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 2dga_1_A DATA FIRST_RESID 12 DATA SEQUENCE GPVFTKLKPW QIPKRDWFDK DFLFGASTSA YQIEGAWNED GKGPSTWDHF DATA SEQUENCE CHTYPERISD MTNGDVAANS YHLYEEDVKA LKDMGMKVYR FSISWSRILP DATA SEQUENCE DGTGKVNQAG IDYYNKLINS LIDNDIVPYV TIWHWDTPQA LEDKYGGFLN DATA SEQUENCE RQIVDDYKQF AEVCFKNFGD RVKNWFTFNE PHTYCCFSYG EGIHAPGRcS DATA SEQUENCE PGMDcAVPEG DSLREPYTAG HHILLAHAEA VQLFKARYNM HGDSKIGMAF DATA SEQUENCE DVMGYEPYQD SFLDDQARER SIDYNMGWFL EPVVRGDYPF SMRSLIGDRL DATA SEQUENCE PMFTKEEQEK LASSCDIMGL NYYTSRFSKH VDMSPDFTPT LNTDDAYASS DATA SEQUENCE ETTGSDGNDI GPITGTYWIY MYPKGLTDLL LIMKEKYGNP PVFITENGIA DATA SEQUENCE DVEGDESMPD PLDDWKRLDY LQRHISAVKD AIDQGADVRG HFTWGLIDNF DATA SEQUENCE EWSLGYSSRF GLVYIDKNDG NKRKLKKSAK WFSKFNSVPK P 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 12 G C 0.000 174.961 174.900 0.101 0.000 0.946 12 G CA 0.000 45.160 45.100 0.100 0.000 0.502 13 P HA 0.391 nan 4.420 nan 0.000 0.276 13 P C 0.403 177.819 177.300 0.193 0.000 1.235 13 P CA -0.251 62.928 63.100 0.133 0.000 0.772 13 P CB 1.669 33.443 31.700 0.123 0.000 0.871 14 V N 3.899 123.906 119.914 0.156 0.000 2.583 14 V HA -0.145 3.975 4.120 -0.001 0.000 0.302 14 V C 0.327 176.552 176.094 0.219 0.000 1.033 14 V CA 0.815 63.211 62.300 0.161 0.000 1.194 14 V CB -1.301 30.579 31.823 0.094 0.000 0.879 14 V HN 0.539 nan 8.190 nan 0.000 0.482 15 F N 4.164 124.201 119.950 0.145 0.000 2.691 15 F HA 0.352 4.878 4.527 -0.001 0.000 0.371 15 F C 0.683 176.593 175.800 0.183 0.000 1.159 15 F CA -0.389 57.723 58.000 0.185 0.000 1.174 15 F CB 1.036 40.198 39.000 0.271 0.000 1.419 15 F HN 0.502 nan 8.300 nan 0.000 0.514 16 T N 4.630 119.180 114.554 -0.007 0.000 2.870 16 T HA 0.223 4.572 4.350 -0.001 0.000 0.300 16 T C 0.084 174.796 174.700 0.021 0.000 0.989 16 T CA -0.235 61.872 62.100 0.011 0.000 1.139 16 T CB 0.693 69.532 68.868 -0.048 0.000 0.920 16 T HN 0.414 nan 8.240 nan 0.000 0.537 17 K N 1.952 122.398 120.400 0.076 0.000 2.139 17 K HA 0.502 4.821 4.320 -0.001 0.000 0.243 17 K C 0.096 176.665 176.600 -0.050 0.000 0.983 17 K CA -0.905 55.428 56.287 0.078 0.000 0.890 17 K CB 1.199 33.761 32.500 0.102 0.000 1.090 17 K HN 0.413 nan 8.250 nan 0.000 0.445 18 L N 2.004 123.178 121.223 -0.081 0.000 2.483 18 L HA 0.016 4.355 4.340 -0.001 0.000 0.275 18 L C 0.713 177.426 176.870 -0.261 0.000 1.220 18 L CA 0.070 54.807 54.840 -0.171 0.000 0.833 18 L CB 0.124 42.084 42.059 -0.165 0.000 1.102 18 L HN 0.340 nan 8.230 nan 0.000 0.490 19 K N 3.121 123.246 120.400 -0.458 0.000 2.202 19 K HA 0.160 4.479 4.320 -0.001 0.000 0.264 19 K C -1.376 174.840 176.600 -0.641 0.000 1.010 19 K CA -1.821 54.026 56.287 -0.734 0.000 0.940 19 K CB 0.549 32.117 32.500 -1.553 0.000 0.983 19 K HN 0.295 nan 8.250 nan 0.000 0.475 20 P HA -0.175 nan 4.420 nan 0.000 0.217 20 P C 0.861 178.177 177.300 0.026 0.000 1.151 20 P CA 1.707 64.754 63.100 -0.089 0.000 0.849 20 P CB -0.130 31.628 31.700 0.097 0.000 0.787 21 W N 0.123 121.466 121.300 0.072 0.000 3.180 21 W HA 0.244 4.903 4.660 -0.001 0.000 0.254 21 W C 1.306 177.922 176.519 0.162 0.000 1.318 21 W CA -0.136 57.272 57.345 0.105 0.000 1.608 21 W CB -1.311 28.196 29.460 0.078 0.000 1.124 21 W HN -0.009 nan 8.180 nan 0.000 0.694 22 Q N 0.934 120.639 119.800 -0.158 0.000 2.247 22 Q HA 0.252 4.591 4.340 -0.001 0.000 0.211 22 Q C 0.349 176.404 176.000 0.092 0.000 0.861 22 Q CA -0.168 55.639 55.803 0.007 0.000 0.949 22 Q CB 0.601 29.212 28.738 -0.212 0.000 1.115 22 Q HN 0.343 nan 8.270 nan 0.000 0.507 23 I N 3.109 123.682 120.570 0.005 0.000 2.471 23 I HA 0.140 4.309 4.170 -0.001 0.000 0.286 23 I C -2.113 173.830 176.117 -0.291 0.000 1.079 23 I CA -2.104 59.135 61.300 -0.101 0.000 1.398 23 I CB 0.616 38.585 38.000 -0.052 0.000 1.403 23 I HN -0.168 nan 8.210 nan 0.000 0.530 24 P HA 0.110 nan 4.420 nan 0.000 0.267 24 P C -1.072 175.906 177.300 -0.538 0.000 1.200 24 P CA -0.041 62.295 63.100 -1.273 0.000 0.772 24 P CB 0.516 31.929 31.700 -0.478 0.000 0.855 25 K N 1.512 121.324 120.400 -0.980 0.000 2.328 25 K HA 0.346 4.666 4.320 -0.001 0.000 0.246 25 K C 0.911 177.299 176.600 -0.354 0.000 0.955 25 K CA -0.775 55.274 56.287 -0.396 0.000 0.817 25 K CB 1.707 34.046 32.500 -0.268 0.000 1.208 25 K HN 0.047 nan 8.250 nan 0.000 0.432 26 R N 1.192 121.151 120.500 -0.901 0.000 2.127 26 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 26 R C 0.685 176.991 176.300 0.011 0.000 1.134 26 R CA 1.917 57.584 56.100 -0.722 0.000 0.975 26 R CB -0.334 29.438 30.300 -0.880 0.000 0.865 26 R HN 0.616 nan 8.270 nan 0.000 0.447 27 D N -0.951 119.448 120.400 -0.002 0.000 2.351 27 D HA -0.156 4.483 4.640 -0.001 0.000 0.216 27 D C 0.921 177.364 176.300 0.238 0.000 0.968 27 D CA 0.689 54.766 54.000 0.128 0.000 0.899 27 D CB -0.247 40.618 40.800 0.109 0.000 0.907 27 D HN 0.333 nan 8.370 nan 0.000 0.514 28 W N 0.061 121.316 121.300 -0.076 0.000 2.465 28 W HA 0.050 4.709 4.660 -0.001 0.000 0.268 28 W C 0.295 176.410 176.519 -0.674 0.000 1.242 28 W CA 0.070 57.188 57.345 -0.379 0.000 1.248 28 W CB -0.599 28.547 29.460 -0.523 0.000 1.118 28 W HN -0.145 nan 8.180 nan 0.000 0.587 29 F N 0.753 120.818 119.950 0.191 0.000 2.538 29 F HA 0.235 4.761 4.527 -0.001 0.000 0.325 29 F C 0.643 176.511 175.800 0.113 0.000 1.066 29 F CA -1.776 56.238 58.000 0.024 0.000 0.946 29 F CB 0.515 39.361 39.000 -0.257 0.000 1.199 29 F HN -0.332 nan 8.300 nan 0.000 0.473 30 D N 0.238 120.811 120.400 0.288 0.000 2.384 30 D HA 0.093 4.732 4.640 -0.001 0.000 0.244 30 D C 1.020 177.490 176.300 0.282 0.000 1.251 30 D CA -0.472 53.669 54.000 0.235 0.000 0.961 30 D CB 0.676 41.587 40.800 0.186 0.000 1.116 30 D HN 0.384 nan 8.370 nan 0.000 0.484 31 K N -0.203 120.320 120.400 0.206 0.000 2.211 31 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 31 K C 0.657 177.389 176.600 0.219 0.000 1.047 31 K CA 1.667 58.070 56.287 0.194 0.000 0.935 31 K CB -0.403 32.179 32.500 0.137 0.000 0.728 31 K HN 0.521 nan 8.250 nan 0.000 0.452 32 D N -1.173 119.363 120.400 0.226 0.000 2.333 32 D HA 0.014 4.653 4.640 -0.001 0.000 0.208 32 D C -0.038 176.409 176.300 0.244 0.000 0.984 32 D CA 0.077 54.204 54.000 0.212 0.000 0.873 32 D CB -0.047 40.857 40.800 0.174 0.000 0.935 32 D HN 0.125 nan 8.370 nan 0.000 0.521 33 F N 1.337 121.380 119.950 0.154 0.000 2.563 33 F HA 0.173 4.699 4.527 -0.001 0.000 0.363 33 F C -0.254 175.611 175.800 0.108 0.000 1.123 33 F CA 0.060 58.119 58.000 0.098 0.000 1.307 33 F CB 0.421 39.501 39.000 0.132 0.000 1.115 33 F HN -0.222 nan 8.300 nan 0.000 0.592 34 L N 6.656 127.610 121.223 -0.449 0.000 2.349 34 L HA 0.372 4.711 4.340 -0.001 0.000 0.278 34 L C -1.108 175.674 176.870 -0.147 0.000 0.996 34 L CA -0.627 54.160 54.840 -0.089 0.000 0.825 34 L CB 1.279 43.387 42.059 0.083 0.000 1.243 34 L HN 0.448 nan 8.230 nan 0.000 0.412 35 F N 1.292 121.391 119.950 0.250 0.000 2.421 35 F HA 0.777 5.303 4.527 -0.001 0.000 0.337 35 F C 0.871 176.784 175.800 0.188 0.000 1.105 35 F CA -0.075 58.124 58.000 0.332 0.000 1.049 35 F CB 2.005 41.258 39.000 0.422 0.000 1.139 35 F HN 0.465 nan 8.300 nan 0.000 0.479 36 G N 0.577 109.595 108.800 0.363 0.000 2.706 36 G HA2 0.792 4.752 3.960 -0.001 0.000 0.307 36 G HA3 0.792 4.752 3.960 -0.001 0.000 0.307 36 G C -2.131 172.776 174.900 0.011 0.000 1.307 36 G CA -0.465 44.635 45.100 -0.000 0.000 0.790 36 G HN 0.853 nan 8.290 nan 0.000 0.503 37 A N -1.025 121.747 122.820 -0.080 0.000 2.556 37 A HA 0.918 5.237 4.320 -0.001 0.000 0.294 37 A C -0.511 177.110 177.584 0.061 0.000 1.091 37 A CA -0.328 51.704 52.037 -0.009 0.000 0.704 37 A CB 1.588 20.533 19.000 -0.092 0.000 1.300 37 A HN 1.341 nan 8.150 nan 0.000 0.406 38 S N -0.431 115.297 115.700 0.048 0.000 2.599 38 S HA 0.932 5.401 4.470 -0.001 0.000 0.287 38 S C -0.267 174.199 174.600 -0.224 0.000 1.105 38 S CA -0.041 58.202 58.200 0.072 0.000 0.899 38 S CB 1.963 65.348 63.200 0.308 0.000 1.100 38 S HN 1.536 nan 8.310 nan 0.000 0.482 39 T N -1.681 112.832 114.554 -0.069 0.000 2.731 39 T HA 0.824 5.173 4.350 -0.001 0.000 0.300 39 T C -0.983 173.784 174.700 0.113 0.000 1.283 39 T CA -0.771 61.215 62.100 -0.190 0.000 1.005 39 T CB 1.289 70.147 68.868 -0.018 0.000 1.420 39 T HN 0.876 nan 8.240 nan 0.000 0.503 40 S N -0.519 115.208 115.700 0.045 0.000 2.569 40 S HA 0.750 5.219 4.470 -0.001 0.000 0.280 40 S C 1.420 175.991 174.600 -0.049 0.000 1.111 40 S CA -0.287 57.802 58.200 -0.186 0.000 0.887 40 S CB 1.389 64.020 63.200 -0.948 0.000 1.095 40 S HN 1.539 nan 8.310 nan 0.000 0.476 41 A N 1.666 124.518 122.820 0.053 0.000 1.859 41 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 41 A C 1.849 179.500 177.584 0.113 0.000 1.198 41 A CA 2.148 54.288 52.037 0.172 0.000 0.629 41 A CB -1.680 17.492 19.000 0.286 0.000 0.830 41 A HN 1.185 nan 8.150 nan 0.000 0.446 42 Y N 0.592 120.894 120.300 0.002 0.000 2.352 42 Y HA -0.164 4.386 4.550 -0.001 0.000 0.292 42 Y C 2.440 178.227 175.900 -0.189 0.000 1.136 42 Y CA 2.056 60.129 58.100 -0.045 0.000 1.227 42 Y CB -0.253 38.217 38.460 0.017 0.000 0.991 42 Y HN 0.479 nan 8.280 nan 0.000 0.545 43 Q N -0.514 119.109 119.800 -0.296 0.000 2.378 43 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 43 Q C 1.728 177.627 176.000 -0.168 0.000 0.954 43 Q CA 1.599 57.198 55.803 -0.341 0.000 0.901 43 Q CB 0.134 28.657 28.738 -0.358 0.000 0.981 43 Q HN 0.785 nan 8.270 nan 0.000 0.483 44 I N -5.089 115.414 120.570 -0.111 0.000 4.770 44 I HA 0.163 4.333 4.170 -0.001 0.000 0.327 44 I C 1.431 177.542 176.117 -0.011 0.000 1.271 44 I CA -0.102 61.176 61.300 -0.037 0.000 1.320 44 I CB 0.211 38.213 38.000 0.002 0.000 1.319 44 I HN -0.143 nan 8.210 nan 0.000 0.462 45 E N 2.607 122.805 120.200 -0.002 0.000 2.051 45 E HA 0.114 4.464 4.350 -0.001 0.000 0.192 45 E C 1.526 178.120 176.600 -0.010 0.000 0.991 45 E CA 1.320 57.736 56.400 0.027 0.000 0.799 45 E CB -0.277 29.453 29.700 0.049 0.000 0.748 45 E HN 0.678 nan 8.360 nan 0.000 0.449 46 G N 0.414 109.176 108.800 -0.063 0.000 2.562 46 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.250 46 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.250 46 G C 0.378 175.263 174.900 -0.025 0.000 1.269 46 G CA 0.198 45.288 45.100 -0.017 0.000 0.919 46 G HN 1.009 nan 8.290 nan 0.000 0.574 47 A N -1.241 121.579 122.820 0.000 0.000 2.596 47 A HA -0.176 4.143 4.320 -0.001 0.000 0.300 47 A C 1.438 178.884 177.584 -0.230 0.000 1.495 47 A CA 2.062 53.988 52.037 -0.185 0.000 0.769 47 A CB -2.099 16.562 19.000 -0.565 0.000 1.047 47 A HN 2.397 nan 8.150 nan 0.000 0.436 48 W N 0.658 121.886 121.300 -0.119 0.000 2.421 48 W HA -0.142 4.517 4.660 -0.001 0.000 0.270 48 W C 0.687 177.192 176.519 -0.025 0.000 1.233 48 W CA 1.395 58.718 57.345 -0.036 0.000 1.226 48 W CB -0.754 28.748 29.460 0.071 0.000 1.121 48 W HN 0.976 nan 8.180 nan 0.000 0.579 49 N N -0.057 117.988 118.700 -1.092 0.000 2.299 49 N HA 0.092 4.831 4.740 -0.001 0.000 0.246 49 N C -0.630 174.528 175.510 -0.586 0.000 1.254 49 N CA -0.231 52.183 53.050 -1.060 0.000 0.879 49 N CB -0.450 36.974 38.487 -1.772 0.000 1.214 49 N HN 0.258 nan 8.380 nan 0.000 0.510 50 E N 0.726 120.643 120.200 -0.472 0.000 2.283 50 E HA 0.186 4.535 4.350 -0.001 0.000 0.271 50 E C -0.608 175.824 176.600 -0.279 0.000 1.031 50 E CA -0.399 55.802 56.400 -0.331 0.000 0.868 50 E CB 0.555 30.071 29.700 -0.307 0.000 1.094 50 E HN 0.040 nan 8.360 nan 0.000 0.401 51 D N 2.539 122.856 120.400 -0.139 0.000 2.692 51 D HA -0.222 4.418 4.640 -0.001 0.000 0.233 51 D C 0.640 176.901 176.300 -0.065 0.000 1.172 51 D CA 1.440 55.405 54.000 -0.059 0.000 0.636 51 D CB -1.421 39.396 40.800 0.028 0.000 1.028 51 D HN 0.882 nan 8.370 nan 0.000 0.419 52 G N -0.252 108.495 108.800 -0.088 0.000 2.179 52 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.260 52 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.260 52 G C 0.401 175.261 174.900 -0.067 0.000 0.977 52 G CA 0.673 45.736 45.100 -0.062 0.000 0.641 52 G HN 0.664 nan 8.290 nan 0.000 0.533 53 K N 1.051 121.382 120.400 -0.115 0.000 2.448 53 K HA 0.459 4.778 4.320 -0.001 0.000 0.278 53 K C 1.119 177.678 176.600 -0.069 0.000 1.009 53 K CA 0.361 56.598 56.287 -0.083 0.000 0.995 53 K CB 0.037 32.453 32.500 -0.140 0.000 0.917 53 K HN 0.346 nan 8.250 nan 0.000 0.481 54 G N 3.817 112.615 108.800 -0.004 0.000 2.502 54 G HA2 0.356 4.315 3.960 -0.001 0.000 0.305 54 G HA3 0.356 4.315 3.960 -0.001 0.000 0.305 54 G C -2.530 172.421 174.900 0.085 0.000 1.190 54 G CA -1.399 43.710 45.100 0.015 0.000 0.933 54 G HN 0.567 nan 8.290 nan 0.000 0.503 55 P HA 0.183 nan 4.420 nan 0.000 0.279 55 P C 0.009 177.404 177.300 0.157 0.000 1.239 55 P CA -0.142 63.113 63.100 0.257 0.000 0.789 55 P CB 1.585 33.476 31.700 0.318 0.000 0.933 56 S N 0.612 116.426 115.700 0.191 0.000 2.745 56 S HA 0.295 4.764 4.470 -0.001 0.000 0.292 56 S C 1.526 176.190 174.600 0.108 0.000 1.133 56 S CA 0.081 58.360 58.200 0.132 0.000 0.998 56 S CB -0.025 63.290 63.200 0.192 0.000 1.087 56 S HN 0.547 nan 8.310 nan 0.000 0.551 57 T N -2.495 112.111 114.554 0.087 0.000 2.881 57 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 57 T C 1.115 175.780 174.700 -0.059 0.000 1.068 57 T CA 0.927 63.041 62.100 0.023 0.000 1.131 57 T CB -0.656 68.219 68.868 0.012 0.000 0.871 57 T HN 0.704 nan 8.240 nan 0.000 0.479 58 W N 1.777 123.015 121.300 -0.104 0.000 2.476 58 W HA 0.157 4.817 4.660 -0.001 0.000 0.281 58 W C 2.097 178.438 176.519 -0.298 0.000 1.230 58 W CA 0.308 57.491 57.345 -0.270 0.000 1.287 58 W CB -0.016 28.968 29.460 -0.794 0.000 1.108 58 W HN 0.187 nan 8.180 nan 0.000 0.567 59 D N -1.303 119.055 120.400 -0.070 0.000 2.097 59 D HA -0.247 4.393 4.640 -0.001 0.000 0.195 59 D C 1.945 178.000 176.300 -0.409 0.000 0.989 59 D CA 1.540 55.385 54.000 -0.260 0.000 0.827 59 D CB -0.806 40.022 40.800 0.047 0.000 0.966 59 D HN 0.248 nan 8.370 nan 0.000 0.456 60 H N -0.208 118.777 119.070 -0.142 0.000 2.321 60 H HA -0.160 4.395 4.556 -0.001 0.000 0.300 60 H C 2.183 177.472 175.328 -0.064 0.000 1.087 60 H CA 1.184 57.191 56.048 -0.067 0.000 1.319 60 H CB -0.397 29.366 29.762 0.000 0.000 1.379 60 H HN 0.076 nan 8.280 nan 0.000 0.501 61 F N 1.214 121.093 119.950 -0.118 0.000 2.069 61 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 61 F C 2.791 178.533 175.800 -0.098 0.000 1.113 61 F CA 1.697 59.636 58.000 -0.103 0.000 1.214 61 F CB -1.000 37.789 39.000 -0.352 0.000 0.978 61 F HN 0.216 nan 8.300 nan 0.000 0.474 62 C N -0.274 118.960 119.300 -0.109 0.000 2.425 62 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 62 C C 2.638 177.530 174.990 -0.164 0.000 1.280 62 C CA 1.455 60.396 59.018 -0.128 0.000 1.744 62 C CB -1.785 25.958 27.740 0.004 0.000 1.989 62 C HN 0.544 nan 8.230 nan 0.000 0.491 63 H N -0.100 118.806 119.070 -0.272 0.000 2.502 63 H HA -0.077 4.478 4.556 -0.001 0.000 0.283 63 H C 2.377 177.459 175.328 -0.410 0.000 1.015 63 H CA 1.588 57.441 56.048 -0.326 0.000 1.298 63 H CB 0.106 29.664 29.762 -0.341 0.000 1.411 63 H HN 0.643 nan 8.280 nan 0.000 0.556 64 T N -2.153 112.105 114.554 -0.492 0.000 3.039 64 T HA -0.051 4.298 4.350 -0.001 0.000 0.250 64 T C 0.265 174.416 174.700 -0.914 0.000 1.052 64 T CA 0.223 61.841 62.100 -0.803 0.000 1.125 64 T CB 0.095 68.222 68.868 -1.236 0.000 0.908 64 T HN 0.200 nan 8.240 nan 0.000 0.473 65 Y N 2.000 122.083 120.300 -0.362 0.000 2.470 65 Y HA 0.424 4.973 4.550 -0.001 0.000 0.352 65 Y C -2.009 173.663 175.900 -0.381 0.000 0.967 65 Y CA -3.218 54.653 58.100 -0.382 0.000 1.121 65 Y CB 1.011 39.150 38.460 -0.534 0.000 1.149 65 Y HN 0.101 nan 8.280 nan 0.000 0.641 66 P HA -0.245 nan 4.420 nan 0.000 0.219 66 P C 1.092 178.376 177.300 -0.026 0.000 1.146 66 P CA 1.712 64.768 63.100 -0.072 0.000 0.808 66 P CB 0.442 32.115 31.700 -0.044 0.000 0.779 67 E N 0.214 120.398 120.200 -0.027 0.000 2.401 67 E HA -0.162 4.188 4.350 -0.001 0.000 0.199 67 E C 1.453 178.054 176.600 0.003 0.000 1.023 67 E CA 0.713 57.112 56.400 -0.002 0.000 0.859 67 E CB -0.613 29.087 29.700 -0.001 0.000 0.780 67 E HN 0.184 nan 8.360 nan 0.000 0.523 68 R N 0.547 121.025 120.500 -0.037 0.000 2.313 68 R HA 0.189 4.528 4.340 -0.001 0.000 0.199 68 R C 0.096 176.473 176.300 0.128 0.000 0.958 68 R CA 0.027 56.129 56.100 0.004 0.000 1.047 68 R CB -0.285 29.944 30.300 -0.120 0.000 0.955 68 R HN 0.193 nan 8.270 nan 0.000 0.481 69 I N -0.090 120.560 120.570 0.133 0.000 2.339 69 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 69 I C 1.445 177.642 176.117 0.133 0.000 0.994 69 I CA -0.022 61.403 61.300 0.207 0.000 1.191 69 I CB 1.891 40.075 38.000 0.308 0.000 1.343 69 I HN -0.156 nan 8.210 nan 0.000 0.458 70 S N 3.358 119.124 115.700 0.110 0.000 2.393 70 S HA -0.246 4.223 4.470 -0.001 0.000 0.234 70 S C 1.188 175.837 174.600 0.082 0.000 1.064 70 S CA 2.322 60.571 58.200 0.082 0.000 1.088 70 S CB -0.304 62.941 63.200 0.075 0.000 0.939 70 S HN 0.894 nan 8.310 nan 0.000 0.448 71 D N -0.873 119.587 120.400 0.101 0.000 2.388 71 D HA 0.295 4.934 4.640 -0.001 0.000 0.221 71 D C 0.488 176.864 176.300 0.128 0.000 1.133 71 D CA -0.183 53.883 54.000 0.110 0.000 0.831 71 D CB -0.269 40.608 40.800 0.127 0.000 0.962 71 D HN 0.110 nan 8.370 nan 0.000 0.502 72 M N 0.546 120.222 119.600 0.127 0.000 2.461 72 M HA -0.186 4.293 4.480 -0.001 0.000 0.203 72 M C -0.588 175.807 176.300 0.159 0.000 0.428 72 M CA 0.891 56.262 55.300 0.119 0.000 0.509 72 M CB -1.971 30.675 32.600 0.076 0.000 1.851 72 M HN 0.409 nan 8.290 nan 0.000 0.834 73 T N -1.886 112.818 114.554 0.251 0.000 2.919 73 T HA 0.878 5.227 4.350 -0.001 0.000 0.282 73 T C 