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 1nzx_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT EVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.641 177.584 0.095 0.000 1.274 7 A CA 0.000 52.085 52.037 0.080 0.000 0.836 7 A CB 0.000 19.036 19.000 0.060 0.000 0.831 8 V N 1.522 121.455 119.914 0.031 0.000 2.524 8 V HA 0.509 4.628 4.120 -0.001 0.000 0.297 8 V C -2.482 173.547 176.094 -0.108 0.000 1.035 8 V CA -1.056 61.187 62.300 -0.094 0.000 0.867 8 V CB 1.357 33.168 31.823 -0.020 0.000 1.004 8 V HN 0.836 nan 8.190 nan 0.000 0.426 9 P HA 0.344 nan 4.420 nan 0.000 0.269 9 P C -0.127 177.161 177.300 -0.021 0.000 1.209 9 P CA -0.006 63.033 63.100 -0.103 0.000 0.776 9 P CB 0.556 32.181 31.700 -0.125 0.000 0.876 10 A N 4.380 127.178 122.820 -0.037 0.000 2.511 10 A HA 0.363 4.683 4.320 -0.001 0.000 0.242 10 A C -1.709 175.760 177.584 -0.192 0.000 1.069 10 A CA -0.676 51.304 52.037 -0.095 0.000 0.763 10 A CB -0.907 18.044 19.000 -0.082 0.000 1.001 10 A HN 0.446 nan 8.150 nan 0.000 0.498 11 P HA 0.206 nan 4.420 nan 0.000 0.281 11 P C -1.009 176.044 177.300 -0.411 0.000 1.264 11 P CA -0.768 61.977 63.100 -0.592 0.000 0.824 11 P CB 0.917 31.866 31.700 -1.252 0.000 1.092 12 N N 1.329 119.840 118.700 -0.315 0.000 2.500 12 N HA 0.046 4.785 4.740 -0.001 0.000 0.236 12 N C 0.794 175.993 175.510 -0.518 0.000 1.022 12 N CA -0.002 52.878 53.050 -0.284 0.000 0.935 12 N CB 0.498 38.922 38.487 -0.105 0.000 1.147 12 N HN 0.245 nan 8.380 nan 0.000 0.512 13 Q N 1.184 120.521 119.800 -0.773 0.000 2.439 13 Q HA -0.034 4.306 4.340 -0.001 0.000 0.211 13 Q C -0.229 175.402 176.000 -0.616 0.000 0.978 13 Q CA 0.926 55.949 55.803 -1.300 0.000 0.897 13 Q CB 0.315 28.441 28.738 -1.020 0.000 0.956 13 Q HN 0.550 nan 8.270 nan 0.000 0.483 14 Q N 0.493 120.096 119.800 -0.328 0.000 3.048 14 Q HA 0.241 4.581 4.340 -0.001 0.000 0.337 14 Q C -2.486 173.449 176.000 -0.108 0.000 0.845 14 Q CA -1.368 54.340 55.803 -0.158 0.000 0.942 14 Q CB 1.288 29.948 28.738 -0.129 0.000 1.454 14 Q HN 0.207 nan 8.270 nan 0.000 0.392 15 P HA 0.016 nan 4.420 nan 0.000 0.268 15 P C -0.044 177.221 177.300 -0.058 0.000 1.205 15 P CA 0.033 63.138 63.100 0.007 0.000 0.771 15 P CB 1.337 33.069 31.700 0.053 0.000 0.858 16 E N 1.651 121.765 120.200 -0.143 0.000 2.354 16 E HA 0.209 4.559 4.350 -0.001 0.000 0.269 16 E C -0.720 175.489 176.600 -0.650 0.000 1.036 16 E CA -0.684 55.482 56.400 -0.390 0.000 0.876 16 E CB 0.778 30.201 29.700 -0.462 0.000 1.009 16 E HN 0.165 nan 8.360 nan 0.000 0.416 17 V N 6.211 125.830 119.914 -0.491 0.000 2.406 17 V HA 0.105 4.224 4.120 -0.001 0.000 0.272 17 V C 0.198 176.036 176.094 -0.427 0.000 1.043 17 V CA 0.036 62.111 62.300 -0.374 0.000 0.915 17 V CB 0.667 32.380 31.823 -0.184 0.000 0.988 17 V HN 0.712 nan 8.190 nan 0.000 0.466 18 F N 1.625 121.610 119.950 0.059 0.000 2.678 18 F HA 0.241 4.767 4.527 -0.001 0.000 0.291 18 F C 0.973 176.682 175.800 -0.152 0.000 1.123 18 F CA -0.064 57.935 58.000 -0.003 0.000 1.395 18 F CB 0.414 39.471 39.000 0.095 0.000 1.121 18 F HN 0.393 nan 8.300 nan 0.000 0.592 19 C N 1.784 121.072 119.300 -0.019 0.000 2.396 19 C HA 0.433 4.893 4.460 -0.001 0.000 0.321 19 C C 0.201 175.008 174.990 -0.304 0.000 1.233 19 C CA -0.843 57.917 59.018 -0.430 0.000 1.440 19 C CB 0.791 28.228 27.740 -0.505 0.000 2.110 19 C HN 0.541 nan 8.230 nan 0.000 0.473 20 N N 0.970 119.453 118.700 -0.361 0.000 2.361 20 N HA 0.063 4.803 4.740 -0.001 0.000 0.253 20 N C -0.551 174.902 175.510 -0.096 0.000 1.413 20 N CA -0.268 52.675 53.050 -0.178 0.000 0.821 20 N CB -0.030 38.358 38.487 -0.165 0.000 1.380 20 N HN 0.806 nan 8.380 nan 0.000 0.493 21 Q N -0.055 119.724 119.800 -0.035 0.000 2.814 21 Q HA 0.583 4.923 4.340 -0.001 0.000 0.283 21 Q C -0.479 175.836 176.000 0.525 0.000 1.071 21 Q CA -1.003 54.937 55.803 0.229 0.000 0.849 21 Q CB 1.984 30.888 28.738 0.275 0.000 1.437 21 Q HN 0.130 nan 8.270 nan 0.000 0.492 22 I N 1.313 122.165 120.570 0.471 0.000 2.441 22 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 22 I C -0.699 175.678 176.117 0.434 0.000 1.049 22 I CA -0.094 61.449 61.300 0.404 0.000 1.381 22 I CB 0.364 38.504 38.000 0.234 0.000 1.409 22 I HN 0.377 nan 8.210 nan 0.000 0.523 23 F N 8.385 128.376 119.950 0.068 0.000 2.350 23 F HA 0.591 5.118 4.527 -0.001 0.000 0.365 23 F C -0.421 175.267 175.800 -0.187 0.000 1.122 23 F CA -0.316 57.494 58.000 -0.316 0.000 1.139 23 F CB 0.281 38.960 39.000 -0.535 0.000 1.220 23 F HN 0.193 nan 8.300 nan 0.000 0.499 24 I N 5.405 125.691 120.570 -0.474 0.000 2.569 24 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 24 I C -0.290 175.558 176.117 -0.448 0.000 1.088 24 I CA -1.093 59.967 61.300 -0.400 0.000 1.047 24 I CB 1.867 39.645 38.000 -0.371 0.000 1.237 24 I HN 0.462 nan 8.210 nan 0.000 0.421 25 N N 4.301 122.768 118.700 -0.388 0.000 2.721 25 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 25 N C 0.018 175.280 175.510 -0.413 0.000 1.072 25 N CA 0.946 53.819 53.050 -0.295 0.000 0.710 25 N CB -0.916 37.480 38.487 -0.152 0.000 0.993 25 N HN 0.791 nan 8.380 nan 0.000 0.547 26 N N -1.320 116.897 118.700 -0.804 0.000 2.741 26 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 26 N C -0.792 174.268 175.510 -0.749 0.000 1.112 26 N CA 1.690 54.230 53.050 -0.850 0.000 0.750 26 N CB -0.800 37.527 38.487 -0.266 0.000 1.119 26 N HN 0.720 nan 8.380 nan 0.000 0.561 27 E N -1.438 118.274 120.200 -0.815 0.000 2.343 27 E HA 0.404 4.753 4.350 -0.001 0.000 0.270 27 E C -0.666 175.604 176.600 -0.551 0.000 0.895 27 E CA -0.734 55.349 56.400 -0.528 0.000 0.767 27 E CB 1.096 30.610 29.700 -0.310 0.000 1.248 27 E HN 0.129 nan 8.360 nan 0.000 0.440 28 W N 2.138 123.329 121.300 -0.181 0.000 2.331 28 W HA 0.276 4.935 4.660 -0.001 0.000 0.306 28 W C 0.329 176.716 176.519 -0.221 0.000 1.162 28 W CA -0.303 57.012 57.345 -0.051 0.000 1.232 28 W CB 0.744 30.223 29.460 0.032 0.000 1.235 28 W HN 0.283 nan 8.180 nan 0.000 0.479 29 H N 1.787 121.009 119.070 0.253 0.000 2.679 29 H HA 0.243 4.799 4.556 -0.001 0.000 0.367 29 H C -0.753 174.665 175.328 0.149 0.000 1.162 29 H CA -1.021 55.113 56.048 0.144 0.000 1.181 29 H CB 2.021 31.821 29.762 0.064 0.000 1.693 29 H HN 0.201 nan 8.280 nan 0.000 0.538 30 D N 0.549 121.078 120.400 0.215 0.000 2.348 30 D HA 0.313 4.952 4.640 -0.001 0.000 0.249 30 D C 0.227 176.606 176.300 0.132 0.000 1.110 30 D CA -0.440 53.645 54.000 0.142 0.000 0.967 30 D CB 1.175 42.030 40.800 0.091 0.000 1.139 30 D HN 0.629 nan 8.370 nan 0.000 0.466 31 A N 0.724 123.603 122.820 0.098 0.000 2.483 31 A HA 0.097 4.416 4.320 -0.001 0.000 0.238 31 A C 1.535 179.156 177.584 0.062 0.000 1.070 31 A CA -0.400 51.682 52.037 0.075 0.000 0.770 31 A CB 0.264 19.299 19.000 0.058 0.000 1.008 31 A HN 0.430 nan 8.150 nan 0.000 0.497 32 V N 2.302 122.245 119.914 0.048 0.000 2.469 32 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 32 V C 2.617 178.733 176.094 0.036 0.000 1.064 32 V CA 2.723 65.047 62.300 0.040 0.000 1.066 32 V CB -0.894 30.945 31.823 0.027 0.000 0.667 32 V HN 1.113 nan 8.190 nan 0.000 0.461 33 S N -0.995 114.725 115.700 0.034 0.000 2.562 33 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 33 S C 1.214 175.835 174.600 0.036 0.000 0.975 33 S CA 0.086 58.306 58.200 0.032 0.000 0.918 33 S CB -0.048 63.170 63.200 0.030 0.000 0.772 33 S HN 0.530 nan 8.310 nan 0.000 0.531 34 R N -0.154 120.370 120.500 0.040 0.000 3.994 34 R HA -0.118 4.222 4.340 -0.001 0.000 0.403 34 R C -0.688 175.634 176.300 0.038 0.000 1.126 34 R CA 1.175 57.299 56.100 0.040 0.000 1.143 34 R CB -2.551 27.770 30.300 0.035 0.000 1.695 34 R HN 0.587 nan 8.270 nan 0.000 0.555 35 K N 1.469 121.894 120.400 0.042 0.000 2.237 35 K HA 0.313 4.632 4.320 -0.001 0.000 0.270 35 K C 0.808 177.441 176.600 0.055 0.000 1.015 35 K CA 0.545 56.862 56.287 0.050 0.000 0.949 35 K CB 0.799 33.331 32.500 0.053 0.000 0.976 35 K HN 0.271 nan 8.250 nan 0.000 0.472 36 T N -0.948 113.643 114.554 0.062 0.000 2.906 36 T HA 0.671 5.020 4.350 -0.001 0.000 0.295 36 T C -0.803 173.970 174.700 0.122 0.000 1.075 36 T CA -1.045 61.074 62.100 0.032 0.000 1.005 36 T CB 0.713 69.553 68.868 -0.046 0.000 1.136 36 T HN 0.467 nan 8.240 nan 0.000 0.498 37 F N -0.384 119.579 119.950 0.022 0.000 2.551 37 F HA 0.848 5.375 4.527 -0.000 0.000 0.316 37 F C -3.072 172.776 175.800 0.080 0.000 1.089 37 F CA -3.062 54.996 58.000 0.097 0.000 0.915 37 F CB 1.523 40.628 39.000 0.175 0.000 1.186 37 F HN 0.387 nan 8.300 nan 0.000 0.456 38 P HA 0.167 nan 4.420 nan 0.000 0.279 38 P C -0.860 176.520 177.300 0.134 0.000 1.239 38 P CA -0.127 63.006 63.100 0.055 0.000 0.789 38 P CB 1.859 33.607 31.700 0.080 0.000 0.933 39 T N 2.146 116.715 114.554 0.026 0.000 2.786 39 T HA 0.384 4.733 4.350 -0.001 0.000 0.283 39 T C -0.506 174.212 174.700 0.029 0.000 0.992 39 T CA -0.510 61.635 62.100 0.074 0.000 0.954 39 T CB 0.260 69.156 68.868 0.047 0.000 0.934 39 T HN 0.063 nan 8.240 nan 0.000 0.440 40 V N 5.754 125.689 119.914 0.034 0.000 2.617 40 V HA 0.444 4.564 4.120 -0.001 0.000 0.298 40 V C 0.577 176.670 176.094 -0.000 0.000 1.048 40 V CA -1.108 61.203 62.300 0.017 0.000 0.964 40 V CB 1.673 33.519 31.823 0.038 0.000 1.004 40 V HN 0.858 nan 8.190 nan 0.000 0.466 41 N N 5.950 124.646 118.700 -0.007 0.000 2.415 41 N HA 0.209 4.948 4.740 -0.001 0.000 0.246 41 N C -1.358 174.132 175.510 -0.032 0.000 1.078 41 N CA -1.987 51.052 53.050 -0.018 0.000 0.942 41 N CB 1.668 40.152 38.487 -0.006 0.000 1.140 41 N HN 0.331 nan 8.380 nan 0.000 0.501 42 P HA -0.074 nan 4.420 nan 0.000 0.225 42 P C 0.673 177.847 177.300 -0.212 0.000 1.148 42 P CA 0.867 63.950 63.100 -0.029 0.000 0.779 42 P CB 0.405 32.062 31.700 -0.072 0.000 0.780 43 S N -0.430 115.175 115.700 -0.158 0.000 2.428 43 S HA -0.051 4.419 4.470 -0.001 0.000 0.230 43 S C 1.877 176.480 174.600 0.005 0.000 1.014 43 S CA 1.849 60.006 58.200 -0.072 0.000 0.957 43 S CB -0.774 62.475 63.200 0.082 0.000 0.784 43 S HN 0.455 nan 8.310 nan 0.000 0.499 44 T N -3.218 111.295 114.554 -0.068 0.000 2.955 44 T HA 0.484 4.833 4.350 -0.001 0.000 0.251 44 T C 1.522 176.125 174.700 -0.161 0.000 1.002 44 T CA 0.771 62.825 62.100 -0.077 0.000 0.970 44 T CB 0.364 69.213 68.868 -0.032 0.000 1.091 44 T HN 0.526 nan 8.240 nan 0.000 0.495 45 G N 1.491 110.176 108.800 -0.191 0.000 2.179 45 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.260 45 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.260 45 G C -0.181 174.677 174.900 -0.070 0.000 0.977 45 G CA 0.090 45.078 45.100 -0.186 0.000 0.641 45 G HN 0.596 nan 8.290 nan 0.000 0.533 46 E N 0.101 120.269 120.200 -0.054 0.000 2.277 46 E HA 0.506 4.855 4.350 -0.001 0.000 0.274 46 E C 0.690 177.280 176.600 -0.017 0.000 1.022 46 E CA -0.685 55.697 56.400 -0.031 0.000 0.853 46 E CB 1.813 31.494 29.700 -0.032 0.000 1.086 46 E HN 0.171 nan 8.360 nan 0.000 0.397 47 V N 4.010 123.916 119.914 -0.012 0.000 2.521 47 V HA -0.006 4.113 4.120 -0.001 0.000 0.286 47 V C 1.724 177.804 176.094 -0.023 0.000 1.034 47 V CA 0.320 62.613 62.300 -0.011 0.000 1.045 47 V CB 0.153 31.971 31.823 -0.008 0.000 0.974 47 V HN 0.617 nan 8.190 nan 0.000 0.480 48 I N 3.739 124.293 120.570 -0.027 0.000 2.339 48 I HA 0.041 4.210 4.170 -0.001 0.000 0.245 48 I C 0.968 177.051 176.117 -0.057 0.000 1.096 48 I CA 1.333 62.610 61.300 -0.039 0.000 1.408 48 I CB 0.187 38.165 38.000 -0.037 0.000 1.092 48 I HN 0.899 nan 8.210 nan 0.000 0.423 49 C N -2.248 117.011 119.300 -0.068 0.000 3.165 49 C HA 0.378 4.837 4.460 -0.001 0.000 0.345 49 C C -1.270 173.645 174.990 -0.125 0.000 1.367 49 C CA -1.248 57.716 59.018 -0.090 0.000 1.205 49 C CB 1.127 28.805 27.740 -0.103 0.000 1.447 49 C HN 0.150 nan 8.230 nan 0.000 0.451 50 Q N 0.579 120.294 119.800 -0.142 0.000 2.227 50 Q HA 0.762 5.101 4.340 -0.001 0.000 0.245 50 Q C -0.587 175.229 176.000 -0.307 0.000 0.926 50 Q CA -0.229 55.450 55.803 -0.205 0.000 0.895 50 Q CB 1.924 30.584 28.738 -0.130 0.000 1.230 50 Q HN 0.764 nan 8.270 nan 0.000 0.450 51 V N 0.414 119.994 119.914 -0.557 0.000 2.789 51 V HA 0.482 4.602 4.120 -0.001 0.000 0.311 51 V C -0.478 175.333 176.094 -0.473 0.000 1.073 51 V CA -1.290 60.656 62.300 -0.590 0.000 0.921 51 V CB 1.901 33.197 31.823 -0.879 0.000 1.009 51 V HN 0.891 nan 8.190 nan 0.000 0.426 52 A N 2.444 125.180 122.820 -0.141 0.000 2.545 52 A HA 0.162 4.481 4.320 -0.001 0.000 0.253 52 A C 0.429 178.114 177.584 0.170 0.000 1.074 52 A CA 0.333 52.386 52.037 0.025 0.000 0.760 52 A CB -0.126 18.931 19.000 0.096 0.000 1.005 52 A HN 0.848 nan 8.150 nan 0.000 0.506 53 E N 3.124 123.431 120.200 0.178 0.000 1.893 53 E HA 0.303 4.652 4.350 -0.001 0.000 0.269 53 E C 0.664 177.261 176.600 -0.006 0.000 1.129 53 E CA -0.181 56.300 56.400 0.135 0.000 0.904 53 E CB 0.298 29.989 29.700 -0.016 0.000 1.077 53 E HN 0.792 nan 8.360 nan 0.000 0.407 54 G N 3.480 112.289 108.800 0.015 0.000 2.527 54 G HA2 0.063 4.023 3.960 -0.001 0.000 0.248 54 G HA3 0.063 4.023 3.960 -0.001 0.000 0.248 54 G C -0.215 174.660 174.900 -0.042 0.000 1.231 54 G CA -0.212 44.893 45.100 0.008 0.000 0.838 54 G HN 0.555 nan 8.290 nan 0.000 0.570 55 D N -0.446 119.948 120.400 -0.009 0.000 2.867 55 D HA 0.196 4.836 4.640 -0.001 0.000 0.308 55 D C 1.353 177.664 176.300 0.018 0.000 1.202 55 D CA -0.778 53.220 54.000 -0.004 0.000 1.035 55 D CB 1.694 42.492 40.800 -0.003 0.000 1.427 55 D HN 0.261 nan 8.370 nan 0.000 0.570 56 K N 0.555 120.968 120.400 0.022 0.000 2.052 56 K HA -0.213 4.107 4.320 -0.001 0.000 0.215 56 K C 1.571 178.190 176.600 0.031 0.000 1.053 56 K CA 2.086 58.389 56.287 0.028 0.000 0.934 56 K CB -0.018 32.489 32.500 0.013 0.000 0.717 56 K HN 0.321 nan 8.250 nan 0.000 0.450 57 E N 0.093 120.305 120.200 0.020 0.000 2.118 57 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 57 E C 1.753 178.363 176.600 0.017 0.000 0.992 57 E CA 1.467 57.877 56.400 0.018 0.000 0.804 57 E CB -0.142 29.566 29.700 0.013 0.000 0.741 57 E HN 0.508 nan 8.360 nan 0.000 0.458 58 D N 0.337 120.746 120.400 0.016 0.000 2.149 58 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 58 D C 2.123 178.428 176.300 0.009 0.000 0.972 58 D CA 0.628 54.631 54.000 0.005 0.000 0.835 58 D CB 0.100 40.911 40.800 0.018 0.000 0.966 58 D HN 0.033 nan 8.370 nan 0.000 0.476 59 V N 1.919 121.854 119.914 0.036 0.000 2.343 59 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 59 V C 1.942 178.081 176.094 0.075 0.000 1.051 59 V CA 1.642 63.975 62.300 0.056 0.000 1.036 59 V CB -0.340 31.539 31.823 0.094 0.000 0.654 59 V HN 0.035 nan 8.190 nan 0.000 0.451 60 D N -0.018 120.448 120.400 0.110 0.000 2.123 60 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 60 D C 2.251 178.588 176.300 0.063 0.000 0.992 60 D CA 1.246 55.342 54.000 0.160 0.000 0.833 60 D CB -0.179 40.685 40.800 0.108 0.000 0.954 60 D HN 0.427 nan 8.370 nan 0.000 0.455 61 K N 0.525 120.928 120.400 0.004 0.000 2.057 61 K HA -0.045 4.274 4.320 -0.001 0.000 0.207 61 K C 2.146 178.700 176.600 -0.076 0.000 1.049 61 K CA 1.157 57.413 56.287 -0.051 0.000 0.931 61 K CB -0.075 32.364 32.500 -0.102 0.000 0.714 61 K HN 0.022 nan 8.250 nan 0.000 0.440 62 A N 0.930 123.707 122.820 -0.072 0.000 1.902 62 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 62 A C 2.354 179.887 177.584 -0.085 0.000 1.181 62 A CA 1.362 53.350 52.037 -0.082 0.000 0.623 62 A CB -0.600 18.368 19.000 -0.054 0.000 0.818 62 A HN 0.070 nan 8.150 nan 0.000 0.443 63 V N 0.057 119.910 119.914 -0.101 0.000 2.358 63 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 63 V C 2.435 178.471 176.094 -0.097 0.000 1.047 63 V CA 2.360 64.554 62.300 -0.177 0.000 1.035 63 V CB -0.686 30.865 31.823 -0.453 0.000 0.658 63 V HN 0.539 nan 8.190 nan 0.000 0.452 64 K N 0.232 120.606 120.400 -0.043 0.000 2.097 64 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 64 K C 2.303 178.894 176.600 -0.015 0.000 1.049 64 K CA 1.464 57.746 56.287 -0.009 0.000 0.933 64 K CB -0.422 32.083 32.500 0.007 0.000 0.717 64 K HN 0.480 nan 8.250 nan 0.000 0.442 65 A N 1.420 124.214 122.820 -0.043 0.000 1.877 65 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 65 A C 2.366 179.934 177.584 -0.027 0.000 1.186 65 A CA 1.848 53.856 52.037 -0.048 0.000 0.620 65 A CB -0.749 18.195 19.000 -0.094 0.000 0.822 65 A HN 0.331 nan 8.150 nan 0.000 0.443 66 A N -0.105 122.694 122.820 -0.036 0.000 1.877 66 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 66 A C 2.183 179.804 177.584 0.061 0.000 1.186 66 A CA 2.237 54.266 52.037 -0.013 0.000 0.620 66 A CB -0.500 18.469 19.000 -0.052 0.000 0.822 66 A HN 0.470 nan 8.150 nan 0.000 0.443 67 R N 0.332 120.860 120.500 0.046 0.000 2.091 67 R HA -0.099 4.241 4.340 -0.001 0.000 0.238 67 R C 2.101 178.495 176.300 0.156 0.000 1.136 67 R CA 2.157 58.326 56.100 0.114 0.000 0.959 67 R CB -0.974 29.366 30.300 0.066 0.000 0.856 67 R HN 0.407 nan 8.270 nan 0.000 0.437 68 A N 0.099 122.975 122.820 0.093 0.000 1.902 68 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 68 A C 2.341 179.989 177.584 0.108 0.000 1.181 68 A CA 1.766 53.852 52.037 0.081 0.000 0.623 68 A CB -1.022 18.003 19.000 0.042 0.000 0.818 68 A HN 0.497 nan 8.150 nan 0.000 0.443 69 A N -2.194 120.698 122.820 0.121 0.000 2.119 69 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 69 A C 1.724 179.483 