan 8.290 nan 0.000 0.534 465 I N -2.501 117.991 120.570 -0.129 0.000 3.883 465 I HA 0.370 4.545 4.170 0.008 0.000 0.326 465 I C 2.199 178.328 176.117 0.019 0.000 1.283 465 I CA 0.349 61.623 61.300 -0.043 0.000 1.161 465 I CB 0.122 38.053 38.000 -0.115 0.000 1.012 465 I HN -0.073 nan 8.210 nan 0.000 0.421 466 G N 3.276 112.099 108.800 0.037 0.000 2.440 466 G HA2 -0.305 3.659 3.960 0.008 0.000 0.218 466 G HA3 -0.305 3.659 3.960 0.008 0.000 0.218 466 G C 1.665 176.596 174.900 0.052 0.000 1.154 466 G CA 1.206 46.340 45.100 0.057 0.000 0.767 466 G HN 0.679 nan 8.290 nan 0.000 0.552 467 K N -0.123 120.313 120.400 0.059 0.000 2.281 467 K HA -0.084 4.241 4.320 0.008 0.000 0.203 467 K C 1.050 177.680 176.600 0.051 0.000 1.046 467 K CA 1.632 57.951 56.287 0.054 0.000 0.938 467 K CB -0.033 32.504 32.500 0.062 0.000 0.737 467 K HN 0.138 nan 8.250 nan 0.000 0.458 468 D N 0.375 120.810 120.400 0.058 0.000 2.379 468 D HA 0.124 4.769 4.640 0.008 0.000 0.208 468 D C 1.044 177.375 176.300 0.052 0.000 1.065 468 D CA 0.337 54.373 54.000 0.060 0.000 0.848 468 D CB 0.470 41.319 40.800 0.081 0.000 0.949 468 D HN 0.211 nan 8.370 nan 0.000 0.509 469 L N 0.636 121.884 121.223 0.043 0.000 2.857 469 L HA 0.095 4.439 4.340 0.008 0.000 0.249 469 L C 1.799 178.683 176.870 0.025 0.000 1.172 469 L CA 0.056 54.917 54.840 0.035 0.000 0.980 469 L CB 0.461 42.539 42.059 0.032 0.000 1.299 469 L HN -0.102 nan 8.230 nan 0.000 0.535 470 S N -1.379 114.335 115.700 0.023 0.000 2.478 470 S HA 0.103 4.578 4.470 0.008 0.000 0.222 470 S C 1.268 175.874 174.600 0.010 0.000 1.008 470 S CA 0.300 58.510 58.200 0.016 0.000 0.928 470 S CB -0.005 63.205 63.200 0.018 0.000 0.781 470 S HN 0.277 nan 8.310 nan 0.000 0.518 471 G N 1.250 110.055 108.800 0.009 0.000 2.485 471 G HA2 0.319 4.284 3.960 0.008 0.000 0.260 471 G HA3 0.319 4.284 3.960 0.008 0.000 0.260 471 G C -0.700 174.202 174.900 0.003 0.000 1.459 471 G CA -0.242 44.861 45.100 0.004 0.000 1.060 471 G HN 0.420 nan 8.290 nan 0.000 0.546 472 D N -1.550 118.852 120.400 0.002 0.000 2.350 472 D HA 0.101 4.746 4.640 0.008 0.000 0.249 472 D C 1.364 177.672 176.300 0.014 0.000 1.119 472 D CA -0.536 53.468 54.000 0.006 0.000 0.886 472 D CB 1.073 41.875 40.800 0.002 0.000 1.195 472 D HN 0.082 nan 8.370 nan 0.000 0.437 473 I N 3.242 123.827 120.570 0.026 0.000 2.361 473 I HA -0.178 3.997 4.170 0.008 0.000 0.251 473 I C 1.716 177.885 176.117 0.087 0.000 1.133 473 I CA 1.429 62.751 61.300 0.035 0.000 1.413 473 I CB -0.035 37.971 38.000 0.011 0.000 