0.191 175.098 174.700 0.345 0.000 1.020 73 T CA -0.207 62.089 62.100 0.326 0.000 0.994 73 T CB 2.178 71.363 68.868 0.529 0.000 1.180 73 T HN 0.703 nan 8.240 nan 0.000 0.566 74 N N -1.953 116.846 118.700 0.166 0.000 3.277 74 N HA 0.390 5.129 4.740 -0.001 0.000 0.278 74 N C 0.250 175.362 175.510 -0.663 0.000 1.544 74 N CA -1.122 51.737 53.050 -0.318 0.000 0.869 74 N CB 0.889 39.315 38.487 -0.103 0.000 1.584 74 N HN 0.798 nan 8.380 nan 0.000 0.564 75 G N -0.674 107.575 108.800 -0.919 0.000 3.383 75 G HA2 0.052 4.011 3.960 -0.001 0.000 0.251 75 G HA3 0.052 4.011 3.960 -0.001 0.000 0.251 75 G C 0.071 174.692 174.900 -0.465 0.000 1.203 75 G CA -0.049 44.458 45.100 -0.988 0.000 0.852 75 G HN 0.539 nan 8.290 nan 0.000 0.531 76 D N 0.009 120.264 120.400 -0.241 0.000 2.133 76 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 76 D C 2.354 178.713 176.300 0.098 0.000 0.997 76 D CA 1.270 55.239 54.000 -0.051 0.000 0.840 76 D CB 0.233 40.992 40.800 -0.069 0.000 0.947 76 D HN 0.254 nan 8.370 nan 0.000 0.452 77 V N -1.632 118.279 119.914 -0.005 0.000 3.090 77 V HA 0.434 4.553 4.120 -0.001 0.000 0.237 77 V C 1.052 177.118 176.094 -0.047 0.000 1.209 77 V CA 1.375 63.677 62.300 0.002 0.000 1.209 77 V CB 0.170 31.985 31.823 -0.013 0.000 0.971 77 V HN 0.301 nan 8.190 nan 0.000 0.477 78 A N 1.076 123.857 122.820 -0.064 0.000 5.391 78 A HA -0.302 4.017 4.320 -0.001 0.000 0.315 78 A C 1.711 179.252 177.584 -0.071 0.000 1.874 78 A CA 2.108 54.147 52.037 0.003 0.000 0.714 78 A CB -2.225 16.739 19.000 -0.060 0.000 1.335 78 A HN 1.920 nan 8.150 nan 0.000 0.382 79 A N -0.400 122.402 122.820 -0.029 0.000 2.307 79 A HA 0.430 4.749 4.320 -0.001 0.000 0.218 79 A C 0.843 178.415 177.584 -0.021 0.000 1.228 79 A CA 1.590 53.597 52.037 -0.051 0.000 0.857 79 A CB -0.669 18.308 19.000 -0.038 0.000 0.897 79 A HN 2.355 nan 8.150 nan 0.000 0.495 80 N N -0.622 118.081 118.700 0.005 0.000 2.721 80 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 80 N C 0.614 176.186 175.510 0.103 0.000 1.072 80 N CA 0.964 54.056 53.050 0.069 0.000 0.710 80 N CB -1.779 36.750 38.487 0.070 0.000 0.993 80 N HN 0.298 nan 8.380 nan 0.000 0.547 81 S N -1.046 114.709 115.700 0.092 0.000 2.507 81 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 81 S C 1.269 176.002 174.600 0.222 0.000 0.988 81 S CA 0.629 58.918 58.200 0.150 0.000 0.944 81 S CB -0.222 63.069 63.200 0.151 0.000 0.762 81 S HN 0.603 nan 8.310 nan 0.000 0.526 82 Y N 1.903 122.142 120.300 -0.101 0.000 2.224 82 Y HA -0.181 4.368 4.550 -0.001 0.000 0.289 82 Y C 2.227 177.972 175.900 -0.259 0.000 1.146 82 Y CA 1.703 59.496 58.100 -0.512 0.000 1.182 82 Y CB -0.190 37.850 38.460 -0.700 0.000 0.983 82 Y HN 0.390 nan 8.280 nan 0.000 0.524 83 H N -1.269 117.842 119.070 0.068 0.000 2.516 83 H HA 0.244 4.800 4.556 -0.001 0.000 0.284 83 H C 1.320 176.661 175.328 0.021 0.000 0.999 83 H CA 1.030 57.096 56.048 0.029 0.000 1.303 83 H CB 0.224 30.001 29.762 0.026 0.000 1.452 83 H HN 0.289 nan 8.280 nan 0.000 0.530 84 L N 2.061 123.363 121.223 0.132 0.000 2.791 84 L HA 0.050 4.390 4.340 -0.001 0.000 0.239 84 L C 1.532 178.355 176.870 -0.078 0.000 1.203 84 L CA -0.319 54.506 54.840 -0.024 0.000 1.002 84 L CB -0.365 41.686 42.059 -0.015 0.000 1.295 84 L HN 0.203 nan 8.230 nan 0.000 0.504 85 Y N -0.742 119.549 120.300 -0.015 0.000 2.315 85 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 85 Y C 2.083 177.921 175.900 -0.104 0.000 1.154 85 Y CA 0.785 58.854 58.100 -0.051 0.000 1.229 85 Y CB -0.595 37.829 38.460 -0.060 0.000 0.980 85 Y HN 0.117 nan 8.280 nan 0.000 0.540 86 E N 0.808 120.546 120.200 -0.771 0.000 2.204 86 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 86 E C 1.794 178.233 176.600 -0.268 0.000 0.990 86 E CA 1.091 57.189 56.400 -0.502 0.000 0.821 86 E CB -0.090 29.283 29.700 -0.544 0.000 0.750 86 E HN 0.689 nan 8.360 nan 0.000 0.477 87 E N 0.738 120.802 120.200 -0.227 0.000 2.216 87 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 87 E C 1.430 177.937 176.600 -0.156 0.000 0.988 87 E CA 0.524 56.829 56.400 -0.159 0.000 0.834 87 E CB -0.075 29.550 29.700 -0.126 0.000 0.772 87 E HN 0.269 nan 8.360 nan 0.000 0.479 88 D N 0.536 120.837 120.400 -0.165 0.000 2.123 88 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 88 D C 2.127 178.246 176.300 -0.302 0.000 0.976 88 D CA 0.580 54.446 54.000 -0.224 0.000 0.831 88 D CB -0.100 40.578 40.800 -0.203 0.000 0.974 88 D HN -0.003 nan 8.370 nan 0.000 0.469 89 V N 1.227 120.995 119.914 -0.243 0.000 2.343 89 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 89 V C 2.464 178.452 176.094 -0.176 0.000 1.051 89 V CA 1.513 63.682 62.300 -0.218 0.000 1.036 89 V CB -0.420 31.323 31.823 -0.134 0.000 0.654 89 V HN 0.171 nan 8.190 nan 0.000 0.451 90 K N 0.322 120.630 120.400 -0.153 0.000 2.057 90 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 90 K C 2.186 178.719 176.600 -0.113 0.000 1.049 90 K CA 1.557 57.773 56.287 -0.118 0.000 0.931 90 K CB -0.310 32.125 32.500 -0.107 0.000 0.714 90 K HN 0.427 nan 8.250 nan 0.000 0.440 91 A N 1.261 124.000 122.820 -0.135 0.000 1.902 91 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 91 A C 2.108 179.612 177.584 -0.133 0.000 1.181 91 A CA 1.265 53.230 52.037 -0.121 0.000 0.623 91 A CB -0.565 18.353 19.000 -0.136 0.000 0.818 91 A HN 0.313 nan 8.150 nan 0.000 0.443 92 L N -0.579 120.528 121.223 -0.193 0.000 2.017 92 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 92 L C 2.641 179.445 176.870 -0.109 0.000 1.073 92 L CA 1.996 56.723 54.840 -0.188 0.000 0.745 92 L CB -0.390 41.508 42.059 -0.267 0.000 0.894 92 L HN 0.463 nan 8.230 nan 0.000 0.432 93 K N 0.049 120.391 120.400 -0.097 0.000 2.026 93 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 93 K C 1.655 178.230 176.600 -0.040 0.000 1.048 93 K CA 1.819 58.071 56.287 -0.058 0.000 0.929 93 K CB -0.040 32.425 32.500 -0.058 0.000 0.713 93 K HN 0.224 nan 8.250 nan 0.000 0.439 94 D N 0.415 120.788 120.400 -0.045 0.000 2.218 94 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 94 D C 1.714 178.011 176.300 -0.004 0.000 0.976 94 D CA 1.211 55.197 54.000 -0.024 0.000 0.853 94 D CB 0.033 40.818 40.800 -0.025 0.000 0.939 94 D HN 0.367 nan 8.370 nan 0.000 0.481 95 M N -1.165 118.431 119.600 -0.007 0.000 2.541 95 M HA 0.133 4.612 4.480 -0.001 0.000 0.252 95 M C 1.133 177.460 176.300 0.044 0.000 1.125 95 M CA 0.575 55.895 55.300 0.033 0.000 1.091 95 M CB 0.700 33.299 32.600 -0.001 0.000 1.420 95 M HN 0.083 nan 8.290 nan 0.000 0.486 96 G N 1.055 109.864 108.800 0.014 0.000 2.143 96 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.248 96 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.248 96 G C 0.098 175.030 174.900 0.054 0.000 0.991 96 G CA -0.246 44.873 45.100 0.031 0.000 0.689 96 G HN 0.271 nan 8.290 nan 0.000 0.522 97 M N -0.362 119.247 119.600 0.015 0.000 2.245 97 M HA 0.256 4.735 4.480 -0.001 0.000 0.344 97 M C 1.411 177.738 176.300 0.045 0.000 1.170 97 M CA 0.295 55.612 55.300 0.028 0.000 1.135 97 M CB 0.805 33.366 32.600 -0.066 0.000 1.574 97 M HN -0.030 nan 8.290 nan 0.000 0.452 98 K N 1.341 121.796 120.400 0.092 0.000 2.361 98 K HA 0.281 4.600 4.320 -0.001 0.000 0.194 98 K C -0.247 176.370 176.600 0.028 0.000 1.032 98 K CA 0.340 56.676 56.287 0.081 0.000 1.048 98 K CB 0.571 33.155 32.500 0.140 0.000 0.842 98 K HN 0.449 nan 8.250 nan 0.000 0.526 99 V N 0.905 120.786 119.914 -0.055 0.000 2.925 99 V HA 0.273 4.392 4.120 -0.001 0.000 0.311 99 V C -1.627 174.357 176.094 -0.183 0.000 1.104 99 V CA -1.074 61.108 62.300 -0.197 0.000 0.954 99 V CB 2.392 33.852 31.823 -0.605 0.000 1.022 99 V HN 0.053 nan 8.190 nan 0.000 0.427 100 Y N 4.496 124.649 120.300 -0.245 0.000 2.326 100 Y HA 0.582 5.131 4.550 -0.001 0.000 0.329 100 Y C -0.249 175.601 175.900 -0.083 0.000 0.973 100 Y CA -1.424 56.587 58.100 -0.148 0.000 1.162 100 Y CB 1.288 39.744 38.460 -0.006 0.000 1.147 100 Y HN 0.669 nan 8.280 nan 0.000 0.456 101 R N 7.625 127.979 120.500 -0.244 0.000 2.229 101 R HA 0.516 4.855 4.340 -0.001 0.000 0.332 101 R C -1.644 174.439 176.300 -0.363 0.000 0.989 101 R CA -0.265 55.666 56.100 -0.282 0.000 0.842 101 R CB 0.200 30.427 30.300 -0.123 0.000 1.119 101 R HN 0.564 nan 8.270 nan 0.000 0.456 102 F N 0.820 120.445 119.950 -0.542 0.000 2.664 102 F HA 0.674 5.200 4.527 -0.001 0.000 0.329 102 F C -0.881 174.796 175.800 -0.205 0.000 1.090 102 F CA -1.154 56.557 58.000 -0.482 0.000 0.978 102 F CB 1.285 39.824 39.000 -0.767 0.000 1.378 102 F HN 0.378 nan 8.300 nan 0.000 0.495 103 S N 0.635 116.367 115.700 0.054 0.000 2.607 103 S HA 0.783 5.252 4.470 -0.001 0.000 0.303 103 S C -1.029 173.629 174.600 0.097 0.000 1.086 103 S CA -0.768 57.436 58.200 0.007 0.000 0.995 103 S CB 1.554 64.809 63.200 0.092 0.000 1.084 103 S HN 0.716 nan 8.310 nan 0.000 0.507 104 I N 2.066 122.621 120.570 -0.025 0.000 2.359 104 I HA 0.305 4.474 4.170 -0.001 0.000 0.294 104 I C 0.361 176.607 176.117 0.215 0.000 0.987 104 I CA -0.478 60.710 61.300 -0.187 0.000 1.225 104 I CB 1.900 39.718 38.000 -0.303 0.000 1.366 104 I HN 0.738 nan 8.210 nan 0.000 0.466 105 S N 6.314 122.222 115.700 0.348 0.000 2.422 105 S HA 0.010 4.479 4.470 -0.001 0.000 0.283 105 S C 0.796 175.623 174.600 0.379 0.000 1.163 105 S CA -0.392 58.054 58.200 0.411 0.000 1.054 105 S CB 0.205 63.665 63.200 0.433 0.000 0.967 105 S HN 0.686 nan 8.310 nan 0.000 0.499 106 W N 4.809 126.107 121.300 -0.003 0.000 2.335 106 W HA -0.173 4.487 4.660 -0.001 0.000 0.311 106 W C 2.289 178.662 176.519 -0.243 0.000 1.213 106 W CA 2.030 59.026 57.345 -0.583 0.000 1.274 106 W CB -1.262 27.795 29.460 -0.671 0.000 1.148 106 W HN 0.848 nan 8.180 nan 0.000 0.498 107 S N -0.145 115.657 115.700 0.170 0.000 2.474 107 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 107 S C 1.971 176.650 174.600 0.132 0.000 0.997 107 S CA 1.120 59.370 58.200 0.084 0.000 0.949 107 S CB -0.458 62.785 63.200 0.072 0.000 0.766 107 S HN 0.407 nan 8.310 nan 0.000 0.517 108 R N 0.445 121.068 120.500 0.205 0.000 2.173 108 R HA 0.312 4.652 4.340 -0.001 0.000 0.208 108 R C 1.861 178.310 176.300 0.249 0.000 1.035 108 R CA 0.762 56.979 56.100 0.194 0.000 1.004 108 R CB -0.076 30.373 30.300 0.249 0.000 0.917 108 R HN 0.478 nan 8.270 nan 0.000 0.462 109 I N 0.020 120.776 120.570 0.310 0.000 2.731 109 I HA -0.016 4.154 4.170 -0.001 0.000 0.260 109 I C 0.329 176.586 176.117 0.234 0.000 1.138 109 I CA 0.599 62.092 61.300 0.321 0.000 1.461 109 I CB 0.490 38.748 38.000 0.430 0.000 1.128 109 I HN 0.032 nan 8.210 nan 0.000 0.438 110 L N 1.425 122.782 121.223 0.224 0.000 2.470 110 L HA 0.275 4.614 4.340 -0.001 0.000 0.253 110 L C -1.924 175.006 176.870 0.101 0.000 1.163 110 L CA -1.304 53.648 54.840 0.186 0.000 0.932 110 L CB 1.482 43.713 42.059 0.286 0.000 1.213 110 L HN -0.186 nan 8.230 nan 0.000 0.485 111 P HA -0.180 nan 4.420 nan 0.000 0.217 111 P C 0.412 177.701 177.300 -0.018 0.000 1.148 111 P CA 1.371 64.484 63.100 0.021 0.000 0.834 111 P CB 0.230 31.942 31.700 0.019 0.000 0.783 112 D N -2.495 117.900 120.400 -0.008 0.000 2.388 112 D HA 0.165 4.805 4.640 -0.001 0.000 0.221 112 D C 1.658 177.918 176.300 -0.066 0.000 1.133 112 D CA 0.713 54.693 54.000 -0.034 0.000 0.831 112 D CB 0.209 41.006 40.800 -0.005 0.000 0.962 112 D HN 0.128 nan 8.370 nan 0.000 0.502 113 G N 0.931 109.669 108.800 -0.105 0.000 2.708 113 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.229 113 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.229 113 G C 0.751 175.760 174.900 0.181 0.000 1.236 113 G CA 0.833 45.828 45.100 -0.174 0.000 0.749 113 G HN 0.512 nan 8.290 nan 0.000 0.515 114 T N -1.008 113.622 114.554 0.126 0.000 2.858 114 T HA 0.749 5.098 4.350 -0.001 0.000 0.285 114 T C 0.891 175.656 174.700 0.107 0.000 1.052 114 T CA 1.633 63.830 62.100 0.161 0.000 1.009 114 T CB 1.096 70.048 68.868 0.140 0.000 1.241 114 T HN 2.433 nan 8.240 nan 0.000 0.542 115 G N 2.001 110.858 108.800 0.095 0.000 2.503 115 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.235 115 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.235 115 G C -0.639 174.301 174.900 0.068 0.000 1.179 115 G CA 0.198 45.339 45.100 0.069 0.000 0.944 115 G HN 0.910 nan 8.290 nan 0.000 0.580 116 K N 1.123 121.557 120.400 0.057 0.000 2.416 116 K HA 0.466 4.786 4.320 -0.001 0.000 0.283 116 K C 0.843 177.484 176.600 0.069 0.000 1.037 116 K CA 0.417 56.736 56.287 0.054 0.000 0.995 116 K CB 0.627 33.153 32.500 0.043 0.000 0.938 116 K HN 1.517 nan 8.250 nan 0.000 0.475 117 V N 2.262 122.218 119.914 0.070 0.000 2.614 117 V HA 0.283 4.402 4.120 -0.001 0.000 0.291 117 V C 0.038 176.185 176.094 0.089 0.000 1.049 117 V CA -0.878 61.476 62.300 0.090 0.000 1.038 117 V CB 1.177 33.044 31.823 0.074 0.000 0.980 117 V HN 0.815 nan 8.190 nan 0.000 0.481 118 N N 4.144 122.912 118.700 0.113 0.000 2.439 118 N HA 0.154 4.893 4.740 -0.001 0.000 0.243 118 N C 0.972 176.557 175.510 0.124 0.000 1.088 118 N CA -0.036 53.076 53.050 0.105 0.000 0.940 118 N CB 1.062 39.612 38.487 0.106 0.000 1.180 118 N HN 0.766 nan 8.380 nan 0.000 0.505 119 Q N 2.618 122.476 119.800 0.097 0.000 2.152 119 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 119 Q C 1.441 177.515 176.000 0.123 0.000 0.985 119 Q CA 1.780 57.643 55.803 0.100 0.000 0.863 119 Q CB -0.424 28.356 28.738 0.071 0.000 0.904 119 Q HN 0.795 nan 8.270 nan 0.000 0.422 120 A N 0.310 123.197 122.820 0.113 0.000 1.933 120 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 120 A C 2.317 180.010 177.584 0.182 0.000 1.175 120 A CA 1.784 53.897 52.037 0.126 0.000 0.628 120 A CB -0.914 18.149 19.000 0.105 0.000 0.814 120 A HN 0.466 nan 8.150 nan 0.000 0.444 121 G N -0.025 108.900 108.800 0.208 0.000 2.402 121 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 121 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 121 G C 1.524 176.675 174.900 0.418 0.000 1.162 121 G CA 1.040 46.322 45.100 0.303 0.000 0.777 121 G HN 0.472 nan 8.290 nan 0.000 0.539 122 I N 1.105 121.906 120.570 0.384 0.000 2.226 122 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 122 I C 2.216 178.557 176.117 0.373 0.000 1.100 122 I CA 1.177 62.756 61.300 0.465 0.000 1.374 122 I CB -0.206 37.940 38.000 0.243 0.000 1.057 122 I HN 0.062 nan 8.210 nan 0.000 0.413 123 D N 0.140 120.669 120.400 0.216 0.000 2.144 123 D HA -0.237 4.403 4.640 -0.001 0.000 0.199 123 D C 1.885 178.206 176.300 0.035 0.000 0.984 123 D CA 1.335 55.408 54.000 0.122 0.000 0.834 123 D CB -0.388 40.462 40.800 0.083 0.000 0.955 123 D HN 0.369 nan 8.370 nan 0.000 0.465 124 Y N 0.928 121.143 120.300 -0.142 0.000 2.089 124 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 124 Y C 2.059 177.649 175.900 -0.515 0.000 1.139 124 Y CA 1.507 59.343 58.100 -0.439 0.000 1.123 124 Y CB -0.850 37.301 38.460 -0.514 0.000 0.980 124 Y HN -0.066 nan 8.280 nan 0.000 0.493 125 Y N 0.441 120.516 120.300 -0.376 0.000 2.274 125 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 125 Y C 2.394 178.019 175.900 -0.459 0.000 1.145 125 Y CA 1.742 59.477 58.100 -0.609 0.000 1.203 125 Y CB -1.081 37.032 38.460 -0.578 0.000 0.984 125 Y HN 0.293 nan 8.280 nan 0.000 0.533 126 N N -0.095 118.597 118.700 -0.015 0.000 2.166 126 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 126 N C 1.665 177.117 175.510 -0.097 0.000 1.019 126 N CA 1.049 54.134 53.050 0.059 0.000 0.856 126 N CB -0.080 38.511 38.487 0.174 0.000 0.993 126 N HN 0.342 nan 8.380 nan 0.000 0.426 127 K N 0.523 120.788 120.400 -0.225 0.000 2.057 127 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 127 K C 1.944 178.375 176.600 -0.282 0.000 1.049 127 K CA 0.789 56.937 56.287 -0.231 0.000 0.931 127 K CB -0.195 32.119 32.500 -0.309 0.000 0.714 127 K HN 0.091 nan 8.250 nan 0.000 0.440 128 L N 1.647 122.509 121.223 -0.602 0.000 2.017 128 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 128 L C 1.921 178.635 176.870 -0.261 0.000 1.073 128 L CA 1.549 56.090 54.840 -0.499 0.000 0.745 128 L CB -0.300 41.246 42.059 -0.855 0.000 0.894 128 L HN 0.136 nan 8.230 nan 0.000 0.432 129 I N 0.024 120.456 120.570 -0.230 0.000 2.179 129 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 129 I C 2.061 178.158 176.117 -0.033 0.000 1.088 129 I CA 1.349 62.601 61.300 -0.080 0.000 1.357 129 I CB -0.582 37.396 38.000 -0.038 0.000 1.051 129 I HN 0.387 nan 8.210 nan 0.000 0.409 130 N N 0.117 118.798 118.700 -0.031 0.000 2.223 130 N HA -0.166 4.574 4.740 -0.001 0.000 0.185 130 N C 1.980 177.491 175.510 0.001 0.000 1.016 130 N CA 1.462 54.510 53.050 -0.002 0.000 0.863 130 N CB -0.373 38.117 38.487 0.006 0.000 0.983 130 N HN 0.243 nan 8.380 nan 0.000 0.429 131 S N 0.633 116.332 115.700 -0.000 0.000 2.368 131 S HA 0.073 4.543 4.470 -0.001 0.000 0.224 131 S C 2.005 176.604 174.600 -0.002 0.000 1.029 131 S CA 0.415 58.622 58.200 0.012 0.000 0.988 131 S CB -0.149 63.083 63.200 0.053 0.000 0.838 131 S HN 0.185 nan 8.310 nan 0.000 0.462 132 L N 0.964 122.185 121.223 -0.003 0.000 2.017 132 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 132 L C 2.413 179.293 176.870 0.015 0.000 1.073 132 L CA 1.473 56.320 54.840 0.012 0.000 0.745 132 L CB -0.569 41.521 42.059 0.052 0.000 0.894 132 L HN 0.357 nan 8.230 nan 0.000 0.432 133 I N -0.251 120.328 120.570 0.016 0.000 2.226 133 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 133 I C 1.977 178.101 176.117 0.012 0.000 1.100 133 I CA 1.175 62.485 61.300 0.016 0.000 1.374 133 I CB -0.450 37.559 38.000 0.015 0.000 1.057 133 I HN 0.297 nan 8.210 nan 0.000 0.413 134 D N 0.731 121.135 120.400 0.007 0.000 