177.584 0.292 0.000 1.153 69 A CA 1.189 53.319 52.037 0.155 0.000 0.692 69 A CB -0.534 18.514 19.000 0.080 0.000 0.799 69 A HN 0.594 nan 8.150 nan 0.000 0.458 70 F N 0.350 120.384 119.950 0.140 0.000 2.765 70 F HA 0.195 4.722 4.527 -0.001 0.000 0.302 70 F C 0.720 176.592 175.800 0.119 0.000 1.111 70 F CA -0.230 57.875 58.000 0.176 0.000 1.359 70 F CB 0.119 39.206 39.000 0.145 0.000 1.097 70 F HN 0.096 nan 8.300 nan 0.000 0.577 71 Q N 1.642 121.467 119.800 0.041 0.000 2.330 71 Q HA 0.028 4.368 4.340 -0.001 0.000 0.279 71 Q C -0.202 175.727 176.000 -0.119 0.000 1.024 71 Q CA -0.139 55.641 55.803 -0.038 0.000 0.900 71 Q CB 0.855 29.606 28.738 0.023 0.000 1.221 71 Q HN 0.249 nan 8.270 nan 0.000 0.396 72 L N 1.684 122.823 121.223 -0.140 0.000 2.601 72 L HA 0.091 4.431 4.340 -0.001 0.000 0.277 72 L C 1.248 178.078 176.870 -0.068 0.000 1.219 72 L CA 2.165 56.928 54.840 -0.129 0.000 0.915 72 L CB 0.031 42.035 42.059 -0.091 0.000 1.160 72 L HN 0.935 nan 8.230 nan 0.000 0.494 73 G N 1.884 110.646 108.800 -0.062 0.000 2.195 73 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.246 73 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.246 73 G C 0.344 175.240 174.900 -0.006 0.000 0.984 73 G CA 0.313 45.396 45.100 -0.028 0.000 0.633 73 G HN 1.095 nan 8.290 nan 0.000 0.525 74 S N 0.474 116.175 115.700 0.002 0.000 2.600 74 S HA 0.567 5.037 4.470 -0.001 0.000 0.265 74 S C -0.658 173.990 174.600 0.081 0.000 1.325 74 S CA -0.241 57.990 58.200 0.051 0.000 1.002 74 S CB 1.884 65.135 63.200 0.086 0.000 0.921 74 S HN -0.006 nan 8.310 nan 0.000 0.554 75 P HA -0.082 nan 4.420 nan 0.000 0.216 75 P C 1.185 178.627 177.300 0.236 0.000 1.150 75 P CA 1.123 64.307 63.100 0.141 0.000 0.837 75 P CB -0.063 31.721 31.700 0.141 0.000 0.786 76 W N 0.037 121.367 121.300 0.050 0.000 2.418 76 W HA -0.110 4.549 4.660 -0.001 0.000 0.292 76 W C 1.691 178.246 176.519 0.059 0.000 1.213 76 W CA 0.455 57.849 57.345 0.081 0.000 1.283 76 W CB -0.035 29.499 29.460 0.124 0.000 1.119 76 W HN -0.175 nan 8.180 nan 0.000 0.542 77 R N 0.456 120.971 120.500 0.026 0.000 2.090 77 R HA -0.041 4.298 4.340 -0.001 0.000 0.228 77 R C 2.060 178.282 176.300 -0.129 0.000 1.110 77 R CA 1.027 57.035 56.100 -0.153 0.000 0.973 77 R CB -0.730 29.464 30.300 -0.176 0.000 0.869 77 R HN 0.304 nan 8.270 nan 0.000 0.440 78 R N -0.107 120.358 120.500 -0.057 0.000 2.240 78 R HA 0.144 4.483 4.340 -0.001 0.000 0.203 78 R C 1.116 177.388 176.300 -0.047 0.000 1.011 78 R CA -0.149 55.924 56.100 -0.046 0.000 1.007 78 R CB -0.071 30.218 30.300 -0.019 0.000 0.911 78 R HN 0.114 nan 8.270 nan 0.000 0.468 79 M N 2.335 121.911 119.600 -0.041 0.000 2.260 79 M HA -0.062 4.418 4.480 -0.001 0.000 0.348 79 M C -0.784 175.485 176.300 -0.051 0.000 1.342 79 M CA 0.406 55.695 55.300 -0.018 0.000 1.040 79 M CB 0.502 33.129 32.600 0.045 0.000 1.810 79 M HN -0.072 nan 8.290 nan 0.000 0.453 80 D N 4.240 124.635 120.400 -0.009 0.000 2.455 80 D HA 0.093 4.733 4.640 -0.001 0.000 0.241 80 D C 0.894 177.199 176.300 0.008 0.000 1.138 80 D CA 0.514 54.514 54.000 -0.000 0.000 0.877 80 D CB 1.103 41.912 40.800 0.015 0.000 1.187 80 D HN 0.763 nan 8.370 nan 0.000 0.451 81 A N 2.574 125.387 122.820 -0.013 0.000 1.917 81 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 81 A C 2.130 179.728 177.584 0.024 0.000 1.182 81 A CA 2.341 54.372 52.037 -0.012 0.000 0.633 81 A CB -0.666 18.344 19.000 0.016 0.000 0.819 81 A HN 0.608 nan 8.150 nan 0.000 0.448 82 S N -1.111 114.615 115.700 0.044 0.000 2.399 82 S HA -0.264 4.206 4.470 -0.001 0.000 0.231 82 S C 1.852 176.494 174.600 0.070 0.000 1.022 82 S CA 1.639 59.870 58.200 0.052 0.000 0.983 82 S CB -0.727 62.502 63.200 0.050 0.000 0.803 82 S HN 0.746 nan 8.310 nan 0.000 0.480 83 H N 1.698 120.759 119.070 -0.016 0.000 2.428 83 H HA 0.212 4.768 4.556 -0.001 0.000 0.296 83 H C 2.278 177.598 175.328 -0.014 0.000 1.062 83 H CA 1.446 57.483 56.048 -0.018 0.000 1.350 83 H CB -0.115 29.634 29.762 -0.023 0.000 1.403 83 H HN 0.352 nan 8.280 nan 0.000 0.533 84 R N -0.795 119.685 120.500 -0.034 0.000 2.096 84 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 84 R C 2.495 178.804 176.300 0.015 0.000 1.127 84 R CA 0.998 57.090 56.100 -0.012 0.000 0.968 84 R CB -0.389 29.899 30.300 -0.020 0.000 0.861 84 R HN 0.422 nan 8.270 nan 0.000 0.440 85 G N 1.032 109.841 108.800 0.016 0.000 2.402 85 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 85 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 85 G C 1.422 176.319 174.900 -0.005 0.000 1.162 85 G CA 0.180 45.303 45.100 0.038 0.000 0.777 85 G HN 0.111 nan 8.290 nan 0.000 0.539 86 R N 0.265 120.717 120.500 -0.080 0.000 2.081 86 R HA 0.066 4.406 4.340 -0.001 0.000 0.235 86 R C 2.635 178.839 176.300 -0.160 0.000 1.131 86 R CA 0.612 56.644 56.100 -0.114 0.000 0.960 86 R CB -1.127 29.082 30.300 -0.152 0.000 0.856 86 R HN 0.404 nan 8.270 nan 0.000 0.436 87 L N 0.344 121.384 121.223 -0.304 0.000 2.046 87 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 87 L C 2.493 179.362 176.870 -0.002 0.000 1.077 87 L CA 1.024 55.638 54.840 -0.378 0.000 0.747 87 L CB -0.474 41.012 42.059 -0.954 0.000 0.896 87 L HN 0.122 nan 8.230 nan 0.000 0.432 88 L N -0.356 120.963 121.223 0.160 0.000 2.083 88 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 88 L C 2.395 179.374 176.870 0.181 0.000 1.083 88 L CA 0.992 56.008 54.840 0.293 0.000 0.752 88 L CB -0.504 41.714 42.059 0.265 0.000 0.899 88 L HN 0.353 nan 8.230 nan 0.000 0.433 89 N N -0.105 118.658 118.700 0.105 0.000 2.244 89 N HA -0.194 4.545 4.740 -0.001 0.000 0.183 89 N C 1.944 177.502 175.510 0.081 0.000 1.016 89 N CA 0.946 54.045 53.050 0.081 0.000 0.866 89 N CB -0.118 38.397 38.487 0.047 0.000 0.980 89 N HN 0.177 nan 8.380 nan 0.000 0.430 90 R N 1.220 121.761 120.500 0.069 0.000 2.066 90 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 90 R C 2.085 178.455 176.300 0.116 0.000 1.131 90 R CA 0.802 56.944 56.100 0.071 0.000 0.955 90 R CB -0.979 29.340 30.300 0.032 0.000 0.851 90 R HN 0.161 nan 8.270 nan 0.000 0.432 91 L N 0.433 121.764 121.223 0.180 0.000 2.042 91 L HA -0.029 4.311 4.340 -0.001 0.000 0.210 91 L C 2.084 179.033 176.870 0.133 0.000 1.076 91 L CA 2.329 57.280 54.840 0.185 0.000 0.749 91 L CB -1.099 41.105 42.059 0.242 0.000 0.893 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 A N -0.777 122.121 122.820 0.129 0.000 1.877 92 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 92 A C 2.025 179.669 177.584 0.099 0.000 1.186 92 A CA 1.855 53.958 52.037 0.111 0.000 0.620 92 A CB -0.932 18.134 19.000 0.109 0.000 0.822 92 A HN 0.537 nan 8.150 nan 0.000 0.443 93 D N 0.032 120.487 120.400 0.093 0.000 2.149 93 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 93 D C 1.931 178.289 176.300 0.095 0.000 0.990 93 D CA 0.981 55.032 54.000 0.084 0.000 0.839 93 D CB -0.303 40.540 40.800 0.072 0.000 0.948 93 D HN 0.462 nan 8.370 nan 0.000 0.460 94 L N 0.212 121.497 121.223 0.104 0.000 2.056 94 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 94 L C 2.507 179.466 176.870 0.148 0.000 1.078 94 L CA 0.644 55.554 54.840 0.117 0.000 0.749 94 L CB -0.256 41.868 42.059 0.108 0.000 0.901 94 L HN 0.020 nan 8.230 nan 0.000 0.433 95 I N -0.130 120.525 120.570 0.142 0.000 2.286 95 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 95 I C 2.600 178.804 176.117 0.146 0.000 1.115 95 I CA 1.319 62.716 61.300 0.160 0.000 1.392 95 I CB -0.166 37.911 38.000 0.127 0.000 1.065 95 I HN 0.335 nan 8.210 nan 0.000 0.418 96 E N 1.128 121.396 120.200 0.114 0.000 2.106 96 E HA -0.269 4.081 4.350 -0.001 0.000 0.192 96 E C 2.390 179.066 176.600 0.127 0.000 0.984 96 E CA 0.906 57.365 56.400 0.098 0.000 0.806 96 E CB -0.010 29.736 29.700 0.076 0.000 0.750 96 E HN 0.277 nan 8.360 nan 0.000 0.458 97 R N 0.400 120.980 120.500 0.133 0.000 2.081 97 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 97 R C 0.306 176.711 176.300 0.174 0.000 1.131 97 R CA 1.823 58.006 56.100 0.137 0.000 0.960 97 R CB -0.001 30.372 30.300 0.122 0.000 0.856 97 R HN 0.107 nan 8.270 nan 0.000 0.436 98 D N -0.061 120.468 120.400 0.216 0.000 2.561 98 D HA 0.037 4.676 4.640 -0.001 0.000 0.232 98 D C 1.004 177.472 176.300 0.281 0.000 1.198 98 D CA -0.019 54.148 54.000 0.280 0.000 0.826 98 D CB 0.300 41.339 40.800 0.398 0.000 0.992 98 D HN 0.249 nan 8.370 nan 0.000 0.490 99 R N 0.615 121.258 120.500 0.239 0.000 2.070 99 R HA -0.156 4.184 4.340 -0.001 0.000 0.233 99 R C 1.955 178.455 176.300 0.334 0.000 1.137 99 R CA 2.121 58.357 56.100 0.227 0.000 0.945 99 R CB -0.235 30.168 30.300 0.172 0.000 0.845 99 R HN 0.228 nan 8.270 nan 0.000 0.430 100 T N -1.436 113.364 114.554 0.410 0.000 2.720 100 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 100 T C 1.864 176.783 174.700 0.365 0.000 1.037 100 T CA 1.463 63.815 62.100 0.420 0.000 1.144 100 T CB -0.795 68.248 68.868 0.291 0.000 0.864 100 T HN 0.467 nan 8.240 nan 0.000 0.444 101 Y N 2.168 122.572 120.300 0.174 0.000 2.145 101 Y HA 0.079 4.629 4.550 -0.001 0.000 0.286 101 Y C 2.149 178.096 175.900 0.078 0.000 1.145 101 Y CA 0.889 59.043 58.100 0.091 0.000 1.148 101 Y CB -0.620 37.846 38.460 0.011 0.000 0.981 101 Y HN 0.171 nan 8.280 nan 0.000 0.507 102 L N -0.107 121.055 121.223 -0.102 0.000 2.046 102 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 102 L C 2.794 179.624 176.870 -0.067 0.000 1.077 102 L CA 1.227 55.961 54.840 -0.177 0.000 0.747 102 L CB -0.946 41.135 42.059 0.036 0.000 0.896 102 L HN 0.376 nan 8.230 nan 0.000 0.432 103 A N -0.168 122.704 122.820 0.086 0.000 1.902 103 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 103 A C 2.500 180.219 177.584 0.226 0.000 1.181 103 A CA 1.731 53.843 52.037 0.124 0.000 0.623 103 A CB -0.648 18.447 19.000 0.159 0.000 0.818 103 A HN 0.412 nan 8.150 nan 0.000 0.443 104 A N -0.699 122.325 122.820 0.340 0.000 1.898 104 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 104 A C 2.092 179.782 177.584 0.176 0.000 1.181 104 A CA 1.613 53.902 52.037 0.420 0.000 0.620 104 A CB -0.571 18.603 19.000 0.291 0.000 0.819 104 A HN 0.620 nan 8.150 nan 0.000 0.442 105 L N -0.138 121.017 121.223 -0.113 0.000 2.141 105 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 105 L C 2.170 178.985 176.870 -0.091 0.000 1.094 105 L CA 2.518 57.242 54.840 -0.193 0.000 0.763 105 L CB -0.548 41.208 42.059 -0.505 0.000 0.908 105 L HN 0.502 nan 8.230 nan 0.000 0.437 106 E N -0.992 119.167 120.200 -0.068 0.000 2.051 106 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 106 E C 2.040 178.603 176.600 -0.061 0.000 0.991 106 E CA 2.025 58.396 56.400 -0.047 0.000 0.799 106 E CB -0.371 29.311 29.700 -0.031 0.000 0.748 106 E HN 0.454 nan 8.360 nan 0.000 0.449 107 T N 0.844 115.357 114.554 -0.068 0.000 2.746 107 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 107 T C 1.719 176.306 174.700 -0.188 0.000 1.039 107 T CA 1.205 63.192 62.100 -0.189 0.000 1.142 107 T CB -0.361 68.280 68.868 -0.378 0.000 0.866 107 T HN 0.098 nan 8.240 nan 0.000 0.444 108 L N 1.161 122.352 121.223 -0.053 0.000 2.046 108 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 108 L C 2.050 178.909 176.870 -0.019 0.000 1.077 108 L CA 1.838 56.699 54.840 0.035 0.000 0.747 108 L CB -0.354 41.775 42.059 0.117 0.000 0.896 108 L HN 0.091 nan 8.230 nan 0.000 0.432 109 D N -1.835 118.544 120.400 -0.034 0.000 2.240 109 D HA -0.124 4.516 4.640 -0.001 0.000 0.206 109 D C 1.857 178.124 176.300 -0.054 0.000 0.963 109 D CA 0.573 54.553 54.000 -0.033 0.000 0.863 109 D CB 0.077 40.868 40.800 -0.015 0.000 0.973 109 D HN 0.391 nan 8.370 nan 0.000 0.501 110 N N -0.595 118.062 118.700 -0.072 0.000 2.368 110 N HA -0.036 4.703 4.740 -0.001 0.000 0.178 110 N C 1.340 176.767 175.510 -0.139 0.000 1.021 110 N CA 1.596 54.592 53.050 -0.090 0.000 0.875 110 N CB 0.758 39.194 38.487 -0.085 0.000 1.020 110 N HN 0.256 nan 8.380 nan 0.000 0.433 111 G N 1.392 110.100 108.800 -0.154 0.000 2.218 111 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 111 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 111 G C -0.062 174.732 174.900 -0.177 0.000 0.994 111 G CA 0.357 45.349 45.100 -0.181 0.000 0.637 111 G HN 0.653 nan 8.290 nan 0.000 0.505 112 K N 0.996 121.291 120.400 -0.176 0.000 2.319 112 K HA 0.488 4.808 4.320 -0.001 0.000 0.265 112 K C -2.707 173.812 176.600 -0.136 0.000 1.000 112 K CA -1.334 54.855 56.287 -0.162 0.000 0.943 112 K CB 0.545 32.929 32.500 -0.193 0.000 0.950 112 K HN 0.057 nan 8.250 nan 0.000 0.485 113 P HA -0.113 nan 4.420 nan 0.000 0.264 113 P C -0.316 176.973 177.300 -0.017 0.000 1.193 113 P CA 0.011 63.092 63.100 -0.031 0.000 0.763 113 P CB 0.120 31.840 31.700 0.034 0.000 0.810 114 Y N 4.873 125.088 120.300 -0.141 0.000 2.193 114 Y HA -0.270 4.280 4.550 -0.001 0.000 0.285 114 Y C 1.779 177.728 175.900 0.082 0.000 1.166 114 Y CA 1.779 59.848 58.100 -0.052 0.000 1.181 114 Y CB -0.825 37.649 38.460 0.022 0.000 0.976 114 Y HN 0.086 nan 8.280 nan 0.000 0.520 115 V N 0.372 120.293 119.914 0.012 0.000 2.392 115 V HA -0.331 3.789 4.120 -0.001 0.000 0.249 115 V C 2.326 178.423 176.094 0.005 0.000 1.059 115 V CA 1.767 64.060 62.300 -0.011 0.000 1.051 115 V CB -0.657 31.230 31.823 0.106 0.000 0.658 115 V HN 0.439 nan 8.190 nan 0.000 0.455 116 I N -0.096 120.496 120.570 0.037 0.000 2.233 116 I HA -0.122 4.047 4.170 -0.001 0.000 0.243 116 I C 2.587 178.732 176.117 0.047 0.000 1.093 116 I CA 1.415 62.771 61.300 0.094 0.000 1.380 116 I CB -1.502 36.576 38.000 0.130 0.000 1.067 116 I HN 0.260 nan 8.210 nan 0.000 0.413 117 S N 0.175 115.860 115.700 -0.025 0.000 2.383 117 S HA -0.239 4.231 4.470 -0.001 0.000 0.229 117 S C 2.022 176.592 174.600 -0.049 0.000 1.030 117 S CA 1.429 59.608 58.200 -0.035 0.000 1.002 117 S CB -0.508 62.660 63.200 -0.053 0.000 0.829 117 S HN 0.468 nan 8.310 nan 0.000 0.467 118 Y N 1.550 121.687 120.300 -0.272 0.000 2.176 118 Y HA 0.112 4.662 4.550 -0.001 0.000 0.291 118 Y C 1.872 177.716 175.900 -0.093 0.000 1.122 118 Y CA 1.185 59.141 58.100 -0.240 0.000 1.128 118 Y CB -0.223 37.962 38.460 -0.459 0.000 1.005 118 Y HN 0.110 nan 8.280 nan 0.000 0.509 119 L N -1.398 119.836 121.223 0.018 0.000 2.240 119 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 119 L C 1.723 178.595 176.870 0.003 0.000 1.106 119 L CA 0.504 55.348 54.840 0.007 0.000 0.793 119 L CB -0.237 41.887 42.059 0.108 0.000 0.927 119 L HN 0.151 nan 8.230 nan 0.000 0.446 120 V N -0.875 119.069 119.914 0.050 0.000 2.868 120 V HA -0.060 4.059 4.120 -0.001 0.000 0.227 120 V C 1.663 177.799 176.094 0.070 0.000 1.136 120 V CA 0.944 63.305 62.300 0.103 0.000 1.206 120 V CB -0.266 31.705 31.823 0.246 0.000 0.997 120 V HN 0.191 nan 8.190 nan 0.000 0.505 121 D N 0.801 121.250 120.400 0.083 0.000 2.103 121 D HA -0.196 4.443 4.640 -0.001 0.000 0.190 121 D C 2.115 178.417 176.300 0.003 0.000 0.997 121 D CA 1.422 55.453 54.000 0.051 0.000 0.833 121 D CB -0.217 40.623 40.800 0.068 0.000 0.961 121 D HN 0.096 nan 8.370 nan 0.000 0.447 122 L N 0.595 121.798 121.223 -0.034 0.000 2.046 122 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 122 L C 2.049 178.883 176.870 -0.059 0.000 1.077 122 L CA 1.677 56.482 54.840 -0.058 0.000 0.747 122 L CB -0.977 41.005 42.059 -0.127 0.000 0.896 122 L HN 0.113 nan 8.230 nan 0.000 0.432 123 D N -0.369 119.979 120.400 -0.087 0.000 2.117 123 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 123 D C 2.330 178.637 176.300 0.012 0.000 0.987 123 D CA 1.383 55.351 54.000 -0.053 0.000 0.829 123 D CB 0.066 40.833 40.800 -0.056 0.000 0.961 123 D HN 0.179 nan 8.370 nan 0.000 0.460 124 M N -0.619 118.999 119.600 0.031 0.000 2.229 124 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 124 M C 2.186 178.548 176.300 0.103 0.000 1.063 124 M CA 0.564 55.908 55.300 0.074 0.000 1.114 124 M CB 0.072 32.713 32.600 0.069 0.000 1.387 124 M HN -0.014 nan 8.290 nan 0.000 0.420 125 V N 0.851 120.807 119.914 0.068 0.000 2.295 125 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 125 V C 2.266 178.426 176.094 0.111 0.000 1.049 125 V CA 1.657 64.010 62.300 0.089 0.000 1.024 125 V CB -0.533 31.321 31.823 0.052 0.000 0.648 125 V HN 0.453 nan 8.190 nan 0.000 0.447 126 L N -0.613 120.658 121.223 0.080 0.000 2.046 126 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 126 L C 2.579 179.513 176.870 0.107 0.000 1.077 126 L CA 1.773 56.663 54.840 0.084 0.000 0.747 126 L CB -0.606 41.483 42.059 0.049 0.000 0.896 126 L HN 0.275 nan 8.230 nan 0.000 0.432 127 K N -0.935 119.525 120.400 0.100 0.000 2.097 127 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 127 K C 2.284 178.980 176.600 0.160 0.000 1.050 127 K CA 1.431 57.784 56.287 0.109 0.000 0.938 127 K CB -0.391 32.156 32.500 0.078 0.000 0.718 127 K HN 0.392 nan 8.250 nan 0.000 0.442 128 C N 1.153 120.569 119.300 0.194 0.000 2.462 128 C HA -0.047 4.413 4.460 -0.001 0.000 0.278 128 C C 2.414 177.625 174.990 0.369 0.000 1.253 128 C CA 0.579 59.767 59.018 0.283 0.000 1.713 128 C CB -0.891 27.066 27.740 0.361 0.000 2.049 128 C HN 0.394 nan 8.230 nan 0.000 0.477 129 L N 0.384 121.778 121.223 0.284 0.000 2.046 129 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 129 L C 3.038 180.056 176.870 0.246 0.000 1.077 129 L CA 1.664 56.665 54.840 0.267 0.000 0.747 129 L CB -0.744 41.428 42.059 