1.073 473 I HN 0.455 nan 8.210 nan 0.000 0.424 474 K N -0.553 119.907 120.400 0.099 0.000 2.442 474 K HA -0.093 4.231 4.320 0.008 0.000 0.198 474 K C 1.831 178.432 176.600 0.002 0.000 1.042 474 K CA 1.548 57.875 56.287 0.067 0.000 0.958 474 K CB -0.387 32.103 32.500 -0.017 0.000 0.766 474 K HN 0.586 nan 8.250 nan 0.000 0.474 475 T N -1.728 112.822 114.554 -0.006 0.000 3.039 475 T HA 0.121 4.475 4.350 0.008 0.000 0.250 475 T C 1.948 176.621 174.700 -0.045 0.000 1.052 475 T CA -0.058 62.023 62.100 -0.031 0.000 1.125 475 T CB -0.125 68.727 68.868 -0.026 0.000 0.908 475 T HN 0.012 nan 8.240 nan 0.000 0.473 476 I N 1.437 121.990 120.570 -0.029 0.000 2.202 476 I HA 0.028 4.203 4.170 0.008 0.000 0.242 476 I C 0.232 176.296 176.117 -0.088 0.000 1.091 476 I CA 0.810 62.089 61.300 -0.035 0.000 1.368 476 I CB 0.123 38.119 38.000 -0.007 0.000 1.058 476 I HN 0.112 nan 8.210 nan 0.000 0.410 477 V N 2.026 121.874 119.914 -0.110 0.000 2.385 477 V HA 0.303 4.428 4.120 0.008 0.000 0.277 477 V C -2.521 173.544 176.094 -0.049 0.000 1.012 477 V CA -1.566 60.590 62.300 -0.240 0.000 0.832 477 V CB 0.942 32.480 31.823 -0.475 0.000 1.028 477 V HN -0.032 nan 8.190 nan 0.000 0.436 478 P HA 0.226 nan 4.420 nan 0.000 0.271 478 P C -2.560 174.800 177.300 0.100 0.000 1.218 478 P CA -1.353 61.752 63.100 0.009 0.000 0.780 478 P CB -0.027 31.641 31.700 -0.053 0.000 0.901 479 P HA 0.086 nan 4.420 nan 0.000 0.268 479 P C -0.295 176.963 177.300 -0.071 0.000 1.205 479 P CA 0.512 63.505 63.100 -0.178 0.000 0.771 479 P CB 0.333 31.759 31.700 -0.455 0.000 0.858 480 I N 3.774 124.299 120.570 -0.075 0.000 2.291 480 I HA 0.036 4.211 4.170 0.008 0.000 0.292 480 I C 1.671 177.838 176.117 0.083 0.000 1.064 480 I CA -0.306 60.972 61.300 -0.037 0.000 1.269 480 I CB 0.789 38.742 38.000 -0.078 0.000 1.418 480 I HN 0.262 nan 8.210 nan 0.000 0.485 481 L N 6.951 128.241 121.223 0.111 0.000 2.249 481 L HA 0.213 4.558 4.340 0.008 0.000 0.207 481 L C 0.455 177.439 176.870 0.190 0.000 1.090 481 L CA 1.536 56.452 54.840 0.127 0.000 0.802 481 L CB -0.146 41.971 42.059 0.096 0.000 0.947 481 L HN 0.374 nan 8.230 nan 0.000 0.453 482 K N 0.345 120.908 120.400 0.272 0.000 2.345 482 K HA 0.593 4.918 4.320 0.008 0.000 0.255 482 K C -1.303 175.553 176.600 0.427 0.000 0.934 482 K CA -0.549 55.920 56.287 0.304 0.000 0.801 482 K CB 2.105 34.790 32.500 0.308 0.000 1.137 482 K HN -0.037 nan 8.250 nan 0.000 0.424 483 M N 3.118 122.889 119.600 0.284 0.000 2.342 483 M HA 0.239 4.724 4.480 0.008 0.000 0.260 