2.263 134 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 134 D C 1.309 177.609 176.300 0.000 0.000 0.971 134 D CA 0.997 54.999 54.000 0.004 0.000 0.867 134 D CB -0.301 40.500 40.800 0.001 0.000 0.929 134 D HN 0.397 nan 8.370 nan 0.000 0.492 135 N N 0.868 119.567 118.700 -0.002 0.000 2.251 135 N HA -0.044 4.695 4.740 -0.001 0.000 0.217 135 N C -0.394 175.117 175.510 0.002 0.000 1.124 135 N CA 0.059 53.105 53.050 -0.008 0.000 0.843 135 N CB 0.841 39.313 38.487 -0.024 0.000 1.024 135 N HN -0.013 nan 8.380 nan 0.000 0.501 136 D N 0.773 121.180 120.400 0.013 0.000 2.723 136 D HA -0.174 4.466 4.640 -0.001 0.000 0.236 136 D C -0.931 175.389 176.300 0.032 0.000 1.138 136 D CA 0.624 54.638 54.000 0.024 0.000 0.676 136 D CB -1.331 39.484 40.800 0.025 0.000 1.069 136 D HN 0.364 nan 8.370 nan 0.000 0.430 137 I N -0.011 120.578 120.570 0.031 0.000 2.433 137 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 137 I C 0.363 176.518 176.117 0.063 0.000 1.001 137 I CA -1.294 60.030 61.300 0.041 0.000 1.119 137 I CB 2.010 40.026 38.000 0.027 0.000 1.289 137 I HN -0.231 nan 8.210 nan 0.000 0.438 138 V N 7.918 127.880 119.914 0.079 0.000 2.461 138 V HA 0.265 4.384 4.120 -0.001 0.000 0.275 138 V C -2.035 174.140 176.094 0.135 0.000 1.047 138 V CA -1.470 60.892 62.300 0.104 0.000 0.955 138 V CB 0.973 32.898 31.823 0.169 0.000 0.988 138 V HN 0.567 nan 8.190 nan 0.000 0.471 139 P HA 0.286 nan 4.420 nan 0.000 0.293 139 P C -1.533 175.670 177.300 -0.162 0.000 1.300 139 P CA -0.392 62.736 63.100 0.046 0.000 0.792 139 P CB 0.614 32.357 31.700 0.072 0.000 0.925 140 Y N 2.182 122.237 120.300 -0.408 0.000 2.356 140 Y HA 0.265 4.814 4.550 -0.001 0.000 0.334 140 Y C 0.296 175.837 175.900 -0.598 0.000 0.958 140 Y CA -0.737 57.097 58.100 -0.443 0.000 1.196 140 Y CB 1.565 39.890 38.460 -0.224 0.000 1.137 140 Y HN 0.099 nan 8.280 nan 0.000 0.485 141 V N 3.643 123.136 119.914 -0.703 0.000 2.394 141 V HA 0.362 4.481 4.120 -0.001 0.000 0.282 141 V C 0.065 176.018 176.094 -0.236 0.000 1.031 141 V CA -0.746 61.092 62.300 -0.769 0.000 0.881 141 V CB 1.610 32.814 31.823 -1.031 0.000 0.982 141 V HN 0.705 nan 8.190 nan 0.000 0.451 142 T N 6.149 120.619 114.554 -0.141 0.000 2.744 142 T HA 0.443 4.792 4.350 -0.001 0.000 0.291 142 T C 1.334 176.061 174.700 0.045 0.000 0.957 142 T CA -0.175 61.979 62.100 0.090 0.000 1.002 142 T CB 1.041 69.982 68.868 0.122 0.000 0.919 142 T HN 0.433 nan 8.240 nan 0.000 0.468 143 I N 1.292 121.906 120.570 0.074 0.000 2.286 143 I HA 0.053 4.222 4.170 -0.001 0.000 0.245 143 I C 0.628 176.902 176.117 0.263 0.000 1.104 143 I CA 0.887 62.176 61.300 -0.018 0.000 1.397 143 I CB 0.212 38.039 38.000 -0.288 0.000 1.072 143 I HN 0.557 nan 8.210 nan 0.000 0.417 144 W N 0.893 122.222 121.300 0.049 0.000 2.781 144 W HA 0.383 5.042 4.660 -0.001 0.000 0.333 144 W C -0.407 176.195 176.519 0.138 0.000 1.047 144 W CA -0.562 56.898 57.345 0.191 0.000 1.236 144 W CB 0.775 30.303 29.460 0.114 0.000 1.394 144 W HN -0.098 nan 8.180 nan 0.000 0.466 145 H N 7.113 125.919 119.070 -0.439 0.000 2.439 145 H HA 0.137 4.692 4.556 -0.001 0.000 0.230 145 H C -0.360 174.407 175.328 -0.935 0.000 1.420 145 H CA -0.173 55.473 56.048 -0.671 0.000 1.305 145 H CB -0.188 29.364 29.762 -0.350 0.000 1.667 145 H HN 0.764 nan 8.280 nan 0.000 0.515 146 W N -0.382 119.741 121.300 -1.961 0.000 2.062 146 W HA -0.217 4.443 4.660 -0.001 0.000 0.257 146 W C 0.612 176.876 176.519 -0.426 0.000 1.024 146 W CA 0.624 57.181 57.345 -1.314 0.000 0.471 146 W CB -2.232 26.863 29.460 -0.607 0.000 2.039 146 W HN 0.439 nan 8.180 nan 0.000 1.321 147 D N 0.677 120.911 120.400 -0.277 0.000 2.490 147 D HA 0.074 4.714 4.640 -0.001 0.000 0.255 147 D C 0.642 177.165 176.300 0.373 0.000 1.248 147 D CA 0.749 54.847 54.000 0.163 0.000 0.887 147 D CB -0.064 40.844 40.800 0.180 0.000 0.978 147 D HN -0.057 nan 8.370 nan 0.000 0.491 148 T N 1.799 116.677 114.554 0.541 0.000 2.928 148 T HA 0.114 4.463 4.350 -0.001 0.000 0.305 148 T C -2.327 172.379 174.700 0.010 0.000 1.035 148 T CA -1.039 61.305 62.100 0.405 0.000 1.145 148 T CB 1.034 70.243 68.868 0.567 0.000 0.963 148 T HN 0.037 nan 8.240 nan 0.000 0.545 149 P HA 0.129 nan 4.420 nan 0.000 0.267 149 P C 0.527 177.687 177.300 -0.233 0.000 1.209 149 P CA -0.160 62.741 63.100 -0.330 0.000 0.763 149 P CB 0.565 31.896 31.700 -0.616 0.000 0.816 150 Q N 4.775 124.502 119.800 -0.122 0.000 2.297 150 Q HA -0.191 4.149 4.340 -0.001 0.000 0.208 150 Q C 1.831 177.714 176.000 -0.194 0.000 0.981 150 Q CA 2.074 57.793 55.803 -0.140 0.000 0.876 150 Q CB -0.964 27.724 28.738 -0.083 0.000 0.921 150 Q HN 0.501 nan 8.270 nan 0.000 0.446 151 A N -0.059 122.648 122.820 -0.188 0.000 1.933 151 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 151 A C 1.967 179.375 177.584 -0.293 0.000 1.175 151 A CA 1.465 53.387 52.037 -0.192 0.000 0.628 151 A CB -0.608 18.299 19.000 -0.154 0.000 0.814 151 A HN 0.461 nan 8.150 nan 0.000 0.444 152 L N -1.136 119.848 121.223 -0.399 0.000 2.179 152 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 152 L C 2.552 179.009 176.870 -0.688 0.000 1.096 152 L CA 0.750 55.192 54.840 -0.664 0.000 0.779 152 L CB -0.510 41.175 42.059 -0.622 0.000 0.922 152 L HN 0.300 nan 8.230 nan 0.000 0.443 153 E N 0.518 120.495 120.200 -0.373 0.000 2.072 153 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 153 E C 1.720 178.187 176.600 -0.222 0.000 0.985 153 E CA 1.170 57.434 56.400 -0.227 0.000 0.801 153 E CB -0.063 29.552 29.700 -0.143 0.000 0.750 153 E HN 0.443 nan 8.360 nan 0.000 0.452 154 D N 0.413 120.671 120.400 -0.235 0.000 2.097 154 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 154 D C 1.928 178.136 176.300 -0.153 0.000 0.984 154 D CA 0.929 54.827 54.000 -0.170 0.000 0.826 154 D CB -0.138 40.572 40.800 -0.149 0.000 0.973 154 D HN 0.133 nan 8.370 nan 0.000 0.460 155 K N -0.025 120.232 120.400 -0.237 0.000 2.026 155 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 155 K C 1.030 177.595 176.600 -0.058 0.000 1.048 155 K CA 1.339 57.523 56.287 -0.172 0.000 0.929 155 K CB 0.077 32.445 32.500 -0.220 0.000 0.713 155 K HN 0.320 nan 8.250 nan 0.000 0.439 156 Y N -3.654 116.629 120.300 -0.028 0.000 2.825 156 Y HA 0.428 4.978 4.550 -0.001 0.000 0.259 156 Y C 0.326 176.224 175.900 -0.004 0.000 1.113 156 Y CA -0.441 57.648 58.100 -0.019 0.000 1.241 156 Y CB 0.223 38.663 38.460 -0.033 0.000 1.331 156 Y HN 0.145 nan 8.280 nan 0.000 0.570 157 G N 0.349 109.182 108.800 0.056 0.000 2.132 157 G HA2 0.111 4.071 3.960 -0.001 0.000 0.228 157 G HA3 0.111 4.071 3.960 -0.001 0.000 0.228 157 G C 1.224 176.239 174.900 0.193 0.000 1.000 157 G CA 0.409 45.585 45.100 0.127 0.000 0.693 157 G HN 1.534 nan 8.290 nan 0.000 0.515 158 G N -0.145 108.692 108.800 0.063 0.000 2.651 158 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.315 158 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.315 158 G C 0.884 175.927 174.900 0.238 0.000 1.258 158 G CA 0.994 46.169 45.100 0.126 0.000 1.002 158 G HN 1.035 nan 8.290 nan 0.000 0.551 159 F N 1.234 121.376 119.950 0.321 0.000 2.722 159 F HA 0.243 4.770 4.527 -0.001 0.000 0.298 159 F C 2.493 178.454 175.800 0.268 0.000 1.175 159 F CA 0.831 58.998 58.000 0.279 0.000 1.462 159 F CB -0.011 39.176 39.000 0.313 0.000 1.111 159 F HN 0.156 nan 8.300 nan 0.000 0.592 160 L N -1.064 120.344 121.223 0.309 0.000 2.558 160 L HA 0.042 4.381 4.340 -0.001 0.000 0.225 160 L C 0.288 177.306 176.870 0.248 0.000 1.128 160 L CA 0.182 55.153 54.840 0.219 0.000 0.868 160 L CB -0.350 41.763 42.059 0.090 0.000 1.006 160 L HN 0.020 nan 8.230 nan 0.000 0.454 161 N N -0.727 118.029 118.700 0.095 0.000 2.314 161 N HA 0.212 4.952 4.740 -0.001 0.000 0.304 161 N C 0.980 176.110 175.510 -0.633 0.000 1.073 161 N CA -0.609 52.351 53.050 -0.150 0.000 0.822 161 N CB 1.201 39.620 38.487 -0.112 0.000 1.280 161 N HN -0.186 nan 8.380 nan 0.000 0.489 162 R N 1.071 121.200 120.500 -0.618 0.000 2.200 162 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 162 R C 1.096 177.119 176.300 -0.461 0.000 1.127 162 R CA 0.977 56.713 56.100 -0.607 0.000 0.989 162 R CB -0.176 30.000 30.300 -0.207 0.000 0.869 162 R HN 0.670 nan 8.270 nan 0.000 0.459 163 Q N 1.108 120.562 119.800 -0.576 0.000 2.291 163 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 163 Q C 1.726 177.466 176.000 -0.434 0.000 0.976 163 Q CA 0.971 56.417 55.803 -0.594 0.000 0.875 163 Q CB -0.355 27.760 28.738 -1.038 0.000 0.927 163 Q HN 0.228 nan 8.270 nan 0.000 0.450 164 I N -0.895 119.416 120.570 -0.433 0.000 2.454 164 I HA -0.197 3.973 4.170 -0.001 0.000 0.254 164 I C 1.615 177.712 176.117 -0.034 0.000 1.156 164 I CA 0.741 61.937 61.300 -0.173 0.000 1.433 164 I CB -0.151 37.574 38.000 -0.457 0.000 1.082 164 I HN 0.060 nan 8.210 nan 0.000 0.432 165 V N 0.358 120.232 119.914 -0.068 0.000 2.237 165 V HA -0.325 3.794 4.120 -0.001 0.000 0.245 165 V C 2.242 178.418 176.094 0.137 0.000 1.046 165 V CA 2.409 64.753 62.300 0.074 0.000 1.007 165 V CB -0.844 31.008 31.823 0.048 0.000 0.638 165 V HN 0.465 nan 8.190 nan 0.000 0.445 166 D N -0.429 120.012 120.400 0.069 0.000 2.149 166 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 166 D C 1.729 178.103 176.300 0.123 0.000 0.972 166 D CA 1.026 55.074 54.000 0.081 0.000 0.835 166 D CB -0.108 40.716 40.800 0.040 0.000 0.966 166 D HN 0.393 nan 8.370 nan 0.000 0.476 167 D N -0.876 119.631 120.400 0.178 0.000 2.117 167 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 167 D C 1.618 178.132 176.300 0.357 0.000 0.987 167 D CA 0.770 54.953 54.000 0.306 0.000 0.829 167 D CB -0.485 40.557 40.800 0.404 0.000 0.961 167 D HN 0.371 nan 8.370 nan 0.000 0.460 168 Y N 1.682 122.115 120.300 0.223 0.000 2.200 168 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 168 Y C 2.198 178.015 175.900 -0.137 0.000 1.137 168 Y CA 1.704 59.784 58.100 -0.033 0.000 1.163 168 Y CB -0.023 38.506 38.460 0.116 0.000 0.988 168 Y HN -0.186 nan 8.280 nan 0.000 0.518 169 K N -0.287 120.108 120.400 -0.010 0.000 2.063 169 K HA -0.244 4.075 4.320 -0.001 0.000 0.208 169 K C 1.933 178.384 176.600 -0.249 0.000 1.048 169 K CA 1.905 58.121 56.287 -0.118 0.000 0.928 169 K CB -0.096 32.430 32.500 0.043 0.000 0.713 169 K HN 0.353 nan 8.250 nan 0.000 0.442 170 Q N -0.220 119.502 119.800 -0.130 0.000 2.167 170 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 170 Q C 1.905 177.780 176.000 -0.208 0.000 0.970 170 Q CA 1.338 57.073 55.803 -0.113 0.000 0.855 170 Q CB -0.349 28.395 28.738 0.010 0.000 0.911 170 Q HN 0.489 nan 8.270 nan 0.000 0.438 171 F N 1.121 120.764 119.950 -0.511 0.000 2.113 171 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 171 F C 2.156 177.440 175.800 -0.861 0.000 1.103 171 F CA 1.146 58.710 58.000 -0.726 0.000 1.248 171 F CB -0.016 38.150 39.000 -1.391 0.000 0.999 171 F HN 0.067 nan 8.300 nan 0.000 0.475 172 A N 0.359 122.331 122.820 -1.414 0.000 1.908 172 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 172 A C 2.111 178.655 177.584 -1.734 0.000 1.181 172 A CA 2.008 52.986 52.037 -1.766 0.000 0.627 172 A CB -1.141 16.945 19.000 -1.523 0.000 0.818 172 A HN 0.654 nan 8.150 nan 0.000 0.445 173 E N -0.283 119.314 120.200 -1.005 0.000 2.110 173 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 173 E C 1.798 178.012 176.600 -0.643 0.000 0.988 173 E CA 1.431 57.417 56.400 -0.690 0.000 0.804 173 E CB -0.171 29.375 29.700 -0.258 0.000 0.745 173 E HN 0.313 nan 8.360 nan 0.000 0.458 174 V N 0.431 120.036 119.914 -0.516 0.000 2.343 174 V HA -0.348 3.772 4.120 -0.001 0.000 0.247 174 V C 2.485 178.291 176.094 -0.480 0.000 1.051 174 V CA 1.709 63.793 62.300 -0.360 0.000 1.036 174 V CB -0.470 31.255 31.823 -0.163 0.000 0.654 174 V HN 0.570 nan 8.190 nan 0.000 0.451 175 C N -0.399 118.514 119.300 -0.645 0.000 2.432 175 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 175 C C 2.512 177.300 174.990 -0.337 0.000 1.249 175 C CA 0.578 59.338 59.018 -0.431 0.000 1.725 175 C CB -1.254 26.134 27.740 -0.587 0.000 2.028 175 C HN 0.528 nan 8.230 nan 0.000 0.477 176 F N 1.752 121.301 119.950 -0.668 0.000 2.102 176 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 176 F C 2.355 177.880 175.800 -0.458 0.000 1.105 176 F CA 1.185 58.781 58.000 -0.673 0.000 1.239 176 F CB -1.231 37.081 39.000 -1.148 0.000 0.991 176 F HN 0.260 nan 8.300 nan 0.000 0.474 177 K N 0.016 120.194 120.400 -0.371 0.000 2.057 177 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 177 K C 1.680 178.188 176.600 -0.154 0.000 1.049 177 K CA 1.864 58.057 56.287 -0.156 0.000 0.931 177 K CB -0.432 31.995 32.500 -0.121 0.000 0.714 177 K HN 0.284 nan 8.250 nan 0.000 0.440 178 N N -0.643 117.835 118.700 -0.371 0.000 2.368 178 N HA -0.014 4.725 4.740 -0.001 0.000 0.176 178 N C 0.884 176.125 175.510 -0.448 0.000 1.021 178 N CA 0.828 53.551 53.050 -0.545 0.000 0.888 178 N CB 0.219 38.108 38.487 -0.995 0.000 0.995 178 N HN 0.059 nan 8.380 nan 0.000 0.437 179 F N -1.397 118.647 119.950 0.157 0.000 2.746 179 F HA 0.445 4.971 4.527 -0.001 0.000 0.313 179 F C 2.143 178.097 175.800 0.257 0.000 1.095 179 F CA -0.515 57.599 58.000 0.191 0.000 1.224 179 F CB -0.588 38.535 39.000 0.206 0.000 1.060 179 F HN -0.085 nan 8.300 nan 0.000 0.584 180 G N 1.007 110.096 108.800 0.482 0.000 2.501 180 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 180 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 180 G C 1.382 176.434 174.900 0.254 0.000 1.114 180 G CA 1.308 46.704 45.100 0.493 0.000 0.757 180 G HN 0.458 nan 8.290 nan 0.000 0.559 181 D N 0.212 120.710 120.400 0.164 0.000 2.269 181 D HA -0.028 4.611 4.640 -0.001 0.000 0.208 181 D C 2.186 178.513 176.300 0.045 0.000 0.963 181 D CA 0.589 54.629 54.000 0.067 0.000 0.864 181 D CB -0.103 40.727 40.800 0.050 0.000 0.936 181 D HN 0.317 nan 8.370 nan 0.000 0.505 182 R N -0.223 120.324 120.500 0.079 0.000 2.276 182 R HA 0.255 4.594 4.340 -0.001 0.000 0.195 182 R C 0.281 176.564 176.300 -0.028 0.000 0.908 182 R CA -0.019 56.099 56.100 0.029 0.000 1.083 182 R CB 0.779 31.106 30.300 0.045 0.000 1.182 182 R HN -0.065 nan 8.270 nan 0.000 0.608 183 V N 2.831 122.717 119.914 -0.047 0.000 2.432 183 V HA 0.145 4.264 4.120 -0.001 0.000 0.271 183 V C 0.476 176.422 176.094 -0.246 0.000 1.046 183 V CA 0.154 62.264 62.300 -0.316 0.000 0.945 183 V CB 1.460 32.871 31.823 -0.687 0.000 0.992 183 V HN 0.174 nan 8.190 nan 0.000 0.471 184 K N 2.982 123.183 120.400 -0.331 0.000 2.413 184 K HA 0.328 4.648 4.320 -0.001 0.000 0.204 184 K C -0.180 176.235 176.600 -0.308 0.000 1.041 184 K CA -0.034 56.164 56.287 -0.149 0.000 1.082 184 K CB 0.523 32.973 32.500 -0.084 0.000 0.871 184 K HN 0.550 nan 8.250 nan 0.000 0.535 185 N N 0.383 118.621 118.700 -0.769 0.000 2.480 185 N HA 0.244 4.983 4.740 -0.001 0.000 0.289 185 N C -1.322 173.543 175.510 -1.074 0.000 1.073 185 N CA -0.343 52.149 53.050 -0.931 0.000 0.885 185 N CB 1.257 38.773 38.487 -1.618 0.000 1.421 185 N HN -0.089 nan 8.380 nan 0.000 0.503 186 W N 1.418 122.265 121.300 -0.755 0.000 2.882 186 W HA 0.597 5.256 4.660 -0.001 0.000 0.345 186 W C -0.719 175.316 176.519 -0.806 0.000 1.125 186 W CA -0.632 56.319 57.345 -0.657 0.000 1.167 186 W CB 1.099 30.275 29.460 -0.473 0.000 1.431 186 W HN 0.266 nan 8.180 nan 0.000 0.543 187 F N 1.107 121.112 119.950 0.093 0.000 2.499 187 F HA 0.235 4.762 4.527 -0.001 0.000 0.333 187 F C 1.440 177.272 175.800 0.054 0.000 1.138 187 F CA -0.814 57.215 58.000 0.048 0.000 0.945 187 F CB 1.936 40.939 39.000 0.005 0.000 1.181 187 F HN 0.452 nan 8.300 nan 0.000 0.435 188 T N -0.354 114.346 114.554 0.244 0.000 2.708 188 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 188 T C 0.265 174.865 174.700 -0.167 0.000 1.037 188 T CA 1.266 63.447 62.100 0.136 0.000 1.146 188 T CB -0.138 68.998 68.868 0.447 0.000 0.865 188 T HN 0.213 nan 8.240 nan 0.000 0.435 189 F N 1.007 121.034 119.950 0.130 0.000 2.588 189 F HA 0.596 5.123 4.527 -0.001 0.000 0.314 189 F C -0.282 175.498 175.800 -0.033 0.000 1.069 189 F CA -1.645 56.421 58.000 0.110 0.000 0.931 189 F CB 1.822 40.747 39.000 -0.124 0.000 1.260 189 F HN 0.023 nan 8.300 nan 0.000 0.465 190 N N 0.846 119.633 118.700 0.144 0.000 2.392 190 N HA 0.273 5.012 4.740 -0.001 0.000 0.283 190 N C -1.202 174.286 175.510 -0.038 0.000 1.003 190 N CA -0.297 52.630 53.050 -0.206 0.000 0.892 190 N CB 0.826 38.840 38.487 -0.788 0.000 1.193 190 N HN 0.638 nan 8.380 nan 0.000 0.487 191 E N 1.808 121.960 120.200 -0.081 0.000 2.197 191 E HA -0.178 4.171 4.350 -0.001 0.000 0.184 191 E C -1.739 174.846 176.600 -0.026 0.000 1.439 191 E CA 0.062 56.486 56.400 0.040 0.000 0.688 191 E CB -0.551 29.278 29.700 0.216 0.000 1.090 191 E HN 0.663 nan 8.360 nan 0.000 0.341 192 P HA -0.243 nan 4.420 nan 0.000 0.216 192 P C 1.314 178.157 177.300 -0.762 0.000 1.150 192 P CA 1.488 64.094 63.100 -0.822 0.000 0.837 192 P CB -0.078 30.495 31.700 -1.879 0.000 0.786 193 H N 0.227 118.952 119.070 -0.576 0.000 2.326 193 H HA -0.061 4.494 4.556 -0.001 0.000 0.301 193 H C 1.395 176.552 175.328 -0.284 0.000 1.081 193 H CA 2.106 57.980 56.048 -0.291 0.000 1.334 193 H CB -0.611 29.189 29.762 0.062 0.000 1.385 193 H HN -0.017 nan 8.280 nan 0.000 0.504 194 T N 0.787 115.186 114.554 -0.259 0.000 2.684 194 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 194 T C 1.766 176.053 174.700 -0.690 0.000 1.036 194 T CA 1.652 63.436 62.100 -0.528 0.000 1.148 194 T CB -0.831 67.921 68.868 -0.192 0.000 0.863 194 T HN 0.463 nan 8.240 nan 0.000 0.436 195 Y N 1.263 121.126 120.300 -0.729 0.000 2.097 195 Y HA -0.257 4.293 