0.189 0.000 0.896 129 L HN 0.351 nan 8.230 nan 0.000 0.432 130 R N -1.211 119.405 120.500 0.193 0.000 2.115 130 R HA -0.190 4.149 4.340 -0.001 0.000 0.230 130 R C 2.251 178.628 176.300 0.128 0.000 1.111 130 R CA 1.382 57.566 56.100 0.140 0.000 0.976 130 R CB -0.424 29.940 30.300 0.106 0.000 0.870 130 R HN 0.304 nan 8.270 nan 0.000 0.445 131 Y N 0.367 120.685 120.300 0.031 0.000 2.089 131 Y HA -0.268 4.282 4.550 -0.001 0.000 0.282 131 Y C 1.758 177.619 175.900 -0.064 0.000 1.139 131 Y CA 1.468 59.523 58.100 -0.075 0.000 1.123 131 Y CB -0.596 37.778 38.460 -0.143 0.000 0.980 131 Y HN -0.037 nan 8.280 nan 0.000 0.493 132 Y N -0.067 120.336 120.300 0.173 0.000 2.352 132 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 132 Y C 2.617 178.564 175.900 0.078 0.000 1.136 132 Y CA 0.810 58.995 58.100 0.141 0.000 1.227 132 Y CB -0.589 38.008 38.460 0.228 0.000 0.991 132 Y HN 0.304 nan 8.280 nan 0.000 0.545 133 A N 0.183 123.118 122.820 0.192 0.000 1.917 133 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 133 A C 2.506 180.110 177.584 0.034 0.000 1.182 133 A CA 1.933 54.045 52.037 0.124 0.000 0.633 133 A CB -1.452 17.605 19.000 0.097 0.000 0.819 133 A HN 0.475 nan 8.150 nan 0.000 0.448 134 G N -2.767 105.977 108.800 -0.093 0.000 2.484 134 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 134 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 134 G C 1.312 176.058 174.900 -0.257 0.000 1.130 134 G CA 0.603 45.574 45.100 -0.216 0.000 0.784 134 G HN 0.682 nan 8.290 nan 0.000 0.543 135 W N 0.577 121.778 121.300 -0.166 0.000 2.584 135 W HA 0.264 4.924 4.660 -0.001 0.000 0.264 135 W C 2.756 179.258 176.519 -0.029 0.000 1.264 135 W CA 0.258 57.529 57.345 -0.124 0.000 1.306 135 W CB 0.290 29.684 29.460 -0.110 0.000 1.110 135 W HN 0.243 nan 8.180 nan 0.000 0.606 136 A N 1.208 124.167 122.820 0.232 0.000 1.954 136 A HA -0.311 4.008 4.320 -0.001 0.000 0.222 136 A C 1.270 178.933 177.584 0.131 0.000 1.199 136 A CA 2.521 54.656 52.037 0.162 0.000 0.657 136 A CB -0.914 18.151 19.000 0.109 0.000 0.823 136 A HN 0.382 nan 8.150 nan 0.000 0.463 137 D N -2.527 117.934 120.400 0.103 0.000 2.670 137 D HA 0.257 4.897 4.640 -0.001 0.000 0.255 137 D C 0.443 176.784 176.300 0.068 0.000 1.286 137 D CA -0.080 53.969 54.000 0.082 0.000 0.830 137 D CB 0.085 40.919 40.800 0.056 0.000 1.065 137 D HN 0.490 nan 8.370 nan 0.000 0.486 138 K N -0.718 119.736 120.400 0.091 0.000 2.517 138 K HA 0.045 4.365 4.320 -0.001 0.000 0.210 138 K C -0.417 176.081 176.600 -0.170 0.000 1.166 138 K CA -0.461 55.777 56.287 -0.083 0.000 1.030 138 K CB 0.833 33.323 32.500 -0.017 0.000 0.974 138 K HN -0.039 nan 8.250 nan 0.000 0.585 139 Y N 3.235 123.499 120.300 -0.059 0.000 2.667 139 Y HA 0.130 4.680 4.550 -0.001 0.000 0.340 139 Y C -0.391 175.461 175.900 -0.080 0.000 1.303 139 Y CA -1.277 56.785 58.100 -0.063 0.000 1.769 139 Y CB -1.195 37.267 38.460 0.003 0.000 1.804 139 Y HN 0.085 nan 8.280 nan 0.000 0.451 140 H N 0.426 119.480 119.070 -0.027 0.000 2.852 140 H HA 0.350 4.906 4.556 -0.001 0.000 0.362 140 H C 0.977 175.950 175.328 -0.592 0.000 1.122 140 H CA 0.395 56.323 56.048 -0.199 0.000 1.419 140 H CB 0.706 30.409 29.762 -0.098 0.000 1.401 140 H HN 0.667 nan 8.280 nan 0.000 0.609 141 G N 0.475 109.025 108.800 -0.417 0.000 2.532 141 G HA2 0.478 4.437 3.960 -0.001 0.000 0.291 141 G HA3 0.478 4.437 3.960 -0.001 0.000 0.291 141 G C -0.778 173.969 174.900 -0.255 0.000 1.349 141 G CA -0.939 43.766 45.100 -0.658 0.000 1.038 141 G HN 0.537 nan 8.290 nan 0.000 0.518 142 K N -0.608 119.715 120.400 -0.129 0.000 2.385 142 K HA 0.542 4.861 4.320 -0.001 0.000 0.248 142 K C -0.892 175.744 176.600 0.060 0.000 0.955 142 K CA -0.675 55.596 56.287 -0.027 0.000 0.816 142 K CB 2.134 34.626 32.500 -0.015 0.000 1.250 142 K HN 0.588 nan 8.250 nan 0.000 0.434 143 T N -0.630 113.976 114.554 0.086 0.000 2.756 143 T HA 0.554 4.904 4.350 -0.001 0.000 0.290 143 T C 0.015 174.799 174.700 0.139 0.000 0.985 143 T CA -0.744 61.468 62.100 0.185 0.000 0.955 143 T CB -0.059 68.951 68.868 0.237 0.000 0.930 143 T HN 0.367 nan 8.240 nan 0.000 0.451 144 I N 5.169 125.820 120.570 0.136 0.000 2.377 144 I HA 0.353 4.523 4.170 -0.001 0.000 0.293 144 I C -1.866 174.323 176.117 0.120 0.000 0.987 144 I CA -2.826 58.530 61.300 0.093 0.000 1.185 144 I CB 2.222 40.248 38.000 0.044 0.000 1.341 144 I HN 0.460 nan 8.210 nan 0.000 0.455 145 P HA 0.204 nan 4.420 nan 0.000 0.225 145 P C -0.025 177.327 177.300 0.087 0.000 1.813 145 P CA 0.058 63.215 63.100 0.095 0.000 1.013 145 P CB 0.266 32.005 31.700 0.066 0.000 1.961 146 I N 1.117 121.750 120.570 0.104 0.000 3.060 146 I HA 0.060 4.230 4.170 -0.001 0.000 0.285 146 I C 0.300 176.494 176.117 0.127 0.000 1.190 146 I CA -0.089 61.266 61.300 0.093 0.000 1.363 146 I CB 0.713 38.758 38.000 0.075 0.000 1.396 146 I HN 0.039 nan 8.210 nan 0.000 0.607 147 D N 3.868 124.338 120.400 0.116 0.000 2.362 147 D HA 0.457 5.096 4.640 -0.001 0.000 0.242 147 D C 0.318 176.761 176.300 0.239 0.000 1.132 147 D CA 1.044 55.123 54.000 0.132 0.000 0.907 147 D CB 0.965 41.822 40.800 0.095 0.000 1.195 147 D HN 0.920 nan 8.370 nan 0.000 0.429 148 G N 1.599 110.500 108.800 0.168 0.000 2.760 148 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 148 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 148 G C -0.736 174.149 174.900 -0.025 0.000 1.359 148 G CA -0.745 44.431 45.100 0.128 0.000 0.861 148 G HN 0.511 nan 8.290 nan 0.000 0.541 149 D N 0.993 121.170 120.400 -0.372 0.000 2.608 149 D HA 0.479 5.119 4.640 -0.001 0.000 0.224 149 D C -0.047 175.807 176.300 -0.743 0.000 1.123 149 D CA 1.010 54.745 54.000 -0.442 0.000 1.030 149 D CB -0.522 40.047 40.800 -0.384 0.000 1.093 149 D HN 0.283 nan 8.370 nan 0.000 0.497 150 F N 0.360 120.355 119.950 0.075 0.000 2.626 150 F HA 0.389 4.916 4.527 -0.001 0.000 0.311 150 F C -0.448 175.472 175.800 0.199 0.000 1.088 150 F CA -1.459 56.606 58.000 0.108 0.000 0.949 150 F CB 1.708 40.747 39.000 0.064 0.000 1.322 150 F HN -0.143 nan 8.300 nan 0.000 0.461 151 F N 2.041 122.143 119.950 0.253 0.000 2.403 151 F HA 0.655 5.181 4.527 -0.001 0.000 0.355 151 F C -0.686 175.232 175.800 0.197 0.000 1.119 151 F CA -1.203 56.910 58.000 0.189 0.000 1.007 151 F CB 1.077 40.178 39.000 0.170 0.000 1.194 151 F HN 0.247 nan 8.300 nan 0.000 0.443 152 S N 6.734 122.501 115.700 0.111 0.000 2.473 152 S HA 0.801 5.271 4.470 -0.001 0.000 0.307 152 S C -1.430 173.067 174.600 -0.171 0.000 1.094 152 S CA -0.281 57.824 58.200 -0.159 0.000 1.070 152 S CB 0.655 63.822 63.200 -0.057 0.000 1.019 152 S HN 0.675 nan 8.310 nan 0.000 0.480 153 Y N 0.151 120.220 120.300 -0.385 0.000 2.638 153 Y HA 0.753 5.303 4.550 -0.001 0.000 0.335 153 Y C -0.593 175.199 175.900 -0.180 0.000 1.155 153 Y CA -1.108 56.830 58.100 -0.271 0.000 1.046 153 Y CB 0.752 38.992 38.460 -0.366 0.000 1.303 153 Y HN 0.519 nan 8.280 nan 0.000 0.460 154 T N -0.025 114.556 114.554 0.045 0.000 2.885 154 T HA 0.693 5.042 4.350 -0.001 0.000 0.285 154 T C -0.803 173.964 174.700 0.113 0.000 1.019 154 T CA -1.054 61.049 62.100 0.005 0.000 1.010 154 T CB 1.789 70.678 68.868 0.035 0.000 1.022 154 T HN 0.805 nan 8.240 nan 0.000 0.466 155 R N 1.116 121.681 120.500 0.107 0.000 2.387 155 R HA 0.303 4.643 4.340 -0.001 0.000 0.314 155 R C -0.422 176.006 176.300 0.214 0.000 0.958 155 R CA -0.657 55.528 56.100 0.142 0.000 0.846 155 R CB 1.008 31.385 30.300 0.128 0.000 1.147 155 R HN 0.745 nan 8.270 nan 0.000 0.447 156 H N 2.472 121.557 119.070 0.024 0.000 2.908 156 H HA 0.114 4.669 4.556 -0.001 0.000 0.269 156 H C -0.303 175.068 175.328 0.073 0.000 1.303 156 H CA -0.287 55.774 56.048 0.020 0.000 1.341 156 H CB 0.826 30.558 29.762 -0.049 0.000 1.519 156 H HN 0.397 nan 8.280 nan 0.000 0.505 157 E N 3.684 123.987 120.200 0.173 0.000 2.250 157 E HA 0.227 4.577 4.350 -0.001 0.000 0.265 157 E C -2.405 174.299 176.600 0.174 0.000 1.033 157 E CA -2.195 54.299 56.400 0.156 0.000 0.888 157 E CB 1.015 30.796 29.700 0.136 0.000 1.151 157 E HN 0.374 nan 8.360 nan 0.000 0.412 158 P HA -0.064 nan 4.420 nan 0.000 0.275 158 P C 0.469 177.878 177.300 0.181 0.000 1.228 158 P CA -0.012 63.229 63.100 0.235 0.000 0.786 158 P CB 0.781 32.711 31.700 0.382 0.000 0.927 159 V N 2.299 122.268 119.914 0.093 0.000 2.759 159 V HA 0.051 4.171 4.120 -0.001 0.000 0.256 159 V C 1.024 177.058 176.094 -0.101 0.000 1.080 159 V CA 2.644 64.958 62.300 0.024 0.000 1.101 159 V CB -1.208 30.626 31.823 0.019 0.000 0.698 159 V HN 0.947 nan 8.190 nan 0.000 0.477 160 G N -0.886 107.713 108.800 -0.335 0.000 2.456 160 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.204 160 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.204 160 G C -0.460 174.053 174.900 -0.645 0.000 1.193 160 G CA -0.244 44.301 45.100 -0.925 0.000 1.220 160 G HN 0.593 nan 8.290 nan 0.000 0.565 161 V N 1.192 120.849 119.914 -0.427 0.000 2.405 161 V HA 0.399 4.518 4.120 -0.001 0.000 0.264 161 V C 0.468 176.490 176.094 -0.120 0.000 1.048 161 V CA -0.103 62.060 62.300 -0.228 0.000 0.966 161 V CB 0.236 31.957 31.823 -0.169 0.000 1.015 161 V HN 0.824 nan 8.190 nan 0.000 0.477 162 C N 4.856 124.121 119.300 -0.059 0.000 2.281 162 C HA 0.673 5.133 4.460 -0.001 0.000 0.325 162 C C 1.045 176.052 174.990 0.028 0.000 1.282 162 C CA -0.970 58.067 59.018 0.031 0.000 1.640 162 C CB 0.281 28.112 27.740 0.153 0.000 2.288 162 C HN 0.988 nan 8.230 nan 0.000 0.507 163 G N 3.128 111.950 108.800 0.035 0.000 2.320 163 G HA2 0.509 4.469 3.960 -0.001 0.000 0.300 163 G HA3 0.509 4.469 3.960 -0.001 0.000 0.300 163 G C -0.723 174.227 174.900 0.084 0.000 1.126 163 G CA -0.144 44.981 45.100 0.041 0.000 0.896 163 G HN 0.817 nan 8.290 nan 0.000 0.436 164 Q N 1.835 121.683 119.800 0.081 0.000 2.327 164 Q HA 0.424 4.764 4.340 -0.001 0.000 0.270 164 Q C -0.650 175.405 176.000 0.092 0.000 1.022 164 Q CA -0.410 55.453 55.803 0.100 0.000 0.773 164 Q CB 2.594 31.384 28.738 0.087 0.000 1.251 164 Q HN 0.551 nan 8.270 nan 0.000 0.457 165 I N 4.775 125.416 120.570 0.118 0.000 2.355 165 I HA 0.459 4.629 4.170 -0.001 0.000 0.288 165 I C -0.079 176.027 176.117 -0.017 0.000 0.999 165 I CA -0.834 60.534 61.300 0.112 0.000 1.163 165 I CB 0.695 38.855 38.000 0.267 0.000 1.316 165 I HN 0.527 nan 8.210 nan 0.000 0.454 166 I N 5.090 125.640 120.570 -0.033 0.000 2.797 166 I HA 0.748 4.918 4.170 -0.001 0.000 0.307 166 I C -2.596 173.453 176.117 -0.114 0.000 1.033 166 I CA -2.227 59.009 61.300 -0.106 0.000 1.071 166 I CB 2.036 40.002 38.000 -0.056 0.000 1.255 166 I HN 0.241 nan 8.210 nan 0.000 0.445 167 P HA 0.145 nan 4.420 nan 0.000 0.302 167 P C -0.149 177.060 177.300 -0.151 0.000 1.307 167 P CA -0.181 62.762 63.100 -0.262 0.000 0.754 167 P CB 0.685 32.113 31.700 -0.454 0.000 1.298 168 W N 0.265 121.546 121.300 -0.033 0.000 3.107 168 W HA 0.038 4.697 4.660 -0.001 0.000 0.293 168 W C 1.030 177.463 176.519 -0.144 0.000 1.239 168 W CA 0.288 57.597 57.345 -0.059 0.000 1.653 168 W CB -1.594 27.842 29.460 -0.040 0.000 1.068 168 W HN 0.212 nan 8.180 nan 0.000 0.615 169 N N 2.260 120.709 118.700 -0.419 0.000 2.166 169 N HA -0.207 4.533 4.740 -0.001 0.000 0.186 169 N C -0.096 174.907 175.510 -0.846 0.000 1.019 169 N CA 1.045 53.755 53.050 -0.568 0.000 0.856 169 N CB -1.200 36.797 38.487 -0.818 0.000 0.993 169 N HN 0.146 nan 8.380 nan 0.000 0.426 170 F N -0.592 119.223 119.950 -0.224 0.000 2.769 170 F HA 0.419 4.945 4.527 -0.001 0.000 0.358 170 F C -1.840 173.836 175.800 -0.207 0.000 1.285 170 F CA -2.035 55.817 58.000 -0.248 0.000 1.199 170 F CB 2.204 40.969 39.000 -0.392 0.000 1.558 170 F HN -0.176 nan 8.300 nan 0.000 0.583 171 P HA -0.211 nan 4.420 nan 0.000 0.213 171 P C 1.905 179.199 177.300 -0.010 0.000 1.176 171 P CA 1.678 64.781 63.100 0.005 0.000 0.919 171 P CB 0.412 32.129 31.700 0.028 0.000 0.791 172 L N -1.940 119.281 121.223 -0.004 0.000 2.056 172 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 172 L C 2.459 179.300 176.870 -0.049 0.000 1.078 172 L CA 0.949 55.785 54.840 -0.006 0.000 0.749 172 L CB -0.961 41.107 42.059 0.014 0.000 0.901 172 L HN -0.013 nan 8.230 nan 0.000 0.433 173 L N -0.737 120.422 121.223 -0.106 0.000 2.046 173 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 173 L C 2.475 179.077 176.870 -0.447 0.000 1.077 173 L CA 1.781 56.455 54.840 -0.277 0.000 0.747 173 L CB -0.396 41.405 42.059 -0.431 0.000 0.896 173 L HN 0.171 nan 8.230 nan 0.000 0.432 174 M N -0.920 118.460 119.600 -0.365 0.000 2.159 174 M HA -0.223 4.257 4.480 -0.001 0.000 0.263 174 M C 2.256 178.504 176.300 -0.087 0.000 1.063 174 M CA 1.662 56.781 55.300 -0.300 0.000 1.110 174 M CB -1.190 31.291 32.600 -0.198 0.000 1.374 174 M HN 0.533 nan 8.290 nan 0.000 0.411 175 Q N -0.025 119.741 119.800 -0.056 0.000 2.119 175 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 175 Q C 1.979 177.994 176.000 0.026 0.000 0.972 175 Q CA 1.795 57.592 55.803 -0.009 0.000 0.847 175 Q CB 0.003 28.733 28.738 -0.012 0.000 0.903 175 Q HN 0.455 nan 8.270 nan 0.000 0.433 176 A N 0.074 122.922 122.820 0.048 0.000 1.898 176 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 176 A C 1.516 179.262 177.584 0.271 0.000 1.181 176 A CA 1.135 53.254 52.037 0.136 0.000 0.620 176 A CB -1.066 18.030 19.000 0.160 0.000 0.819 176 A HN 0.632 nan 8.150 nan 0.000 0.442 177 W N 0.440 121.748 121.300 0.014 0.000 2.392 177 W HA -0.029 4.631 4.660 -0.001 0.000 0.279 177 W C 2.063 178.577 176.519 -0.009 0.000 1.225 177 W CA 1.202 58.566 57.345 0.032 0.000 1.233 177 W CB -0.201 29.271 29.460 0.020 0.000 1.122 177 W HN 0.236 nan 8.180 nan 0.000 0.561 178 K N -0.323 120.195 120.400 0.196 0.000 2.099 178 K HA 0.093 4.413 4.320 -0.001 0.000 0.203 178 K C 2.057 178.600 176.600 -0.094 0.000 1.047 178 K CA 0.698 57.031 56.287 0.077 0.000 0.963 178 K CB -0.932 31.617 32.500 0.080 0.000 0.759 178 K HN 0.200 nan 8.250 nan 0.000 0.451 179 L N 0.356 121.536 121.223 -0.072 0.000 2.056 179 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 179 L C 2.494 179.275 176.870 -0.148 0.000 1.078 179 L CA 1.337 56.097 54.840 -0.133 0.000 0.749 179 L CB -1.073 40.917 42.059 -0.115 0.000 0.901 179 L HN 0.259 nan 8.230 nan 0.000 0.433 180 G N 1.329 110.077 108.800 -0.087 0.000 2.553 180 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 180 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 180 G C -0.454 174.216 174.900 -0.384 0.000 1.195 180 G CA 1.131 46.186 45.100 -0.075 0.000 0.779 180 G HN 0.323 nan 8.290 nan 0.000 0.577 181 P HA 0.001 nan 4.420 nan 0.000 0.216 181 P C 2.093 179.034 177.300 -0.597 0.000 1.153 181 P CA 1.986 64.572 63.100 -0.857 0.000 0.844 181 P CB -0.158 31.100 31.700 -0.736 0.000 0.787 182 A N 0.723 123.029 122.820 -0.857 0.000 1.858 182 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 182 A C 2.494 179.962 177.584 -0.194 0.000 1.190 182 A CA 1.609 53.163 52.037 -0.805 0.000 0.617 182 A CB -1.632 16.910 19.000 -0.764 0.000 0.827 182 A HN 0.114 nan 8.150 nan 0.000 0.443 183 L N -0.981 120.212 121.223 -0.051 0.000 2.156 183 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 183 L C 3.053 180.095 176.870 0.287 0.000 1.095 183 L CA 0.883 55.893 54.840 0.284 0.000 0.770 183 L CB -0.648 41.583 42.059 0.287 0.000 0.914 183 L HN 0.453 nan 8.230 nan 0.000 0.439 184 A N 0.361 123.259 122.820 0.130 0.000 1.972 184 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 184 A C 2.219 179.864 177.584 0.101 0.000 1.169 184 A CA 2.144 54.269 52.037 0.147 0.000 0.635 184 A CB -0.797 18.314 19.000 0.185 0.000 0.810 184 A HN 0.508 nan 8.150 nan 0.000 0.446 185 T N -4.330 110.260 114.554 0.061 0.000 3.144 185 T HA 0.420 4.770 4.350 -0.001 0.000 0.249 185 T C 1.208 175.953 174.700 0.075 0.000 1.089 185 T CA 0.941 63.089 62.100 0.080 0.000 0.989 185 T CB -0.015 68.906 68.868 0.088 0.000 0.992 185 T HN 1.689 nan 8.240 nan 0.000 0.540 186 G N 1.490 110.320 108.800 0.050 0.000 2.136 186 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 186 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 186 G C -0.005 175.087 174.900 0.321 0.000 0.989 186 G CA -0.197 44.858 45.100 -0.076 0.000 0.682 186 G HN 0.597 nan 8.290 nan 0.000 0.522 187 N N -0.722 118.209 118.700 0.384 0.000 2.364 187 N HA 0.597 5.336 4.740 -0.001 0.000 0.264 187 N C 0.446 176.222 175.510 0.445 0.000 1.263 187 N CA 0.497 53.734 53.050 0.312 0.000 0.959 187 N CB 1.739 40.281 38.487 0.092 0.000 1.204 187 N HN 0.699 nan 8.380 nan 0.000 0.550 188 V N -2.019 117.981 119.914 0.144 0.000 2.769 188 V HA 0.716 4.836 4.120 -0.001 0.000 0.312 188 V C -0.253 175.815 176.094 -0.043 0.000 1.061 188 V CA -0.738 61.586 62.300 0.041 0.000 0.931 188 V CB 1.620 33.471 31.823 0.046 0.000 1.010 188 V HN 0.239 nan 8.190 nan 0.000 0.433 189 V N 3.143 123.012 119.914 -0.075 0.000 2.735 189 V HA 0.598 4.718 4.120 -0.001 0.000 0.310 189 V C -0.439 175.624 176.094 -0.052 0.000 1.061 189 V CA -0.555 61.707 62.300 -0.064 0.000 0.913 189 V CB 2.129 33.903 31.823 -0.083 0.000 1.005 189 V HN 0.789 nan 8.190 nan 0.000 0.428 190 V N 5.188 125.083 119.914 -0.033 0.000 2.327 190 V HA 0.395 4.514 4.120 -0.001 0.000 0.272 190 V C -0.113 175.986 176.094 0.009 0.000 1.019 190 V CA -0.163 62.125 62.300 -0.020 0.000 0.814 190 V CB 1.218 33.016 31.823 -0.041 0.000 1.040 190 V HN 0.898 nan 8.190 