483 M C -2.366 174.061 176.300 0.211 0.000 1.023 483 M CA -0.636 54.821 55.300 0.262 0.000 0.919 483 M CB 1.184 33.990 32.600 0.342 0.000 2.048 483 M HN 0.696 nan 8.290 nan 0.000 0.479 484 N N 2.347 121.109 118.700 0.103 0.000 2.972 484 N HA 0.608 5.353 4.740 0.008 0.000 0.262 484 N C -0.283 175.157 175.510 -0.117 0.000 1.478 484 N CA -0.925 52.183 53.050 0.097 0.000 0.841 484 N CB 1.024 39.519 38.487 0.013 0.000 1.512 484 N HN 0.598 nan 8.380 nan 0.000 0.548 485 R N -0.804 119.454 120.500 -0.403 0.000 2.092 485 R HA -0.035 4.310 4.340 0.008 0.000 0.231 485 R C 1.292 177.235 176.300 -0.596 0.000 1.119 485 R CA 1.175 56.914 56.100 -0.602 0.000 0.970 485 R CB -0.230 29.672 30.300 -0.662 0.000 0.864 485 R HN 0.521 nan 8.270 nan 0.000 0.440 486 K N 1.247 121.292 120.400 -0.592 0.000 2.057 486 K HA -0.097 4.228 4.320 0.008 0.000 0.207 486 K C 1.789 178.174 176.600 -0.360 0.000 1.049 486 K CA 1.407 57.387 56.287 -0.511 0.000 0.931 486 K CB -0.343 31.990 32.500 -0.279 0.000 0.714 486 K HN 0.096 nan 8.250 nan 0.000 0.440 487 L N 0.312 121.309 121.223 -0.378 0.000 2.083 487 L HA -0.129 4.216 4.340 0.008 0.000 0.209 487 L C 2.593 179.249 176.870 -0.357 0.000 1.083 487 L CA 1.332 55.846 54.840 -0.543 0.000 0.752 487 L CB -0.329 41.137 42.059 -0.989 0.000 0.899 487 L HN 0.376 nan 8.230 nan 0.000 0.433 488 Q N -0.291 119.374 119.800 -0.224 0.000 2.541 488 Q HA -0.192 4.153 4.340 0.008 0.000 0.215 488 Q C 1.879 177.828 176.000 -0.085 0.000 0.977 488 Q CA 0.764 56.513 55.803 -0.090 0.000 0.934 488 Q CB 0.193 28.921 28.738 -0.018 0.000 0.988 488 Q HN 0.581 nan 8.270 nan 0.000 0.521 489 Q N -0.294 119.421 119.800 -0.141 0.000 2.302 489 Q HA -0.034 4.311 4.340 0.008 0.000 0.202 489 Q C -0.067 175.901 176.000 -0.054 0.000 0.936 489 Q CA 0.212 55.948 55.803 -0.111 0.000 0.886 489 Q CB 0.423 29.061 28.738 -0.166 0.000 0.986 489 Q HN 0.158 nan 8.270 nan 0.000 0.487 490 D N 0.865 121.240 120.400 -0.042 0.000 2.365 490 D HA 0.068 4.712 4.640 0.008 0.000 0.237 490 D C -1.975 174.375 176.300 0.083 0.000 1.190 490 D CA -2.250 51.761 54.000 0.018 0.000 0.867 490 D CB 1.437 42.247 40.800 0.018 0.000 1.050 490 D HN -0.094 nan 8.370 nan 0.000 0.491 491 P HA -0.061 nan 4.420 nan 0.000 0.226 491 P C 0.808 178.162 177.300 0.090 0.000 1.153 491 P CA 0.640 63.780 63.100 0.067 0.000 0.777 491 P CB 0.504 32.230 31.700 0.044 0.000 0.794 492 E N -1.361 118.903 120.200 0.106 0.000 2.122 492 E HA -0.066 4.289 4.350 0.008 0.000 0.190 492 E C 1.719 178.411 176.600 0.154 0.000 