4.550 -0.001 0.000 0.282 195 Y C 2.581 178.200 175.900 -0.468 0.000 1.152 195 Y CA 0.948 58.556 58.100 -0.820 0.000 1.136 195 Y CB -0.926 37.133 38.460 -0.669 0.000 0.975 195 Y HN 0.231 nan 8.280 nan 0.000 0.498 196 C N -0.624 118.410 119.300 -0.443 0.000 2.429 196 C HA -0.193 4.266 4.460 -0.001 0.000 0.277 196 C C 3.017 177.830 174.990 -0.295 0.000 1.262 196 C CA 1.024 59.845 59.018 -0.329 0.000 1.733 196 C CB -1.712 25.905 27.740 -0.205 0.000 2.010 196 C HN 0.802 nan 8.230 nan 0.000 0.483 197 C N 0.057 119.109 119.300 -0.413 0.000 2.453 197 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 197 C C 2.412 177.237 174.990 -0.275 0.000 1.262 197 C CA 0.916 59.711 59.018 -0.372 0.000 1.718 197 C CB -1.400 25.956 27.740 -0.641 0.000 2.031 197 C HN 0.564 nan 8.230 nan 0.000 0.480 198 F N 1.147 120.792 119.950 -0.509 0.000 2.416 198 F HA 0.029 4.555 4.527 -0.001 0.000 0.296 198 F C 2.571 178.006 175.800 -0.608 0.000 1.099 198 F CA 0.893 58.525 58.000 -0.614 0.000 1.427 198 F CB -1.172 37.227 39.000 -1.001 0.000 1.079 198 F HN 0.113 nan 8.300 nan 0.000 0.536 199 S N -1.771 113.612 115.700 -0.527 0.000 2.458 199 S HA -0.036 4.433 4.470 -0.001 0.000 0.223 199 S C 1.102 175.163 174.600 -0.897 0.000 1.019 199 S CA 0.650 58.372 58.200 -0.796 0.000 0.937 199 S CB -0.115 62.379 63.200 -1.177 0.000 0.788 199 S HN 0.362 nan 8.310 nan 0.000 0.511 200 Y N 0.081 120.156 120.300 -0.375 0.000 2.432 200 Y HA 0.392 4.941 4.550 -0.001 0.000 0.252 200 Y C 2.022 177.805 175.900 -0.195 0.000 1.097 200 Y CA -0.240 57.706 58.100 -0.256 0.000 1.250 200 Y CB -0.121 38.194 38.460 -0.241 0.000 1.245 200 Y HN 0.241 nan 8.280 nan 0.000 0.522 201 G N 0.077 108.829 108.800 -0.079 0.000 2.724 201 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.217 201 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.217 201 G C 1.257 176.115 174.900 -0.071 0.000 1.251 201 G CA 0.264 45.322 45.100 -0.071 0.000 0.867 201 G HN 0.261 nan 8.290 nan 0.000 0.590 202 E N 0.108 120.271 120.200 -0.062 0.000 2.299 202 E HA 0.186 4.535 4.350 -0.001 0.000 0.193 202 E C 1.695 178.218 176.600 -0.129 0.000 0.998 202 E CA 0.324 56.681 56.400 -0.071 0.000 0.851 202 E CB 0.130 29.806 29.700 -0.040 0.000 0.795 202 E HN 0.479 nan 8.360 nan 0.000 0.492 203 G N 2.335 111.024 108.800 -0.185 0.000 2.160 203 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 203 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 203 G C 0.875 175.635 174.900 -0.234 0.000 1.008 203 G CA 0.653 45.605 45.100 -0.247 0.000 0.724 203 G HN 0.467 nan 8.290 nan 0.000 0.514 204 I N -3.318 117.104 120.570 -0.247 0.000 3.251 204 I HA 0.326 4.495 4.170 -0.001 0.000 0.277 204 I C 0.913 177.005 176.117 -0.042 0.000 1.268 204 I CA 0.148 61.356 61.300 -0.154 0.000 1.449 204 I CB -0.113 37.706 38.000 -0.301 0.000 1.083 204 I HN 0.335 nan 8.210 nan 0.000 0.464 205 H N 1.110 119.903 119.070 -0.461 0.000 2.670 205 H HA 0.689 5.245 4.556 -0.001 0.000 0.361 205 H C -0.024 174.488 175.328 -1.361 0.000 1.169 205 H CA -1.082 54.564 56.048 -0.669 0.000 1.198 205 H CB 1.763 31.350 29.762 -0.292 0.000 1.700 205 H HN 0.243 nan 8.280 nan 0.000 0.542 206 A N 2.727 124.344 122.820 -2.006 0.000 2.531 206 A HA 0.024 4.343 4.320 -0.001 0.000 0.236 206 A C -1.500 175.549 177.584 -0.892 0.000 1.062 206 A CA -0.897 50.097 52.037 -1.739 0.000 0.760 206 A CB -0.110 17.760 19.000 -1.884 0.000 0.995 206 A HN 0.614 nan 8.150 nan 0.000 0.501 207 P HA 0.046 nan 4.420 nan 0.000 0.242 207 P C 0.765 177.803 177.300 -0.436 0.000 1.197 207 P CA 1.063 63.889 63.100 -0.456 0.000 0.765 207 P CB -0.102 31.466 31.700 -0.220 0.000 0.936 208 G N 0.693 109.081 108.800 -0.687 0.000 2.291 208 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.271 208 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.271 208 G C -0.226 174.505 174.900 -0.282 0.000 1.099 208 G CA -0.468 44.371 45.100 -0.434 0.000 0.919 208 G HN 0.371 nan 8.290 nan 0.000 0.496 209 R N -0.802 119.498 120.500 -0.332 0.000 2.604 209 R HA 0.832 5.171 4.340 -0.001 0.000 0.287 209 R C 0.595 176.817 176.300 -0.130 0.000 0.970 209 R CA 0.030 56.024 56.100 -0.176 0.000 0.946 209 R CB 1.604 31.859 30.300 -0.076 0.000 1.127 209 R HN 0.901 nan 8.270 nan 0.000 0.473 210 c N -1.671 116.884 118.600 -0.075 0.000 3.295 210 c HA 0.520 5.090 4.570 -0.001 0.000 0.341 210 c C -0.131 173.934 174.090 -0.040 0.000 1.418 210 c CA -1.127 55.165 56.329 -0.060 0.000 1.240 210 c CB 1.304 43.766 42.510 -0.081 0.000 1.562 210 c HN 0.737 nan 8.230 nan 0.000 0.457 211 S N 2.284 117.961 115.700 -0.039 0.000 2.579 211 S HA 0.430 4.900 4.470 -0.001 0.000 0.275 211 S C -2.452 172.126 174.600 -0.036 0.000 1.345 211 S CA 0.062 58.241 58.200 -0.034 0.000 1.031 211 S CB 0.072 63.249 63.200 -0.039 0.000 0.892 211 S HN 0.725 nan 8.310 nan 0.000 0.529 212 P HA 0.175 nan 4.420 nan 0.000 0.266 212 P C 0.973 178.253 177.300 -0.033 0.000 1.195 212 P CA 1.007 64.090 63.100 -0.029 0.000 0.768 212 P CB 0.267 31.953 31.700 -0.023 0.000 0.838 213 G N 1.313 110.093 108.800 -0.033 0.000 2.234 213 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 213 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 213 G C 0.225 175.102 174.900 -0.039 0.000 0.997 213 G CA -0.167 44.913 45.100 -0.034 0.000 0.623 213 G HN 0.442 nan 8.290 nan 0.000 0.514 214 M N 0.668 120.242 119.600 -0.044 0.000 2.283 214 M HA 0.448 4.927 4.480 -0.001 0.000 0.314 214 M C -0.167 176.101 176.300 -0.053 0.000 1.153 214 M CA -0.438 54.832 55.300 -0.049 0.000 1.084 214 M CB 0.843 33.410 32.600 -0.054 0.000 1.468 214 M HN 0.094 nan 8.290 nan 0.000 0.474 215 D N 1.897 122.264 120.400 -0.055 0.000 2.468 215 D HA 0.377 5.016 4.640 -0.001 0.000 0.218 215 D C -1.308 174.950 176.300 -0.070 0.000 1.155 215 D CA -0.306 53.659 54.000 -0.058 0.000 0.924 215 D CB 0.165 40.935 40.800 -0.049 0.000 1.029 215 D HN 0.660 nan 8.370 nan 0.000 0.515 216 c N 0.983 119.532 118.600 -0.086 0.000 3.318 216 c HA 0.857 5.426 4.570 -0.001 0.000 0.322 216 c C 1.867 175.862 174.090 -0.160 0.000 1.398 216 c CA -0.156 56.110 56.329 -0.105 0.000 1.339 216 c CB 1.023 43.463 42.510 -0.116 0.000 1.668 216 c HN 0.417 nan 8.230 nan 0.000 0.462 217 A N 0.447 123.126 122.820 -0.235 0.000 1.892 217 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 217 A C 1.177 178.486 177.584 -0.458 0.000 1.188 217 A CA 2.490 54.200 52.037 -0.544 0.000 0.631 217 A CB -0.612 17.774 19.000 -1.024 0.000 0.822 217 A HN 2.034 nan 8.150 nan 0.000 0.447 218 V N 1.594 121.335 119.914 -0.288 0.000 2.320 218 V HA 0.349 4.469 4.120 -0.001 0.000 0.268 218 V C -2.609 173.430 176.094 -0.092 0.000 1.021 218 V CA -1.845 60.365 62.300 -0.150 0.000 0.813 218 V CB 1.748 33.521 31.823 -0.083 0.000 1.054 218 V HN 0.309 nan 8.190 nan 0.000 0.444 219 P HA 0.169 nan 4.420 nan 0.000 0.228 219 P C 0.083 177.365 177.300 -0.031 0.000 1.748 219 P CA 0.153 63.220 63.100 -0.054 0.000 0.909 219 P CB -0.336 31.332 31.700 -0.054 0.000 1.882 220 E N -0.535 119.654 120.200 -0.019 0.000 2.887 220 E HA 0.339 4.688 4.350 -0.001 0.000 0.206 220 E C 0.454 177.059 176.600 0.009 0.000 0.983 220 E CA -0.674 55.724 56.400 -0.003 0.000 1.141 220 E CB 0.281 29.985 29.700 0.007 0.000 1.061 220 E HN 0.107 nan 8.360 nan 0.000 0.468 221 G N 0.733 109.538 108.800 0.007 0.000 3.019 221 G HA2 0.296 4.255 3.960 -0.001 0.000 0.152 221 G HA3 0.296 4.255 3.960 -0.001 0.000 0.152 221 G C -0.937 173.969 174.900 0.010 0.000 1.320 221 G CA -0.156 44.960 45.100 0.027 0.000 1.013 221 G HN 0.121 nan 8.290 nan 0.000 0.593 222 D N -1.494 118.913 120.400 0.012 0.000 2.354 222 D HA 0.249 4.889 4.640 -0.001 0.000 0.230 222 D C 0.646 176.939 176.300 -0.012 0.000 1.361 222 D CA -0.455 53.542 54.000 -0.005 0.000 0.992 222 D CB 1.330 42.127 40.800 -0.005 0.000 1.409 222 D HN 0.062 nan 8.370 nan 0.000 0.573 223 S N 2.299 117.984 115.700 -0.025 0.000 2.507 223 S HA -0.006 4.464 4.470 -0.001 0.000 0.235 223 S C 1.777 176.345 174.600 -0.053 0.000 0.988 223 S CA 0.450 58.624 58.200 -0.042 0.000 0.944 223 S CB 0.191 63.361 63.200 -0.050 0.000 0.762 223 S HN 0.596 nan 8.310 nan 0.000 0.526 224 L N -0.292 120.919 121.223 -0.020 0.000 2.640 224 L HA 0.279 4.619 4.340 -0.001 0.000 0.230 224 L C 2.089 179.030 176.870 0.118 0.000 1.123 224 L CA 0.252 55.116 54.840 0.040 0.000 0.900 224 L CB 0.070 42.142 42.059 0.021 0.000 1.146 224 L HN 0.145 nan 8.230 nan 0.000 0.484 225 R N -0.935 119.591 120.500 0.043 0.000 2.622 225 R HA 0.097 4.436 4.340 -0.001 0.000 0.180 225 R C 1.650 177.946 176.300 -0.007 0.000 0.813 225 R CA -0.072 56.071 56.100 0.072 0.000 1.049 225 R CB 0.237 30.550 30.300 0.022 0.000 1.438 225 R HN 0.142 nan 8.270 nan 0.000 0.636 226 E N 1.430 121.593 120.200 -0.061 0.000 2.118 226 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 226 E C -1.129 175.322 176.600 -0.249 0.000 0.992 226 E CA 1.166 57.472 56.400 -0.157 0.000 0.804 226 E CB -0.662 28.981 29.700 -0.095 0.000 0.741 226 E HN 0.221 nan 8.360 nan 0.000 0.458 227 P HA -0.159 nan 4.420 nan 0.000 0.217 227 P C 0.785 178.048 177.300 -0.061 0.000 1.150 227 P CA 1.206 64.202 63.100 -0.174 0.000 0.832 227 P CB -0.071 31.472 31.700 -0.263 0.000 0.787 228 Y N -1.070 119.300 120.300 0.116 0.000 2.263 228 Y HA -0.086 4.463 4.550 -0.001 0.000 0.292 228 Y C 2.460 178.371 175.900 0.019 0.000 1.130 228 Y CA 1.193 59.351 58.100 0.097 0.000 1.179 228 Y CB -1.828 36.546 38.460 -0.143 0.000 0.998 228 Y HN -0.080 nan 8.280 nan 0.000 0.532 229 T N 0.037 114.607 114.554 0.026 0.000 2.708 229 T HA -0.195 4.154 4.350 -0.001 0.000 0.266 229 T C 2.290 176.908 174.700 -0.136 0.000 1.037 229 T CA 1.444 63.471 62.100 -0.122 0.000 1.146 229 T CB -0.638 68.156 68.868 -0.125 0.000 0.865 229 T HN 0.419 nan 8.240 nan 0.000 0.435 230 A N 1.415 124.179 122.820 -0.093 0.000 1.902 230 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 230 A C 2.635 180.312 177.584 0.154 0.000 1.181 230 A CA 1.915 53.972 52.037 0.033 0.000 0.623 230 A CB -1.387 17.505 19.000 -0.180 0.000 0.818 230 A HN 0.515 nan 8.150 nan 0.000 0.443 231 G N -1.862 107.070 108.800 0.219 0.000 2.422 231 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 231 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 231 G C 1.602 176.759 174.900 0.430 0.000 1.146 231 G CA 1.121 46.467 45.100 0.409 0.000 0.769 231 G HN 0.719 nan 8.290 nan 0.000 0.547 232 H N -0.140 119.064 119.070 0.224 0.000 2.357 232 H HA -0.082 4.474 4.556 -0.001 0.000 0.301 232 H C 2.356 177.780 175.328 0.160 0.000 1.082 232 H CA 1.460 57.615 56.048 0.177 0.000 1.342 232 H CB 0.097 29.819 29.762 -0.068 0.000 1.389 232 H HN 0.340 nan 8.280 nan 0.000 0.511 233 H N 0.181 119.404 119.070 0.255 0.000 2.423 233 H HA -0.059 4.496 4.556 -0.001 0.000 0.297 233 H C 2.666 178.038 175.328 0.074 0.000 1.075 233 H CA 0.808 56.962 56.048 0.177 0.000 1.342 233 H CB -0.109 29.783 29.762 0.216 0.000 1.395 233 H HN 0.398 nan 8.280 nan 0.000 0.530 234 I N 0.385 120.984 120.570 0.050 0.000 2.179 234 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 234 I C 2.297 178.118 176.117 -0.493 0.000 1.088 234 I CA 0.987 61.943 61.300 -0.574 0.000 1.357 234 I CB -0.216 37.243 38.000 -0.902 0.000 1.051 234 I HN 0.121 nan 8.210 nan 0.000 0.409 235 L N 0.033 121.192 121.223 -0.107 0.000 2.046 235 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 235 L C 2.487 179.387 176.870 0.050 0.000 1.077 235 L CA 1.266 56.111 54.840 0.009 0.000 0.747 235 L CB -0.439 41.706 42.059 0.144 0.000 0.896 235 L HN 0.267 nan 8.230 nan 0.000 0.432 236 L N -0.677 120.590 121.223 0.074 0.000 2.093 236 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 236 L C 2.848 179.792 176.870 0.123 0.000 1.085 236 L CA 1.052 55.957 54.840 0.108 0.000 0.755 236 L CB -0.721 41.438 42.059 0.166 0.000 0.904 236 L HN 0.239 nan 8.230 nan 0.000 0.435 237 A N -0.386 122.507 122.820 0.123 0.000 1.898 237 A HA -0.284 4.036 4.320 -0.001 0.000 0.216 237 A C 2.113 179.872 177.584 0.291 0.000 1.181 237 A CA 1.845 54.007 52.037 0.208 0.000 0.620 237 A CB -0.806 18.294 19.000 0.166 0.000 0.819 237 A HN 0.543 nan 8.150 nan 0.000 0.442 238 H N 0.180 119.335 119.070 0.142 0.000 2.319 238 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 238 H C 2.122 177.550 175.328 0.168 0.000 1.092 238 H CA 2.249 58.446 56.048 0.248 0.000 1.302 238 H CB -0.340 29.483 29.762 0.102 0.000 1.373 238 H HN 0.363 nan 8.280 nan 0.000 0.497 239 A N 0.909 123.747 122.820 0.031 0.000 1.908 239 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 239 A C 2.300 179.872 177.584 -0.020 0.000 1.181 239 A CA 1.861 53.870 52.037 -0.047 0.000 0.627 239 A CB -0.380 18.623 19.000 0.004 0.000 0.818 239 A HN 0.549 nan 8.150 nan 0.000 0.445 240 E N -0.126 120.108 120.200 0.057 0.000 2.072 240 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 240 E C 2.351 179.005 176.600 0.089 0.000 0.985 240 E CA 1.227 57.673 56.400 0.077 0.000 0.801 240 E CB -0.678 29.088 29.700 0.110 0.000 0.750 240 E HN 0.572 nan 8.360 nan 0.000 0.452 241 A N 0.947 123.844 122.820 0.130 0.000 1.898 241 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 241 A C 2.602 180.258 177.584 0.120 0.000 1.181 241 A CA 1.362 53.488 52.037 0.149 0.000 0.620 241 A CB -0.606 18.529 19.000 0.225 0.000 0.819 241 A HN 0.135 nan 8.150 nan 0.000 0.442 242 V N 0.004 119.896 119.914 -0.037 0.000 2.358 242 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 242 V C 2.708 178.820 176.094 0.030 0.000 1.047 242 V CA 2.238 64.501 62.300 -0.062 0.000 1.035 242 V CB -0.781 30.903 31.823 -0.231 0.000 0.658 242 V HN 0.785 nan 8.190 nan 0.000 0.452 243 Q N -0.398 119.409 119.800 0.012 0.000 2.096 243 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 243 Q C 2.246 178.266 176.000 0.033 0.000 0.982 243 Q CA 2.169 57.983 55.803 0.018 0.000 0.850 243 Q CB -0.213 28.533 28.738 0.013 0.000 0.901 243 Q HN 0.555 nan 8.270 nan 0.000 0.422 244 L N 0.112 121.384 121.223 0.081 0.000 2.046 244 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 244 L C 2.047 178.991 176.870 0.123 0.000 1.077 244 L CA 1.682 56.593 54.840 0.118 0.000 0.747 244 L CB -0.821 41.360 42.059 0.203 0.000 0.896 244 L HN 0.352 nan 8.230 nan 0.000 0.432 245 F N 0.721 120.622 119.950 -0.081 0.000 2.069 245 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 245 F C 2.340 178.001 175.800 -0.232 0.000 1.113 245 F CA 2.087 59.875 58.000 -0.354 0.000 1.214 245 F CB -0.293 38.298 39.000 -0.680 0.000 0.978 245 F HN 0.040 nan 8.300 nan 0.000 0.474 246 K N -0.120 120.215 120.400 -0.109 0.000 2.148 246 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 246 K C 2.195 178.672 176.600 -0.205 0.000 1.050 246 K CA 1.032 57.219 56.287 -0.167 0.000 0.942 246 K CB -0.413 32.072 32.500 -0.025 0.000 0.724 246 K HN 0.367 nan 8.250 nan 0.000 0.446 247 A N 1.334 124.054 122.820 -0.167 0.000 1.898 247 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 247 A C 1.811 179.238 177.584 -0.263 0.000 1.183 247 A CA 0.934 52.870 52.037 -0.169 0.000 0.622 247 A CB 0.026 18.961 19.000 -0.109 0.000 0.824 247 A HN 0.180 nan 8.150 nan 0.000 0.444 248 R N -3.085 117.183 120.500 -0.387 0.000 2.469 248 R HA 0.198 4.537 4.340 -0.001 0.000 0.250 248 R C -0.233 175.494 176.300 -0.954 0.000 0.909 248 R CA 0.163 55.877 56.100 -0.643 0.000 1.050 248 R CB 0.371 30.212 30.300 -0.765 0.000 1.256 248 R HN 0.513 nan 8.270 nan 0.000 0.550 249 Y N -0.068 119.948 120.300 -0.473 0.000 2.720 249 Y HA 0.310 4.859 4.550 -0.001 0.000 0.268 249 Y C 0.366 175.733 175.900 -0.888 0.000 1.142 249 Y CA -0.632 57.098 58.100 -0.616 0.000 1.193 249 Y CB 0.422 38.477 38.460 -0.676 0.000 1.176 249 Y HN -0.064 nan 8.280 nan 0.000 0.542 250 N N -0.209 118.130 118.700 -0.600 0.000 2.595 250 N HA 0.107 4.847 4.740 -0.001 0.000 0.291 250 N C 0.922 176.309 175.510 -0.205 0.000 1.706 250 N CA 0.155 52.931 53.050 -0.457 0.000 0.867 250 N CB 0.130 38.268 38.487 -0.582 0.000 1.414 250 N HN -0.019 nan 8.380 nan 0.000 0.492 251 M N -0.377 119.143 119.600 -0.133 0.000 2.202 251 M HA -0.064 4.415 4.480 -0.001 0.000 0.262 251 M C 0.689 176.926 176.300 -0.105 0.000 1.063 251 M CA 1.468 56.702 55.300 -0.110 0.000 1.097 251 M CB -1.103 31.438 32.600 -0.099 0.000 1.382 251 M HN 0.344 nan 8.290 nan 0.000 0.413 252 H N -0.542 118.473 119.070 -0.091 0.000 2.548 252 H HA 0.319 4.874 4.556 -0.001 0.000 0.265 252 H C 1.472 176.773 175.328 -0.043 0.000 0.969 252 H CA 0.549 56.565 56.048 -0.052 0.000 1.155 252 H CB -0.300 29.445 29.762 -0.030 0.000 1.394 252 H HN 0.553 nan 8.280 nan 0.000 0.570 253 G N 1.556 110.378 108.800 0.038 0.000 2.187 253 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.261 253 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.261 253 G C 0.611 175.540 174.900 0.049 0.000 1.000 253 G CA 0.835 45.944 45.100 0.015 0.000 0.718 253 G HN 0.624 nan 8.290 nan 0.000 0.519 254 D N -0.604 119.838 120.400 0.069 0.000 2.395 254 D HA 0.307 4.946 4.640 -0.001 0.000 0.213 254 D C 0.842 177.187 176.300 0.076 0.000 1.110 254 D CA 0.308 54.350 54.000 0.069 0.000 0.835 254 D CB 0.096 40.935 40.800 0.065 0.000 0.965 254 D HN 0.220 nan 8.370 nan 0.000 0.505 255 S N -0.278 115.487 115.700 0.109 0.000 2.651 255 S HA 0.586 5.055 4.470 -0.001 0.000 0.291 255 S C -0.180 174.566 174.600 0.244 0.000 1.141 255 S CA -0.747 57.580 58.200 0.211 0.000 1.027 255 S CB 1.845 65.294 63.200 0.416 0.000 1.043 255 S HN 0.038 nan 8.310 nan 0.000 0.530 256 K N 1.137 121.638 120.400 0.169 0.000 2.464 256 K HA 0.644 4.964 4.320 -0.001 0.000 0.253 256 K C -1.312 175.229 176.600 -0.099 0.000 