nan 0.000 0.440 191 M N 4.507 124.118 119.600 0.017 0.000 2.233 191 M HA 0.511 4.991 4.480 -0.001 0.000 0.355 191 M C -0.312 176.022 176.300 0.057 0.000 1.191 191 M CA -0.357 54.963 55.300 0.033 0.000 1.101 191 M CB 0.930 33.538 32.600 0.013 0.000 1.592 191 M HN 0.311 nan 8.290 nan 0.000 0.461 192 K N 5.660 126.100 120.400 0.068 0.000 2.464 192 K HA 0.340 4.659 4.320 -0.001 0.000 0.252 192 K C -1.204 175.447 176.600 0.085 0.000 1.000 192 K CA -0.378 55.959 56.287 0.083 0.000 0.951 192 K CB 0.574 33.128 32.500 0.090 0.000 1.183 192 K HN 0.673 nan 8.250 nan 0.000 0.445 193 V N 0.847 120.819 119.914 0.097 0.000 3.083 193 V HA 0.636 4.756 4.120 -0.001 0.000 0.306 193 V C 0.525 176.695 176.094 0.125 0.000 1.077 193 V CA -1.035 61.326 62.300 0.102 0.000 1.073 193 V CB 0.986 32.879 31.823 0.115 0.000 1.081 193 V HN 0.673 nan 8.190 nan 0.000 0.474 194 A N 2.163 125.066 122.820 0.139 0.000 2.477 194 A HA 0.267 4.586 4.320 -0.001 0.000 0.246 194 A C 1.238 178.938 177.584 0.193 0.000 1.078 194 A CA 0.355 52.503 52.037 0.185 0.000 0.770 194 A CB -0.187 18.980 19.000 0.278 0.000 1.011 194 A HN 1.164 nan 8.150 nan 0.000 0.494 195 E N 1.590 121.879 120.200 0.149 0.000 2.204 195 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 195 E C 1.089 177.831 176.600 0.236 0.000 0.990 195 E CA 1.626 58.096 56.400 0.116 0.000 0.821 195 E CB -0.219 29.460 29.700 -0.034 0.000 0.750 195 E HN 0.798 nan 8.360 nan 0.000 0.477 196 Q N 0.788 120.667 119.800 0.133 0.000 2.245 196 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 196 Q C 0.666 176.715 176.000 0.081 0.000 0.955 196 Q CA 1.659 57.483 55.803 0.035 0.000 0.870 196 Q CB 0.491 29.103 28.738 -0.210 0.000 0.945 196 Q HN 0.443 nan 8.270 nan 0.000 0.461 197 T N -3.177 111.467 114.554 0.150 0.000 3.542 197 T HA 0.316 4.666 4.350 -0.001 0.000 0.276 197 T C -2.450 172.335 174.700 0.142 0.000 1.412 197 T CA -1.389 60.787 62.100 0.125 0.000 1.664 197 T CB 1.252 70.196 68.868 0.127 0.000 0.863 197 T HN -0.037 nan 8.240 nan 0.000 0.661 198 P HA 0.212 nan 4.420 nan 0.000 0.238 198 P C 1.640 179.015 177.300 0.125 0.000 1.183 198 P CA -0.118 63.088 63.100 0.176 0.000 0.813 198 P CB 0.400 32.263 31.700 0.272 0.000 0.944 199 L N 0.687 121.958 121.223 0.081 0.000 1.971 199 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 199 L C 2.858 179.785 176.870 0.095 0.000 1.072 199 L CA 2.907 57.783 54.840 0.060 0.000 0.758 199 L CB -2.333 39.730 42.059 0.007 0.000 0.889 199 L HN 0.098 nan 8.230 nan 0.000 0.433 200 T N -1.762 112.830 114.554 0.064 0.000 2.699 200 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 200 T C 1.958 176.742 174.700 0.140 0.000 1.036 200 T CA 1.216 63.365 62.100 0.081 0.000 1.147 200 T CB -0.598 68.287 68.868 0.027 0.000 0.862 200 T HN 0.360 nan 8.240 nan 0.000 0.446 201 A N 1.779 124.663 122.820 0.106 0.000 1.902 201 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 201 A C 2.501 180.146 177.584 0.101 0.000 1.181 201 A CA 1.484 53.572 52.037 0.084 0.000 0.623 201 A CB -0.934 18.108 19.000 0.070 0.000 0.818 201 A HN 0.560 nan 8.150 nan 0.000 0.443 202 L N -2.303 119.022 121.223 0.171 0.000 2.083 202 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 202 L C 2.589 179.648 176.870 0.316 0.000 1.083 202 L CA 1.732 56.741 54.840 0.281 0.000 0.752 202 L CB -0.642 41.576 42.059 0.266 0.000 0.899 202 L HN 0.584 nan 8.230 nan 0.000 0.433 203 Y N 0.193 120.595 120.300 0.171 0.000 2.242 203 Y HA -0.194 4.356 4.550 -0.001 0.000 0.291 203 Y C 2.374 178.371 175.900 0.161 0.000 1.137 203 Y CA 1.299 59.529 58.100 0.217 0.000 1.181 203 Y CB -0.132 38.495 38.460 0.277 0.000 0.989 203 Y HN -0.165 nan 8.280 nan 0.000 0.527 204 V N 0.342 120.329 119.914 0.121 0.000 2.490 204 V HA -0.330 3.790 4.120 -0.001 0.000 0.250 204 V C 2.618 178.590 176.094 -0.203 0.000 1.061 204 V CA 1.617 63.911 62.300 -0.010 0.000 1.064 204 V CB -1.460 30.376 31.823 0.021 0.000 0.670 204 V HN 0.575 nan 8.190 nan 0.000 0.461 205 A N 0.182 122.811 122.820 -0.318 0.000 1.933 205 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 205 A C 2.056 179.243 177.584 -0.662 0.000 1.175 205 A CA 2.202 53.735 52.037 -0.841 0.000 0.628 205 A CB -0.725 17.392 19.000 -1.472 0.000 0.814 205 A HN 0.568 nan 8.150 nan 0.000 0.444 206 N N -0.101 118.457 118.700 -0.238 0.000 2.166 206 N HA -0.049 4.691 4.740 -0.001 0.000 0.186 206 N C 1.519 176.957 175.510 -0.120 0.000 1.019 206 N CA 1.149 54.175 53.050 -0.039 0.000 0.856 206 N CB -0.328 38.120 38.487 -0.065 0.000 0.993 206 N HN 0.515 nan 8.380 nan 0.000 0.426 207 L N -0.205 120.896 121.223 -0.204 0.000 2.156 207 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 207 L C 1.912 178.775 176.870 -0.012 0.000 1.095 207 L CA 0.623 55.410 54.840 -0.089 0.000 0.770 207 L CB -0.285 41.743 42.059 -0.052 0.000 0.914 207 L HN 0.189 nan 8.230 nan 0.000 0.439 208 I N 0.177 120.693 120.570 -0.090 0.000 2.286 208 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 208 I C 2.728 178.932 176.117 0.145 0.000 1.115 208 I CA 1.320 62.584 61.300 -0.060 0.000 1.392 208 I CB -0.213 37.589 38.000 -0.330 0.000 1.065 208 I HN 0.264 nan 8.210 nan 0.000 0.418 209 K N 1.231 121.699 120.400 0.115 0.000 2.025 209 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 209 K C 2.093 178.770 176.600 0.128 0.000 1.049 209 K CA 1.677 58.067 56.287 0.171 0.000 0.933 209 K CB -0.101 32.519 32.500 0.199 0.000 0.714 209 K HN 0.242 nan 8.250 nan 0.000 0.438 210 E N -0.055 120.200 120.200 0.093 0.000 2.153 210 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 210 E C 1.653 178.307 176.600 0.090 0.000 0.988 210 E CA 0.951 57.395 56.400 0.074 0.000 0.811 210 E CB -0.098 29.629 29.700 0.044 0.000 0.746 210 E HN 0.452 nan 8.360 nan 0.000 0.466 211 A N 0.092 122.995 122.820 0.138 0.000 2.015 211 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 211 A C 1.912 179.534 177.584 0.064 0.000 1.163 211 A CA 1.479 53.602 52.037 0.144 0.000 0.646 211 A CB -0.456 18.725 19.000 0.301 0.000 0.806 211 A HN 0.543 nan 8.150 nan 0.000 0.448 212 G N -3.046 105.814 108.800 0.100 0.000 2.159 212 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.170 212 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.170 212 G C -0.055 174.847 174.900 0.003 0.000 1.007 212 G CA -0.246 44.874 45.100 0.033 0.000 0.672 212 G HN 0.257 nan 8.290 nan 0.000 0.507 213 F N 1.750 121.699 119.950 -0.003 0.000 2.538 213 F HA 0.408 4.935 4.527 -0.001 0.000 0.371 213 F C -1.193 174.561 175.800 -0.076 0.000 1.087 213 F CA -1.402 56.557 58.000 -0.069 0.000 1.250 213 F CB 0.523 39.429 39.000 -0.155 0.000 1.110 213 F HN -0.102 nan 8.300 nan 0.000 0.570 214 P HA 0.002 nan 4.420 nan 0.000 0.267 214 P C -2.424 174.861 177.300 -0.025 0.000 1.200 214 P CA -0.789 62.333 63.100 0.037 0.000 0.772 214 P CB -0.102 31.649 31.700 0.086 0.000 0.855 215 P HA -0.007 nan 4.420 nan 0.000 0.267 215 P C 0.820 178.063 177.300 -0.095 0.000 1.205 215 P CA 0.911 63.962 63.100 -0.083 0.000 0.765 215 P CB 0.346 31.999 31.700 -0.079 0.000 0.828 216 G N 1.831 110.551 108.800 -0.134 0.000 2.234 216 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.235 216 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.235 216 G C 0.875 175.694 174.900 -0.135 0.000 0.997 216 G CA 0.140 45.171 45.100 -0.115 0.000 0.623 216 G HN 0.367 nan 8.290 nan 0.000 0.514 217 V N 0.066 119.845 119.914 -0.225 0.000 2.343 217 V HA 0.071 4.190 4.120 -0.001 0.000 0.247 217 V C 1.441 177.368 176.094 -0.277 0.000 1.051 217 V CA 2.050 64.103 62.300 -0.412 0.000 1.036 217 V CB -0.010 31.345 31.823 -0.779 0.000 0.654 217 V HN 0.422 nan 8.190 nan 0.000 0.451 218 V N 1.543 121.346 119.914 -0.185 0.000 2.483 218 V HA 0.477 4.596 4.120 -0.001 0.000 0.297 218 V C -0.854 175.278 176.094 0.062 0.000 1.027 218 V CA -0.769 61.462 62.300 -0.116 0.000 0.855 218 V CB 1.775 33.466 31.823 -0.220 0.000 0.995 218 V HN 0.442 nan 8.190 nan 0.000 0.424 219 N N 5.424 124.149 118.700 0.043 0.000 2.346 219 N HA 0.625 5.364 4.740 -0.001 0.000 0.289 219 N C -1.231 174.340 175.510 0.103 0.000 1.027 219 N CA -0.410 52.706 53.050 0.109 0.000 0.864 219 N CB 3.027 41.508 38.487 -0.010 0.000 1.370 219 N HN 0.499 nan 8.380 nan 0.000 0.481 220 I N 1.458 122.135 120.570 0.180 0.000 2.389 220 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 220 I C -0.318 175.895 176.117 0.160 0.000 0.999 220 I CA -1.010 60.368 61.300 0.129 0.000 1.129 220 I CB 1.930 39.988 38.000 0.097 0.000 1.288 220 I HN 0.055 nan 8.210 nan 0.000 0.444 221 V N 7.932 127.919 119.914 0.122 0.000 2.284 221 V HA 0.291 4.411 4.120 -0.001 0.000 0.274 221 V C -2.067 174.106 176.094 0.132 0.000 1.023 221 V CA -1.560 60.813 62.300 0.122 0.000 0.808 221 V CB 0.979 32.848 31.823 0.076 0.000 1.035 221 V HN 0.584 nan 8.190 nan 0.000 0.445 222 P HA 0.564 nan 4.420 nan 0.000 0.274 222 P C 0.220 177.616 177.300 0.159 0.000 1.231 222 P CA 0.533 63.772 63.100 0.231 0.000 0.790 222 P CB 2.021 33.926 31.700 0.341 0.000 0.951 223 G N 0.683 109.471 108.800 -0.021 0.000 2.345 223 G HA2 0.235 4.195 3.960 -0.001 0.000 0.285 223 G HA3 0.235 4.195 3.960 -0.001 0.000 0.285 223 G C -1.431 173.262 174.900 -0.344 0.000 1.297 223 G CA -0.921 43.939 45.100 -0.401 0.000 0.875 223 G HN 0.308 nan 8.290 nan 0.000 0.506 224 F N 0.640 120.451 119.950 -0.232 0.000 2.370 224 F HA 0.486 5.013 4.527 -0.001 0.000 0.319 224 F C 1.895 177.660 175.800 -0.058 0.000 1.129 224 F CA -0.223 57.678 58.000 -0.166 0.000 1.109 224 F CB 1.403 40.317 39.000 -0.142 0.000 1.262 224 F HN 0.663 nan 8.300 nan 0.000 0.534 225 G N 0.767 109.681 108.800 0.191 0.000 2.434 225 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.214 225 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.214 225 G C -1.006 173.957 174.900 0.104 0.000 1.202 225 G CA 0.509 45.689 45.100 0.133 0.000 0.788 225 G HN 0.437 nan 8.290 nan 0.000 0.539 226 P HA -0.060 nan 4.420 nan 0.000 0.221 226 P C 1.879 179.221 177.300 0.069 0.000 1.145 226 P CA 2.097 65.234 63.100 0.062 0.000 0.795 226 P CB -0.031 31.699 31.700 0.049 0.000 0.775 227 T N -3.810 110.803 114.554 0.098 0.000 3.246 227 T HA 0.263 4.612 4.350 -0.001 0.000 0.231 227 T C 1.959 176.691 174.700 0.052 0.000 0.986 227 T CA 0.601 62.745 62.100 0.073 0.000 1.340 227 T CB -1.162 67.754 68.868 0.080 0.000 1.063 227 T HN -0.094 nan 8.240 nan 0.000 0.427 228 A N 1.774 124.619 122.820 0.043 0.000 1.877 228 A HA 0.268 4.587 4.320 -0.001 0.000 0.216 228 A C 2.644 180.265 177.584 0.063 0.000 1.186 228 A CA 1.901 53.962 52.037 0.041 0.000 0.620 228 A CB -1.732 17.279 19.000 0.020 0.000 0.822 228 A HN 0.677 nan 8.150 nan 0.000 0.443 229 G N -0.460 108.386 108.800 0.077 0.000 2.421 229 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.216 229 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.216 229 G C 1.755 176.697 174.900 0.069 0.000 1.171 229 G CA 1.533 46.689 45.100 0.092 0.000 0.775 229 G HN 0.840 nan 8.290 nan 0.000 0.543 230 A N 0.991 123.841 122.820 0.051 0.000 1.972 230 A HA 0.311 4.631 4.320 -0.001 0.000 0.219 230 A C 2.769 180.374 177.584 0.035 0.000 1.169 230 A CA 2.073 54.127 52.037 0.028 0.000 0.635 230 A CB -0.623 18.388 19.000 0.018 0.000 0.810 230 A HN 0.776 nan 8.150 nan 0.000 0.446 231 A N 0.086 122.936 122.820 0.049 0.000 1.933 231 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 231 A C 2.093 179.742 177.584 0.108 0.000 1.175 231 A CA 1.516 53.590 52.037 0.062 0.000 0.628 231 A CB -0.537 18.502 19.000 0.066 0.000 0.814 231 A HN 0.511 nan 8.150 nan 0.000 0.444 232 I N -0.418 120.211 120.570 0.098 0.000 2.202 232 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 232 I C 2.932 179.103 176.117 0.090 0.000 1.091 232 I CA 1.016 62.376 61.300 0.100 0.000 1.368 232 I CB -0.379 37.665 38.000 0.073 0.000 1.058 232 I HN 0.332 nan 8.210 nan 0.000 0.410 233 A N -0.240 122.616 122.820 0.060 0.000 2.019 233 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 233 A C 2.320 179.922 177.584 0.030 0.000 1.164 233 A CA 1.936 53.991 52.037 0.030 0.000 0.644 233 A CB -0.410 18.584 19.000 -0.010 0.000 0.805 233 A HN 0.388 nan 8.150 nan 0.000 0.449 234 S N -1.223 114.501 115.700 0.039 0.000 2.540 234 S HA 0.095 4.565 4.470 -0.001 0.000 0.218 234 S C 0.547 175.170 174.600 0.038 0.000 0.977 234 S CA -0.561 57.652 58.200 0.022 0.000 0.918 234 S CB -0.213 62.984 63.200 -0.004 0.000 0.806 234 S HN 0.677 nan 8.310 nan 0.000 0.496 235 H N 2.836 121.904 119.070 -0.003 0.000 2.928 235 H HA 0.070 4.625 4.556 -0.001 0.000 0.338 235 H C 0.890 176.216 175.328 -0.003 0.000 1.047 235 H CA 0.613 56.660 56.048 -0.002 0.000 1.435 235 H CB 0.635 30.398 29.762 0.001 0.000 1.428 235 H HN 0.120 nan 8.280 nan 0.000 0.590 236 E N 3.007 123.268 120.200 0.103 0.000 2.418 236 E HA -0.114 4.235 4.350 -0.001 0.000 0.197 236 E C 0.663 177.390 176.600 0.212 0.000 1.026 236 E CA 0.703 57.175 56.400 0.120 0.000 0.862 236 E CB 0.257 29.964 29.700 0.013 0.000 0.799 236 E HN 0.599 nan 8.360 nan 0.000 0.518 237 D N -0.535 120.129 120.400 0.440 0.000 2.431 237 D HA 0.038 4.677 4.640 -0.001 0.000 0.213 237 D C -0.607 175.686 176.300 -0.011 0.000 1.130 237 D CA -0.017 54.078 54.000 0.159 0.000 0.834 237 D CB 0.694 41.583 40.800 0.150 0.000 0.985 237 D HN -0.219 nan 8.370 nan 0.000 0.504 238 V N 1.843 121.753 119.914 -0.006 0.000 2.406 238 V HA 0.134 4.254 4.120 -0.001 0.000 0.272 238 V C 0.908 176.989 176.094 -0.022 0.000 1.043 238 V CA -0.327 61.934 62.300 -0.065 0.000 0.915 238 V CB 1.630 33.423 31.823 -0.050 0.000 0.988 238 V HN 0.097 nan 8.190 nan 0.000 0.466 239 D N 3.042 123.414 120.400 -0.048 0.000 2.194 239 D HA 0.015 4.654 4.640 -0.001 0.000 0.204 239 D C 0.829 177.111 176.300 -0.030 0.000 0.964 239 D CA 1.019 54.997 54.000 -0.037 0.000 0.846 239 D CB 0.625 41.386 40.800 -0.065 0.000 0.962 239 D HN 0.396 nan 8.370 nan 0.000 0.490 240 K N 0.589 120.973 120.400 -0.027 0.000 2.527 240 K HA 0.374 4.694 4.320 -0.001 0.000 0.260 240 K C -1.997 174.605 176.600 0.004 0.000 0.937 240 K CA -0.588 55.685 56.287 -0.023 0.000 0.826 240 K CB 3.137 35.614 32.500 -0.039 0.000 1.359 240 K HN -0.157 nan 8.250 nan 0.000 0.434 241 V N 2.090 122.005 119.914 0.002 0.000 2.588 241 V HA 0.787 4.906 4.120 -0.001 0.000 0.304 241 V C -1.380 174.745 176.094 0.052 0.000 1.042 241 V CA -0.427 61.898 62.300 0.042 0.000 0.877 241 V CB 1.587 33.438 31.823 0.045 0.000 0.996 241 V HN 0.873 nan 8.190 nan 0.000 0.425 242 A N 6.633 129.516 122.820 0.105 0.000 2.304 242 A HA 0.830 5.149 4.320 -0.001 0.000 0.314 242 A C -1.259 176.445 177.584 0.200 0.000 1.187 242 A CA -0.427 51.683 52.037 0.122 0.000 0.810 242 A CB 0.812 19.902 19.000 0.150 0.000 1.183 242 A HN 1.125 nan 8.150 nan 0.000 0.487 243 F N 2.192 122.165 119.950 0.038 0.000 2.520 243 F HA 0.720 5.247 4.527 -0.001 0.000 0.322 243 F C -0.351 175.479 175.800 0.049 0.000 1.103 243 F CA -0.047 57.976 58.000 0.039 0.000 0.926 243 F CB 2.321 41.334 39.000 0.022 0.000 1.154 243 F HN 0.390 nan 8.300 nan 0.000 0.453 244 T N 4.606 118.644 114.554 -0.859 0.000 2.890 244 T HA 0.752 5.102 4.350 -0.001 0.000 0.295 244 T C -0.183 173.890 174.700 -1.046 0.000 0.993 244 T CA -0.298 61.412 62.100 -0.651 0.000 0.979 244 T CB 1.102 69.825 68.868 -0.241 0.000 0.967 244 T HN 1.105 nan 8.240 nan 0.000 0.441 245 G N 1.970 110.304 108.800 -0.775 0.000 2.435 245 G HA2 0.493 4.452 3.960 -0.001 0.000 0.228 245 G HA3 0.493 4.452 3.960 -0.001 0.000 0.228 245 G C -0.593 174.258 174.900 -0.082 0.000 1.198 245 G CA -0.235 44.587 45.100 -0.463 0.000 0.948 245 G HN 0.891 nan 8.290 nan 0.000 0.487 246 S N -0.469 115.273 115.700 0.070 0.000 2.603 246 S HA 0.453 4.923 4.470 -0.001 0.000 0.268 246 S C 1.251 175.970 174.600 0.197 0.000 1.317 246 S CA 0.973 59.215 58.200 0.071 0.000 1.012 246 S CB 1.372 64.598 63.200 0.043 0.000 0.926 246 S HN 0.702 nan 8.310 nan 0.000 0.539 247 T N 1.019 115.669 114.554 0.159 0.000 2.788 247 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 247 T C 1.659 176.406 174.700 0.078 0.000 1.044 247 T CA 1.659 63.851 62.100 0.153 0.000 1.139 247 T CB -0.504 68.473 68.868 0.182 0.000 0.867 247 T HN 0.863 nan 8.240 nan 0.000 0.454 248 E N 0.604 120.844 120.200 0.065 0.000 2.058 248 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 248 E C 1.941 178.531 176.600 -0.016 0.000 0.997 248 E CA 1.134 57.547 56.400 0.022 0.000 0.801 248 E CB -0.065 29.654 29.700 0.031 0.000 0.746 248 E HN 0.312 nan 8.360 nan 0.000 0.450 249 I N 1.003 121.573 120.570 -0.000 0.000 2.546 249 I HA -0.073 4.096 4.170 -0.001 0.000 0.255 249 I C 2.521 178.402 176.117 -0.394 0.000 1.163 249 I CA 1.143 62.370 61.300 -0.123 0.000 1.457 249 I CB -1.580 36.429 38.000 0.015 0.000 1.092 249 I HN 0.240 nan 8.210 nan 0.000 0.434 250 G N 1.110 109.754 108.800 -0.260 0.000 2.442 250 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 250 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 250 G C 1.902 176.669 174.900 -0.222 0.000 1.141 250 G CA 0.303 45.224 45.100 -0.298 0.000 0.763 250 G HN 0.304 nan 8.290 nan 0.000 0.554 251 R N -0.247 120.173 120.500 -0.133 0.000 2.073 251 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 251 R C 2.707 178.931 176.300 -0.125 0.000 1.134 251 R CA 1.294 57.334 56.100 -0.101 0.000 0.952 251 R CB -0.716 29.544 30.300 -0.067 0.000 0.850 251 R HN 0.312 nan 8.270 nan 0.000 0.433 252 V N 1.784 121.609 119.914 -0.149 0.000 2.332 252 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 252 V C 2.397 178.393 176.094 -0.164 0.000 1.055 252 V CA 1.569 63.786 62.300 -0.139 0.000 1.038 252 V CB -0.461 31.281 31.823 -0.135 0.000 0.651 252 V HN 0.261 nan 8.190 nan 0.000 0.450 253 I N -0.193 120.218 120.570 -0.266 0.000 2.179 253 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 253 I C 2.541 178.572 176.117 -0.143 0.000 1.088 253 I CA 1.934 63.084 61.300 -0.249 0.000 1.357 253 I CB -1.224 36.520 38.000 -0.426 0.000 1.051 253 I HN 0.447 nan 8.210 nan 0.000 0.409 254 Q N 0.582 120.304 119.800 -0.131 0.000 2.119 254 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 254 Q C 2.356 178.316 176.000 -0.066 0.000 0.972 254 Q CA 1.470 57.224 55.803 -0.082 0.000 0.847 254 Q CB 0.194 28.890 28.738 -0.071 0.000 0.903 254 Q HN 0.316 nan 8.270 nan 0.000 0.433 255 V N 0.671 120.542 119.914 -0.071 0.000 2.358 255 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 255 V C 2.280 178.345 176.094 -0.048 0.000 1.047 255 V CA 1.698 63.965 62.300 -0.055 0.000 1.035 255 V CB -0.899 30.891 31.823 -0.055 0.000 0.658 255 V HN 0.500 nan 8.190 nan 0.000 0.452 256 A N -0.062 122.725 122.820 -0.056 0.000 1.933 256 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 256 A C 2.402 179.967 177.584 -0.030 0.000 1.175 256 A CA 1.968 53.980 52.037 -0.042 0.000 0.628 256 A CB -0.650 18.322 19.000 -0.046 0.000 0.814 256 A HN 0.554 nan 8.150 nan 0.000 0.444 257 A N -0.542 122.257 122.820 -0.035 0.000 1.898 257 A HA 0.169 4.489 4.320 -0.001 0.000 0.216 257 A C 2.372 179.943 177.584 -0.022 0.000 1.181 257 A CA 1.784 53.806 52.037 -0.024 0.000 0.620 257 A CB -1.252 17.730 19.000 -0.029 0.000 0.819 257 A HN 0.699 nan 8.150 nan 0.000 0.442 258 G N -1.225 107.557 108.800 -0.029 0.000 2.421 258 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.217 258 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.217 258 G C 1.697 176.584 174.900 -0.022 0.000 1.143 258 G CA 1.171 46.255 45.100 -0.026 0.000 0.784 258 G HN 0.471 nan 8.290 nan 0.000 0.541 259 S N 0.224 115.910 115.700 -0.023 0.000 2.436 259 S HA -0.010 4.460 4.470 -0.001 0.000 0.228 259 S C 2.477 177.067 174.600 -0.017 0.000 1.014 259 S CA 1.115 59.303 58.200 -0.021 0.000 0.950 259 S CB -0.010 63.176 63.200 -0.024 0.000 0.784 259 S HN 0.632 nan 8.310 nan 0.000 0.504 260 S N 3.273 118.965 115.700 -0.014 0.000 2.582 260 S HA 0.073 4.542 4.470 -0.001 0.000 0.159 260 S C 1.002 175.601 174.600 -0.002 0.000 0.918 260 S CA 0.327 58.523 58.200 -0.008 0.000 1.287 260 S CB -0.615 62.584 63.200 -0.001 0.000 0.667 260 S HN 0.507 nan 8.310 nan 0.000 0.462 261 N N 1.318 120.022 118.700 0.006 0.000 2.238 261 N HA 0.261 5.001 4.740 -0.001 0.000 0.222 261 N C 0.122 175.634 175.510 0.002 0.000 1.133 261 N CA -0.149 52.907 53.050 0.009 0.000 0.854 261 N CB -0.581 37.922 38.487 0.025 0.000 1.041 261 N HN 0.615 nan 8.380 nan 0.000 0.510 262 L N -0.301 120.919 121.223 -0.005 0.000 3.717 262 L HA -0.296 4.044 4.340 -0.001 0.000 0.414 262 L C -0.169 176.693 176.870 -0.013 0.000 1.228 262 L CA 0.574 55.407 54.840 -0.012 0.000 0.918 262 L CB -1.585 40.466 42.059 -0.013 0.000 1.865 262 L HN 0.450 nan 8.230 nan 0.000 0.922 263 K N -0.242 120.153 120.400 -0.009 0.000 2.319 263 K HA 0.437 4.757 4.320 -0.001 0.000 0.265 263 K C 0.339 176.924 176.600 -0.025 0.000 1.000 263 K CA -0.732 55.548 56.287 -0.013 0.000 0.943 263 K CB 0.458 32.956 32.500 -0.004 0.000 0.950 263 K HN 0.009 nan 8.250 nan 0.000 0.485 264 R N 0.973 121.453 120.500 -0.035 0.000 2.537 264 R HA 0.180 4.520 4.340 -0.001 0.000 0.280 264 R C -0.572 175.696 176.300 -0.054 0.000 1.058 264 R CA -0.238 55.831 56.100 -0.051 0.000 1.057 264 R CB 0.704 30.963 30.300 -0.068 0.000 0.973 264 R HN 0.448 nan 8.270 nan 0.000 0.438 265 V N 1.475 121.357 119.914 -0.054 0.000 2.735 265 V HA 0.625 4.744 4.120 -0.001 0.000 0.310 265 V C -0.384 175.682 176.094 -0.046 0.000 1.061 265 V CA -0.906 61.369 62.300 -0.042 0.000 0.913 265 V CB 2.183 33.988 31.823 -0.030 0.000 1.005 265 V HN 0.972 nan 8.190 nan 0.000 0.428 266 T N 2.206 116.743 114.554 -0.028 0.000 2.916 266 T HA 0.843 5.193 4.350 -0.001 0.000 0.298 266 T C -1.066 173.670 174.700 0.060 0.000 1.031 266 T CA -0.649 61.440 62.100 -0.019 0.000 0.993 266 T CB 1.498 70.323 68.868 -0.073 0.000 1.045 266 T HN 0.423 nan 8.240 nan 0.000 0.454 267 L N 1.960 123.228 121.223 0.076 0.000 2.381 267 L HA 0.657 4.996 4.340 -0.001 0.000 0.268 267 L C -0.352 176.593 176.870 0.126 0.000 0.997 267 L CA -0.954 53.983 54.840 0.162 0.000 0.818 267 L CB 2.245 44.404 42.059 0.166 0.000 1.310 267 L HN 0.624 nan 8.230 nan 0.000 0.416 268 E N 4.487 124.772 120.200 0.142 0.000 2.331 268 E HA 0.470 4.820 4.350 -0.001 0.000 0.243 268 E C -0.747 175.911 176.600 0.097 0.000 0.925 268 E CA -0.195 56.273 56.400 0.114 0.000 0.760 268 E CB 2.066 31.861 29.700 0.157 0.000 1.254 268 E HN 0.484 nan 8.360 nan 0.000 0.419 269 L N 0.044 121.339 121.223 0.119 0.000 2.902 269 L HA 0.615 4.955 4.340 -0.001 0.000 0.229 269 L C 1.356 178.268 176.870 0.070 0.000 1.324 269 L CA -0.982 53.933 54.840 0.124 0.000 1.230 269 L CB 0.010 42.181 42.059 0.187 0.000 2.134 269 L HN 0.387 nan 8.230 nan 0.000 0.567 270 G N -1.633 107.201 108.800 0.055 0.000 2.516 270 G HA2 0.542 4.501 3.960 -0.001 0.000 0.276 270 G HA3 0.542 4.501 3.960 -0.001 0.000 0.276 270 G C -0.534 174.156 174.900 -0.349 0.000 1.390 270 G CA 0.187 45.199 45.100 -0.147 0.000 1.050 270 G HN 0.830 nan 8.290 nan 0.000 0.519 271 G N -2.162 106.165 108.800 -0.788 0.000 2.559 271 G HA2 0.479 4.439 3.960 -0.001 0.000 0.291 271 G HA3 0.479 4.439 3.960 -0.001 0.000 0.291 271 G C -1.365 173.125 174.900 -0.682 0.000 1.424 271 G CA -0.509 44.125 45.100 -0.778 0.000 0.786 271 G HN 0.593 nan 8.290 nan 0.000 0.485 272 K N 0.511 120.757 120.400 -0.256 0.000 3.394 272 K HA 0.422 4.742 4.320 -0.001 0.000 0.175 272 K C 0.085 176.738 176.600 0.088 0.000 1.047 272 K CA -0.379 55.889 56.287 -0.031 0.000 0.814 272 K CB 0.149 32.729 32.500 0.134 0.000 0.803 272 K HN 0.443 nan 8.250 nan 0.000 0.522 273 S N 3.721 119.487 115.700 0.111 0.000 2.596 273 S HA 0.079 4.549 4.470 -0.001 0.000 0.298 273 S C -2.304 172.434 174.600 0.231 0.000 1.255 273 S CA -0.372 57.947 58.200 0.199 0.000 1.083 273 S CB 0.162 63.555 63.200 0.320 0.000 0.837 273 S HN 0.352 nan 8.310 nan 0.000 0.499 274 P HA 0.187 nan 4.420 nan 0.000 0.292 274 P C -1.022 176.484 177.300 0.343 0.000 1.287 274 P CA -0.616 62.676 63.100 0.321 0.000 0.800 274 P CB 0.527 32.422 31.700 0.325 0.000 0.945 275 N N 3.978 122.875 118.700 0.329 0.000 2.564 275 N HA 0.291 5.031 4.740 -0.001 0.000 0.248 275 N C -0.664 175.026 175.510 0.300 0.000 0.986 275 N CA -0.614 52.638 53.050 0.337 0.000 0.921 275 N CB 0.440 39.029 38.487 0.170 0.000 1.136 275 N HN 0.309 nan 8.380 nan 0.000 0.509 276 I N 4.678 125.433 120.570 0.307 0.000 2.312 276 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 276 I C 0.016 176.319 176.117 0.310 0.000 1.031 276 I CA -0.555 60.889 61.300 0.239 0.000 1.293 276 I CB 0.929 38.952 38.000 0.038 0.000 1.403 276 I HN 0.339 nan 8.210 nan 0.000 0.484 277 I N 7.027 127.763 120.570 0.276 0.000 2.330 277 I HA 0.311 4.481 4.170 -0.001 0.000 0.286 277 I C 0.184 176.484 176.117 0.305 0.000 1.025 277 I CA -0.468 60.960 61.300 0.214 0.000 1.197 277 I CB 0.878 38.786 38.000 -0.153 0.000 1.358 277 I HN 0.485 nan 8.210 nan 0.000 0.467 278 M N 3.805 123.596 119.600 0.319 0.000 2.228 278 M HA 0.138 4.617 4.480 -0.001 0.000 0.326 278 M C 1.691 178.092 176.300 0.168 0.000 1.122 278 M CA -0.037 55.434 55.300 0.285 0.000 1.161 278 M CB 0.738 33.486 32.600 0.247 0.000 1.437 278 M HN 0.670 nan 8.290 nan 0.000 0.465 279 S N 0.356 116.113 115.700 0.096 0.000 2.442 279 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 279 S C 0.829 175.484 174.600 0.092 0.000 1.007 279 S CA 1.379 59.616 58.200 0.063 0.000 0.965 279 S CB -0.518 62.692 63.200 0.017 0.000 0.773 279 S HN 0.747 nan 8.310 nan 0.000 0.504 280 D N 1.665 122.130 120.400 0.109 0.000 2.328 280 D HA 0.356 4.996 4.640 -0.001 0.000 0.221 280 D C 0.652 177.038 176.300 0.143 0.000 1.072 280 D CA 0.217 54.282 54.000 0.108 0.000 0.850 280 D CB -0.352 40.502 40.800 0.090 0.000 0.922 280 D HN 0.528 nan 8.370 nan 0.000 0.516 281 A N 0.502 123.435 122.820 0.188 0.000 2.386 281 A HA 0.159 4.478 4.320 -0.001 0.000 0.246 281 A C 0.292 178.022 177.584 0.243 0.000 1.089 281 A CA -0.334 51.858 52.037 0.258 0.000 0.790 281 A CB 0.212 19.417 19.000 0.341 0.000 1.042 281 A HN 0.137 nan 8.150 nan 0.000 0.497 282 D N 1.612 122.191 120.400 0.297 0.000 2.344 282 D HA 0.129 4.768 4.640 -0.001 0.000 0.253 282 D C 1.078 177.549 176.300 0.284 0.000 1.255 282 D CA -0.249 53.908 54.000 0.263 0.000 0.894 282 D CB 0.508 41.482 40.800 0.290 0.000 1.067 282 D HN 0.447 nan 8.370 nan 0.000 0.492 283 M N 4.166 123.889 119.600 0.205 0.000 2.110 283 M HA -0.242 4.238 4.480 -0.001 0.000 0.257 283 M C 1.090 177.466 176.300 0.127 0.000 1.071 283 M CA 1.859 57.263 55.300 0.174 0.000 1.096 283 M CB -0.423 32.248 32.600 0.117 0.000 1.300 283 M HN 0.311 nan 8.290 nan 0.000 0.411 284 D N -0.839 119.634 120.400 0.121 0.000 2.106 284 D HA -0.257 4.383 4.640 -0.001 0.000 0.191 284 D C 1.795 178.197 176.300 0.170 0.000 0.997 284 D CA 1.709 55.769 54.000 0.101 0.000 0.834 284 D CB -0.770 40.099 40.800 0.114 0.000 0.956 284 D HN 0.672 nan 8.370 nan 0.000 0.448 285 W N 1.535 122.867 121.300 0.053 0.000 2.333 285 W HA -0.249 4.411 4.660 -0.001 0.000 0.316 285 W C 2.227 178.800 176.519 0.091 0.000 1.215 285 W CA 1.695 59.097 57.345 0.096 0.000 1.278 285 W CB -0.179 29.378 29.460 0.162 0.000 1.154 285 W HN 0.005 nan 8.180 nan 0.000 0.486 286 A N 0.322 123.216 122.820 0.124 0.000 1.908 286 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 286 A C 2.026 179.485 177.584 -0.209 0.000 1.181 286 A CA 2.341 54.250 52.037 -0.213 0.000 0.627 286 A CB -1.244 17.809 19.000 0.088 0.000 0.818 286 A HN 0.179 nan 8.150 nan 0.000 0.445 287 V N -0.089 119.718 119.914 -0.179 0.000 2.287 287 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 287 V C 2.645 178.582 176.094 -0.261 0.000 1.053 287 V CA 2.536 64.574 62.300 -0.438 0.000 1.027 287 V CB -0.683 30.846 31.823 -0.490 0.000 0.646 287 V HN 0.723 nan 8.190 nan 0.000 0.447 288 E N -0.180 119.892 120.200 -0.214 0.000 2.047 288 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 288 E C 2.286 178.778 176.600 -0.180 0.000 0.987 288 E CA 1.311 57.606 56.400 -0.175 0.000 0.799 288 E CB -0.246 29.354 29.700 -0.167 0.000 0.752 288 E HN 0.498 nan 8.360 nan 0.000 0.449 289 Q N -0.332 119.230 119.800 -0.397 0.000 2.167 289 Q HA -0.029 4.311 4.340 -0.001 0.000 0.202 289 Q C 2.107 177.996 176.000 -0.186 0.000 0.970 289 Q CA 1.368 56.963 55.803 -0.347 0.000 0.855 289 Q CB -0.388 28.055 28.738 -0.492 0.000 0.911 289 Q HN 0.386 nan 8.270 nan 0.000 0.438 290 A N -0.013 122.672 122.820 -0.225 0.000 1.969 290 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 290 A C 1.895 179.462 177.584 -0.029 0.000 1.169 290 A CA 1.758 53.715 52.037 -0.133 0.000 0.635 290 A CB -0.669 18.391 19.000 0.100 0.000 0.810 290 A HN 0.463 nan 8.150 nan 0.000 0.445 291 H N -1.742 117.322 119.070 -0.011 0.000 2.326 291 H HA -0.107 4.449 4.556 -0.001 0.000 0.301 291 H C 1.699 177.175 175.328 0.247 0.000 1.081 291 H CA 2.098 58.251 56.048 0.175 0.000 1.334 291 H CB -0.349 29.458 29.762 0.076 0.000 1.385 291 H HN 0.461 nan 8.280 nan 0.000 0.504 292 F N 0.709 120.698 119.950 0.064 0.000 2.134 292 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 292 F C 2.510 178.272 175.800 -0.064 0.000 1.097 292 F CA 1.317 59.331 58.000 0.023 0.000 1.264 292 F CB -0.585 38.378 39.000 -0.062 0.000 1.001 292 F HN 0.291 nan 8.300 nan 0.000 0.479 293 A N 0.506 123.204 122.820 -0.203 0.000 1.986 293 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 293 A C 2.194 179.495 177.584 -0.472 0.000 1.171 293 A CA 1.890 53.563 52.037 -0.607 0.000 0.640 293 A CB -0.898 17.398 19.000 -1.173 0.000 0.811 293 A HN 0.543 nan 8.150 nan 0.000 0.451 294 L N -2.223 118.757 121.223 -0.405 0.000 2.262 294 L HA 0.204 4.544 4.340 -0.001 0.000 0.197 294 L C 1.981 178.536 176.870 -0.524 0.000 1.073 294 L CA 1.460 56.005 54.840 -0.491 0.000 0.800 294 L CB -0.821 40.833 42.059 -0.676 0.000 0.987 294 L HN 0.407 nan 8.230 nan 0.000 0.470 295 F N -0.395 119.368 119.950 -0.312 0.000 2.661 295 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 295 F C 1.184 176.870 175.800 -0.190 0.000 1.137 295 F CA -0.149 57.684 58.000 -0.278 0.000 1.454 295 F CB -0.523 38.226 39.000 -0.420 0.000 1.103 295 F HN -0.078 nan 8.300 nan 0.000 0.577 296 F N 2.242 122.022 119.950 -0.284 0.000 2.629 296 F HA -0.088 4.438 4.527 -0.001 0.000 0.377 296 F C 1.243 176.928 175.800 -0.191 0.000 1.101 296 F CA -0.064 57.731 58.000 -0.342 0.000 1.301 296 F CB 0.123 38.692 39.000 -0.720 0.000 1.062 296 F HN 0.134 nan 8.300 nan 0.000 0.583 297 N N 3.624 121.813 118.700 -0.853 0.000 2.725 297 N HA -0.305 4.435 4.740 -0.001 0.000 0.251 297 N C -0.040 175.202 175.510 -0.448 0.000 1.031 297 N CA 1.347 53.932 53.050 -0.775 0.000 0.720 297 N CB -0.952 36.895 38.487 -1.068 0.000 0.930 297 N HN 0.782 nan 8.380 nan 0.000 0.543 298 Q N -2.109 117.542 119.800 -0.248 0.000 2.481 298 Q HA -0.172 4.168 4.340 -0.001 0.000 0.258 298 Q C 1.227 177.121 176.000 -0.177 0.000 0.961 298 Q CA 2.278 57.996 55.803 -0.141 0.000 1.121 298 Q CB -1.833 26.818 28.738 -0.144 0.000 1.503 298 Q HN 1.294 nan 8.270 nan 0.000 0.544 299 G N -1.029 107.629 108.800 -0.236 0.000 2.184 299 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.264 299 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.264 299 G C 0.154 174.768 174.900 -0.476 0.000 0.975 299 G CA 0.421 45.346 45.100 -0.291 0.000 0.642 299 G HN 0.449 nan 8.290 nan 0.000 0.536 300 Q N -0.032 119.381 119.800 -0.645 0.000 3.247 300 Q HA 0.471 4.811 4.340 -0.001 0.000 0.326 300 Q C 0.069 175.404 176.000 -1.108 0.000 1.402 300 Q CA -0.043 54.992 55.803 -1.280 0.000 0.994 300 Q CB 0.516 28.799 28.738 -0.759 0.000 1.647 300 Q HN 0.395 nan 8.270 nan 0.000 0.523 301 C N -0.195 118.720 119.300 -0.641 0.000 2.441 301 C HA 0.316 4.775 4.460 -0.001 0.000 0.318 301 C C 2.006 177.167 174.990 0.285 0.000 1.222 301 C CA -0.795 58.225 59.018 0.003 0.000 1.474 301 C CB 0.192 28.058 27.740 0.211 0.000 2.125 301 C HN 0.953 nan 8.230 nan 0.000 0.479 302 C N 1.779 121.348 119.300 0.448 0.000 2.411 302 C HA -0.059 4.400 4.460 -0.001 0.000 0.279 302 C C 2.070 177.273 174.990 0.357 0.000 1.288 302 C CA 1.423 60.687 59.018 0.411 0.000 1.764 302 C CB -2.472 25.461 27.740 0.321 0.000 1.974 302 C HN 0.993 nan 8.230 nan 0.000 0.498 303 C N 1.211 120.800 119.300 0.481 0.000 2.688 303 C HA 0.722 5.182 4.460 -0.001 0.000 0.297 303 C C 1.361 176.672 174.990 0.536 0.000 1.308 303 C CA -0.848 58.501 59.018 0.552 0.000 1.726 303 C CB -2.437 25.817 27.740 0.858 0.000 1.982 303 C HN 0.730 nan 8.230 nan 0.000 0.604 304 A N 1.193 124.224 122.820 0.351 0.000 2.567 304 A HA 0.440 4.760 4.320 -0.001 0.000 0.240 304 A C 1.183 178.866 177.584 0.166 0.000 1.053 304 A CA 0.825 52.986 52.037 0.206 0.000 0.755 304 A CB -0.132 18.886 19.000 0.029 0.000 0.978 304 A HN 1.149 nan 8.150 nan 0.000 0.507 305 G N 1.921 110.703 108.800 -0.031 0.000 2.924 305 G HA2 0.302 4.262 3.960 -0.001 0.000 0.273 305 G HA3 0.302 4.262 3.960 -0.001 0.000 0.273 305 G C 0.937 175.769 174.900 -0.113 0.000 0.734 305 G CA 0.367 45.411 45.100 -0.095 0.000 2.065 305 G HN 1.173 nan 8.290 nan 0.000 0.580 306 S N 0.551 116.224 115.700 -0.045 0.000 2.607 306 S HA 0.129 4.599 4.470 -0.001 0.000 0.224 306 S C 1.002 175.553 174.600 -0.082 0.000 0.969 306 S CA -0.087 58.059 58.200 -0.089 0.000 0.927 306 S CB 0.360 63.514 63.200 -0.076 0.000 0.772 306 S HN 0.433 nan 8.310 nan 0.000 0.533 307 R N 1.585 122.050 120.500 -0.058 0.000 2.576 307 R HA 0.256 4.595 4.340 -0.001 0.000 0.283 307 R C -1.271 174.930 176.300 -0.164 0.000 1.493 307 R CA -0.090 55.922 56.100 -0.147 0.000 1.170 307 R CB 1.298 31.553 30.300 -0.075 0.000 1.189 307 R HN 0.132 nan 8.270 nan 0.000 0.542 308 T N 3.794 118.237 114.554 -0.185 0.000 2.782 308 T HA 0.244 4.593 4.350 -0.001 0.000 0.298 308 T C -0.124 174.480 174.700 -0.160 0.000 0.944 308 T CA 0.088 62.125 62.100 -0.106 0.000 1.001 308 T CB -0.137 68.704 68.868 -0.044 0.000 0.932 308 T HN 0.166 nan 8.240 nan 0.000 0.524 309 F N 2.773 122.748 119.950 0.043 0.000 2.424 309 F HA 0.439 4.966 4.527 -0.001 0.000 0.356 309 F C 0.324 176.270 175.800 0.242 0.000 1.110 309 F CA -0.647 57.442 58.000 0.148 0.000 1.161 309 F CB 0.928 39.918 39.000 -0.016 0.000 1.115 309 F HN 0.189 nan 8.300 nan 0.000 0.507 310 V N 3.973 124.155 119.914 0.447 0.000 2.531 310 V HA 0.243 4.362 4.120 -0.001 0.000 0.301 310 V C -0.176 175.881 176.094 -0.063 0.000 1.034 310 V CA -1.122 61.258 62.300 0.133 0.000 0.865 310 V CB 1.505 33.208 31.823 -0.199 0.000 0.995 310 V HN 0.588 nan 8.190 nan 0.000 0.424 311 Q N 3.283 122.804 119.800 -0.466 0.000 2.330 311 Q HA 0.019 4.359 4.340 -0.001 0.000 0.279 311 Q C 1.417 177.212 176.000 -0.342 0.000 1.024 311 Q CA 0.378 55.614 