0.977 492 E CA 0.618 57.083 56.400 0.110 0.000 0.820 492 E CB -0.983 28.774 29.700 0.095 0.000 0.770 492 E HN 0.305 nan 8.360 nan 0.000 0.462 493 F N 1.372 121.350 119.950 0.046 0.000 2.134 493 F HA -0.125 4.494 4.527 0.153 0.000 0.299 493 F C 1.831 177.696 175.800 0.109 0.000 1.097 493 F CA 1.044 59.087 58.000 0.071 0.000 1.264 493 F CB 0.017 39.028 39.000 0.018 0.000 1.001 493 F HN -0.106 nan 8.300 nan 0.000 0.479 494 M N 0.631 120.316 119.600 0.142 0.000 2.776 494 M HA -0.082 4.403 4.480 0.008 0.000 0.233 494 M C 0.898 177.291 176.300 0.155 0.000 1.078 494 M CA 1.026 56.360 55.300 0.056 0.000 1.058 494 M CB -0.948 31.690 32.600 0.062 0.000 1.611 494 M HN 0.185 nan 8.290 nan 0.000 0.541 495 K N -1.726 118.746 120.400 0.120 0.000 2.373 495 K HA 0.136 4.461 4.320 0.008 0.000 0.200 495 K C 1.613 178.261 176.600 0.079 0.000 1.054 495 K CA 0.264 56.613 56.287 0.103 0.000 1.065 495 K CB 0.349 32.885 32.500 0.061 0.000 0.886 495 K HN 0.109 nan 8.250 nan 0.000 0.546 496 T N 0.049 114.643 114.554 0.068 0.000 3.085 496 T HA -0.077 4.278 4.350 0.008 0.000 0.263 496 T C -0.316 174.339 174.700 -0.076 0.000 1.127 496 T CA 0.886 62.969 62.100 -0.028 0.000 1.103 496 T CB -0.127 68.642 68.868 -0.165 0.000 0.921 496 T HN 0.268 nan 8.240 nan 0.000 0.510 497 H N -0.401 118.513 119.070 -0.260 0.000 2.894 497 H HA 0.393 4.915 4.556 -0.058 0.000 0.367 497 H C 0.958 176.123 175.328 -0.271 0.000 1.144 497 H CA -0.857 54.869 56.048 -0.536 0.000 1.180 497 H CB 1.345 30.331 29.762 -1.294 0.000 1.758 497 H HN -0.026 nan 8.280 nan 0.000 0.541 498 K N 1.989 122.173 120.400 -0.361 0.000 2.211 498 K HA -0.145 4.180 4.320 0.008 0.000 0.204 498 K C 0.570 177.409 176.600 0.398 0.000 1.047 498 K CA 1.257 57.542 56.287 -0.004 0.000 0.935 498 K CB 0.108 32.573 32.500 -0.059 0.000 0.728 498 K HN 0.439 nan 8.250 nan 0.000 0.452 499 W N -0.038 121.472 121.300 0.349 0.000 3.197 499 W HA 0.233 4.905 4.660 0.020 0.000 0.274 499 W C 1.085 177.886 176.519 0.470 0.000 1.297 499 W CA -0.721 56.912 57.345 0.480 0.000 1.662 499 W CB -0.246 29.438 29.460 0.374 0.000 1.106 499 W HN -0.061 nan 8.180 nan 0.000 0.663 500 F N 1.121 121.326 119.950 0.424 0.000 2.365 500 F HA -0.157 4.337 4.527 -0.054 0.000 0.300 500 F C 2.347 178.208 175.800 0.103 0.000 1.090 500 F CA 1.025 59.157 58.000 0.220 0.000 1.408 500 F CB -1.406 37.673 39.000 0.131 0.000 1.060 500 F HN 0.171 nan 8.300 nan 0.000 0.534 501 Q N -1.339 118.552 119.800 0.152 0.000 2.541 501 Q HA -0.169 4.175 4.340 0.008 0.000 0.215 501 