0.933 256 K CA -0.500 55.827 56.287 0.066 0.000 0.801 256 K CB 2.448 34.951 32.500 0.005 0.000 1.271 256 K HN 0.522 nan 8.250 nan 0.000 0.430 257 I N 0.641 121.124 120.570 -0.144 0.000 2.686 257 I HA 0.691 4.860 4.170 -0.001 0.000 0.295 257 I C -0.756 175.317 176.117 -0.074 0.000 1.114 257 I CA -0.172 60.963 61.300 -0.274 0.000 1.038 257 I CB 2.030 39.652 38.000 -0.630 0.000 1.238 257 I HN 0.809 nan 8.210 nan 0.000 0.420 258 G N 6.123 114.910 108.800 -0.022 0.000 2.677 258 G HA2 0.570 4.530 3.960 -0.001 0.000 0.283 258 G HA3 0.570 4.530 3.960 -0.001 0.000 0.283 258 G C -1.574 173.496 174.900 0.284 0.000 1.221 258 G CA -0.498 44.719 45.100 0.196 0.000 0.851 258 G HN 0.761 nan 8.290 nan 0.000 0.504 259 M N -1.267 118.476 119.600 0.238 0.000 2.618 259 M HA 0.873 5.352 4.480 -0.001 0.000 0.281 259 M C -1.087 175.054 176.300 -0.265 0.000 1.267 259 M CA -1.078 54.230 55.300 0.013 0.000 0.845 259 M CB 2.334 34.731 32.600 -0.338 0.000 1.732 259 M HN 1.229 nan 8.290 nan 0.000 0.461 260 A N 1.864 124.424 122.820 -0.433 0.000 2.288 260 A HA 0.829 5.148 4.320 -0.001 0.000 0.320 260 A C -1.642 175.639 177.584 -0.504 0.000 1.217 260 A CA -0.510 51.243 52.037 -0.473 0.000 0.840 260 A CB 0.183 18.874 19.000 -0.515 0.000 1.179 260 A HN 0.677 nan 8.150 nan 0.000 0.504 261 F N 2.277 122.220 119.950 -0.012 0.000 2.436 261 F HA 0.315 4.841 4.527 -0.001 0.000 0.340 261 F C 0.514 176.348 175.800 0.056 0.000 1.113 261 F CA -0.926 57.086 58.000 0.020 0.000 1.022 261 F CB 1.546 40.578 39.000 0.054 0.000 1.128 261 F HN 0.650 nan 8.300 nan 0.000 0.466 262 D N 2.459 123.006 120.400 0.244 0.000 2.351 262 D HA 0.391 5.030 4.640 -0.001 0.000 0.251 262 D C -0.624 175.821 176.300 0.241 0.000 1.137 262 D CA -0.206 53.934 54.000 0.235 0.000 0.879 262 D CB 1.851 42.784 40.800 0.221 0.000 1.181 262 D HN 0.398 nan 8.370 nan 0.000 0.448 263 V N -1.074 118.994 119.914 0.256 0.000 2.888 263 V HA 0.585 4.705 4.120 -0.001 0.000 0.309 263 V C -0.581 175.664 176.094 0.251 0.000 1.114 263 V CA -1.047 61.404 62.300 0.251 0.000 0.940 263 V CB 1.913 33.904 31.823 0.279 0.000 1.021 263 V HN 0.589 nan 8.190 nan 0.000 0.426 264 M N 2.850 122.562 119.600 0.187 0.000 2.528 264 M HA 0.692 5.171 4.480 -0.001 0.000 0.321 264 M C 0.616 176.902 176.300 -0.023 0.000 1.153 264 M CA -0.305 54.997 55.300 0.003 0.000 0.951 264 M CB 2.281 34.766 32.600 -0.193 0.000 1.705 264 M HN 1.086 nan 8.290 nan 0.000 0.451 265 G N 1.286 110.152 108.800 0.109 0.000 2.507 265 G HA2 0.497 4.456 3.960 -0.001 0.000 0.271 265 G HA3 0.497 4.456 3.960 -0.001 0.000 0.271 265 G C -1.713 173.030 174.900 -0.263 0.000 1.189 265 G CA -0.069 45.123 45.100 0.154 0.000 0.859 265 G HN 0.608 nan 8.290 nan 0.000 0.542 266 Y N -0.507 119.886 120.300 0.155 0.000 2.492 266 Y HA 0.437 4.986 4.550 -0.001 0.000 0.346 266 Y C 0.063 176.002 175.900 0.064 0.000 0.997 266 Y CA -0.859 57.288 58.100 0.078 0.000 1.025 266 Y CB 2.564 41.091 38.460 0.111 0.000 1.263 266 Y HN 0.354 nan 8.280 nan 0.000 0.454 267 E N 3.645 123.932 120.200 0.145 0.000 2.288 267 E HA 0.365 4.715 4.350 -0.001 0.000 0.268 267 E C -2.891 173.896 176.600 0.313 0.000 0.885 267 E CA -2.316 54.178 56.400 0.158 0.000 0.767 267 E CB 2.373 32.055 29.700 -0.030 0.000 1.220 267 E HN 0.217 nan 8.360 nan 0.000 0.427 268 P HA -0.029 nan 4.420 nan 0.000 0.271 268 P C 0.409 177.928 177.300 0.365 0.000 1.216 268 P CA 0.061 63.332 63.100 0.285 0.000 0.771 268 P CB 0.639 32.450 31.700 0.185 0.000 0.864 269 Y N 3.395 123.818 120.300 0.205 0.000 2.128 269 Y HA -0.162 4.387 4.550 -0.001 0.000 0.284 269 Y C 1.247 177.094 175.900 -0.087 0.000 1.154 269 Y CA 1.724 59.851 58.100 0.044 0.000 1.149 269 Y CB 0.309 38.778 38.460 0.016 0.000 0.976 269 Y HN 0.415 nan 8.280 nan 0.000 0.505 270 Q N -0.098 119.712 119.800 0.016 0.000 2.484 270 Q HA 0.152 4.491 4.340 -0.001 0.000 0.285 270 Q C -1.534 174.461 176.000 -0.009 0.000 1.097 270 Q CA -0.938 54.813 55.803 -0.087 0.000 0.802 270 Q CB 1.731 30.474 28.738 0.009 0.000 1.444 270 Q HN 0.116 nan 8.270 nan 0.000 0.429 271 D N 1.382 121.766 120.400 -0.026 0.000 2.416 271 D HA 0.211 4.850 4.640 -0.001 0.000 0.240 271 D C -1.459 174.842 176.300 0.002 0.000 1.250 271 D CA 0.677 54.681 54.000 0.007 0.000 0.967 271 D CB 0.047 40.850 40.800 0.004 0.000 1.059 271 D HN 0.414 nan 8.370 nan 0.000 0.512 272 S N 2.985 118.685 115.700 0.001 0.000 2.542 272 S HA 0.194 4.663 4.470 -0.001 0.000 0.276 272 S C 0.517 175.080 174.600 -0.062 0.000 1.148 272 S CA -0.863 57.297 58.200 -0.067 0.000 0.886 272 S CB -0.015 63.086 63.200 -0.165 0.000 1.109 272 S HN 0.235 nan 8.310 nan 0.000 0.458 273 F N 3.554 123.500 119.950 -0.006 0.000 2.333 273 F HA 0.150 4.676 4.527 -0.001 0.000 0.300 273 F C 1.343 177.126 175.800 -0.027 0.000 1.083 273 F CA 0.897 58.891 58.000 -0.009 0.000 1.395 273 F CB -0.581 38.408 39.000 -0.019 0.000 1.056 273 F HN 0.499 nan 8.300 nan 0.000 0.529 274 L N 0.444 121.217 121.223 -0.750 0.000 2.056 274 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 274 L C 1.991 178.761 176.870 -0.167 0.000 1.078 274 L CA 1.492 55.987 54.840 -0.574 0.000 0.749 274 L CB -0.722 40.840 42.059 -0.828 0.000 0.901 274 L HN 0.075 nan 8.230 nan 0.000 0.433 275 D N -0.532 119.820 120.400 -0.079 0.000 2.317 275 D HA -0.123 4.516 4.640 -0.001 0.000 0.211 275 D C 1.675 178.033 176.300 0.095 0.000 0.966 275 D CA 0.667 54.706 54.000 0.065 0.000 0.876 275 D CB -0.069 40.800 40.800 0.115 0.000 0.927 275 D HN 0.257 nan 8.370 nan 0.000 0.519 276 D N 0.555 121.006 120.400 0.085 0.000 2.123 276 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 276 D C 2.008 178.375 176.300 0.113 0.000 0.976 276 D CA 0.724 54.792 54.000 0.113 0.000 0.831 276 D CB -0.071 40.806 40.800 0.128 0.000 0.974 276 D HN 0.315 nan 8.370 nan 0.000 0.469 277 Q N 0.409 120.280 119.800 0.117 0.000 2.079 277 Q HA -0.017 4.323 4.340 -0.001 0.000 0.200 277 Q C 2.224 178.293 176.000 0.114 0.000 0.974 277 Q CA 1.254 57.130 55.803 0.122 0.000 0.840 277 Q CB -0.079 28.746 28.738 0.144 0.000 0.898 277 Q HN 0.189 nan 8.270 nan 0.000 0.430 278 A N 1.463 124.356 122.820 0.122 0.000 1.902 278 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 278 A C 2.051 179.662 177.584 0.045 0.000 1.181 278 A CA 1.553 53.651 52.037 0.103 0.000 0.623 278 A CB -0.545 18.528 19.000 0.122 0.000 0.818 278 A HN 0.241 nan 8.150 nan 0.000 0.443 279 R N -0.433 120.110 120.500 0.071 0.000 2.091 279 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 279 R C 1.828 178.140 176.300 0.020 0.000 1.136 279 R CA 1.651 57.783 56.100 0.054 0.000 0.959 279 R CB -0.203 30.179 30.300 0.136 0.000 0.856 279 R HN 0.486 nan 8.270 nan 0.000 0.437 280 E N 0.360 120.596 120.200 0.061 0.000 2.150 280 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 280 E C 2.071 178.705 176.600 0.056 0.000 0.985 280 E CA 0.983 57.424 56.400 0.069 0.000 0.814 280 E CB -0.098 29.650 29.700 0.081 0.000 0.752 280 E HN 0.415 nan 8.360 nan 0.000 0.466 281 R N 0.373 120.900 120.500 0.045 0.000 2.092 281 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 281 R C 2.538 178.842 176.300 0.008 0.000 1.119 281 R CA 1.051 57.183 56.100 0.054 0.000 0.970 281 R CB -0.155 30.183 30.300 0.062 0.000 0.864 281 R HN 0.006 nan 8.270 nan 0.000 0.440 282 S N 1.148 116.762 115.700 -0.143 0.000 2.368 282 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 282 S C 1.994 176.406 174.600 -0.313 0.000 1.030 282 S CA 1.078 59.035 58.200 -0.405 0.000 0.999 282 S CB -0.135 62.455 63.200 -1.016 0.000 0.844 282 S HN 0.214 nan 8.310 nan 0.000 0.459 283 I N 1.538 122.009 120.570 -0.164 0.000 2.252 283 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 283 I C 2.047 178.244 176.117 0.133 0.000 1.102 283 I CA 1.067 62.419 61.300 0.086 0.000 1.385 283 I CB -0.421 37.678 38.000 0.165 0.000 1.064 283 I HN 0.150 nan 8.210 nan 0.000 0.414 284 D N 0.147 120.622 120.400 0.126 0.000 2.123 284 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 284 D C 1.947 178.343 176.300 0.160 0.000 0.992 284 D CA 1.500 55.592 54.000 0.153 0.000 0.833 284 D CB -0.235 40.650 40.800 0.143 0.000 0.954 284 D HN 0.336 nan 8.370 nan 0.000 0.455 285 Y N 0.925 121.265 120.300 0.067 0.000 2.184 285 Y HA -0.112 4.438 4.550 -0.001 0.000 0.290 285 Y C 2.105 178.150 175.900 0.240 0.000 1.129 285 Y CA 1.266 59.440 58.100 0.124 0.000 1.144 285 Y CB -0.075 38.425 38.460 0.066 0.000 0.995 285 Y HN -0.115 nan 8.280 nan 0.000 0.513 286 N N 0.035 118.882 118.700 0.245 0.000 2.135 286 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 286 N C 1.825 177.300 175.510 -0.059 0.000 1.027 286 N CA 1.891 54.877 53.050 -0.107 0.000 0.849 286 N CB -0.169 38.407 38.487 0.149 0.000 1.002 286 N HN 0.549 nan 8.380 nan 0.000 0.425 287 M N -1.209 118.450 119.600 0.099 0.000 2.858 287 M HA 0.205 4.685 4.480 -0.001 0.000 0.255 287 M C 1.873 178.187 176.300 0.023 0.000 1.336 287 M CA 0.776 56.115 55.300 0.065 0.000 1.220 287 M CB -0.148 32.492 32.600 0.066 0.000 1.252 287 M HN 0.044 nan 8.290 nan 0.000 0.538 288 G N 0.311 109.157 108.800 0.077 0.000 2.450 288 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 288 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 288 G C 1.141 176.124 174.900 0.137 0.000 1.130 288 G CA 0.747 45.892 45.100 0.074 0.000 0.760 288 G HN 0.672 nan 8.290 nan 0.000 0.557 289 W N 1.191 122.434 121.300 -0.095 0.000 2.290 289 W HA -0.133 4.527 4.660 -0.001 0.000 0.318 289 W C 1.727 178.035 176.519 -0.353 0.000 1.248 289 W CA 1.446 58.639 57.345 -0.254 0.000 1.263 289 W CB -0.742 28.461 29.460 -0.428 0.000 1.147 289 W HN 0.253 nan 8.180 nan 0.000 0.494 290 F N -1.569 118.542 119.950 0.268 0.000 2.653 290 F HA 0.065 4.591 4.527 -0.001 0.000 0.288 290 F C 1.952 177.823 175.800 0.119 0.000 1.121 290 F CA 0.454 58.571 58.000 0.195 0.000 1.384 290 F CB -1.202 37.909 39.000 0.185 0.000 1.115 290 F HN -0.219 nan 8.300 nan 0.000 0.599 291 L N 0.627 121.788 121.223 -0.103 0.000 2.044 291 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 291 L C 2.214 178.899 176.870 -0.309 0.000 1.075 291 L CA 1.911 56.441 54.840 -0.517 0.000 0.747 291 L CB -0.707 40.797 42.059 -0.924 0.000 0.903 291 L HN 0.155 nan 8.230 nan 0.000 0.435 292 E N -0.608 119.473 120.200 -0.198 0.000 2.110 292 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 292 E C -0.628 175.953 176.600 -0.031 0.000 0.988 292 E CA 1.304 57.666 56.400 -0.062 0.000 0.804 292 E CB -0.641 29.128 29.700 0.114 0.000 0.745 292 E HN 0.391 nan 8.360 nan 0.000 0.458 293 P HA -0.158 nan 4.420 nan 0.000 0.216 293 P C 1.462 178.686 177.300 -0.127 0.000 1.153 293 P CA 1.702 64.701 63.100 -0.168 0.000 0.848 293 P CB -0.050 31.505 31.700 -0.243 0.000 0.787 294 V N -4.095 115.798 119.914 -0.035 0.000 3.217 294 V HA -0.065 4.054 4.120 -0.001 0.000 0.264 294 V C 1.786 177.899 176.094 0.031 0.000 1.135 294 V CA 1.317 63.635 62.300 0.031 0.000 1.142 294 V CB -1.225 30.669 31.823 0.119 0.000 0.754 294 V HN -0.074 nan 8.190 nan 0.000 0.484 295 V N 1.676 121.586 119.914 -0.006 0.000 2.436 295 V HA 0.056 4.175 4.120 -0.001 0.000 0.240 295 V C 2.672 178.798 176.094 0.054 0.000 1.040 295 V CA 2.027 64.348 62.300 0.035 0.000 1.052 295 V CB -0.327 31.520 31.823 0.040 0.000 0.707 295 V HN 0.716 nan 8.190 nan 0.000 0.469 296 R N 0.140 120.666 120.500 0.044 0.000 2.404 296 R HA 0.390 4.730 4.340 -0.001 0.000 0.237 296 R C 1.361 177.653 176.300 -0.013 0.000 0.907 296 R CA 0.940 57.064 56.100 0.040 0.000 1.063 296 R CB 0.776 31.124 30.300 0.080 0.000 1.134 296 R HN 0.449 nan 8.270 nan 0.000 0.529 297 G N 0.646 109.397 108.800 -0.081 0.000 2.159 297 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.227 297 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.227 297 G C -0.606 174.148 174.900 -0.244 0.000 0.986 297 G CA 0.228 45.215 45.100 -0.188 0.000 0.651 297 G HN 0.523 nan 8.290 nan 0.000 0.523 298 D N -1.681 118.643 120.400 -0.127 0.000 2.599 298 D HA 0.552 5.191 4.640 -0.001 0.000 0.252 298 D C -0.196 176.119 176.300 0.025 0.000 1.232 298 D CA -0.660 53.333 54.000 -0.012 0.000 0.819 298 D CB 0.656 41.529 40.800 0.121 0.000 1.401 298 D HN -0.025 nan 8.370 nan 0.000 0.429 299 Y N 0.381 120.824 120.300 0.238 0.000 2.385 299 Y HA 0.306 4.856 4.550 -0.001 0.000 0.346 299 Y C -1.482 174.473 175.900 0.092 0.000 1.270 299 Y CA -1.290 56.887 58.100 0.129 0.000 1.472 299 Y CB -0.262 38.223 38.460 0.041 0.000 1.354 299 Y HN 0.135 nan 8.280 nan 0.000 0.611 300 P HA -0.068 nan 4.420 nan 0.000 0.266 300 P C 0.408 177.818 177.300 0.184 0.000 1.195 300 P CA 0.238 63.462 63.100 0.207 0.000 0.768 300 P CB 0.338 32.139 31.700 0.169 0.000 0.838 301 F N 3.098 123.092 119.950 0.074 0.000 2.161 301 F HA -0.269 4.258 4.527 -0.001 0.000 0.300 301 F C 2.238 178.048 175.800 0.017 0.000 1.089 301 F CA 2.369 60.395 58.000 0.043 0.000 1.282 301 F CB -0.485 38.536 39.000 0.035 0.000 1.010 301 F HN 0.323 nan 8.300 nan 0.000 0.485 302 S N 0.512 116.328 115.700 0.192 0.000 2.370 302 S HA -0.320 4.149 4.470 -0.001 0.000 0.226 302 S C 2.051 176.608 174.600 -0.071 0.000 1.033 302 S CA 1.725 59.974 58.200 0.083 0.000 1.011 302 S CB -0.866 62.411 63.200 0.129 0.000 0.852 302 S HN 0.549 nan 8.310 nan 0.000 0.457 303 M N 0.968 120.517 119.600 -0.086 0.000 2.099 303 M HA -0.008 4.471 4.480 -0.001 0.000 0.262 303 M C 2.810 178.925 176.300 -0.308 0.000 1.067 303 M CA 1.418 56.596 55.300 -0.203 0.000 1.124 303 M CB -0.363 32.053 32.600 -0.307 0.000 1.353 303 M HN 0.298 nan 8.290 nan 0.000 0.410 304 R N 0.074 120.390 120.500 -0.306 0.000 2.096 304 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 304 R C 2.451 178.514 176.300 -0.395 0.000 1.127 304 R CA 1.892 57.784 56.100 -0.346 0.000 0.968 304 R CB -0.546 29.580 30.300 -0.291 0.000 0.861 304 R HN 0.481 nan 8.270 nan 0.000 0.440 305 S N 0.361 115.757 115.700 -0.506 0.000 2.423 305 S HA -0.049 4.421 4.470 -0.001 0.000 0.231 305 S C 1.895 176.346 174.600 -0.248 0.000 1.014 305 S CA 0.816 58.761 58.200 -0.424 0.000 0.965 305 S CB -0.115 62.810 63.200 -0.458 0.000 0.785 305 S HN 0.236 nan 8.310 nan 0.000 0.495 306 L N -0.395 120.701 121.223 -0.213 0.000 2.470 306 L HA 0.422 4.761 4.340 -0.001 0.000 0.219 306 L C 2.019 178.805 176.870 -0.140 0.000 1.071 306 L CA 0.349 55.108 54.840 -0.136 0.000 0.850 306 L CB -0.072 41.961 42.059 -0.044 0.000 1.040 306 L HN 0.273 nan 8.230 nan 0.000 0.475 307 I N -1.194 119.227 120.570 -0.250 0.000 3.526 307 I HA 0.180 4.349 4.170 -0.001 0.000 0.294 307 I C 1.814 177.744 176.117 -0.312 0.000 1.229 307 I CA 0.538 61.634 61.300 -0.340 0.000 1.408 307 I CB -0.256 37.357 38.000 -0.646 0.000 1.127 307 I HN 0.288 nan 8.210 nan 0.000 0.439 308 G N 2.231 110.859 108.800 -0.286 0.000 2.651 308 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.315 308 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.315 308 G C 0.519 175.278 174.900 -0.235 0.000 1.258 308 G CA 1.028 45.989 45.100 -0.232 0.000 1.002 308 G HN 0.328 nan 8.290 nan 0.000 0.551 309 D N 0.707 120.998 120.400 -0.181 0.000 2.311 309 D HA 0.012 4.651 4.640 -0.001 0.000 0.212 309 D C 2.521 178.707 176.300 -0.190 0.000 0.972 309 D CA 1.072 54.974 54.000 -0.164 0.000 0.887 309 D CB -0.091 40.639 40.800 -0.118 0.000 0.915 309 D HN 0.469 nan 8.370 nan 0.000 0.497 310 R N -0.569 119.794 120.500 -0.228 0.000 2.299 310 R HA 0.120 4.459 4.340 -0.001 0.000 0.197 310 R C -0.023 176.064 176.300 -0.355 0.000 0.971 310 R CA -0.043 55.922 56.100 -0.226 0.000 1.030 310 R CB 0.256 30.447 30.300 -0.181 0.000 0.932 310 R HN 0.086 nan 8.270 nan 0.000 0.477 311 L N 1.894 122.838 121.223 -0.465 0.000 2.295 311 L HA 0.413 4.752 4.340 -0.001 0.000 0.281 311 L C -2.554 174.074 176.870 -0.403 0.000 1.018 311 L CA -2.611 51.889 54.840 -0.566 0.000 0.841 311 L CB 1.222 42.825 42.059 -0.760 0.000 1.218 311 L HN -0.227 nan 8.230 nan 0.000 0.424 312 P HA 0.075 nan 4.420 nan 0.000 0.265 312 P C -0.646 176.374 177.300 -0.467 0.000 1.187 312 P CA 0.018 62.755 63.100 -0.605 0.000 0.766 312 P CB 0.404 31.354 31.700 -1.250 0.000 0.820 313 M N 3.186 122.598 119.600 -0.313 0.000 2.274 313 M HA 0.401 4.881 4.480 -0.001 0.000 0.344 313 M C -0.946 175.315 176.300 -0.064 0.000 1.161 313 M CA -0.009 55.213 55.300 -0.129 0.000 1.126 313 M CB 0.073 32.642 32.600 -0.052 0.000 1.522 313 M HN 0.101 nan 8.290 nan 0.000 0.461 314 F N 1.413 121.474 119.950 0.184 0.000 2.399 314 F HA 0.483 5.010 4.527 -0.001 0.000 0.334 314 F C 0.904 176.754 175.800 0.084 0.000 1.097 314 F CA -0.596 57.495 58.000 0.151 0.000 1.076 314 F CB 1.120 40.146 39.000 0.044 0.000 1.162 314 F HN 0.655 nan 8.300 nan 0.000 0.495 315 T N -0.307 114.419 114.554 0.286 0.000 2.788 315 T HA 0.194 4.543 4.350 -0.001 0.000 0.287 315 T C 1.227 176.007 174.700 0.134 0.000 1.007 315 T CA -0.854 61.345 62.100 0.164 0.000 1.005 315 T CB 0.873 69.818 68.868 0.128 0.000 1.012 315 T HN 0.428 nan 8.240 nan 0.000 0.530 316 K N 0.994 121.447 120.400 0.088 0.000 2.063 316 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 316 K C 2.315 178.942 176.600 0.044 0.000 1.048 316 K CA 2.173 58.497 56.287 0.061 0.000 0.928 316 K CB -0.579 31.950 32.500 0.047 0.000 0.713 316 K HN 0.960 nan 8.250 nan 0.000 0.442 317 E N 1.061 121.289 120.200 0.047 0.000 2.110 317 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 317 E C 1.710 178.323 176.600 0.022 0.000 0.988 317 E CA 1.097 57.517 56.400 0.033 0.000 0.804 317 E CB -0.260 29.462 29.700 0.038 0.000 0.745 317 E HN 0.391 nan 8.360 nan 0.000 0.458 318 E N 0.967 121.194 120.200 0.044 0.000 2.072 318 