55.803 -0.945 0.000 0.900 311 Q CB 1.133 29.470 28.738 -0.668 0.000 1.221 311 Q HN 1.021 nan 8.270 nan 0.000 0.396 312 E N 3.086 123.094 120.200 -0.319 0.000 2.114 312 E HA -0.284 4.065 4.350 -0.001 0.000 0.199 312 E C 0.373 176.963 176.600 -0.018 0.000 1.008 312 E CA 1.924 58.254 56.400 -0.117 0.000 0.810 312 E CB -0.049 29.570 29.700 -0.135 0.000 0.739 312 E HN 0.582 nan 8.360 nan 0.000 0.456 313 D N 0.936 121.307 120.400 -0.047 0.000 2.263 313 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 313 D C 1.958 178.282 176.300 0.040 0.000 0.971 313 D CA 1.489 55.489 54.000 -0.001 0.000 0.867 313 D CB -0.094 40.699 40.800 -0.011 0.000 0.929 313 D HN 0.664 nan 8.370 nan 0.000 0.492 314 I N -3.910 116.691 120.570 0.051 0.000 4.240 314 I HA 0.198 4.367 4.170 -0.001 0.000 0.331 314 I C 1.708 177.908 176.117 0.138 0.000 1.381 314 I CA -0.564 60.791 61.300 0.092 0.000 1.136 314 I CB -0.036 38.021 38.000 0.095 0.000 1.137 314 I HN -0.229 nan 8.210 nan 0.000 0.411 315 Y N 2.886 123.193 120.300 0.013 0.000 2.053 315 Y HA -0.316 4.234 4.550 -0.001 0.000 0.277 315 Y C 2.098 178.064 175.900 0.109 0.000 1.159 315 Y CA 2.367 60.492 58.100 0.042 0.000 1.125 315 Y CB -0.179 38.277 38.460 -0.007 0.000 0.969 315 Y HN 0.199 nan 8.280 nan 0.000 0.492 316 D N 0.112 120.624 120.400 0.185 0.000 2.116 316 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 316 D C 2.114 178.415 176.300 0.001 0.000 0.998 316 D CA 1.857 55.908 54.000 0.085 0.000 0.836 316 D CB -0.478 40.406 40.800 0.139 0.000 0.951 316 D HN 0.628 nan 8.370 nan 0.000 0.449 317 E N -0.624 119.600 120.200 0.040 0.000 2.077 317 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 317 E C 2.110 178.710 176.600 0.000 0.000 0.989 317 E CA 0.429 56.843 56.400 0.022 0.000 0.800 317 E CB -0.202 29.525 29.700 0.045 0.000 0.746 317 E HN 0.212 nan 8.360 nan 0.000 0.452 318 F N 0.717 120.602 119.950 -0.108 0.000 2.095 318 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 318 F C 2.100 177.798 175.800 -0.171 0.000 1.104 318 F CA 1.385 59.310 58.000 -0.125 0.000 1.232 318 F CB -0.192 38.734 39.000 -0.123 0.000 0.987 318 F HN -0.115 nan 8.300 nan 0.000 0.475 319 V N 0.368 120.249 119.914 -0.055 0.000 2.343 319 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 319 V C 2.363 178.381 176.094 -0.128 0.000 1.051 319 V CA 2.287 64.502 62.300 -0.142 0.000 1.036 319 V CB -0.750 30.877 31.823 -0.326 0.000 0.654 319 V HN 0.434 nan 8.190 nan 0.000 0.451 320 E N 0.212 120.345 120.200 -0.110 0.000 2.058 320 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 320 E C 2.453 178.980 176.600 -0.121 0.000 0.997 320 E CA 1.537 57.885 56.400 -0.088 0.000 0.801 320 E CB -0.033 29.632 29.700 -0.058 0.000 0.746 320 E HN 0.533 nan 8.360 nan 0.000 0.450 321 R N -0.131 120.267 120.500 -0.171 0.000 2.092 321 R HA -0.017 4.322 4.340 -0.001 0.000 0.231 321 R C 2.626 178.777 176.300 -0.249 0.000 1.119 321 R CA 1.301 57.275 56.100 -0.210 0.000 0.970 321 R CB -0.083 30.065 30.300 -0.253 0.000 0.864 321 R HN 0.034 nan 8.270 nan 0.000 0.440 322 S N 0.156 115.676 115.700 -0.300 0.000 2.368 322 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 322 S C 2.049 176.593 174.600 -0.095 0.000 1.029 322 S CA 1.066 59.133 58.200 -0.221 0.000 0.988 322 S CB -0.054 63.025 63.200 -0.202 0.000 0.838 322 S HN 0.060 nan 8.310 nan 0.000 0.462 323 V N 2.024 121.885 119.914 -0.089 0.000 2.343 323 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 323 V C 2.635 178.676 176.094 -0.088 0.000 1.051 323 V CA 1.705 63.968 62.300 -0.062 0.000 1.036 323 V CB -1.174 30.616 31.823 -0.055 0.000 0.654 323 V HN 0.531 nan 8.190 nan 0.000 0.451 324 A N 0.294 123.049 122.820 -0.108 0.000 1.902 324 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 324 A C 2.303 179.795 177.584 -0.154 0.000 1.181 324 A CA 2.236 54.204 52.037 -0.116 0.000 0.623 324 A CB -0.544 18.389 19.000 -0.111 0.000 0.818 324 A HN 0.459 nan 8.150 nan 0.000 0.443 325 R N 0.117 120.496 120.500 -0.202 0.000 2.096 325 R HA -0.008 4.332 4.340 -0.001 0.000 0.235 325 R C 2.112 178.197 176.300 -0.358 0.000 1.127 325 R CA 1.884 57.787 56.100 -0.329 0.000 0.968 325 R CB -0.811 29.228 30.300 -0.435 0.000 0.861 325 R HN 0.402 nan 8.270 nan 0.000 0.440 326 A N 0.623 123.326 122.820 -0.196 0.000 1.898 326 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 326 A C 1.928 179.408 177.584 -0.172 0.000 1.181 326 A CA 1.512 53.444 52.037 -0.176 0.000 0.620 326 A CB -0.366 18.572 19.000 -0.104 0.000 0.819 326 A HN 0.347 nan 8.150 nan 0.000 0.442 327 K N 0.445 120.767 120.400 -0.130 0.000 2.209 327 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 327 K C 2.055 178.592 176.600 -0.106 0.000 1.048 327 K CA 1.480 57.705 56.287 -0.103 0.000 0.940 327 K CB -0.146 32.304 32.500 -0.083 0.000 0.729 327 K HN 0.660 nan 8.250 nan 0.000 0.451 328 S N 0.522 116.144 115.700 -0.131 0.000 2.558 328 S HA -0.010 4.460 4.470 -0.001 0.000 0.217 328 S C 0.856 175.385 174.600 -0.117 0.000 0.975 328 S CA -0.283 57.846 58.200 -0.119 0.000 0.912 328 S CB -0.039 63.083 63.200 -0.129 0.000 0.776 328 S HN 0.133 nan 8.310 nan 0.000 0.526 329 R N 2.097 122.514 120.500 -0.138 0.000 2.404 329 R HA 0.223 4.563 4.340 -0.001 0.000 0.315 329 R C -0.955 175.307 176.300 -0.063 0.000 1.032 329 R CA -0.154 55.884 56.100 -0.103 0.000 0.992 329 R CB 0.160 30.383 30.300 -0.129 0.000 0.959 329 R HN 0.173 nan 8.270 nan 0.000 0.428 330 V N 6.378 126.270 119.914 -0.036 0.000 2.446 330 V HA 0.067 4.187 4.120 -0.001 0.000 0.276 330 V C 0.194 176.287 176.094 -0.003 0.000 1.030 330 V CA -0.139 62.147 62.300 -0.024 0.000 1.033 330 V CB 1.023 32.838 31.823 -0.015 0.000 0.993 330 V HN 0.449 nan 8.190 nan 0.000 0.477 331 V N 4.922 124.827 119.914 -0.015 0.000 2.435 331 V HA 1.008 5.128 4.120 -0.001 0.000 0.290 331 V C 0.655 176.696 176.094 -0.088 0.000 1.030 331 V CA 0.538 62.846 62.300 0.012 0.000 0.881 331 V CB 1.019 32.865 31.823 0.039 0.000 0.983 331 V HN 1.134 nan 8.190 nan 0.000 0.445 332 G N 3.313 112.064 108.800 -0.082 0.000 2.392 332 G HA2 0.102 4.062 3.960 -0.001 0.000 0.260 332 G HA3 0.102 4.062 3.960 -0.001 0.000 0.260 332 G C -1.016 173.853 174.900 -0.052 0.000 1.226 332 G CA -0.761 44.181 45.100 -0.264 0.000 0.913 332 G HN 0.586 nan 8.290 nan 0.000 0.483 333 N N 2.302 120.977 118.700 -0.042 0.000 2.434 333 N HA 0.166 4.905 4.740 -0.001 0.000 0.268 333 N C -0.759 174.811 175.510 0.101 0.000 1.256 333 N CA -1.172 51.932 53.050 0.089 0.000 0.914 333 N CB 1.513 40.044 38.487 0.073 0.000 1.088 333 N HN 0.148 nan 8.380 nan 0.000 0.478 334 P HA -0.129 nan 4.420 nan 0.000 0.223 334 P C 0.851 178.087 177.300 -0.106 0.000 1.144 334 P CA 1.171 64.239 63.100 -0.054 0.000 0.783 334 P CB -0.033 31.560 31.700 -0.178 0.000 0.771 335 F N -0.086 119.906 119.950 0.071 0.000 2.743 335 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 335 F C 0.866 176.678 175.800 0.019 0.000 1.131 335 F CA -0.127 57.889 58.000 0.027 0.000 1.426 335 F CB -0.085 38.885 39.000 -0.050 0.000 1.116 335 F HN -0.214 nan 8.300 nan 0.000 0.583 336 D N 0.014 120.519 120.400 0.176 0.000 2.312 336 D HA 0.028 4.668 4.640 -0.001 0.000 0.252 336 D C 1.315 177.679 176.300 0.107 0.000 1.150 336 D CA 0.165 54.231 54.000 0.109 0.000 0.870 336 D CB 1.483 42.321 40.800 0.063 0.000 1.153 336 D HN 0.060 nan 8.370 nan 0.000 0.457 337 S N 2.459 118.220 115.700 0.101 0.000 2.440 337 S HA -0.207 4.262 4.470 -0.001 0.000 0.238 337 S C 1.195 175.841 174.600 0.076 0.000 1.010 337 S CA 0.901 59.163 58.200 0.103 0.000 0.972 337 S CB -0.077 63.176 63.200 0.089 0.000 0.774 337 S HN 0.424 nan 8.310 nan 0.000 0.501 338 K N 0.929 121.362 120.400 0.054 0.000 2.400 338 K HA 0.111 4.430 4.320 -0.001 0.000 0.194 338 K C 0.053 176.675 176.600 0.037 0.000 1.033 338 K CA 0.341 56.651 56.287 0.037 0.000 1.021 338 K CB -0.109 32.402 32.500 0.018 0.000 0.808 338 K HN 0.258 nan 8.250 nan 0.000 0.505 339 T N 2.250 116.833 114.554 0.049 0.000 2.834 339 T HA 0.044 4.394 4.350 -0.001 0.000 0.298 339 T C 0.795 175.534 174.700 0.065 0.000 0.966 339 T CA 0.233 62.363 62.100 0.050 0.000 1.141 339 T CB 1.102 70.006 68.868 0.059 0.000 0.905 339 T HN 0.186 nan 8.240 nan 0.000 0.535 340 E N 1.696 121.934 120.200 0.062 0.000 2.251 340 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 340 E C 0.789 177.441 176.600 0.087 0.000 0.964 340 E CA 0.175 56.625 56.400 0.084 0.000 0.868 340 E CB 0.563 30.310 29.700 0.077 0.000 0.828 340 E HN 0.577 nan 8.360 nan 0.000 0.481 341 Q N 0.291 120.139 119.800 0.079 0.000 2.304 341 Q HA 0.438 4.778 4.340 -0.001 0.000 0.270 341 Q C -0.539 175.548 176.000 0.145 0.000 1.035 341 Q CA -0.632 55.224 55.803 0.087 0.000 0.781 341 Q CB 1.773 30.564 28.738 0.088 0.000 1.261 341 Q HN 0.116 nan 8.270 nan 0.000 0.444 342 G N 3.052 111.908 108.800 0.094 0.000 2.543 342 G HA2 0.609 4.569 3.960 -0.001 0.000 0.267 342 G HA3 0.609 4.569 3.960 -0.001 0.000 0.267 342 G C -2.536 172.336 174.900 -0.047 0.000 1.406 342 G CA -1.054 44.123 45.100 0.128 0.000 1.048 342 G HN 0.588 nan 8.290 nan 0.000 0.548 343 P HA 0.236 nan 4.420 nan 0.000 0.278 343 P C -0.889 176.228 177.300 -0.305 0.000 1.266 343 P CA -0.454 62.182 63.100 -0.772 0.000 0.807 343 P CB 1.115 32.090 31.700 -1.209 0.000 1.094 344 Q N -0.029 119.675 119.800 -0.160 0.000 2.368 344 Q HA 0.072 4.412 4.340 -0.001 0.000 0.237 344 Q C 1.377 177.243 176.000 -0.224 0.000 0.987 344 Q CA -0.409 55.327 55.803 -0.113 0.000 0.896 344 Q CB 0.342 29.090 28.738 0.017 0.000 1.241 344 Q HN 0.187 nan 8.270 nan 0.000 0.485 345 V N 0.725 120.413 119.914 -0.376 0.000 2.324 345 V HA -0.242 3.877 4.120 -0.001 0.000 0.250 345 V C 0.425 176.212 176.094 -0.512 0.000 1.060 345 V CA 2.777 64.753 62.300 -0.540 0.000 1.042 345 V CB -0.107 31.042 31.823 -1.124 0.000 0.650 345 V HN 0.997 nan 8.190 nan 0.000 0.450 346 D N -3.703 116.324 120.400 -0.621 0.000 2.768 346 D HA 0.117 4.757 4.640 -0.001 0.000 0.327 346 D C 0.685 176.286 176.300 -1.165 0.000 1.302 346 D CA -0.068 53.459 54.000 -0.788 0.000 0.897 346 D CB 0.633 41.102 40.800 -0.553 0.000 1.420 346 D HN -0.024 nan 8.370 nan 0.000 0.494 347 E N -0.656 118.796 120.200 -1.246 0.000 2.072 347 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 347 E C 1.274 177.700 176.600 -0.291 0.000 0.985 347 E CA 1.782 57.666 56.400 -0.860 0.000 0.801 347 E CB -0.083 29.386 29.700 -0.385 0.000 0.750 347 E HN 0.515 nan 8.360 nan 0.000 0.452 348 T N 1.213 115.615 114.554 -0.255 0.000 2.635 348 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 348 T C 1.804 176.462 174.700 -0.070 0.000 1.040 348 T CA 1.362 63.386 62.100 -0.127 0.000 1.156 348 T CB -0.192 68.602 68.868 -0.123 0.000 0.863 348 T HN 0.156 nan 8.240 nan 0.000 0.430 349 Q N 0.041 119.774 119.800 -0.112 0.000 2.084 349 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 349 Q C 2.065 178.095 176.000 0.049 0.000 0.978 349 Q CA 1.131 56.931 55.803 -0.005 0.000 0.844 349 Q CB -0.785 27.916 28.738 -0.062 0.000 0.898 349 Q HN 0.564 nan 8.270 nan 0.000 0.426 350 F N 2.081 121.927 119.950 -0.173 0.000 2.065 350 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 350 F C 2.016 177.809 175.800 -0.012 0.000 1.112 350 F CA 1.718 59.672 58.000 -0.077 0.000 1.212 350 F CB -0.005 38.939 39.000 -0.093 0.000 0.975 350 F HN -0.012 nan 8.300 nan 0.000 0.476 351 K N 0.130 120.576 120.400 0.077 0.000 2.057 351 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 351 K C 2.111 178.672 176.600 -0.065 0.000 1.050 351 K CA 1.420 57.694 56.287 -0.021 0.000 0.935 351 K CB -0.281 32.239 32.500 0.034 0.000 0.715 351 K HN 0.306 nan 8.250 nan 0.000 0.439 352 K N 0.943 121.329 120.400 -0.022 0.000 2.032 352 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 352 K C 2.209 178.832 176.600 0.038 0.000 1.048 352 K CA 1.421 57.697 56.287 -0.017 0.000 0.927 352 K CB -0.277 32.275 32.500 0.086 0.000 0.712 352 K HN 0.139 nan 8.250 nan 0.000 0.441 353 I N 1.214 121.844 120.570 0.099 0.000 2.179 353 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 353 I C 2.302 178.458 176.117 0.064 0.000 1.088 353 I CA 1.166 62.559 61.300 0.155 0.000 1.357 353 I CB -0.333 37.713 38.000 0.076 0.000 1.051 353 I HN 0.112 nan 8.210 nan 0.000 0.409 354 L N 0.563 121.731 121.223 -0.092 0.000 2.131 354 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 354 L C 2.642 179.485 176.870 -0.045 0.000 1.092 354 L CA 1.438 56.212 54.840 -0.109 0.000 0.759 354 L CB -1.048 40.870 42.059 -0.236 0.000 0.903 354 L HN 0.343 nan 8.230 nan 0.000 0.435 355 G N -1.159 107.593 108.800 -0.080 0.000 2.402 355 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 355 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 355 G C 1.368 176.205 174.900 -0.105 0.000 1.162 355 G CA 0.433 45.456 45.100 -0.127 0.000 0.777 355 G HN 0.288 nan 8.290 nan 0.000 0.539 356 Y N 0.463 120.767 120.300 0.005 0.000 2.181 356 Y HA -0.014 4.535 4.550 -0.001 0.000 0.288 356 Y C 2.763 178.682 175.900 0.031 0.000 1.146 356 Y CA 0.647 58.753 58.100 0.011 0.000 1.164 356 Y CB -0.069 38.407 38.460 0.026 0.000 0.982 356 Y HN 0.108 nan 8.280 nan 0.000 0.515 357 I N 0.029 120.746 120.570 0.244 0.000 2.208 357 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 357 I C 2.221 178.475 176.117 0.229 0.000 1.097 357 I CA 1.703 63.191 61.300 0.313 0.000 1.363 357 I CB -0.389 37.749 38.000 0.230 0.000 1.051 357 I HN 0.280 nan 8.210 nan 0.000 0.413 358 N N 0.441 119.209 118.700 0.112 0.000 2.120 358 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 358 N C 1.709 177.238 175.510 0.032 0.000 1.024 358 N CA 2.052 55.141 53.050 0.065 0.000 0.852 358 N CB -0.120 38.377 38.487 0.016 0.000 1.003 358 N HN 0.153 nan 8.380 nan 0.000 0.424 359 T N -1.217 113.344 114.554 0.011 0.000 2.788 359 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 359 T C 1.728 176.380 174.700 -0.080 0.000 1.044 359 T CA 1.257 63.346 62.100 -0.017 0.000 1.139 359 T CB -0.875 68.000 68.868 0.012 0.000 0.867 359 T HN 0.478 nan 8.240 nan 0.000 0.454 360 G N 1.689 110.386 108.800 -0.171 0.000 2.418 360 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 360 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 360 G C 1.606 176.292 174.900 -0.357 0.000 1.158 360 G CA 0.629 45.399 45.100 -0.550 0.000 0.771 360 G HN 0.436 nan 8.290 nan 0.000 0.545 361 K N -0.133 120.237 120.400 -0.050 0.000 2.025 361 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 361 K C 2.721 179.335 176.600 0.023 0.000 1.049 361 K CA 1.068 57.408 56.287 0.090 0.000 0.933 361 K CB -0.148 32.443 32.500 0.151 0.000 0.714 361 K HN 0.138 nan 8.250 nan 0.000 0.438 362 Q N 1.037 120.837 119.800 0.001 0.000 2.096 362 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 362 Q C 1.477 177.467 176.000 -0.017 0.000 0.982 362 Q CA 1.527 57.327 55.803 -0.004 0.000 0.850 362 Q CB -0.052 28.681 28.738 -0.008 0.000 0.901 362 Q HN 0.440 nan 8.270 nan 0.000 0.422 363 E N -1.034 119.139 120.200 -0.044 0.000 2.502 363 E HA 0.078 4.427 4.350 -0.001 0.000 0.194 363 E C 0.676 177.252 176.600 -0.039 0.000 1.062 363 E CA 0.339 56.712 56.400 -0.045 0.000 0.867 363 E CB 0.214 29.877 29.700 -0.061 0.000 0.888 363 E HN 0.532 nan 8.360 nan 0.000 0.510 364 G N 0.669 109.452 108.800 -0.028 0.000 2.179 364 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 364 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 364 G C 0.355 175.258 174.900 0.006 0.000 0.990 364 G CA -0.128 44.970 45.100 -0.003 0.000 0.646 364 G HN 0.433 nan 8.290 nan 0.000 0.517 365 A N 0.319 123.111 122.820 -0.047 0.000 2.440 365 A HA 0.577 4.896 4.320 -0.001 0.000 0.251 365 A C 0.663 178.368 177.584 0.201 0.000 1.089 365 A CA 0.702 52.732 52.037 -0.010 0.000 0.779 365 A CB 0.360 19.171 19.000 -0.315 0.000 1.022 365 A HN 0.598 nan 8.150 nan 0.000 0.492 366 K N 2.757 123.308 120.400 0.251 0.000 2.315 366 K HA 0.248 4.568 4.320 -0.001 0.000 0.291 366 K C -0.642 176.146 176.600 0.313 0.000 1.074 366 K CA -0.382 56.053 56.287 0.246 0.000 0.936 366 K CB 0.031 32.632 32.500 0.170 0.000 1.049 366 K HN 0.599 nan 8.250 nan 0.000 0.471 367 L N 6.228 127.599 121.223 0.247 0.000 2.433 367 L HA 0.085 4.425 4.340 -0.001 0.000 0.275 367 L C 0.267 177.105 176.870 -0.053 0.000 1.128 367 L CA 0.478 55.293 54.840 -0.042 0.000 0.875 367 L CB 0.494 42.535 42.059 -0.030 0.000 1.171 367 L HN 0.810 nan 8.230 nan 0.000 0.463 368 L N 4.816 125.974 121.223 -0.109 0.000 2.408 368 L HA 0.216 4.556 4.340 -0.001 0.000 0.215 368 L C 0.363 177.189 176.870 -0.074 0.000 1.081 368 L CA 0.233 55.040 54.840 -0.054 0.000 0.840 368 L CB 0.114 42.159 42.059 -0.022 0.000 1.002 368 L HN 0.841 nan 8.230 nan 0.000 0.468 369 C N -3.101 116.126 119.300 -0.121 0.000 3.303 369 C HA 0.732 5.192 4.460 -0.001 0.000 0.340 369 C C 0.650 175.568 174.990 -0.121 0.000 1.274 369 C CA -0.590 58.371 59.018 -0.095 0.000 1.234 369 C CB 0.843 28.543 27.740 -0.067 0.000 1.532 369 C HN 0.633 nan 8.230 nan 0.000 0.483 370 G N 0.986 109.738 108.800 -0.080 0.000 2.547 370 G HA2 0.359 4.319 3.960 -0.001 0.000 0.271 370 G HA3 0.359 4.319 3.960 -0.001 0.000 0.271 370 G C 1.299 176.151 174.900 -0.080 0.000 1.209 370 G CA 2.256 47.318 45.100 -0.064 0.000 0.959 370 G HN 3.326 nan 8.290 nan 0.000 0.563 371 G N -2.023 106.734 108.800 -0.072 0.000 2.179 371 G HA2 