Q C 0.842 176.699 176.000 -0.237 0.000 0.977 501 Q CA 1.508 57.239 55.803 -0.119 0.000 0.934 501 Q CB -0.654 27.904 28.738 -0.300 0.000 0.988 501 Q HN 0.465 nan 8.270 nan 0.000 0.521 502 Y N 0.094 120.488 120.300 0.157 0.000 2.458 502 Y HA 0.336 4.888 4.550 0.003 0.000 0.254 502 Y C 0.409 176.361 175.900 0.086 0.000 1.120 502 Y CA -0.603 57.550 58.100 0.087 0.000 1.282 502 Y CB 0.873 39.349 38.460 0.028 0.000 1.109 502 Y HN 0.005 nan 8.280 nan 0.000 0.526 503 L N 2.752 124.116 121.223 0.234 0.000 2.322 503 L HA 0.392 4.737 4.340 0.008 0.000 0.279 503 L C -2.164 174.772 176.870 0.110 0.000 1.036 503 L CA -2.268 52.670 54.840 0.165 0.000 0.807 503 L CB 0.963 43.122 42.059 0.165 0.000 1.226 503 L HN -0.149 nan 8.230 nan 0.000 0.433 504 P HA 0.079 nan 4.420 nan 0.000 0.272 504 P C -0.711 176.617 177.300 0.047 0.000 1.223 504 P CA -0.309 62.828 63.100 0.063 0.000 0.784 504 P CB 0.952 32.688 31.700 0.059 0.000 0.923 505 V N 3.554 123.489 119.914 0.035 0.000 2.488 505 V HA 0.093 4.218 4.120 0.008 0.000 0.277 505 V C 0.957 177.056 176.094 0.008 0.000 1.046 505 V CA -0.354 61.958 62.300 0.019 0.000 0.986 505 V CB 0.102 31.938 31.823 0.021 0.000 0.989 505 V HN 0.352 nan 8.190 nan 0.000 0.475 506 L N 6.480 127.696 121.223 -0.013 0.000 2.417 506 L HA 0.346 4.691 4.340 0.008 0.000 0.268 506 L C -2.001 174.850 176.870 -0.032 0.000 1.158 506 L CA -1.728 53.097 54.840 -0.025 0.000 0.819 506 L CB 0.445 42.467 42.059 -0.062 0.000 1.112 506 L HN 0.414 nan 8.230 nan 0.000 0.458 507 P HA -0.079 nan 4.420 nan 0.000 0.261 507 P C -0.501 176.777 177.300 -0.036 0.000 1.173 507 P CA 0.230 63.319 63.100 -0.017 0.000 0.760 507 P CB 0.313 32.011 31.700 -0.005 0.000 0.783 508 K N 2.319 122.701 120.400 -0.030 0.000 2.448 508 K HA 0.408 4.733 4.320 0.008 0.000 0.278 508 K C -0.525 176.065 176.600 -0.016 0.000 1.009 508 K CA 0.095 56.361 56.287 -0.036 0.000 0.995 508 K CB 0.057 32.544 32.500 -0.022 0.000 0.917 508 K HN 0.570 nan 8.250 nan 0.000 0.481 509 A N 3.759 126.574 122.820 -0.008 0.000 2.577 509 A HA 0.220 4.545 4.320 0.008 0.000 0.297 509 A C -1.663 175.995 177.584 0.124 0.000 1.060 509 A CA -0.919 51.148 52.037 0.049 0.000 0.697 509 A CB 1.368 20.410 19.000 0.070 0.000 1.281 509 A HN 0.755 nan 8.150 nan 0.000 0.402 510 D N 0.569 121.036 120.400 0.111 0.000 2.283 510 D HA 0.374 5.018 4.640 0.008 0.000 0.248 510 D C 0.325 176.697 176.300 0.120 0.000 1.072 510 D CA 0.152 54.227 54.000 0.125 0.000 0.929 510 D CB 0.948 41.771 40.800 0.038 0.000 1.182 510 D HN 0.544 