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 318 E C 2.313 178.840 176.600 -0.121 0.000 0.985 318 E CA 1.173 57.579 56.400 0.009 0.000 0.801 318 E CB -0.062 29.721 29.700 0.138 0.000 0.750 318 E HN 0.394 nan 8.360 nan 0.000 0.452 319 Q N 0.515 120.262 119.800 -0.090 0.000 2.124 319 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 319 Q C 2.078 178.013 176.000 -0.108 0.000 0.977 319 Q CA 1.266 56.973 55.803 -0.160 0.000 0.850 319 Q CB -0.067 28.644 28.738 -0.045 0.000 0.901 319 Q HN 0.119 nan 8.270 nan 0.000 0.429 320 E N 1.429 121.600 120.200 -0.049 0.000 2.072 320 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 320 E C 1.539 178.120 176.600 -0.033 0.000 0.985 320 E CA 1.334 57.717 56.400 -0.028 0.000 0.801 320 E CB 0.119 29.814 29.700 -0.007 0.000 0.750 320 E HN 0.159 nan 8.360 nan 0.000 0.452 321 K N -0.313 120.062 120.400 -0.041 0.000 2.148 321 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 321 K C 2.141 178.715 176.600 -0.043 0.000 1.050 321 K CA 0.921 57.188 56.287 -0.033 0.000 0.942 321 K CB -0.033 32.452 32.500 -0.024 0.000 0.724 321 K HN 0.202 nan 8.250 nan 0.000 0.446 322 L N 0.867 122.032 121.223 -0.097 0.000 2.095 322 L HA 0.011 4.351 4.340 -0.001 0.000 0.204 322 L C 0.983 177.829 176.870 -0.039 0.000 1.080 322 L CA -0.120 54.663 54.840 -0.096 0.000 0.759 322 L CB -0.260 41.616 42.059 -0.306 0.000 0.914 322 L HN 0.038 nan 8.230 nan 0.000 0.439 323 A N -0.314 122.473 122.820 -0.055 0.000 2.548 323 A HA 0.176 4.495 4.320 -0.001 0.000 0.247 323 A C 1.070 178.669 177.584 0.026 0.000 1.067 323 A CA 0.554 52.584 52.037 -0.012 0.000 0.757 323 A CB 0.010 19.002 19.000 -0.012 0.000 0.996 323 A HN 0.409 nan 8.150 nan 0.000 0.504 324 S N 0.736 116.467 115.700 0.052 0.000 3.561 324 S HA -0.211 4.258 4.470 -0.001 0.000 0.318 324 S C 1.189 175.842 174.600 0.089 0.000 1.181 324 S CA 1.138 59.381 58.200 0.071 0.000 0.916 324 S CB -2.112 61.121 63.200 0.056 0.000 0.966 324 S HN 1.924 nan 8.310 nan 0.000 0.550 325 S N -2.077 113.694 115.700 0.118 0.000 2.603 325 S HA 0.267 4.737 4.470 -0.001 0.000 0.220 325 S C 0.547 175.274 174.600 0.213 0.000 0.967 325 S CA 0.057 58.345 58.200 0.147 0.000 0.920 325 S CB -0.096 63.210 63.200 0.177 0.000 0.773 325 S HN 0.640 nan 8.310 nan 0.000 0.529 326 C N 2.498 121.926 119.300 0.214 0.000 2.319 326 C HA 0.507 4.967 4.460 -0.001 0.000 0.323 326 C C 0.943 176.035 174.990 0.170 0.000 1.277 326 C CA -0.848 58.303 59.018 0.222 0.000 1.517 326 C CB 1.173 29.073 27.740 0.266 0.000 2.206 326 C HN 0.449 nan 8.230 nan 0.000 0.486 327 D N 1.549 122.035 120.400 0.144 0.000 2.213 327 D HA 0.066 4.705 4.640 -0.001 0.000 0.205 327 D C 0.562 176.967 176.300 0.175 0.000 0.961 327 D CA 1.193 55.274 54.000 0.135 0.000 0.853 327 D CB 0.412 41.277 40.800 0.108 0.000 0.967 327 D HN 0.723 nan 8.370 nan 0.000 0.496 328 I N -2.862 117.830 120.570 0.205 0.000 2.769 328 I HA 0.410 4.579 4.170 -0.001 0.000 0.298 328 I C -0.958 175.390 176.117 0.385 0.000 1.128 328 I CA -1.053 60.438 61.300 0.318 0.000 1.031 328 I CB 2.299 40.526 38.000 0.379 0.000 1.235 328 I HN -0.390 nan 8.210 nan 0.000 0.423 329 M N 3.712 123.571 119.600 0.431 0.000 2.227 329 M HA 0.510 4.990 4.480 -0.001 0.000 0.335 329 M C -0.036 176.547 176.300 0.473 0.000 1.053 329 M CA -0.397 55.183 55.300 0.467 0.000 0.973 329 M CB 1.358 34.172 32.600 0.356 0.000 1.623 329 M HN 0.898 nan 8.290 nan 0.000 0.434 330 G N 3.406 112.451 108.800 0.409 0.000 2.343 330 G HA2 0.663 4.622 3.960 -0.001 0.000 0.319 330 G HA3 0.663 4.622 3.960 -0.001 0.000 0.319 330 G C -1.274 173.734 174.900 0.180 0.000 1.126 330 G CA -0.376 44.817 45.100 0.155 0.000 0.889 330 G HN 0.496 nan 8.290 nan 0.000 0.457 331 L N 2.299 123.599 121.223 0.129 0.000 2.325 331 L HA 0.391 4.730 4.340 -0.001 0.000 0.281 331 L C -0.583 176.347 176.870 0.100 0.000 1.004 331 L CA -0.939 54.003 54.840 0.170 0.000 0.823 331 L CB 1.807 43.969 42.059 0.171 0.000 1.236 331 L HN 0.346 nan 8.230 nan 0.000 0.415 332 N N 3.150 121.927 118.700 0.129 0.000 2.527 332 N HA 0.216 4.955 4.740 -0.001 0.000 0.236 332 N C -1.309 174.292 175.510 0.152 0.000 0.999 332 N CA -0.231 52.872 53.050 0.088 0.000 0.935 332 N CB 0.628 39.190 38.487 0.125 0.000 1.132 332 N HN 0.434 nan 8.380 nan 0.000 0.511 333 Y N 1.868 122.109 120.300 -0.097 0.000 2.352 333 Y HA 0.336 4.886 4.550 -0.001 0.000 0.339 333 Y C -0.396 175.387 175.900 -0.194 0.000 0.992 333 Y CA -0.438 57.661 58.100 -0.001 0.000 1.100 333 Y CB 0.819 39.326 38.460 0.079 0.000 1.192 333 Y HN 0.467 nan 8.280 nan 0.000 0.458 334 Y N 1.681 121.715 120.300 -0.443 0.000 2.640 334 Y HA 0.276 4.825 4.550 -0.001 0.000 0.274 334 Y C 0.878 176.598 175.900 -0.299 0.000 1.164 334 Y CA 0.414 58.405 58.100 -0.182 0.000 1.189 334 Y CB 1.100 39.564 38.460 0.008 0.000 1.333 334 Y HN 0.588 nan 8.280 nan 0.000 0.494 335 T N -1.424 112.903 114.554 -0.377 0.000 2.665 335 T HA 0.681 5.030 4.350 -0.001 0.000 0.303 335 T C -1.297 173.353 174.700 -0.084 0.000 1.334 335 T CA -0.442 61.621 62.100 -0.060 0.000 1.011 335 T CB 1.298 70.262 68.868 0.159 0.000 1.573 335 T HN -0.076 nan 8.240 nan 0.000 0.492 336 S N -0.003 115.724 115.700 0.045 0.000 2.661 336 S HA 0.889 5.359 4.470 -0.001 0.000 0.285 336 S C -1.357 173.073 174.600 -0.282 0.000 1.138 336 S CA -0.926 57.207 58.200 -0.111 0.000 0.855 336 S CB 1.695 64.916 63.200 0.035 0.000 1.136 336 S HN 0.617 nan 8.310 nan 0.000 0.484 337 R N 0.005 120.254 120.500 -0.420 0.000 2.799 337 R HA 0.517 4.856 4.340 -0.001 0.000 0.270 337 R C -1.672 174.493 176.300 -0.226 0.000 1.010 337 R CA -0.668 55.262 56.100 -0.284 0.000 0.916 337 R CB 0.765 31.035 30.300 -0.050 0.000 1.228 337 R HN 0.567 nan 8.270 nan 0.000 0.469 338 F N -0.013 119.984 119.950 0.079 0.000 2.385 338 F HA 0.300 4.826 4.527 -0.001 0.000 0.336 338 F C 1.159 177.110 175.800 0.251 0.000 1.100 338 F CA -0.095 58.005 58.000 0.167 0.000 1.116 338 F CB 1.676 40.793 39.000 0.195 0.000 1.166 338 F HN 0.167 nan 8.300 nan 0.000 0.511 339 S N 3.599 119.563 115.700 0.440 0.000 2.433 339 S HA 0.368 4.837 4.470 -0.001 0.000 0.310 339 S C -0.723 174.005 174.600 0.214 0.000 1.097 339 S CA -0.730 57.629 58.200 0.266 0.000 1.103 339 S CB 0.428 63.723 63.200 0.158 0.000 0.992 339 S HN 0.642 nan 8.310 nan 0.000 0.469 340 K N 3.904 124.351 120.400 0.080 0.000 2.323 340 K HA 0.216 4.535 4.320 -0.001 0.000 0.259 340 K C -0.297 176.280 176.600 -0.039 0.000 0.947 340 K CA -0.742 55.534 56.287 -0.019 0.000 0.819 340 K CB 0.672 32.982 32.500 -0.316 0.000 1.109 340 K HN 0.876 nan 8.250 nan 0.000 0.429 341 H N 3.336 122.360 119.070 -0.076 0.000 2.972 341 H HA 0.069 4.625 4.556 -0.001 0.000 0.343 341 H C -1.216 174.034 175.328 -0.130 0.000 1.054 341 H CA 0.427 56.426 56.048 -0.082 0.000 1.412 341 H CB 0.666 30.383 29.762 -0.076 0.000 1.385 341 H HN 0.201 nan 8.280 nan 0.000 0.600 342 V N 6.529 125.959 119.914 -0.805 0.000 2.487 342 V HA 0.083 4.202 4.120 -0.001 0.000 0.298 342 V C 0.129 175.773 176.094 -0.750 0.000 1.028 342 V CA -0.964 60.924 62.300 -0.687 0.000 0.860 342 V CB 1.776 33.171 31.823 -0.715 0.000 0.991 342 V HN 0.818 nan 8.190 nan 0.000 0.427 343 D N 3.866 124.010 120.400 -0.426 0.000 2.339 343 D HA 0.336 4.975 4.640 -0.001 0.000 0.245 343 D C -0.098 176.233 176.300 0.050 0.000 1.115 343 D CA -0.061 53.874 54.000 -0.108 0.000 0.917 343 D CB 1.357 42.195 40.800 0.063 0.000 1.192 343 D HN 0.369 nan 8.370 nan 0.000 0.428 344 M N 1.322 120.940 119.600 0.030 0.000 2.120 344 M HA 0.182 4.661 4.480 -0.001 0.000 0.354 344 M C 0.037 176.394 176.300 0.096 0.000 1.287 344 M CA 0.029 55.362 55.300 0.055 0.000 1.103 344 M CB 0.971 33.469 32.600 -0.170 0.000 1.623 344 M HN 0.384 nan 8.290 nan 0.000 0.471 345 S N 3.306 119.104 115.700 0.164 0.000 2.611 345 S HA 0.473 4.942 4.470 -0.001 0.000 0.270 345 S C -2.603 172.069 174.600 0.120 0.000 1.131 345 S CA -0.936 57.330 58.200 0.110 0.000 0.826 345 S CB 1.350 64.605 63.200 0.092 0.000 1.095 345 S HN 0.548 nan 8.310 nan 0.000 0.461 346 P HA 0.040 nan 4.420 nan 0.000 0.231 346 P C 0.184 177.516 177.300 0.053 0.000 1.158 346 P CA 0.877 64.006 63.100 0.049 0.000 0.763 346 P CB -0.149 31.568 31.700 0.027 0.000 0.805 347 D N -1.158 119.292 120.400 0.084 0.000 2.347 347 D HA 0.006 4.646 4.640 -0.001 0.000 0.213 347 D C 0.058 176.446 176.300 0.147 0.000 0.985 347 D CA 0.571 54.624 54.000 0.087 0.000 0.879 347 D CB -0.005 40.843 40.800 0.080 0.000 0.919 347 D HN 0.226 nan 8.370 nan 0.000 0.526 348 F N 1.074 121.023 119.950 -0.002 0.000 2.507 348 F HA 0.311 4.837 4.527 -0.001 0.000 0.328 348 F C -0.898 174.891 175.800 -0.018 0.000 1.136 348 F CA -0.510 57.474 58.000 -0.028 0.000 0.930 348 F CB 1.921 40.900 39.000 -0.035 0.000 1.166 348 F HN -0.438 nan 8.300 nan 0.000 0.436 349 T N 7.123 121.205 114.554 -0.786 0.000 2.890 349 T HA 0.387 4.736 4.350 -0.001 0.000 0.295 349 T C -2.715 171.489 174.700 -0.826 0.000 0.993 349 T CA -1.256 60.484 62.100 -0.600 0.000 0.979 349 T CB 1.580 70.272 68.868 -0.292 0.000 0.967 349 T HN 0.282 nan 8.240 nan 0.000 0.441 350 P HA 0.171 nan 4.420 nan 0.000 0.265 350 P C 0.782 177.907 177.300 -0.290 0.000 1.193 350 P CA -0.069 62.740 63.100 -0.484 0.000 0.765 350 P CB 0.649 32.205 31.700 -0.240 0.000 0.823 351 T N -0.531 113.886 114.554 -0.228 0.000 3.010 351 T HA 0.239 4.589 4.350 -0.001 0.000 0.253 351 T C 0.391 175.032 174.700 -0.100 0.000 0.939 351 T CA -0.048 61.964 62.100 -0.146 0.000 0.910 351 T CB -0.021 68.763 68.868 -0.140 0.000 1.226 351 T HN 0.115 nan 8.240 nan 0.000 0.508 352 L N 3.431 124.596 121.223 -0.097 0.000 2.334 352 L HA 0.472 4.811 4.340 -0.001 0.000 0.276 352 L C 1.415 178.246 176.870 -0.065 0.000 1.014 352 L CA -0.973 53.825 54.840 -0.071 0.000 0.815 352 L CB 1.967 43.990 42.059 -0.059 0.000 1.268 352 L HN 0.212 nan 8.230 nan 0.000 0.428 353 N N 0.461 119.128 118.700 -0.055 0.000 2.137 353 N HA -0.240 4.499 4.740 -0.001 0.000 0.190 353 N C 1.200 176.684 175.510 -0.043 0.000 1.017 353 N CA 2.125 55.165 53.050 -0.016 0.000 0.859 353 N CB -0.731 37.643 38.487 -0.189 0.000 1.002 353 N HN 0.806 nan 8.380 nan 0.000 0.428 354 T N -2.185 112.295 114.554 -0.123 0.000 2.977 354 T HA -0.079 4.270 4.350 -0.001 0.000 0.271 354 T C 1.141 175.619 174.700 -0.370 0.000 1.105 354 T CA 1.142 63.031 62.100 -0.352 0.000 1.116 354 T CB -0.180 68.603 68.868 -0.141 0.000 0.878 354 T HN 0.039 nan 8.240 nan 0.000 0.509 355 D N 1.764 122.046 120.400 -0.197 0.000 2.264 355 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 355 D C 1.572 177.750 176.300 -0.203 0.000 0.966 355 D CA 0.707 54.627 54.000 -0.134 0.000 0.864 355 D CB -0.339 40.414 40.800 -0.078 0.000 0.933 355 D HN 0.421 nan 8.370 nan 0.000 0.499 356 D N 0.347 120.647 120.400 -0.167 0.000 2.351 356 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 356 D C 1.699 178.020 176.300 0.035 0.000 0.968 356 D CA 0.368 54.360 54.000 -0.013 0.000 0.899 356 D CB 0.060 40.906 40.800 0.075 0.000 0.907 356 D HN 0.157 nan 8.370 nan 0.000 0.514 357 A N -0.366 122.333 122.820 -0.202 0.000 2.169 357 A HA -0.062 4.257 4.320 -0.001 0.000 0.212 357 A C 0.225 177.840 177.584 0.052 0.000 1.153 357 A CA -0.099 51.886 52.037 -0.086 0.000 0.756 357 A CB -0.504 18.332 19.000 -0.273 0.000 0.813 357 A HN 0.211 nan 8.150 nan 0.000 0.471 358 Y N -2.223 117.987 120.300 -0.150 0.000 3.225 358 Y HA -0.192 4.357 4.550 -0.001 0.000 0.211 358 Y C 0.505 176.245 175.900 -0.267 0.000 1.223 358 Y CA 0.520 58.481 58.100 -0.232 0.000 1.284 358 Y CB -1.862 36.484 38.460 -0.189 0.000 1.367 358 Y HN 0.664 nan 8.280 nan 0.000 0.566 359 A N 0.295 123.007 122.820 -0.179 0.000 2.497 359 A HA 0.659 4.978 4.320 -0.001 0.000 0.280 359 A C -0.012 177.485 177.584 -0.145 0.000 1.065 359 A CA -0.111 51.842 52.037 -0.140 0.000 0.781 359 A CB 0.634 19.584 19.000 -0.084 0.000 1.289 359 A HN 0.605 nan 8.150 nan 0.000 0.415 360 S N 1.647 117.259 115.700 -0.148 0.000 2.565 360 S HA 0.596 5.065 4.470 -0.001 0.000 0.274 360 S C 0.185 174.789 174.600 0.005 0.000 1.309 360 S CA -0.330 57.810 58.200 -0.100 0.000 1.043 360 S CB 1.060 64.172 63.200 -0.146 0.000 0.939 360 S HN 0.687 nan 8.310 nan 0.000 0.504 361 S N 2.898 118.641 115.700 0.071 0.000 2.430 361 S HA 0.321 4.790 4.470 -0.001 0.000 0.289 361 S C -0.279 174.407 174.600 0.142 0.000 1.143 361 S CA -0.719 57.591 58.200 0.183 0.000 1.067 361 S CB 0.231 63.580 63.200 0.247 0.000 0.964 361 S HN 0.698 nan 8.310 nan 0.000 0.485 362 E N 1.676 121.988 120.200 0.187 0.000 2.195 362 E HA 0.270 4.619 4.350 -0.001 0.000 0.271 362 E C 0.777 177.495 176.600 0.195 0.000 0.923 362 E CA -0.433 56.076 56.400 0.182 0.000 0.790 362 E CB 1.535 31.367 29.700 0.220 0.000 1.155 362 E HN 0.631 nan 8.360 nan 0.000 0.402 363 T N -2.231 112.372 114.554 0.083 0.000 3.067 363 T HA 0.005 4.355 4.350 -0.001 0.000 0.257 363 T C 0.932 175.658 174.700 0.043 0.000 1.105 363 T CA 0.276 62.290 62.100 -0.143 0.000 1.104 363 T CB -0.124 68.539 68.868 -0.343 0.000 0.925 363 T HN 0.455 nan 8.240 nan 0.000 0.498 364 T N -0.876 113.796 114.554 0.197 0.000 2.885 364 T HA 0.745 5.095 4.350 -0.001 0.000 0.285 364 T C 0.382 175.035 174.700 -0.080 0.000 1.019 364 T CA -0.594 61.591 62.100 0.141 0.000 1.010 364 T CB 1.849 70.770 68.868 0.088 0.000 1.022 364 T HN 0.266 nan 8.240 nan 0.000 0.466 365 G N 0.273 108.644 108.800 -0.716 0.000 2.568 365 G HA2 0.430 4.390 3.960 -0.001 0.000 0.293 365 G HA3 0.430 4.390 3.960 -0.001 0.000 0.293 365 G C 1.173 175.394 174.900 -1.132 0.000 1.347 365 G CA -0.223 43.921 45.100 -1.594 0.000 1.039 365 G HN 1.080 nan 8.290 nan 0.000 0.523 366 S N -0.574 114.265 115.700 -1.435 0.000 2.419 366 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 366 S C 1.445 175.796 174.600 -0.416 0.000 1.019 366 S CA 1.984 59.612 58.200 -0.953 0.000 0.982 366 S CB -0.287 62.499 63.200 -0.690 0.000 0.789 366 S HN 0.646 nan 8.310 nan 0.000 0.490 367 D N 0.064 120.250 120.400 -0.356 0.000 2.340 367 D HA 0.281 4.920 4.640 -0.001 0.000 0.220 367 D C 1.438 177.664 176.300 -0.123 0.000 1.039 367 D CA 0.571 54.462 54.000 -0.182 0.000 0.866 367 D CB -0.627 40.092 40.800 -0.135 0.000 0.913 367 D HN 0.596 nan 8.370 nan 0.000 0.523 368 G N -0.060 108.652 108.800 -0.146 0.000 2.176 368 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 368 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 368 G C -0.078 174.810 174.900 -0.020 0.000 0.979 368 G CA -0.042 45.026 45.100 -0.053 0.000 0.641 368 G HN 0.511 nan 8.290 nan 0.000 0.530 369 N N 1.252 119.927 118.700 -0.041 0.000 2.524 369 N HA 0.416 5.155 4.740 -0.001 0.000 0.283 369 N C -0.649 174.915 175.510 0.090 0.000 1.142 369 N CA -0.791 52.279 53.050 0.032 0.000 0.984 369 N CB 0.649 39.159 38.487 0.038 0.000 1.155 369 N HN 0.102 nan 8.380 nan 0.000 0.467 370 D N 1.208 121.699 120.400 0.151 0.000 2.400 370 D HA -0.028 4.611 4.640 -0.001 0.000 0.238 370 D C 1.148 177.586 176.300 0.229 0.000 1.157 370 D CA 0.012 54.133 54.000 0.201 0.000 0.889 370 D CB 0.949 41.940 40.800 0.318 0.000 1.199 370 D HN 0.461 nan 8.370 nan 0.000 0.436 371 I N -0.016 120.652 120.570 0.164 0.000 2.493 371 I HA -0.029 4.140 4.170 -0.001 0.000 0.254 371 I C 0.903 177.055 176.117 0.058 0.000 1.160 371 I CA 1.074 62.365 61.300 -0.016 0.000 1.445 371 I CB 0.165 37.824 38.000 -0.568 0.000 1.086 371 I HN 0.428 nan 8.210 nan 0.000 0.433 372 G N -0.723 108.217 108.800 0.233 0.000 2.559 372 G HA2 0.391 4.350 3.960 -0.001 0.000 0.291 372 G HA3 0.391 4.350 3.960 -0.001 0.000 0.291 372 G C -3.086 172.004 174.900 0.318 0.000 1.424 372 G CA -0.833 44.443 45.100 0.294 0.000 0.786 372 G HN -0.226 nan 8.290 nan 0.000 0.485 373 P HA 0.288 nan 4.420 nan 0.000 0.268 373 P C 0.041 177.418 177.300 0.129 0.000 1.204 373 P CA -0.105 63.073 63.100 0.130 0.000 0.768 373 P CB 0.636 32.304 31.700 -0.054 0.000 0.842 374 I N 2.253 122.829 120.570 0.009 0.000 2.529 374 I HA 0.024 4.193 4.170 -0.001 0.000 0.284 374 I C 1.605 177.708 176.117 -0.023 0.000 1.082 374 I CA 0.403 61.575 61.300 -0.215 0.000 1.406 374 I CB 0.839 38.662 38.000 -0.295 0.000 1.405 374 I HN 0.442 nan 8.210 nan 0.000 0.548 375 T N 0.385 114.864 114.554 -0.125 0.000 3.069 375 T HA 0.429 4.778 4.350 -0.001 0.000 0.252 375 T C 0.894 175.400 174.700 -0.323 0.000 1.053 375 T CA 0.279 62.284 62.100 -0.158 0.000 0.964 375 T CB 0.699 69.457 68.868 -0.185 0.000 1.005 375 T HN 0.946 nan 8.240 nan 0.000 0.532 376 G N 0.709 109.333 108.800 -0.293 0.000 3.714 376 G HA2 0.009 3.968 3.960 -0.001 0.000 0.146 376 G HA3 0.009 3.968 3.960 -0.001 0.000 0.146 376 G C 0.050 174.810 174.900 -0.233 0.000 2.286 376 G CA -0.046 44.886 45.100 -0.280 0.000 1.218 376 G HN 0.573 nan 8.290 nan 0.000 0.362 377 T N 0.981 115.345 114.554 -0.316 0.000 2.899 377 T HA 0.420 4.769 4.350 -0.001 0.000 0.295 377 T C 1.640 176.195 174.700 -0.242 0.000 1.033 377 T CA 0.654 62.617 62.100 -0.229 0.000 1.084 377 T CB 0.631 69.316 68.868 -0.305 0.000 0.979 377 T HN 0.831 nan 8.240 nan 0.000 0.532 378 Y N 3.100 123.394 120.300 -0.010 0.000 2.315 378 Y HA -0.049 4.500 4.550 -0.001 0.000 0.288 378 Y C 1.836 177.824 175.900 0.146 0.000 1.154 378 Y CA 1.336 59.464 58.100 0.046 0.000 1.229 378 Y CB -0.501 38.044 38.460 0.142 0.000 0.980 378 Y HN 0.782 nan 8.280 nan 0.000 0.540 379 W N 0.773 121.705 121.300 -0.615 0.000 3.114 379 W HA 0.376 5.035 4.660 -0.001 0.000 0.279 379 W C -0.470 176.069 176.519 0.033 0.000 1.277 379 W CA -0.566 56.654 57.345 -0.209 0.000 1.630 379 W CB -0.545 28.678 29.460 -0.395 0.000 1.087 379 W HN -0.025 nan 8.180 nan 0.000 0.637 380 I N 2.625 122.784 120.570 -0.685 0.000 2.276 380 I HA 0.150 4.320 4.170 -0.001 0.000 0.290 380 I C -0.967 175.035 176.117 -0.191 0.000 1.109 380 I CA -0.749 60.233 61.300 -0.531 0.000 1.229 380 I CB -0.278 37.231 38.000 -0.820 0.000 1.452 380 I HN -0.305 nan 8.210 nan 0.000 0.497 381 Y N 5.180 125.480 120.300 0.001 0.000 2.313 381 Y HA 0.323 4.873 4.550 -0.001 0.000 0.332 381 Y C 0.545 176.575 175.900 0.216 0.000 1.071 381 Y CA -0.693 57.469 58.100 0.104 0.000 1.169 381 Y CB 1.326 39.844 38.460 0.097 0.000 1.192 381 Y HN 0.491 nan 8.280 nan 0.000 0.487 382 M N 4.920 124.760 119.600 0.399 0.000 2.194 382 M HA 0.172 4.652 4.480 -0.001 0.000 0.347 382 M C -1.745 174.816 176.300 0.435 0.000 1.439 382 M CA 0.052 55.635 55.300 0.472 0.000 1.131 382 M CB 0.052 32.908 32.600 0.427 0.000 1.733 382 M HN 0.763 nan 8.290 nan 0.000 0.467 383 Y N 8.188 128.652 120.300 0.274 0.000 2.517 383 Y HA 0.342 4.892 4.550 -0.001 0.000 0.328 383 Y C -2.260 173.723 175.900 0.139 0.000 1.130 383 Y CA -1.709 56.483 58.100 0.153 0.000 1.280 383 Y CB 0.738 39.277 38.460 0.132 0.000 1.101 383 Y HN 0.563 nan 8.280 nan 0.000 0.610 384 P HA -0.178 nan 4.420 nan 0.000 0.219 384 P C 0.779 177.816 177.300 -0.437 0.000 1.146 384 P CA 1.396 64.151 63.100 -0.575 0.000 0.808 384 P CB 0.491 31.664 31.700 -0.879 0.000 0.779 385 K N -0.065 119.991 120.400 -0.573 0.000 2.103 385 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 385 K C 2.487 178.924 176.600 -0.271 0.000 1.048 385 K CA 1.553 57.551 56.287 -0.482 0.000 0.930 385 K CB -0.969 31.123 32.500 -0.679 0.000 0.716 385 K HN 0.180 nan 8.250 nan 0.000 0.444 386 G N 1.690 110.411 108.800 -0.130 0.000 2.442 386 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 386 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 386 G C 1.423 176.275 174.900 -0.081 0.000 1.141 386 G CA 0.587 45.793 45.100 0.177 0.000 0.763 386 G HN 0.166 nan 8.290 nan 0.000 0.554 387 L N 0.882 121.813 121.223 -0.486 0.000 2.027 387 L HA 0.051 4.390 4.340 -0.001 0.000 0.206 387 L C 2.862 179.565 176.870 -0.278 0.000 1.074 387 L CA 2.569 56.965 54.840 -0.739 0.000 0.745 387 L CB -1.069 40.434 42.059 -0.926 0.000 0.898 387 L HN 0.159 nan 8.230 nan 0.000 0.433 388 T N -0.246 114.186 114.554 -0.204 0.000 2.720 388 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 388 T C 1.488 176.159 174.700 -0.049 0.000 1.037 388 T CA 1.580 63.619 62.100 -0.102 0.000 1.144 388 T CB -0.404 68.404 68.868 -0.101 0.000 0.864 388 T HN 0.387 nan 8.240 nan 0.000 0.444 389 D N 1.110 121.489 120.400 -0.035 0.000 2.123 389 D HA -0.022 4.617 4.640 -0.001 0.000 0.196 389 D C 2.145 178.477 176.300 0.053 0.000 0.992 389 D CA 0.770 54.785 54.000 0.026 0.000 0.833 389 D CB -0.427 40.415 40.800 0.069 0.000 0.954 389 D HN 0.312 nan 8.370 nan 0.000 0.455 390 L N 0.216 121.469 121.223 0.051 0.000 2.046 390 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 390 L C 2.538 179.453 176.870 0.075 0.000 1.077 390 L CA 0.588 55.483 54.840 0.091 0.000 0.747 390 L CB -0.323 41.801 42.059 0.108 0.000 0.896 390 L HN 0.049 nan 8.230 nan 0.000 0.432 391 L N -0.846 120.398 121.223 0.034 0.000 2.083 391 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 391 L C 2.410 179.313 176.870 0.055 0.000 1.083 391 L CA 0.726 55.592 54.840 0.044 0.000 0.752 391 L CB -0.384 41.690 42.059 0.024 0.000 0.899 391 L HN 0.295 nan 8.230 nan 0.000 0.433 392 L N -0.458 120.791 121.223 0.044 0.000 2.217 392 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 392 L C 2.366 179.270 176.870 0.056 0.000 1.107 392 L CA 1.576 56.442 54.840 0.043 0.000 0.783 392 L CB -0.526 41.550 42.059 0.028 0.000 0.919 392 L HN 0.287 nan 8.230 nan 0.000 0.442 393 I N -0.997 119.620 120.570 0.078 0.000 2.252 393 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 393 I C 2.521 178.720 176.117 0.137 0.000 1.102 393 I CA 0.769 62.125 61.300 0.093 0.000 1.385 393 I CB -0.104 37.977 38.000 0.134 0.000 1.064 393 I HN 0.181 nan 8.210 nan 0.000 0.414 394 M N 0.497 120.196 119.600 0.165 0.000 2.108 394 M HA -0.240 4.240 4.480 -0.001 0.000 0.261 394 M C 2.278 178.668 176.300 0.149 0.000 1.066 394 M CA 1.726 57.146 55.300 0.200 0.000 1.107 394 M CB -1.179 31.501 32.600 0.134 0.000 1.356 394 M HN 0.213 nan 8.290 nan 0.000 0.406 395 K N 0.619 121.076 120.400 0.095 0.000 2.001 395 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 395 K C 1.701 178.330 176.600 0.048 0.000 1.048 395 K CA 1.485 57.813 56.287 0.068 0.000 0.932 395 K CB 0.061 32.590 32.500 0.050 0.000 0.715 395 K HN 0.399 nan 8.250 nan 0.000 0.437 396 E N -0.030 120.188 120.200 0.030 0.000 2.230 396 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 396 E C 1.921 178.497 176.600 -0.040 0.000 0.987 396 E CA 0.719 57.119 56.400 0.000 0.000 0.841 396 E CB 0.236 29.935 29.700 -0.002 0.000 0.783 396 E HN 0.253 nan 8.360 nan 0.000 0.481 397 K N 0.003 120.354 120.400 -0.081 0.000 2.262 397 K HA 0.022 4.342 4.320 -0.001 0.000 0.200 397 K C 0.703 177.113 176.600 -0.317 0.000 1.058 397 K CA 0.316 56.450 56.287 -0.254 0.000 0.974 397 K CB 0.346 32.590 32.500 -0.428 0.000 0.910 397 K HN 0.012 nan 8.250 nan 0.000 0.484 398 Y N 0.259 120.574 120.300 0.025 0.000 2.583 398 Y HA 0.284 4.833 4.550 -0.001 0.000 0.294 398 Y C 0.936 176.854 175.900 0.031 0.000 1.170 398 Y CA 0.246 58.360 58.100 0.024 0.000 1.265 398 Y CB 0.962 39.432 38.460 0.015 0.000 1.119 398 Y HN 0.417 nan 8.280 nan 0.000 0.522 399 G N 0.678 109.554 108.800 0.126 0.000 2.176 399 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.253 399 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.253 399 G C 0.421 175.376 174.900 0.093 0.000 0.979 399 G CA 0.070 45.229 45.100 0.098 0.000 0.641 399 G HN 0.440 nan 8.290 nan 0.000 0.530 400 N N -0.405 118.356 118.700 0.103 0.000 2.727 400 N HA -0.119 4.620 4.740 -0.001 0.000 0.251 400 N C -1.163 174.399 175.510 0.088 0.000 1.040 400 N CA 1.278 54.380 53.050 0.087 0.000 0.712 400 N CB -0.496 38.029 38.487 0.065 0.000 0.912 400 N HN 0.660 nan 8.380 nan 0.000 0.545 401 P HA 0.285 nan 4.420 nan 0.000 0.274 401 P C -2.675 174.684 177.300 0.100 0.000 1.256 401 P CA -1.064 62.102 63.100 0.109 0.000 0.795 401 P CB 0.112 31.888 31.700 0.128 0.000 1.038 402 P HA 0.100 nan 4.420 nan 0.000 0.267 402 P C -0.629 176.724 177.300 0.089 0.000 1.209 402 P CA 0.421 63.563 63.100 0.069 0.000 0.763 402 P CB 0.299 32.075 31.700 0.126 0.000 0.816 403 V N 5.463 125.359 119.914 -0.031 0.000 2.555 403 V HA 0.463 4.582 4.120 -0.001 0.000 0.302 403 V C -0.364 175.609 176.094 -0.202 0.000 1.038 403 V CA -0.366 61.945 62.300 0.018 0.000 0.887 403 V CB 1.185 33.035 31.823 0.045 0.000 0.991 403 V HN 0.341 nan 8.190 nan 0.000 0.434 404 F N 4.093 124.023 119.950 -0.032 0.000 2.495 404 F HA 0.561 5.087 4.527 -0.001 0.000 0.327 404 F C 0.134 175.749 175.800 -0.307 0.000 1.103 404 F CA -0.876 56.961 58.000 -0.272 0.000 0.949 404 F CB 1.776 40.577 39.000 -0.333 0.000 1.142 404 F HN 0.195 nan 8.300 nan 0.000 0.457 405 I N 3.289 123.709 120.570 -0.250 0.000 2.311 405 I HA 0.050 4.219 4.170 -0.001 0.000 0.297 405 I C 1.331 177.217 176.117 -0.384 0.000 1.131 405 I CA 0.112 61.288 61.300 -0.206 0.000 1.289 405 I CB -0.039 37.868 38.000 -0.154 0.000 1.446 405 I HN 0.696 nan 8.210 nan 0.000 0.524 406 T N 2.192 116.601 114.554 -0.241 0.000 3.085 406 T HA 0.150 4.499 4.350 -0.001 0.000 0.263 406 T C 0.589 175.321 174.700 0.053 0.000 1.127 406 T CA 0.387 62.397 62.100 -0.150 0.000 1.103 406 T CB 0.242 68.945 68.868 -0.274 0.000 0.921 406 T HN 0.564 nan 8.240 nan 0.000 0.510 407 E N 0.594 120.786 120.200 -0.013 0.000 2.354 407 E HA 0.467 4.817 4.350 -0.001 0.000 0.283 407 E C -1.414 175.078 176.600 -0.180 0.000 0.938 407 E CA -0.758 55.676 56.400 0.057 0.000 0.777 407 E CB 1.918 31.688 29.700 0.116 0.000 1.222 407 E HN 0.253 nan 8.360 nan 0.000 0.423 408 N N 1.667 120.288 118.700 -0.132 0.000 2.827 408 N HA 0.464 5.203 4.740 -0.001 0.000 0.248 408 N C -1.230 174.397 175.510 0.193 0.000 1.074 408 N CA -0.052 52.906 53.050 -0.154 0.000 1.042 408 N CB 1.856 40.364 38.487 0.034 0.000 1.684 408 N HN 0.680 nan 8.380 nan 0.000 0.542 409 G N 1.547 110.512 108.800 0.275 0.000 2.327 409 G HA2 0.378 4.337 3.960 -0.001 0.000 0.291 409 G HA3 0.378 4.337 3.960 -0.001 0.000 0.291 409 G C -1.706 173.196 174.900 0.003 0.000 1.290 409 G CA -0.371 44.915 45.100 0.310 0.000 0.857 409 G HN 0.774 nan 8.290 nan 0.000 0.520 410 I N -2.892 117.588 120.570 -0.150 0.000 3.174 410 I HA 0.946 5.115 4.170 -0.001 0.000 0.313 410 I C -0.166 175.474 176.117 -0.795 0.000 1.155 410 I CA -1.448 59.558 61.300 -0.491 0.000 0.977 410 I CB 2.037 39.604 38.000 -0.722 0.000 1.248 410 I HN 1.277 nan 8.210 nan 0.000 0.453 411 A N 1.606 123.752 122.820 -1.123 0.000 2.340 411 A HA 0.685 5.004 4.320 -0.001 0.000 0.331 411 A C -1.294 175.924 177.584 -0.610 0.000 1.140 411 A CA -0.560 50.758 52.037 -1.198 0.000 0.801 411 A CB 0.874 19.062 19.000 -1.354 0.000 1.234 411 A HN 0.744 nan 8.150 nan 0.000 0.469 412 D N 1.263 121.409 120.400 -0.424 0.000 2.256 412 D HA 0.455 5.094 4.640 -0.001 0.000 0.240 412 D C -0.669 175.509 176.300 -0.202 0.000 1.062 412 D CA 0.033 53.859 54.000 -0.290 0.000 0.832 412 D CB 1.882 42.550 40.800 -0.220 0.000 1.135 412 D HN 0.163 nan 8.370 nan 0.000 0.484 413 V N 1.961 121.777 119.914 -0.163 0.000 2.472 413 V HA 0.118 4.238 4.120 -0.001 0.000 0.290 413 V C 0.476 176.544 176.094 -0.042 0.000 1.037 413 V CA -0.823 61.427 62.300 -0.084 0.000 0.908 413 V CB 1.720 33.505 31.823 -0.063 0.000 0.985 413 V HN 0.406 nan 8.190 nan 0.000 0.454 414 E N 3.093 123.292 120.200 -0.002 0.000 2.417 414 E HA 0.386 4.736 4.350 -0.001 0.000 0.261 414 E C 1.054 177.660 176.600 0.010 0.000 1.000 414 E CA 1.352 57.762 56.400 0.016 0.000 0.919 414 E CB 0.296 30.023 29.700 0.045 0.000 0.955 414 E HN 0.962 nan 8.360 nan 0.000 0.455 415 G N 4.146 112.948 108.800 0.003 0.000 2.213 415 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.226 415 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.226 415 G C -0.054 174.842 174.900 -0.007 0.000 0.992 415 G CA -0.024 45.079 45.100 0.004 0.000 0.632 415 G HN 0.683 nan 8.290 nan 0.000 0.511 416 D N 1.819 122.205 120.400 -0.024 0.000 2.344 416 D HA 0.309 4.948 4.640 -0.001 0.000 0.253 416 D C 1.808 178.089 176.300 -0.032 0.000 1.255 416 D CA 0.267 54.245 54.000 -0.036 0.000 0.894 416 D CB 0.384 41.141 40.800 -0.072 0.000 1.067 416 D HN 0.657 nan 8.370 nan 0.000 0.492 417 E N 1.441 121.632 120.200 -0.015 0.000 2.333 417 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 417 E C 1.135 177.733 176.600 -0.002 0.000 1.007 417 E CA 0.810 57.207 56.400 -0.005 0.000 0.845 417 E CB -0.165 29.538 29.700 0.005 0.000 0.766 417 E HN 0.362 nan 8.360 nan 0.000 0.507 418 S N -0.220 115.472 115.700 -0.013 0.000 2.603 418 S HA 0.079 4.548 4.470 -0.001 0.000 0.220 418 S C 1.098 175.680 174.600 -0.028 0.000 0.967 418 S CA -0.128 58.073 58.200 0.002 0.000 0.920 418 S CB 0.246 63.443 63.200 -0.006 0.000 0.773 418 S HN 0.167 nan 8.310 nan 0.000 0.529 419 M N 2.536 122.097 119.600 -0.065 0.000 2.693 419 M HA 0.365 4.845 4.480 -0.001 0.000 0.224 419 M C -2.417 173.843 176.300 -0.066 0.000 1.149 419 M CA -1.880 53.360 55.300 -0.101 0.000 0.622 419 M CB 1.258 33.752 32.600 -0.176 0.000 1.443 419 M HN 0.065 nan 8.290 nan 0.000 0.431 420 P HA 0.028 nan 4.420 nan 0.000 0.225 420 P C -0.042 177.229 177.300 -0.048 0.000 1.156 420 P CA 0.712 63.795 63.100 -0.029 0.000 0.787 420 P CB 0.386 32.081 31.700 -0.009 0.000 0.802 421 D N 0.826 121.193 120.400 -0.056 0.000 2.441 421 D HA 0.140 4.779 4.640 -0.001 0.000 0.231 421 D C -1.494 174.722 176.300 -0.140 0.000 1.073 421 D CA -2.688 51.258 54.000 -0.089 0.000 0.850 421 D CB 1.473 42.241 40.800 -0.053 0.000 1.062 421 D HN -0.053 nan 8.370 nan 0.000 0.524 422 P HA -0.125 nan 4.420 nan 0.000 0.220 422 P C 1.335 178.466 177.300 -0.282 0.000 1.144 422 P CA 0.740 63.666 63.100 -0.291 0.000 0.800 422 P CB 0.522 31.909 31.700 -0.522 0.000 0.772 423 L N -0.903 120.160 121.223 -0.266 0.000 2.446 423 L HA 0.127 4.466 4.340 -0.001 0.000 0.219 423 L C 1.287 178.119 176.870 -0.064 0.000 1.116 423 L CA 0.418 55.163 54.840 -0.157 0.000 0.844 423 L CB -0.610 41.363 42.059 -0.143 0.000 0.970 423 L HN -0.115 nan 8.230 nan 0.000 0.457 424 D N 1.538 121.909 120.400 -0.049 0.000 2.845 424 D HA -0.011 4.628 4.640 -0.001 0.000 0.235 424 D C 0.007 176.312 176.300 0.008 0.000 1.158 424 D CA -0.247 53.777 54.000 0.041 0.000 0.990 424 D CB 0.005 40.862 40.800 0.094 0.000 1.094 424 D HN 0.194 nan 8.370 nan 0.000 0.486 425 D N 1.109 121.474 120.400 -0.058 0.000 2.994 425 D HA -0.070 4.570 4.640 -0.001 0.000 0.240 425 D C 1.624 177.810 176.300 -0.190 0.000 1.195 425 D CA -0.729 53.153 54.000 -0.196 0.000 0.957 425 D CB -0.776 39.934 40.800 -0.149 0.000 1.105 425 D HN 0.511 nan 8.370 nan 0.000 0.477 426 W N 1.035 122.264 121.300 -0.119 0.000 2.392 426 W HA -0.077 4.582 4.660 -0.001 0.000 0.279 426 W C 0.893 177.317 176.519 -0.158 0.000 1.225 426 W CA 0.079 57.350 57.345 -0.123 0.000 1.233 426 W CB -0.571 28.827 29.460 -0.103 0.000 1.122 426 W HN 0.051 nan 8.180 nan 0.000 0.561 427 K N 0.878 120.664 120.400 -1.023 0.000 2.025 427 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 427 K C 2.390 178.729 176.600 -0.435 0.000 1.049 427 K CA 1.843 57.495 56.287 -1.058 0.000 0.933 427 K CB -0.418 31.134 32.500 -1.581 0.000 0.714 427 K HN 0.045 nan 8.250 nan 0.000 0.438 428 R N 1.192 121.472 120.500 -0.367 0.000 2.081 428 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 428 R C 2.328 178.623 176.300 -0.008 0.000 1.131 428 R CA 1.170 57.174 56.100 -0.159 0.000 0.960 428 R CB -0.301 29.913 30.300 -0.143 0.000 0.856 428 R HN 0.089 nan 8.270 nan 0.000 0.436 429 L N 1.479 122.663 121.223 -0.065 0.000 2.017 429 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 429 L C 1.723 178.494 176.870 -0.165 0.000 1.073 429 L CA 2.381 57.139 54.840 -0.138 0.000 0.745 429 L CB -0.823 41.133 42.059 -0.170 0.000 0.894 429 L HN 0.243 nan 8.230 nan 0.000 0.432 430 D N -2.114 118.276 120.400 -0.015 0.000 2.117 430 D HA -0.305 4.334 4.640 -0.001 0.000 0.197 430 D C 2.163 178.552 176.300 0.149 0.000 0.987 430 D CA 1.562 55.601 54.000 0.064 0.000 0.829 430 D CB -0.311 40.670 40.800 0.303 0.000 0.961 430 D HN 0.524 nan 8.370 nan 0.000 0.460 431 Y N 0.646 121.026 120.300 0.133 0.000 2.128 431 Y HA -0.178 4.372 4.550 -0.001 0.000 0.284 431 Y C 1.959 178.001 175.900 0.236 0.000 1.154 431 Y CA 1.559 59.798 58.100 0.231 0.000 1.149 431 Y CB -0.233 38.331 38.460 0.175 0.000 0.976 431 Y HN 0.011 nan 8.280 nan 0.000 0.505 432 L N 0.062 121.493 121.223 0.347 0.000 2.046 432 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 432 L C 2.539 179.392 176.870 -0.028 0.000 1.077 432 L CA 1.663 56.640 54.840 0.228 0.000 0.747 432 L CB -0.652 41.549 42.059 0.237 0.000 0.896 432 L HN 0.346 nan 8.230 nan 0.000 0.432 433 Q N -0.345 119.316 119.800 -0.231 0.000 2.084 433 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 433 Q C 2.352 178.271 176.000 -0.136 0.000 0.978 433 Q CA 1.362 56.957 55.803 -0.346 0.000 0.844 433 Q CB -0.097 28.327 28.738 -0.524 0.000 0.898 433 Q HN 0.439 nan 8.270 nan 0.000 0.426 434 R N -0.522 119.926 120.500 -0.087 0.000 2.092 434 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 434 R C 1.820 178.012 176.300 -0.179 0.000 1.119 434 R CA 1.297 57.327 56.100 -0.117 0.000 0.970 434 R CB -0.128 30.082 30.300 -0.150 0.000 0.864 434 R HN 0.382 nan 8.270 nan 0.000 0.440 435 H N -0.141 118.846 119.070 -0.139 0.000 2.436 435 H HA 0.073 4.628 4.556 -0.001 0.000 0.294 435 H C 1.842 177.196 175.328 0.043 0.000 1.048 435 H CA 0.991 56.999 56.048 -0.068 0.000 1.353 435 H CB 0.093 29.820 29.762 -0.059 0.000 1.414 435 H HN 0.091 nan 8.280 nan 0.000 0.536 436 I N -0.732 119.901 120.570 0.104 0.000 2.315 436 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 436 I C 2.412 178.747 176.117 0.364 0.000 1.117 436 I CA 1.148 62.541 61.300 0.154 0.000 1.404 436 I CB -0.152 37.887 38.000 0.066 0.000 1.071 436 I HN 0.214 nan 8.210 nan 0.000 0.419 437 S N 0.511 116.368 115.700 0.262 0.000 2.383 437 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 437 S C 2.190 176.894 174.600 0.174 0.000 1.026 437 S CA 1.243 59.653 58.200 0.349 0.000 0.981 437 S CB -0.117 63.252 63.200 0.281 0.000 0.818 437 S HN 0.462 nan 8.310 nan 0.000 0.472 438 A N 0.619 123.469 122.820 0.050 0.000 1.969 438 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 438 A C 2.251 179.862 177.584 0.045 0.000 1.169 438 A CA 1.522 53.538 52.037 -0.034 0.000 0.635 438 A CB -0.774 18.117 19.000 -0.181 0.000 0.810 438 A HN 0.444 nan 8.150 nan 0.000 0.445 439 V N 0.209 120.218 119.914 0.157 0.000 2.358 439 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 439 V C 2.564 178.804 176.094 0.244 0.000 1.047 439 V CA 2.319 64.752 62.300 0.222 0.000 1.035 439 V CB -0.516 31.505 31.823 0.329 0.000 0.658 439 V HN 0.644 nan 8.190 nan 0.000 0.452 440 K N 0.887 121.460 120.400 0.289 0.000 2.063 440 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 440 K C 1.691 178.273 176.600 -0.030 0.000 1.048 440 K CA 1.948 58.270 56.287 0.058 0.000 0.928 440 K CB -0.658 31.827 32.500 -0.024 0.000 0.713 440 K HN 0.442 nan 8.250 nan 0.000 0.442 441 D N 0.164 120.556 120.400 -0.013 0.000 2.123 441 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 441 D C 1.774 178.058 176.300 -0.027 0.000 0.992 441 D CA 1.662 55.632 54.000 -0.050 0.000 0.833 441 D CB -0.386 40.383 40.800 -0.052 0.000 0.954 441 D HN 