0.450 4.409 3.960 -0.001 0.000 0.220 371 G HA3 0.450 4.409 3.960 -0.001 0.000 0.220 371 G C 1.413 176.308 174.900 -0.009 0.000 0.990 371 G CA 0.952 46.019 45.100 -0.055 0.000 0.646 371 G HN 2.587 nan 8.290 nan 0.000 0.517 372 G N -0.718 108.079 108.800 -0.005 0.000 2.921 372 G HA2 0.783 4.743 3.960 -0.001 0.000 0.291 372 G HA3 0.783 4.743 3.960 -0.001 0.000 0.291 372 G C 0.013 174.928 174.900 0.024 0.000 1.370 372 G CA -0.340 44.762 45.100 0.003 0.000 0.847 372 G HN 1.266 nan 8.290 nan 0.000 0.532 373 I N -1.595 119.008 120.570 0.055 0.000 2.696 373 I HA 0.593 4.762 4.170 -0.001 0.000 0.284 373 I C 0.963 177.162 176.117 0.138 0.000 1.129 373 I CA -0.228 61.162 61.300 0.151 0.000 1.410 373 I CB 1.787 39.944 38.000 0.261 0.000 1.399 373 I HN 0.459 nan 8.210 nan 0.000 0.579 374 A N 4.292 127.225 122.820 0.189 0.000 2.303 374 A HA 0.779 5.099 4.320 -0.001 0.000 0.217 374 A C 0.838 178.449 177.584 0.046 0.000 1.205 374 A CA 0.502 52.605 52.037 0.110 0.000 0.875 374 A CB -0.192 18.884 19.000 0.125 0.000 0.910 374 A HN 1.099 nan 8.150 nan 0.000 0.501 375 A N -1.055 121.826 122.820 0.101 0.000 2.610 375 A HA 0.561 4.880 4.320 -0.001 0.000 0.291 375 A C -0.688 176.928 177.584 0.055 0.000 1.086 375 A CA -0.245 51.798 52.037 0.009 0.000 0.677 375 A CB 0.364 19.283 19.000 -0.135 0.000 1.278 375 A HN -0.062 nan 8.150 nan 0.000 0.414 376 D N -0.097 120.304 120.400 0.001 0.000 2.289 376 D HA 0.071 4.710 4.640 -0.001 0.000 0.207 376 D C 0.656 176.938 176.300 -0.030 0.000 0.966 376 D CA 0.999 54.999 54.000 -0.000 0.000 0.868 376 D CB 0.320 41.111 40.800 -0.015 0.000 0.943 376 D HN 0.469 nan 8.370 nan 0.000 0.514 377 R N -0.161 120.319 120.500 -0.034 0.000 2.670 377 R HA 0.495 4.835 4.340 -0.001 0.000 0.289 377 R C -0.026 176.258 176.300 -0.027 0.000 0.965 377 R CA -0.052 56.003 56.100 -0.076 0.000 0.899 377 R CB 1.618 31.881 30.300 -0.061 0.000 1.173 377 R HN 0.110 nan 8.270 nan 0.000 0.456 378 G N 1.930 110.557 108.800 -0.288 0.000 2.710 378 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.668 378 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.668 378 G C -1.118 173.307 174.900 -0.792 0.000 1.320 378 G CA -0.490 44.332 45.100 -0.462 0.000 0.860 378 G HN 0.620 nan 8.290 nan 0.000 0.538 379 Y N -0.025 119.938 120.300 -0.561 0.000 2.813 379 Y HA 0.526 5.076 4.550 -0.001 0.000 0.378 379 Y C 0.638 176.415 175.900 -0.206 0.000 1.023 379 Y CA -0.667 57.032 58.100 -0.668 0.000 1.567 379 Y CB 0.067 38.195 38.460 -0.554 0.000 1.492 379 Y HN 0.346 nan 8.280 nan 0.000 0.533 380 F N 1.483 121.538 119.950 0.175 0.000 2.410 380 F HA 0.458 4.985 4.527 -0.001 0.000 0.348 380 F C 0.219 176.206 175.800 0.312 0.000 1.106 380 F CA -0.654 57.469 58.000 0.205 0.000 1.163 380 F CB 0.670 39.718 39.000 0.079 0.000 1.129 380 F HN 0.005 nan 8.300 nan 0.000 0.516 381 I N 2.624 123.410 120.570 0.360 0.000 2.545 381 I HA 0.227 4.397 4.170 -0.001 0.000 0.292 381 I C -0.568 175.643 176.117 0.157 0.000 1.040 381 I CA -1.002 60.424 61.300 0.210 0.000 1.068 381 I CB 2.007 40.070 38.000 0.105 0.000 1.251 381 I HN 0.524 nan 8.210 nan 0.000 0.424 382 Q N 5.981 125.843 119.800 0.104 0.000 2.337 382 Q HA 0.159 4.499 4.340 -0.001 0.000 0.270 382 Q C -2.299 173.743 176.000 0.069 0.000 1.002 382 Q CA -1.524 54.317 55.803 0.065 0.000 0.888 382 Q CB 0.074 28.828 28.738 0.027 0.000 1.222 382 Q HN 0.241 nan 8.270 nan 0.000 0.400 383 P HA -0.038 nan 4.420 nan 0.000 0.260 383 P C -1.100 176.266 177.300 0.110 0.000 1.207 383 P CA 0.550 63.704 63.100 0.091 0.000 0.780 383 P CB 0.492 32.058 31.700 -0.223 0.000 0.789 384 T N 3.043 117.712 114.554 0.191 0.000 2.824 384 T HA 0.476 4.825 4.350 -0.001 0.000 0.280 384 T C -0.212 174.500 174.700 0.021 0.000 0.995 384 T CA -0.435 61.668 62.100 0.006 0.000 1.009 384 T CB 1.019 69.832 68.868 -0.092 0.000 0.955 384 T HN -0.063 nan 8.240 nan 0.000 0.452 385 V N 3.548 123.386 119.914 -0.127 0.000 2.531 385 V HA 0.516 4.635 4.120 -0.001 0.000 0.301 385 V C -1.047 174.919 176.094 -0.213 0.000 1.034 385 V CA -0.907 61.357 62.300 -0.061 0.000 0.865 385 V CB 1.335 33.184 31.823 0.044 0.000 0.995 385 V HN 0.837 nan 8.190 nan 0.000 0.424 386 F N 2.334 122.311 119.950 0.046 0.000 2.458 386 F HA 0.775 5.301 4.527 -0.001 0.000 0.336 386 F C 0.911 176.745 175.800 0.056 0.000 1.114 386 F CA -0.299 57.727 58.000 0.042 0.000 0.987 386 F CB 2.131 41.146 39.000 0.025 0.000 1.130 386 F HN 0.611 nan 8.300 nan 0.000 0.458 387 G N 0.672 109.640 108.800 0.280 0.000 2.552 387 G HA2 0.338 4.298 3.960 -0.001 0.000 0.324 387 G HA3 0.338 4.298 3.960 -0.001 0.000 0.324 387 G C -0.643 174.402 174.900 0.241 0.000 1.217 387 G CA -0.703 44.548 45.100 0.252 0.000 0.989 387 G HN 0.716 nan 8.290 nan 0.000 0.490 388 D N -1.041 119.519 120.400 0.268 0.000 2.686 388 D HA -0.162 4.478 4.640 -0.001 0.000 0.235 388 D C 0.462 176.805 176.300 0.072 0.000 1.160 388 D CA 0.617 54.690 54.000 0.123 0.000 0.645 388 D CB -1.121 39.732 40.800 0.089 0.000 1.039 388 D HN 0.166 nan 8.370 nan 0.000 0.423 389 V N 0.858 120.812 119.914 0.067 0.000 2.649 389 V HA 0.086 4.206 4.120 -0.001 0.000 0.292 389 V C 0.797 176.885 176.094 -0.010 0.000 1.055 389 V CA -0.054 62.251 62.300 0.008 0.000 1.023 389 V CB 1.815 33.630 31.823 -0.014 0.000 0.992 389 V HN 0.071 nan 8.190 nan 0.000 0.480 390 Q N 1.907 121.699 119.800 -0.014 0.000 2.301 390 Q HA 0.346 4.686 4.340 -0.001 0.000 0.267 390 Q C 0.406 176.411 176.000 0.008 0.000 1.035 390 Q CA -0.777 55.029 55.803 0.005 0.000 0.856 390 Q CB 1.521 30.264 28.738 0.008 0.000 1.337 390 Q HN 0.658 nan 8.270 nan 0.000 0.450 391 D N 1.390 121.817 120.400 0.044 0.000 2.158 391 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 391 D C 1.480 177.802 176.300 0.037 0.000 0.995 391 D CA 1.786 55.823 54.000 0.061 0.000 0.846 391 D CB -0.070 40.791 40.800 0.101 0.000 0.941 391 D HN 0.837 nan 8.370 nan 0.000 0.456 392 G N -0.258 108.557 108.800 0.025 0.000 2.744 392 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.211 392 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.211 392 G C 0.764 175.667 174.900 0.004 0.000 1.143 392 G CA -0.158 44.951 45.100 0.016 0.000 0.788 392 G HN 0.171 nan 8.290 nan 0.000 0.534 393 M N 0.611 120.206 119.600 -0.009 0.000 2.243 393 M HA 0.140 4.619 4.480 -0.001 0.000 0.341 393 M C 1.799 178.088 176.300 -0.017 0.000 1.130 393 M CA -0.106 55.178 55.300 -0.027 0.000 1.162 393 M CB 0.992 33.554 32.600 -0.063 0.000 1.497 393 M HN -0.074 nan 8.290 nan 0.000 0.456 394 T N 2.301 116.851 114.554 -0.007 0.000 2.759 394 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 394 T C 1.509 176.217 174.700 0.013 0.000 1.042 394 T CA 1.657 63.778 62.100 0.035 0.000 1.140 394 T CB -0.487 68.428 68.868 0.078 0.000 0.864 394 T HN 0.763 nan 8.240 nan 0.000 0.455 395 I N -0.504 120.038 120.570 -0.046 0.000 3.176 395 I HA 0.226 4.396 4.170 -0.001 0.000 0.275 395 I C 2.180 178.239 176.117 -0.096 0.000 1.298 395 I CA 0.731 61.969 61.300 -0.104 0.000 1.445 395 I CB -0.357 37.535 38.000 -0.180 0.000 1.075 395 I HN 0.082 nan 8.210 nan 0.000 0.482 396 A N 0.964 123.748 122.820 -0.060 0.000 2.252 396 A HA 0.222 4.542 4.320 -0.001 0.000 0.213 396 A C 2.128 179.717 177.584 0.008 0.000 1.188 396 A CA 0.078 52.091 52.037 -0.040 0.000 0.863 396 A CB 0.004 18.981 19.000 -0.038 0.000 0.893 396 A HN 0.404 nan 8.150 nan 0.000 0.495 397 K N -0.236 120.176 120.400 0.020 0.000 2.344 397 K HA 0.167 4.486 4.320 -0.001 0.000 0.200 397 K C -0.080 176.586 176.600 0.109 0.000 1.132 397 K CA 0.227 56.555 56.287 0.068 0.000 0.935 397 K CB 0.494 33.027 32.500 0.054 0.000 1.089 397 K HN 0.388 nan 8.250 nan 0.000 0.496 398 E N 1.995 122.225 120.200 0.051 0.000 2.266 398 E HA 0.064 4.414 4.350 -0.001 0.000 0.277 398 E C -0.881 175.645 176.600 -0.123 0.000 1.018 398 E CA -0.288 56.139 56.400 0.045 0.000 0.840 398 E CB 1.479 31.233 29.700 0.091 0.000 1.082 398 E HN 0.078 nan 8.360 nan 0.000 0.395 399 E N 3.358 123.518 120.200 -0.067 0.000 2.220 399 E HA -0.009 4.341 4.350 -0.001 0.000 0.272 399 E C 0.288 176.737 176.600 -0.251 0.000 1.099 399 E CA -0.041 56.266 56.400 -0.155 0.000 0.907 399 E CB 0.387 29.981 29.700 -0.176 0.000 1.022 399 E HN 0.541 nan 8.360 nan 0.000 0.428 400 I N 4.521 124.907 120.570 -0.307 0.000 2.333 400 I HA -0.098 4.072 4.170 -0.001 0.000 0.246 400 I C 0.535 176.713 176.117 0.101 0.000 1.106 400 I CA 0.158 61.251 61.300 -0.344 0.000 1.411 400 I CB 0.025 37.844 38.000 -0.300 0.000 1.082 400 I HN 0.677 nan 8.210 nan 0.000 0.420 401 F N 1.555 121.445 119.950 -0.100 0.000 3.071 401 F HA -0.162 4.364 4.527 -0.001 0.000 0.295 401 F C 0.369 176.177 175.800 0.013 0.000 0.919 401 F CA 0.609 58.593 58.000 -0.026 0.000 1.050 401 F CB -1.364 37.660 39.000 0.041 0.000 1.040 401 F HN 0.155 nan 8.300 nan 0.000 0.692 402 G N -0.479 108.309 108.800 -0.020 0.000 2.687 402 G HA2 0.618 4.577 3.960 -0.001 0.000 0.291 402 G HA3 0.618 4.577 3.960 -0.001 0.000 0.291 402 G C -3.007 171.841 174.900 -0.086 0.000 1.420 402 G CA -0.613 44.468 45.100 -0.032 0.000 0.796 402 G HN -0.135 nan 8.290 nan 0.000 0.485 403 P HA 0.256 nan 4.420 nan 0.000 0.225 403 P C -0.580 176.733 177.300 0.021 0.000 1.768 403 P CA 0.001 63.129 63.100 0.047 0.000 0.943 403 P CB 0.146 32.002 31.700 0.260 0.000 1.936 404 V N 3.029 122.857 119.914 -0.143 0.000 2.380 404 V HA 0.328 4.447 4.120 -0.001 0.000 0.286 404 V C 0.295 176.291 176.094 -0.164 0.000 1.015 404 V CA -0.633 61.636 62.300 -0.051 0.000 0.834 404 V CB 1.902 33.773 31.823 0.080 0.000 1.009 404 V HN 0.298 nan 8.190 nan 0.000 0.428 405 M N 4.086 123.586 119.600 -0.165 0.000 2.233 405 M HA 0.560 5.039 4.480 -0.001 0.000 0.355 405 M C -0.746 175.570 176.300 0.027 0.000 1.191 405 M CA -0.312 54.885 55.300 -0.172 0.000 1.101 405 M CB 1.355 33.854 32.600 -0.168 0.000 1.592 405 M HN 0.620 nan 8.290 nan 0.000 0.461 406 Q N 5.078 124.872 119.800 -0.010 0.000 2.333 406 Q HA 0.569 4.908 4.340 -0.001 0.000 0.265 406 Q C -1.282 174.712 176.000 -0.010 0.000 0.989 406 Q CA 0.034 55.853 55.803 0.028 0.000 0.842 406 Q CB 1.781 30.496 28.738 -0.039 0.000 1.262 406 Q HN 0.690 nan 8.270 nan 0.000 0.451 407 I N 4.187 124.792 120.570 0.058 0.000 2.362 407 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 407 I C -0.970 175.213 176.117 0.110 0.000 0.994 407 I CA -0.899 60.444 61.300 0.072 0.000 1.158 407 I CB 0.858 38.934 38.000 0.128 0.000 1.315 407 I HN 0.333 nan 8.210 nan 0.000 0.451 408 L N 6.597 127.815 121.223 -0.008 0.000 2.342 408 L HA 0.529 4.868 4.340 -0.001 0.000 0.271 408 L C -0.111 176.867 176.870 0.181 0.000 1.008 408 L CA -0.483 54.348 54.840 -0.015 0.000 0.818 408 L CB 1.487 43.334 42.059 -0.353 0.000 1.296 408 L HN 0.459 nan 8.230 nan 0.000 0.427 409 K N 2.157 122.624 120.400 0.112 0.000 2.138 409 K HA 0.712 5.032 4.320 -0.001 0.000 0.263 409 K C -1.394 175.349 176.600 0.238 0.000 0.965 409 K CA -0.457 55.864 56.287 0.055 0.000 0.868 409 K CB 1.254 33.486 32.500 -0.446 0.000 1.083 409 K HN 0.538 nan 8.250 nan 0.000 0.443 410 F N 1.204 121.217 119.950 0.105 0.000 2.664 410 F HA 0.468 4.994 4.527 -0.001 0.000 0.317 410 F C 0.156 175.987 175.800 0.051 0.000 1.108 410 F CA -0.941 57.119 58.000 0.099 0.000 0.957 410 F CB 1.575 40.664 39.000 0.148 0.000 1.365 410 F HN 0.550 nan 8.300 nan 0.000 0.475 411 K N 0.196 120.670 120.400 0.122 0.000 2.267 411 K HA 0.265 4.584 4.320 -0.001 0.000 0.213 411 K C 0.260 176.925 176.600 0.109 0.000 1.060 411 K CA 1.013 57.295 56.287 -0.007 0.000 0.935 411 K CB 0.135 32.651 32.500 0.027 0.000 1.096 411 K HN 0.904 nan 8.250 nan 0.000 0.468 412 T N -1.916 112.788 114.554 0.250 0.000 2.952 412 T HA 0.265 4.615 4.350 -0.001 0.000 0.286 412 T C 1.184 176.052 174.700 0.279 0.000 1.024 412 T CA -0.812 61.416 62.100 0.213 0.000 1.029 412 T CB 1.335 70.266 68.868 0.104 0.000 1.094 412 T HN 0.233 nan 8.240 nan 0.000 0.515 413 I N 0.374 121.051 120.570 0.180 0.000 2.315 413 I HA -0.093 4.077 4.170 -0.001 0.000 0.248 413 I C 2.116 178.291 176.117 0.097 0.000 1.117 413 I CA 1.477 62.852 61.300 0.125 0.000 1.404 413 I CB -0.038 38.001 38.000 0.064 0.000 1.071 413 I HN 0.765 nan 8.210 nan 0.000 0.419 414 E N 0.589 120.842 120.200 0.089 0.000 2.106 414 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 414 E C 1.954 178.570 176.600 0.027 0.000 0.984 414 E CA 1.272 57.730 56.400 0.097 0.000 0.806 414 E CB -0.210 29.535 29.700 0.075 0.000 0.750 414 E HN 0.543 nan 8.360 nan 0.000 0.458 415 E N 0.527 120.742 120.200 0.025 0.000 2.031 415 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 415 E C 2.088 178.609 176.600 -0.132 0.000 0.994 415 E CA 1.179 57.577 56.400 -0.002 0.000 0.800 415 E CB -0.062 29.686 29.700 0.080 0.000 0.752 415 E HN 0.164 nan 8.360 nan 0.000 0.447 416 V N 0.472 120.224 119.914 -0.270 0.000 2.490 416 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 416 V C 2.297 178.072 176.094 -0.532 0.000 1.061 416 V CA 1.279 63.175 62.300 -0.672 0.000 1.064 416 V CB 0.054 31.094 31.823 -1.305 0.000 0.670 416 V HN 0.224 nan 8.190 nan 0.000 0.461 417 V N 0.554 120.298 119.914 -0.283 0.000 2.295 417 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 417 V C 2.658 178.637 176.094 -0.192 0.000 1.049 417 V CA 2.253 64.426 62.300 -0.212 0.000 1.024 417 V CB -1.327 30.427 31.823 -0.114 0.000 0.648 417 V HN 0.626 nan 8.190 nan 0.000 0.447 418 G N -0.441 108.274 108.800 -0.142 0.000 2.418 418 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 418 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 418 G C 1.741 176.577 174.900 -0.107 0.000 1.158 418 G CA 0.694 45.736 45.100 -0.098 0.000 0.771 418 G HN 0.448 nan 8.290 nan 0.000 0.545 419 R N 0.406 120.806 120.500 -0.166 0.000 2.090 419 R HA 0.125 4.465 4.340 -0.001 0.000 0.228 419 R C 2.996 179.215 176.300 -0.136 0.000 1.110 419 R CA 1.004 57.028 56.100 -0.127 0.000 0.973 419 R CB -0.300 29.911 30.300 -0.148 0.000 0.869 419 R HN 0.344 nan 8.270 nan 0.000 0.440 420 A N 1.479 124.094 122.820 -0.342 0.000 1.930 420 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 420 A C 1.641 179.186 177.584 -0.065 0.000 1.175 420 A CA 1.292 53.204 52.037 -0.208 0.000 0.627 420 A CB -0.269 18.538 19.000 -0.322 0.000 0.815 420 A HN 0.202 nan 8.150 nan 0.000 0.443 421 N N 0.115 118.758 118.700 -0.095 0.000 2.463 421 N HA -0.057 4.683 4.740 -0.001 0.000 0.181 421 N C 0.385 175.883 175.510 -0.019 0.000 1.078 421 N CA 0.236 53.251 53.050 -0.057 0.000 0.902 421 N CB -0.571 37.869 38.487 -0.078 0.000 0.970 421 N HN 0.624 nan 8.380 nan 0.000 0.451 422 N N 0.971 119.665 118.700 -0.009 0.000 2.895 422 N HA 0.039 4.779 4.740 -0.001 0.000 0.277 422 N C -1.076 174.456 175.510 0.035 0.000 1.185 422 N CA 0.015 53.071 53.050 0.010 0.000 1.106 422 N CB 0.109 38.605 38.487 0.014 0.000 1.422 422 N HN -0.062 nan 8.380 nan 0.000 0.521 423 S N 0.401 116.118 115.700 0.029 0.000 2.558 423 S HA 0.096 4.566 4.470 -0.001 0.000 0.277 423 S C 0.794 175.393 174.600 -0.003 0.000 1.143 423 S CA -0.610 57.614 58.200 0.039 0.000 0.865 423 S CB 0.982 64.249 63.200 0.112 0.000 1.102 423 S HN 0.422 nan 8.310 nan 0.000 0.454 424 T N 0.697 115.197 114.554 -0.089 0.000 3.113 424 T HA 0.255 4.605 4.350 -0.001 0.000 0.256 424 T C 0.521 175.121 174.700 -0.166 0.000 1.131 424 T CA 0.499 62.502 62.100 -0.162 0.000 1.074 424 T CB -0.539 68.173 68.868 -0.261 0.000 0.944 424 T HN 0.545 nan 8.240 nan 0.000 0.516 425 Y N 0.432 120.747 120.300 0.024 0.000 2.432 425 Y HA 0.574 5.123 4.550 -0.001 0.000 0.322 425 Y C 1.268 177.182 175.900 0.024 0.000 1.246 425 Y CA -0.818 57.299 58.100 0.029 0.000 1.268 425 Y CB 1.756 40.237 38.460 0.036 0.000 1.276 425 Y HN 0.127 nan 8.280 nan 0.000 0.499 426 G N 1.242 110.174 108.800 0.220 0.000 5.312 426 G HA2 0.068 4.027 3.960 -0.001 0.000 0.204 426 G HA3 0.068 4.027 3.960 -0.001 0.000 0.204 426 G C -0.246 174.657 174.900 0.005 0.000 1.097 426 G CA -0.293 44.852 45.100 0.076 0.000 0.621 426 G HN 0.533 nan 8.290 nan 0.000 0.290 427 L N 0.634 121.865 121.223 0.014 0.000 2.049 427 L HA 0.740 5.080 4.340 -0.001 0.000 0.203 427 L C 1.212 177.983 176.870 -0.166 0.000 1.074 427 L CA 2.411 57.208 54.840 -0.073 0.000 0.749 427 L CB -0.090 41.979 42.059 0.017 0.000 0.907 427 L HN 0.520 nan 8.230 nan 0.000 0.439 428 A N -2.256 120.524 122.820 -0.068 0.000 2.568 428 A HA 0.900 5.220 4.320 -0.001 0.000 0.291 428 A C -1.492 176.071 177.584 -0.036 0.000 1.159 428 A CA -0.090 51.857 52.037 -0.149 0.000 0.679 428 A CB 0.920 19.880 19.000 -0.067 0.000 1.285 428 A HN 0.532 nan 8.150 nan 0.000 0.428 429 A N -1.321 121.462 122.820 -0.062 0.000 2.597 429 A HA 0.945 5.264 4.320 -0.001 0.000 0.292 429 A C -0.690 176.998 177.584 0.174 0.000 1.057 429 A CA 0.153 52.251 52.037 0.101 0.000 0.674 429 A CB 0.535 19.528 19.000 -0.013 0.000 1.278 429 A HN 2.640 nan 8.150 nan 0.000 0.416 430 A N -0.089 122.942 122.820 0.352 0.000 2.515 430 A HA 0.853 5.172 4.320 -0.001 0.000 0.296 430 A C -1.355 176.436 177.584 0.346 0.000 1.094 430 A CA -0.567 51.723 52.037 0.423 0.000 0.718 430 A CB 1.707 21.195 19.000 0.813 0.000 1.307 430 A HN 1.799 nan 8.150 nan 0.000 0.408 431 V N 0.913 120.974 119.914 0.245 0.000 2.623 431 V HA 0.514 4.634 4.120 -0.001 0.000 0.304 431 V C -1.629 174.524 176.094 0.098 0.000 1.054 431 V CA -0.227 62.199 62.300 0.209 0.000 