nan 8.370 nan 0.000 0.433 511 Q N 1.612 121.426 119.800 0.023 0.000 2.263 511 Q HA 0.043 4.388 4.340 0.008 0.000 0.289 511 Q C 0.388 176.267 176.000 -0.201 0.000 1.061 511 Q CA -0.126 55.504 55.803 -0.289 0.000 0.927 511 Q CB 0.793 29.340 28.738 -0.318 0.000 1.154 511 Q HN 0.382 nan 8.270 nan 0.000 0.378 512 V N 4.417 124.194 119.914 -0.227 0.000 2.500 512 V HA -0.036 4.089 4.120 0.008 0.000 0.243 512 V C -0.064 175.766 176.094 -0.441 0.000 1.039 512 V CA 0.764 62.876 62.300 -0.312 0.000 1.053 512 V CB -0.014 31.633 31.823 -0.294 0.000 0.695 512 V HN 0.680 nan 8.190 nan 0.000 0.463 513 W N 0.114 121.299 121.300 -0.190 0.000 2.532 513 W HA 0.539 5.202 4.660 0.006 0.000 0.321 513 W C -0.822 175.592 176.519 -0.175 0.000 1.037 513 W CA -0.472 56.779 57.345 -0.157 0.000 1.220 513 W CB 1.338 30.707 29.460 -0.153 0.000 1.361 513 W HN -0.033 nan 8.180 nan 0.000 0.468 514 D N 2.588 123.078 120.400 0.150 0.000 2.420 514 D HA 0.470 5.114 4.640 0.008 0.000 0.255 514 D C 0.811 177.154 176.300 0.072 0.000 1.185 514 D CA 0.584 54.628 54.000 0.073 0.000 0.904 514 D CB 0.421 41.252 40.800 0.052 0.000 1.102 514 D HN 0.573 nan 8.370 nan 0.000 0.534 515 G N 3.629 112.365 108.800 -0.106 0.000 2.574 515 G HA2 -0.388 3.577 3.960 0.008 0.000 0.301 515 G HA3 -0.388 3.577 3.960 0.008 0.000 0.301 515 G C 0.821 175.741 174.900 0.032 0.000 1.166 515 G CA 0.583 45.553 45.100 -0.217 0.000 0.971 515 G HN 0.543 nan 8.290 nan 0.000 0.542 516 Q N 0.605 120.484 119.800 0.132 0.000 2.384 516 Q HA 0.156 4.501 4.340 0.008 0.000 0.207 516 Q C 0.495 176.717 176.000 0.370 0.000 0.904 516 Q CA 0.296 56.244 55.803 0.242 0.000 0.933 516 Q CB 0.465 29.319 28.738 0.193 0.000 1.077 516 Q HN 0.533 nan 8.270 nan 0.000 0.522 517 K N 1.592 122.144 120.400 0.254 0.000 2.297 517 K HA 0.235 4.559 4.320 0.008 0.000 0.286 517 K C -0.252 176.368 176.600 0.034 0.000 1.053 517 K CA -0.182 56.188 56.287 0.139 0.000 0.940 517 K CB 1.125 33.672 32.500 0.078 0.000 1.019 517 K HN -0.056 nan 8.250 nan 0.000 0.475 518 R N 3.095 123.488 120.500 -0.178 0.000 2.441 518 R HA 0.340 4.685 4.340 0.008 0.000 0.284 518 R C -0.438 175.686 176.300 -0.293 0.000 1.070 518 R CA -0.234 55.562 56.100 -0.506 0.000 1.047 518 R CB 0.485 30.414 30.300 -0.618 0.000 1.016 518 R HN 0.493 nan 8.270 nan 0.000 0.477 519 L N 0.000 121.036 121.223 -0.312 0.000 2.949 519 L HA 0.000 4.345 4.340 0.008 0.000 0.249 519 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 519 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502