0.372 nan 8.370 nan 0.000 0.455 442 A N 0.742 123.566 122.820 0.006 0.000 1.902 442 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 442 A C 2.398 179.998 177.584 0.026 0.000 1.181 442 A CA 0.850 52.898 52.037 0.017 0.000 0.623 442 A CB -0.685 18.336 19.000 0.036 0.000 0.818 442 A HN 0.189 nan 8.150 nan 0.000 0.443 443 I N -0.083 120.513 120.570 0.043 0.000 2.226 443 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 443 I C 1.637 177.751 176.117 -0.006 0.000 1.100 443 I CA 1.361 62.685 61.300 0.041 0.000 1.374 443 I CB -0.445 37.595 38.000 0.066 0.000 1.057 443 I HN 0.227 nan 8.210 nan 0.000 0.413 444 D N 0.626 120.999 120.400 -0.045 0.000 2.218 444 D HA -0.182 4.457 4.640 -0.001 0.000 0.204 444 D C 1.838 178.114 176.300 -0.040 0.000 0.976 444 D CA 1.146 55.106 54.000 -0.067 0.000 0.853 444 D CB -0.169 40.567 40.800 -0.106 0.000 0.939 444 D HN 0.482 nan 8.370 nan 0.000 0.481 445 Q N -0.872 118.913 119.800 -0.025 0.000 2.280 445 Q HA 0.302 4.641 4.340 -0.001 0.000 0.202 445 Q C 0.986 176.986 176.000 0.000 0.000 0.903 445 Q CA 0.344 56.138 55.803 -0.014 0.000 0.948 445 Q CB 0.919 29.649 28.738 -0.013 0.000 1.058 445 Q HN 0.267 nan 8.270 nan 0.000 0.493 446 G N 0.462 109.266 108.800 0.006 0.000 2.176 446 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.232 446 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.232 446 G C 0.261 175.179 174.900 0.031 0.000 0.986 446 G CA -0.164 44.946 45.100 0.018 0.000 0.643 446 G HN 0.507 nan 8.290 nan 0.000 0.522 447 A N 0.342 123.183 122.820 0.035 0.000 2.440 447 A HA 0.511 4.830 4.320 -0.001 0.000 0.251 447 A C 0.414 178.031 177.584 0.055 0.000 1.089 447 A CA 0.702 52.767 52.037 0.047 0.000 0.779 447 A CB 0.390 19.419 19.000 0.048 0.000 1.022 447 A HN 0.406 nan 8.150 nan 0.000 0.492 448 D N 2.724 123.153 120.400 0.049 0.000 2.619 448 D HA 0.300 4.939 4.640 -0.001 0.000 0.224 448 D C -0.507 175.796 176.300 0.007 0.000 1.133 448 D CA 0.090 54.114 54.000 0.040 0.000 1.017 448 D CB -0.317 40.505 40.800 0.038 0.000 1.077 448 D HN 0.117 nan 8.370 nan 0.000 0.503 449 V N 4.326 124.266 119.914 0.044 0.000 2.383 449 V HA 0.300 4.419 4.120 -0.001 0.000 0.275 449 V C 1.433 177.517 176.094 -0.017 0.000 1.036 449 V CA -0.596 61.710 62.300 0.011 0.000 0.889 449 V CB 1.486 33.397 31.823 0.146 0.000 0.985 449 V HN 0.297 nan 8.190 nan 0.000 0.459 450 R N 2.960 123.162 120.500 -0.496 0.000 2.308 450 R HA 0.394 4.733 4.340 -0.001 0.000 0.202 450 R C 0.663 176.188 176.300 -1.292 0.000 0.898 450 R CA 0.536 56.161 56.100 -0.792 0.000 1.046 450 R CB 1.035 30.595 30.300 -1.232 0.000 1.026 450 R HN 0.830 nan 8.270 nan 0.000 0.512 451 G N -0.479 107.512 108.800 -1.348 0.000 2.506 451 G HA2 0.223 4.183 3.960 -0.001 0.000 0.292 451 G HA3 0.223 4.183 3.960 -0.001 0.000 0.292 451 G C -2.089 172.350 174.900 -0.769 0.000 1.425 451 G CA -0.550 43.672 45.100 -1.464 0.000 0.788 451 G HN 0.148 nan 8.290 nan 0.000 0.490 452 H N 0.126 118.818 119.070 -0.630 0.000 2.924 452 H HA 0.591 5.146 4.556 -0.001 0.000 0.333 452 H C -1.673 173.762 175.328 0.179 0.000 0.979 452 H CA -0.637 55.295 56.048 -0.194 0.000 1.326 452 H CB 1.108 30.887 29.762 0.028 0.000 1.600 452 H HN 0.207 nan 8.280 nan 0.000 0.520 453 F N 3.030 122.833 119.950 -0.245 0.000 2.402 453 F HA 0.232 4.759 4.527 -0.001 0.000 0.355 453 F C 0.858 176.580 175.800 -0.131 0.000 1.123 453 F CA -0.846 57.095 58.000 -0.098 0.000 1.021 453 F CB 1.553 40.507 39.000 -0.075 0.000 1.160 453 F HN 0.279 nan 8.300 nan 0.000 0.451 454 T N 3.986 118.671 114.554 0.219 0.000 2.870 454 T HA -0.036 4.313 4.350 -0.001 0.000 0.300 454 T C -0.212 174.614 174.700 0.210 0.000 0.989 454 T CA -0.278 61.964 62.100 0.237 0.000 1.139 454 T CB 0.423 69.453 68.868 0.270 0.000 0.920 454 T HN 0.563 nan 8.240 nan 0.000 0.537 455 W N 3.432 124.819 121.300 0.145 0.000 2.356 455 W HA 0.436 5.095 4.660 -0.001 0.000 0.311 455 W C 0.381 177.016 176.519 0.193 0.000 1.328 455 W CA -0.234 57.203 57.345 0.154 0.000 1.251 455 W CB 0.216 29.794 29.460 0.197 0.000 1.280 455 W HN 0.981 nan 8.180 nan 0.000 0.524 456 G N 5.863 114.059 108.800 -1.007 0.000 3.002 456 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.224 456 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.224 456 G C -0.295 174.403 174.900 -0.337 0.000 1.013 456 G CA -0.168 44.488 45.100 -0.739 0.000 1.200 456 G HN 0.801 nan 8.290 nan 0.000 0.589 457 L N 1.543 122.562 121.223 -0.341 0.000 2.056 457 L HA 0.433 4.772 4.340 -0.001 0.000 0.207 457 L C 1.360 178.131 176.870 -0.166 0.000 1.078 457 L CA 2.363 57.084 54.840 -0.199 0.000 0.749 457 L CB -0.166 41.785 42.059 -0.181 0.000 0.901 457 L HN 0.858 nan 8.230 nan 0.000 0.433 458 I N -4.048 116.408 120.570 -0.191 0.000 2.934 458 I HA 0.441 4.610 4.170 -0.001 0.000 0.306 458 I C -0.964 175.087 176.117 -0.109 0.000 1.110 458 I CA -1.175 60.050 61.300 -0.123 0.000 1.019 458 I CB 1.215 39.149 38.000 -0.111 0.000 1.227 458 I HN -0.251 nan 8.210 nan 0.000 0.434 459 D N 3.212 123.585 120.400 -0.045 0.000 2.472 459 D HA 0.225 4.865 4.640 -0.001 0.000 0.237 459 D C -0.505 175.814 176.300 0.031 0.000 1.141 459 D CA 0.699 54.710 54.000 0.018 0.000 0.875 459 D CB 0.621 41.429 40.800 0.014 0.000 1.192 459 D HN 0.838 nan 8.370 nan 0.000 0.450 460 N N -0.853 117.908 118.700 0.102 0.000 3.344 460 N HA 0.282 5.022 4.740 -0.001 0.000 0.296 460 N C -1.385 174.166 175.510 0.068 0.000 1.571 460 N CA -0.923 52.199 53.050 0.120 0.000 0.844 460 N CB 0.323 38.805 38.487 -0.008 0.000 1.718 460 N HN 0.195 nan 8.380 nan 0.000 0.589 461 F N 1.024 120.792 119.950 -0.304 0.000 2.468 461 F HA 0.278 4.804 4.527 -0.001 0.000 0.356 461 F C 0.593 175.979 175.800 -0.689 0.000 1.167 461 F CA -0.400 57.132 58.000 -0.780 0.000 1.135 461 F CB 0.395 38.933 39.000 -0.771 0.000 1.197 461 F HN 0.633 nan 8.300 nan 0.000 0.569 462 E N 7.198 126.891 120.200 -0.846 0.000 2.261 462 E HA 0.147 4.496 4.350 -0.001 0.000 0.308 462 E C -0.048 176.151 176.600 -0.669 0.000 1.400 462 E CA -0.026 56.025 56.400 -0.582 0.000 1.542 462 E CB -0.562 29.102 29.700 -0.059 0.000 1.369 462 E HN 0.695 nan 8.360 nan 0.000 0.493 463 W N 0.409 121.181 121.300 -0.880 0.000 2.164 463 W HA -0.496 4.163 4.660 -0.001 0.000 0.291 463 W C 2.200 178.467 176.519 -0.420 0.000 1.276 463 W CA 1.740 58.650 57.345 -0.725 0.000 1.209 463 W CB -1.845 27.310 29.460 -0.507 0.000 0.887 463 W HN 0.465 nan 8.180 nan 0.000 0.530 464 S N 0.501 116.397 115.700 0.327 0.000 2.547 464 S HA -0.006 4.463 4.470 -0.001 0.000 0.235 464 S C 1.073 175.745 174.600 0.119 0.000 0.980 464 S CA 1.473 59.862 58.200 0.315 0.000 0.941 464 S CB -0.402 63.019 63.200 0.369 0.000 0.763 464 S HN 0.385 nan 8.310 nan 0.000 0.532 465 L N 0.737 121.958 121.223 -0.004 0.000 2.640 465 L HA 0.343 4.683 4.340 -0.001 0.000 0.230 465 L C 1.694 178.481 176.870 -0.138 0.000 1.123 465 L CA 0.094 54.933 54.840 -0.002 0.000 0.900 465 L CB -0.739 41.373 42.059 0.089 0.000 1.146 465 L HN 0.584 nan 8.230 nan 0.000 0.484 466 G N 0.485 109.024 108.800 -0.434 0.000 2.582 466 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.288 466 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.288 466 G C 0.085 174.643 174.900 -0.570 0.000 1.247 466 G CA 0.667 45.421 45.100 -0.577 0.000 0.972 466 G HN 0.208 nan 8.290 nan 0.000 0.557 467 Y N 1.818 122.136 120.300 0.030 0.000 2.490 467 Y HA 0.250 4.799 4.550 -0.001 0.000 0.281 467 Y C 2.957 178.877 175.900 0.032 0.000 1.174 467 Y CA 1.175 59.298 58.100 0.038 0.000 1.295 467 Y CB 0.056 38.556 38.460 0.066 0.000 1.062 467 Y HN 0.610 nan 8.280 nan 0.000 0.522 468 S N -1.571 114.190 115.700 0.103 0.000 2.442 468 S HA -0.066 4.403 4.470 -0.001 0.000 0.236 468 S C 0.864 175.499 174.600 0.058 0.000 1.007 468 S CA 0.537 58.788 58.200 0.086 0.000 0.965 468 S CB -0.255 62.988 63.200 0.072 0.000 0.773 468 S HN 0.127 nan 8.310 nan 0.000 0.504 469 S N 1.880 117.614 115.700 0.056 0.000 2.474 469 S HA 0.476 4.946 4.470 -0.001 0.000 0.321 469 S C -0.470 174.171 174.600 0.068 0.000 1.080 469 S CA -0.797 57.422 58.200 0.031 0.000 1.106 469 S CB 1.000 64.272 63.200 0.120 0.000 0.984 469 S HN 0.383 nan 8.310 nan 0.000 0.464 470 R N 2.299 122.784 120.500 -0.026 0.000 2.215 470 R HA 0.328 4.667 4.340 -0.001 0.000 0.336 470 R C -0.567 175.694 176.300 -0.065 0.000 0.996 470 R CA -0.232 55.888 56.100 0.034 0.000 0.847 470 R CB 0.505 30.836 30.300 0.052 0.000 1.127 470 R HN 0.581 nan 8.270 nan 0.000 0.465 471 F N 0.408 120.384 119.950 0.044 0.000 2.695 471 F HA 0.214 4.740 4.527 -0.001 0.000 0.303 471 F C 1.650 177.432 175.800 -0.030 0.000 1.091 471 F CA -0.251 57.784 58.000 0.057 0.000 1.300 471 F CB 0.804 39.949 39.000 0.242 0.000 1.071 471 F HN 0.600 nan 8.300 nan 0.000 0.578 472 G N 0.176 109.034 108.800 0.096 0.000 2.527 472 G HA2 0.284 4.244 3.960 -0.001 0.000 0.248 472 G HA3 0.284 4.244 3.960 -0.001 0.000 0.248 472 G C 0.811 175.736 174.900 0.040 0.000 1.231 472 G CA -0.418 44.692 45.100 0.016 0.000 0.838 472 G HN 0.225 nan 8.290 nan 0.000 0.570 473 L N 0.581 121.820 121.223 0.027 0.000 2.341 473 L HA 0.107 4.446 4.340 -0.001 0.000 0.214 473 L C 0.373 177.281 176.870 0.064 0.000 1.115 473 L CA 0.410 55.294 54.840 0.073 0.000 0.820 473 L CB 0.033 42.130 42.059 0.063 0.000 0.944 473 L HN 0.158 nan 8.230 nan 0.000 0.452 474 V N -0.854 119.078 119.914 0.030 0.000 2.448 474 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 474 V C -0.634 175.507 176.094 0.078 0.000 1.025 474 V CA -0.891 61.434 62.300 0.042 0.000 0.859 474 V CB 1.528 33.341 31.823 -0.017 0.000 0.988 474 V HN -0.030 nan 8.190 nan 0.000 0.431 475 Y N 5.725 126.010 120.300 -0.025 0.000 2.336 475 Y HA 0.448 4.997 4.550 -0.001 0.000 0.331 475 Y C -0.103 175.779 175.900 -0.030 0.000 1.211 475 Y CA -0.592 57.494 58.100 -0.024 0.000 1.346 475 Y CB 0.732 39.179 38.460 -0.021 0.000 1.271 475 Y HN 0.404 nan 8.280 nan 0.000 0.538 476 I N 6.167 126.341 120.570 -0.661 0.000 2.382 476 I HA 0.096 4.265 4.170 -0.001 0.000 0.285 476 I C -0.544 175.006 176.117 -0.946 0.000 1.007 476 I CA -0.701 60.266 61.300 -0.554 0.000 1.142 476 I CB 1.123 38.928 38.000 -0.325 0.000 1.289 476 I HN 0.610 nan 8.210 nan 0.000 0.453 477 D N 6.971 127.016 120.400 -0.592 0.000 2.422 477 D HA 0.115 4.754 4.640 -0.001 0.000 0.227 477 D C 1.115 177.277 176.300 -0.231 0.000 1.190 477 D CA -0.062 53.719 54.000 -0.365 0.000 0.905 477 D CB 0.869 41.658 40.800 -0.018 0.000 1.034 477 D HN 0.418 nan 8.370 nan 0.000 0.507 478 K N 2.127 122.378 120.400 -0.248 0.000 2.280 478 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 478 K C 0.867 177.396 176.600 -0.118 0.000 1.047 478 K CA 0.883 57.053 56.287 -0.195 0.000 0.942 478 K CB 0.167 32.532 32.500 -0.225 0.000 0.739 478 K HN 0.272 nan 8.250 nan 0.000 0.457 479 N N 0.581 119.239 118.700 -0.071 0.000 2.336 479 N HA -0.057 4.683 4.740 -0.001 0.000 0.189 479 N C -0.241 175.250 175.510 -0.032 0.000 1.113 479 N CA 0.378 53.404 53.050 -0.040 0.000 0.858 479 N CB 0.493 38.973 38.487 -0.012 0.000 0.970 479 N HN 0.034 nan 8.380 nan 0.000 0.471 480 D N -0.430 119.946 120.400 -0.040 0.000 2.963 480 D HA 0.235 4.874 4.640 -0.001 0.000 0.361 480 D C 0.499 176.770 176.300 -0.049 0.000 1.317 480 D CA -0.503 53.478 54.000 -0.031 0.000 0.832 480 D CB -0.492 40.305 40.800 -0.007 0.000 1.135 480 D HN 0.191 nan 8.370 nan 0.000 0.476 481 G N 2.197 110.962 108.800 -0.059 0.000 2.225 481 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.267 481 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.267 481 G C 0.670 175.522 174.900 -0.079 0.000 1.024 481 G CA 0.411 45.472 45.100 -0.065 0.000 0.784 481 G HN 0.626 nan 8.290 nan 0.000 0.507 482 N N -1.602 117.034 118.700 -0.106 0.000 2.747 482 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 482 N C 0.655 176.095 175.510 -0.116 0.000 1.107 482 N CA 1.236 54.206 53.050 -0.133 0.000 0.707 482 N CB -0.374 38.045 38.487 -0.113 0.000 1.054 482 N HN 0.927 nan 8.380 nan 0.000 0.555 483 K N 1.144 121.488 120.400 -0.095 0.000 2.485 483 K HA 0.106 4.425 4.320 -0.001 0.000 0.277 483 K C -0.090 176.467 176.600 -0.072 0.000 0.990 483 K CA 0.111 56.358 56.287 -0.067 0.000 0.994 483 K CB 0.500 32.979 32.500 -0.034 0.000 0.906 483 K HN 0.018 nan 8.250 nan 0.000 0.488 484 R N 3.088 123.556 120.500 -0.054 0.000 2.265 484 R HA 0.232 4.571 4.340 -0.001 0.000 0.314 484 R C -0.809 175.496 176.300 0.009 0.000 1.053 484 R CA -0.030 56.046 56.100 -0.041 0.000 0.931 484 R CB 1.001 31.266 30.300 -0.058 0.000 1.024 484 R HN 0.465 nan 8.270 nan 0.000 0.457 485 K N 3.451 123.892 120.400 0.067 0.000 2.507 485 K HA 0.350 4.669 4.320 -0.001 0.000 0.252 485 K C -0.624 176.033 176.600 0.095 0.000 0.943 485 K CA -0.581 55.765 56.287 0.097 0.000 0.808 485 K CB 2.005 34.608 32.500 0.172 0.000 1.142 485 K HN 0.278 nan 8.250 nan 0.000 0.426 486 L N 3.587 124.844 121.223 0.056 0.000 2.455 486 L HA 0.129 4.468 4.340 -0.001 0.000 0.272 486 L C 0.527 177.434 176.870 0.063 0.000 1.174 486 L CA 0.245 55.120 54.840 0.057 0.000 0.869 486 L CB -0.008 42.080 42.059 0.047 0.000 1.130 486 L HN 0.447 nan 8.230 nan 0.000 0.474 487 K N 2.234 122.679 120.400 0.074 0.000 2.209 487 K HA 0.171 4.490 4.320 -0.001 0.000 0.238 487 K C 0.824 177.471 176.600 0.077 0.000 1.028 487 K CA -0.807 55.512 56.287 0.055 0.000 0.935 487 K CB 1.079 33.608 32.500 0.049 0.000 1.162 487 K HN 0.385 nan 8.250 nan 0.000 0.485 488 K N 0.960 121.399 120.400 0.066 0.000 2.074 488 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 488 K C 1.944 178.630 176.600 0.143 0.000 1.048 488 K CA 2.283 58.626 56.287 0.094 0.000 0.926 488 K CB -0.141 32.411 32.500 0.086 0.000 0.713 488 K HN 0.645 nan 8.250 nan 0.000 0.444 489 S N 0.390 116.173 115.700 0.138 0.000 2.368 489 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 489 S C 2.242 177.062 174.600 0.368 0.000 1.030 489 S CA 1.025 59.351 58.200 0.209 0.000 0.999 489 S CB -0.523 62.785 63.200 0.181 0.000 0.844 489 S HN 0.417 nan 8.310 nan 0.000 0.459 490 A N 2.334 125.326 122.820 0.287 0.000 1.902 490 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 490 A C 2.268 180.005 177.584 0.256 0.000 1.181 490 A CA 1.636 53.844 52.037 0.285 0.000 0.623 490 A CB -0.622 18.465 19.000 0.146 0.000 0.818 490 A HN 0.607 nan 8.150 nan 0.000 0.443 491 K N -1.958 118.556 120.400 0.191 0.000 2.148 491 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 491 K C 1.754 178.446 176.600 0.153 0.000 1.050 491 K CA 1.431 57.802 56.287 0.140 0.000 0.942 491 K CB -0.242 32.323 32.500 0.109 0.000 0.724 491 K HN 0.741 nan 8.250 nan 0.000 0.446 492 W N 0.829 122.140 121.300 0.019 0.000 2.358 492 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 492 W C 1.425 177.902 176.519 -0.070 0.000 1.208 492 W CA 1.235 58.540 57.345 -0.067 0.000 1.274 492 W CB -0.380 28.974 29.460 -0.176 0.000 1.138 492 W HN -0.081 nan 8.180 nan 0.000 0.515 493 F N 0.680 120.612 119.950 -0.029 0.000 2.171 493 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 493 F C 2.688 178.378 175.800 -0.184 0.000 1.090 493 F CA 1.962 59.831 58.000 -0.217 0.000 1.293 493 F CB -0.778 38.219 39.000 -0.006 0.000 1.013 493 F HN -0.257 nan 8.300 nan 0.000 0.486 494 S N -0.275 115.467 115.700 0.069 0.000 2.370 494 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 494 S C 1.998 176.552 174.600 -0.076 0.000 1.033 494 S CA 1.451 59.658 58.200 0.012 0.000 1.011 494 S CB -0.295 62.917 63.200 0.020 0.000 0.852 494 S HN 0.325 nan 8.310 nan 0.000 0.457 495 K N 0.177 120.483 120.400 -0.157 0.000 2.031 495 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 495 K C 1.947 178.370 176.600 -0.295 0.000 1.049 495 K CA 1.051 57.216 56.287 -0.202 0.000 0.939 495 K CB -0.299 32.081 32.500 -0.201 0.000 0.717 495 K HN 0.304 nan 8.250 nan 0.000 0.438 496 F N 2.206 121.711 119.950 -0.742 0.000 2.120 496 F HA -0.195 4.332 4.527 -0.001 0.000 0.300 496 F C 1.153 176.687 175.800 -0.445 0.000 1.095 496 F CA 1.988 59.486 58.000 -0.836 0.000 1.249 496 F CB -0.236 37.835 39.000 -1.549 0.000 0.995 496 F HN 0.135 nan 8.300 nan 0.000 0.480 497 N N -0.481 118.098 118.700 -0.201 0.000 2.383 497 N HA 0.015 4.755 4.740 -0.001 0.000 0.192 497 N C 0.094 175.528 175.510 -0.127 0.000 1.141 497 N CA 0.593 53.555 53.050 -0.147 0.000 0.851 497 N CB 0.110 38.616 38.487 0.031 0.000 0.976 497 N HN 0.056 nan 8.380 nan 0.000 0.465 498 S N 0.099 115.707 115.700 -0.154 0.000 3.614 498 S HA -0.129 4.340 4.470 -0.001 0.000 0.360 498 S C 0.103 174.667 174.600 -0.060 0.000 1.023 498 S CA 0.035 58.172 58.200 -0.105 0.000 1.114 498 S CB -1.487 61.652 63.200 -0.101 0.000 0.907 498 S HN 0.167 nan 8.310 nan 0.000 0.470 499 V N 3.411 123.296 119.914 -0.048 0.000 2.521 499 V HA 0.195 4.315 4.120 -0.001 0.000 0.286 499 V C -0.750 175.329 176.094 -0.025 0.000 1.034 499 V CA -1.269 61.015 62.300 -0.026 0.000 1.045 499 V CB 0.044 31.858 31.823 -0.015 0.000 0.974 499 V HN 0.328 nan 8.190 nan 0.000 0.480 500 P HA 0.174 nan 4.420 nan 0.000 0.268 500 P C -0.705 176.586 177.300 -0.014 0.000 1.205 500 P CA -0.310 62.780 63.100 -0.016 0.000 0.771 500 P CB 0.577 32.269 31.700 -0.012 0.000 0.858 501 K N 2.866 123.259 120.400 -0.013 0.000 2.087 501 K HA 0.553 4.872 4.320 -0.001 0.000 0.255 501 K C -1.312 175.282 176.600 -0.009 0.000 0.988 501 K CA -1.607 54.674 56.287 -0.010 0.000 0.915 501 K CB -0.493 32.002 32.500 -0.009 0.000 1.043 501 K HN 0.426 nan 8.250 nan 0.000 0.457 502 P HA 0.000 nan 4.420 nan 0.000 0.216 502 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 502 P CB 0.000 31.695 31.700 -0.009 0.000 0.726