0.882 431 V CB 1.374 33.254 31.823 0.096 0.000 1.002 431 V HN 0.705 nan 8.190 nan 0.000 0.424 432 F N 2.775 122.835 119.950 0.184 0.000 2.403 432 F HA 0.779 5.305 4.527 -0.001 0.000 0.355 432 F C 0.360 176.268 175.800 0.179 0.000 1.119 432 F CA -0.195 57.927 58.000 0.202 0.000 1.007 432 F CB 2.026 41.156 39.000 0.216 0.000 1.194 432 F HN 0.531 nan 8.300 nan 0.000 0.443 433 T N 1.962 116.649 114.554 0.222 0.000 2.830 433 T HA 0.289 4.639 4.350 -0.001 0.000 0.322 433 T C 0.157 174.933 174.700 0.127 0.000 1.501 433 T CA -0.659 61.549 62.100 0.180 0.000 1.036 433 T CB 1.513 70.470 68.868 0.148 0.000 1.379 433 T HN 0.629 nan 8.240 nan 0.000 0.493 434 K N 0.580 121.046 120.400 0.110 0.000 2.352 434 K HA 0.179 4.498 4.320 -0.001 0.000 0.194 434 K C -0.130 176.504 176.600 0.056 0.000 1.038 434 K CA -0.056 56.277 56.287 0.077 0.000 1.023 434 K CB 0.240 32.783 32.500 0.072 0.000 0.840 434 K HN 0.515 nan 8.250 nan 0.000 0.519 435 D N 1.007 121.444 120.400 0.062 0.000 2.348 435 D HA 0.003 4.643 4.640 -0.001 0.000 0.253 435 D C 0.877 177.204 176.300 0.044 0.000 1.161 435 D CA -0.248 53.780 54.000 0.048 0.000 0.876 435 D CB 1.036 41.864 40.800 0.047 0.000 1.160 435 D HN -0.151 nan 8.370 nan 0.000 0.459 436 L N 4.135 125.378 121.223 0.034 0.000 1.994 436 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 436 L C 1.299 178.194 176.870 0.040 0.000 1.071 436 L CA 1.902 56.761 54.840 0.032 0.000 0.745 436 L CB -0.472 41.601 42.059 0.024 0.000 0.892 436 L HN 0.502 nan 8.230 nan 0.000 0.431 437 D N -0.134 120.288 120.400 0.037 0.000 2.104 437 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 437 D C 2.177 178.521 176.300 0.073 0.000 0.994 437 D CA 1.501 55.527 54.000 0.044 0.000 0.830 437 D CB -0.092 40.717 40.800 0.016 0.000 0.959 437 D HN 0.415 nan 8.370 nan 0.000 0.452 438 K N 0.649 121.085 120.400 0.060 0.000 2.057 438 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 438 K C 2.173 178.853 176.600 0.132 0.000 1.049 438 K CA 1.192 57.534 56.287 0.093 0.000 0.931 438 K CB -0.125 32.422 32.500 0.078 0.000 0.714 438 K HN 0.029 nan 8.250 nan 0.000 0.440 439 A N 1.911 124.784 122.820 0.089 0.000 1.865 439 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 439 A C 1.799 179.419 177.584 0.060 0.000 1.191 439 A CA 2.039 54.116 52.037 0.066 0.000 0.623 439 A CB -0.851 18.174 19.000 0.042 0.000 0.826 439 A HN 0.379 nan 8.150 nan 0.000 0.444 440 N N -2.136 116.604 118.700 0.067 0.000 2.142 440 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 440 N C 1.750 177.306 175.510 0.076 0.000 1.023 440 N CA 1.460 54.542 53.050 0.054 0.000 0.852 440 N CB -0.319 38.200 38.487 0.054 0.000 0.998 440 N HN 0.632 nan 8.380 nan 0.000 0.424 441 Y N 1.729 122.022 120.300 -0.012 0.000 2.097 441 Y HA -0.163 4.386 4.550 -0.001 0.000 0.282 441 Y C 1.897 177.779 175.900 -0.031 0.000 1.152 441 Y CA 1.449 59.539 58.100 -0.017 0.000 1.136 441 Y CB -0.331 38.123 38.460 -0.009 0.000 0.975 441 Y HN -0.007 nan 8.280 nan 0.000 0.498 442 L N -0.279 120.981 121.223 0.062 0.000 2.056 442 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 442 L C 2.779 179.578 176.870 -0.118 0.000 1.078 442 L CA 1.515 56.318 54.840 -0.061 0.000 0.749 442 L CB -0.879 41.206 42.059 0.044 0.000 0.901 442 L HN 0.368 nan 8.230 nan 0.000 0.433 443 S N -0.766 114.889 115.700 -0.074 0.000 2.400 443 S HA -0.310 4.160 4.470 -0.001 0.000 0.232 443 S C 1.913 176.432 174.600 -0.134 0.000 1.025 443 S CA 1.538 59.677 58.200 -0.101 0.000 0.993 443 S CB -0.409 62.748 63.200 -0.071 0.000 0.808 443 S HN 0.534 nan 8.310 nan 0.000 0.478 444 Q N 1.208 120.926 119.800 -0.136 0.000 2.062 444 Q HA 0.105 4.445 4.340 -0.001 0.000 0.196 444 Q C 2.305 178.191 176.000 -0.191 0.000 0.967 444 Q CA 1.062 56.779 55.803 -0.143 0.000 0.832 444 Q CB -0.535 28.130 28.738 -0.123 0.000 0.899 444 Q HN 0.675 nan 8.270 nan 0.000 0.442 445 A N 0.951 123.600 122.820 -0.285 0.000 1.969 445 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 445 A C 1.011 178.457 177.584 -0.230 0.000 1.169 445 A CA 0.358 52.210 52.037 -0.308 0.000 0.635 445 A CB -0.541 18.156 19.000 -0.506 0.000 0.810 445 A HN 0.398 nan 8.150 nan 0.000 0.445 446 L N 1.064 122.153 121.223 -0.224 0.000 2.462 446 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 446 L C 0.065 176.766 176.870 -0.282 0.000 1.166 446 L CA -0.097 54.612 54.840 -0.219 0.000 0.880 446 L CB 0.380 42.320 42.059 -0.198 0.000 1.142 446 L HN 0.435 nan 8.230 nan 0.000 0.473 447 Q N 4.125 123.765 119.800 -0.267 0.000 2.835 447 Q HA 0.517 4.857 4.340 -0.001 0.000 0.235 447 Q C -0.352 175.273 176.000 -0.626 0.000 1.313 447 Q CA -0.267 55.313 55.803 -0.370 0.000 1.053 447 Q CB 0.693 29.375 28.738 -0.094 0.000 1.443 447 Q HN 0.684 nan 8.270 nan 0.000 0.576 448 A N -0.117 122.113 122.820 -0.983 0.000 2.549 448 A HA 0.654 4.974 4.320 -0.001 0.000 0.297 448 A C 0.850 177.892 177.584 -0.903 0.000 1.061 448 A CA -0.427 51.134 52.037 -0.792 0.000 0.690 448 A CB 1.232 19.988 19.000 -0.406 0.000 1.287 448 A HN 0.526 nan 8.150 nan 0.000 0.402 449 G N 0.233 108.736 108.800 -0.494 0.000 2.450 449 G HA2 0.237 4.197 3.960 -0.001 0.000 0.220 449 G HA3 0.237 4.197 3.960 -0.001 0.000 0.220 449 G C 0.530 175.213 174.900 -0.363 0.000 1.130 449 G CA 1.747 46.698 45.100 -0.248 0.000 0.760 449 G HN 0.869 nan 8.290 nan 0.000 0.557 450 T N -0.302 113.960 114.554 -0.487 0.000 2.928 450 T HA 0.501 4.851 4.350 -0.001 0.000 0.296 450 T C -1.102 173.155 174.700 -0.738 0.000 1.000 450 T CA -0.425 61.293 62.100 -0.637 0.000 0.989 450 T CB 2.694 71.070 68.868 -0.821 0.000 1.005 450 T HN -0.093 nan 8.240 nan 0.000 0.442 451 V N 3.968 123.515 119.914 -0.613 0.000 2.378 451 V HA 0.426 4.545 4.120 -0.001 0.000 0.288 451 V C -0.678 175.189 176.094 -0.378 0.000 1.016 451 V CA -0.989 61.056 62.300 -0.424 0.000 0.840 451 V CB 1.160 32.831 31.823 -0.255 0.000 0.994 451 V HN 0.766 nan 8.190 nan 0.000 0.431 452 W N 3.728 124.932 121.300 -0.159 0.000 2.365 452 W HA 0.607 5.267 4.660 -0.001 0.000 0.316 452 W C -0.538 175.893 176.519 -0.146 0.000 1.164 452 W CA -0.686 56.560 57.345 -0.166 0.000 1.204 452 W CB 1.872 31.193 29.460 -0.233 0.000 1.213 452 W HN 0.259 nan 8.180 nan 0.000 0.539 453 V N 5.003 124.953 119.914 0.061 0.000 2.378 453 V HA 0.126 4.246 4.120 -0.001 0.000 0.288 453 V C 0.181 176.157 176.094 -0.195 0.000 1.016 453 V CA -0.874 61.378 62.300 -0.080 0.000 0.840 453 V CB 1.003 32.805 31.823 -0.035 0.000 0.994 453 V HN 0.668 nan 8.190 nan 0.000 0.431 454 N N 2.109 120.451 118.700 -0.596 0.000 2.747 454 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 454 N C -0.310 175.084 175.510 -0.193 0.000 1.107 454 N CA 1.263 53.921 53.050 -0.653 0.000 0.707 454 N CB -1.115 37.325 38.487 -0.079 0.000 1.054 454 N HN 1.081 nan 8.380 nan 0.000 0.555 455 C N -4.124 114.992 119.300 -0.308 0.000 3.259 455 C HA 0.801 5.261 4.460 -0.001 0.000 0.344 455 C C -1.192 173.857 174.990 0.099 0.000 1.401 455 C CA -1.319 57.753 59.018 0.090 0.000 1.219 455 C CB 1.722 29.511 27.740 0.081 0.000 1.521 455 C HN 0.270 nan 8.230 nan 0.000 0.455 456 Y N -0.053 120.071 120.300 -0.294 0.000 2.592 456 Y HA 0.466 5.015 4.550 -0.001 0.000 0.334 456 Y C -0.398 174.893 175.900 -1.016 0.000 1.136 456 Y CA 0.406 58.099 58.100 -0.678 0.000 1.042 456 Y CB 1.370 39.742 38.460 -0.147 0.000 1.325 456 Y HN 1.035 nan 8.280 nan 0.000 0.457 457 D N 1.992 121.224 120.400 -1.947 0.000 2.708 457 D HA -0.138 4.502 4.640 -0.001 0.000 0.236 457 D C -1.010 174.759 176.300 -0.885 0.000 1.146 457 D CA 0.886 54.177 54.000 -1.182 0.000 0.662 457 D CB -0.969 39.725 40.800 -0.177 0.000 1.059 457 D HN 0.156 nan 8.370 nan 0.000 0.428 458 V N 1.622 120.851 119.914 -1.142 0.000 2.304 458 V HA 0.289 4.409 4.120 -0.001 0.000 0.262 458 V C 0.448 176.442 176.094 -0.167 0.000 1.061 458 V CA -0.312 61.759 62.300 -0.383 0.000 0.872 458 V CB -0.088 31.613 31.823 -0.203 0.000 1.077 458 V HN 0.011 nan 8.190 nan 0.000 0.480 459 F N 2.370 122.373 119.950 0.087 0.000 2.422 459 F HA 0.799 5.325 4.527 -0.001 0.000 0.333 459 F C 0.858 176.674 175.800 0.027 0.000 1.095 459 F CA -0.482 57.569 58.000 0.085 0.000 1.038 459 F CB 2.013 41.046 39.000 0.054 0.000 1.156 459 F HN 0.463 nan 8.300 nan 0.000 0.483 460 G N 0.224 109.123 108.800 0.166 0.000 2.701 460 G HA2 0.505 4.465 3.960 -0.001 0.000 0.300 460 G HA3 0.505 4.465 3.960 -0.001 0.000 0.300 460 G C 0.062 174.882 174.900 -0.133 0.000 1.410 460 G CA -0.409 44.700 45.100 0.016 0.000 1.014 460 G HN 0.874 nan 8.290 nan 0.000 0.509 461 A N 1.216 123.881 122.820 -0.258 0.000 2.076 461 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 461 A C 2.085 179.041 177.584 -1.047 0.000 1.160 461 A CA 1.815 53.512 52.037 -0.565 0.000 0.653 461 A CB -0.091 18.586 19.000 -0.538 0.000 0.801 461 A HN 0.586 nan 8.150 nan 0.000 0.455 462 Q N -0.171 119.193 119.800 -0.726 0.000 2.269 462 Q HA 0.149 4.489 4.340 -0.001 0.000 0.201 462 Q C 0.431 176.369 176.000 -0.103 0.000 0.946 462 Q CA 0.706 56.243 55.803 -0.443 0.000 0.877 462 Q CB 0.111 28.774 28.738 -0.125 0.000 0.963 462 Q HN 0.448 nan 8.270 nan 0.000 0.472 463 S N 2.383 118.032 115.700 -0.085 0.000 2.442 463 S HA 0.366 4.836 4.470 -0.001 0.000 0.297 463 S C -2.458 172.148 174.600 0.011 0.000 1.131 463 S CA -1.382 56.823 58.200 0.009 0.000 1.092 463 S CB 1.077 64.286 63.200 0.016 0.000 0.998 463 S HN 0.065 nan 8.310 nan 0.000 0.478 464 P HA 0.231 nan 4.420 nan 0.000 0.271 464 P C -0.992 176.324 177.300 0.028 0.000 1.218 464 P CA -0.216 62.880 63.100 -0.006 0.000 0.780 464 P CB 0.372 31.964 31.700 -0.180 0.000 0.901 465 F N 1.527 121.398 119.950 -0.132 0.000 2.561 465 F HA 0.694 5.221 4.527 -0.001 0.000 0.313 465 F C -0.320 175.459 175.800 -0.034 0.000 1.126 465 F CA 0.158 58.118 58.000 -0.067 0.000 0.918 465 F CB 2.155 41.156 39.000 0.001 0.000 1.199 465 F HN 0.639 nan 8.300 nan 0.000 0.444 466 G N 2.208 110.591 108.800 -0.694 0.000 2.368 466 G HA2 0.484 4.444 3.960 -0.001 0.000 0.293 466 G HA3 0.484 4.444 3.960 -0.001 0.000 0.293 466 G C -1.582 173.084 174.900 -0.389 0.000 1.467 466 G CA -0.221 44.620 45.100 -0.431 0.000 0.804 466 G HN 1.004 nan 8.290 nan 0.000 0.535 467 G N -1.415 107.276 108.800 -0.183 0.000 2.471 467 G HA2 0.615 4.574 3.960 -0.001 0.000 0.332 467 G HA3 0.615 4.574 3.960 -0.001 0.000 0.332 467 G C -1.320 173.636 174.900 0.093 0.000 1.176 467 G CA -0.523 44.547 45.100 -0.051 0.000 0.949 467 G HN 0.440 nan 8.290 nan 0.000 0.488 468 Y N 0.243 120.483 120.300 -0.101 0.000 2.519 468 Y HA 0.418 4.967 4.550 -0.001 0.000 0.324 468 Y C 1.488 177.366 175.900 -0.037 0.000 1.214 468 Y CA -0.600 57.454 58.100 -0.077 0.000 1.260 468 Y CB 1.403 39.816 38.460 -0.079 0.000 1.311 468 Y HN 0.852 nan 8.280 nan 0.000 0.505 469 K N -0.382 120.072 120.400 0.090 0.000 1.824 469 K HA -0.324 3.995 4.320 -0.001 0.000 0.120 469 K C 0.646 177.260 176.600 0.023 0.000 1.268 469 K CA 2.088 58.399 56.287 0.039 0.000 0.420 469 K CB -1.052 31.482 32.500 0.057 0.000 0.586 469 K HN 0.647 nan 8.250 nan 0.000 0.907 470 M N 0.978 120.589 119.600 0.018 0.000 2.530 470 M HA 0.051 4.530 4.480 -0.001 0.000 0.231 470 M C 0.710 177.086 176.300 0.126 0.000 1.180 470 M CA 0.518 55.827 55.300 0.015 0.000 0.985 470 M CB 0.300 32.848 32.600 -0.087 0.000 1.623 470 M HN 0.278 nan 8.290 nan 0.000 0.475 471 S N 0.577 116.379 115.700 0.170 0.000 2.593 471 S HA 0.371 4.840 4.470 -0.001 0.000 0.217 471 S C 0.882 175.547 174.600 0.109 0.000 0.966 471 S CA 0.368 58.690 58.200 0.204 0.000 0.914 471 S CB 0.229 63.533 63.200 0.173 0.000 0.776 471 S HN 0.776 nan 8.310 nan 0.000 0.523 472 G N 0.903 109.750 108.800 0.078 0.000 2.347 472 G HA2 0.241 4.200 3.960 -0.001 0.000 0.341 472 G HA3 0.241 4.200 3.960 -0.001 0.000 0.341 472 G C -1.061 173.842 174.900 0.004 0.000 1.287 472 G CA -0.440 44.691 45.100 0.052 0.000 0.984 472 G HN 0.724 nan 8.290 nan 0.000 0.526 473 S N -1.089 114.608 115.700 -0.006 0.000 2.541 473 S HA 1.011 5.481 4.470 -0.001 0.000 0.271 473 S C 0.444 175.018 174.600 -0.044 0.000 1.133 473 S CA 0.572 58.747 58.200 -0.042 0.000 0.876 473 S CB 1.593 64.769 63.200 -0.041 0.000 1.105 473 S HN 3.062 nan 8.310 nan 0.000 0.470 474 G N 1.763 110.522 108.800 -0.068 0.000 2.796 474 G HA2 0.117 4.076 3.960 -0.001 0.000 0.571 474 G HA3 0.117 4.076 3.960 -0.001 0.000 0.571 474 G C -1.370 173.493 174.900 -0.061 0.000 1.370 474 G CA -0.901 44.162 45.100 -0.062 0.000 0.856 474 G HN 0.857 nan 8.290 nan 0.000 0.538 475 R N 0.168 120.644 120.500 -0.040 0.000 2.771 475 R HA 0.606 4.946 4.340 -0.001 0.000 0.274 475 R C -0.292 176.021 176.300 0.022 0.000 0.987 475 R CA -0.725 55.354 56.100 -0.035 0.000 0.908 475 R CB 1.825 32.074 30.300 -0.086 0.000 1.213 475 R HN 0.779 nan 8.270 nan 0.000 0.468 476 E N 1.739 121.958 120.200 0.032 0.000 2.281 476 E HA 0.610 4.960 4.350 -0.001 0.000 0.262 476 E C -0.283 176.298 176.600 -0.031 0.000 0.933 476 E CA -0.958 55.458 56.400 0.028 0.000 0.809 476 E CB 1.865 31.587 29.700 0.037 0.000 1.242 476 E HN 0.320 nan 8.360 nan 0.000 0.418 477 L N -0.194 121.035 121.223 0.010 0.000 0.585 477 L HA -0.270 4.069 4.340 -0.001 0.000 0.356 477 L C 0.641 177.605 176.870 0.156 0.000 0.963 477 L CA 0.773 55.623 54.840 0.017 0.000 1.223 477 L CB -1.380 40.499 42.059 -0.299 0.000 0.011 477 L HN 1.030 nan 8.230 nan 0.000 0.091 478 G N 0.350 109.188 108.800 0.064 0.000 2.692 478 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.248 478 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.248 478 G C 0.443 175.519 174.900 0.293 0.000 1.340 478 G CA 1.006 46.255 45.100 0.249 0.000 0.896 478 G HN 1.189 nan 8.290 nan 0.000 0.570 479 E N -1.035 119.263 120.200 0.164 0.000 2.106 479 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 479 E C 2.189 178.567 176.600 -0.370 0.000 0.984 479 E CA 1.748 57.909 56.400 -0.398 0.000 0.806 479 E CB -0.175 29.315 29.700 -0.351 0.000 0.750 479 E HN 0.640 nan 8.360 nan 0.000 0.458 480 Y N 0.041 120.294 120.300 -0.078 0.000 2.256 480 Y HA -0.104 4.446 4.550 -0.001 0.000 0.288 480 Y C 2.437 178.293 175.900 -0.074 0.000 1.155 480 Y CA 1.115 59.178 58.100 -0.060 0.000 1.203 480 Y CB -0.703 37.745 38.460 -0.020 0.000 0.980 480 Y HN 0.180 nan 8.280 nan 0.000 0.530 481 G N -0.262 108.626 108.800 0.147 0.000 2.535 481 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 481 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 481 G C 1.401 176.317 174.900 0.027 0.000 1.122 481 G CA 0.739 45.917 45.100 0.129 0.000 0.769 481 G HN 0.413 nan 8.290 nan 0.000 0.549 482 L N -0.781 120.336 121.223 -0.177 0.000 2.416 482 L HA 0.084 4.424 4.340 -0.001 0.000 0.216 482 L C 2.881 179.616 176.870 -0.224 0.000 1.098 482 L CA 0.154 54.781 54.840 -0.355 0.000 0.840 482 L CB -0.273 41.141 42.059 -1.075 0.000 0.981 482 L HN 0.210 nan 8.230 nan 0.000 0.462 483 Q N 0.752 120.469 119.800 -0.137 0.000 2.045 483 Q HA -0.231 4.109 4.340 -0.001 0.000 0.206 483 Q C 2.401 178.358 176.000 -0.072 0.000 0.991 483 Q CA 1.941 57.731 55.803 -0.022 0.000 0.851 483 Q CB -0.327 28.417 28.738 0.010 0.000 0.911 483 Q HN 0.558 nan 8.270 nan 0.000 0.418 484 A N -0.145 122.576 122.820 -0.164 0.000 2.121 484 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 484 A C 0.978 178.321 177.584 -0.402 0.000 1.154 484 A CA 0.880 52.733 52.037 -0.307 0.000 0.679 484 A CB -0.410 18.328 19.000 -0.437 0.000 0.795 484 A HN 0.433 nan 8.150 nan 0.000 0.458 485 Y N -0.256 120.010 120.300 -0.056 0.000 2.571 485 Y HA 0.212 4.761 4.550 -0.001 0.000 0.275 485 Y C 0.215 176.107 175.900 -0.014 0.000 1.179 485 Y CA -0.087 57.986 58.100 -0.046 0.000 1.242 485 Y CB 0.475 38.893 38.460 -0.069 0.000 1.126 485 Y HN 0.066 nan 8.280 nan 0.000 0.524 486 T N 0.149 114.747 114.554 0.074 0.000 2.861 486 T HA 0.309 4.659 4.350 -0.001 0.000 0.287 486 T C -1.087 173.608 174.700 -0.008 0.000 1.003 486 T CA -0.693 61.443 62.100 0.060 0.000 0.977 486 T CB 1.965 70.873 68.868 0.066 0.000 0.996 486 T HN -0.061 nan 8.240 nan 0.000 0.448 487 E N 2.270 122.480 120.200 0.016 0.000 2.129 487 E HA 0.496 4.846 4.350 -0.001 0.000 0.268 487 E C -0.983 175.615 176.600 -0.004 0.000 0.900 487 E CA -0.564 55.838 56.400 0.004 0.000 0.755 487 E CB 0.897 30.622 29.700 0.042 0.000 1.117 487 E HN 0.337 nan 8.360 nan 0.000 0.410 488 V N 5.455 125.346 119.914 -0.039 0.000 2.432 488 V HA 0.268 4.388 4.120 -0.001 0.000 0.271 488 V C 0.230 176.326 176.094 0.003 0.000 1.046 488 V CA -0.346 61.947 62.300 -0.012 0.000 0.945 488 V CB 0.951 32.750 31.823 -0.041 0.000 0.992 488 V HN 0.546 nan 8.190 nan 0.000 0.471 489 K N 3.321 123.733 120.400 0.020 0.000 2.323 489 K HA 0.503 4.823 4.320 -0.001 0.000 0.259 489 K C -0.594 175.953 176.600 -0.089 0.000 0.947 489 K CA -0.394 55.875 56.287 -0.029 0.000 0.819 489 K CB 1.513 34.002 32.500 -0.018 0.000 1.109 489 K HN 0.691 nan 8.250 nan 0.000 0.429 490 T N 2.975 117.448 114.554 -0.135 0.000 2.767 490 T HA 0.293 4.642 4.350 -0.001 0.000 0.288 490 T C -0.720 173.780 174.700 -0.333 0.000 0.963 490 T CA -0.522 61.445 62.100 -0.221 0.000 1.019 490 T CB 1.156 69.924 68.868 -0.167 0.000 0.923 490 T HN 0.289 nan 8.240 nan 0.000 0.468 491 V N 4.185 123.740 119.914 -0.598 0.000 2.378 491 V HA 0.422 4.542 4.120 -0.001 0.000 0.288 491 V C 0.096 175.813 176.094 -0.629 0.000 1.016 491 V CA -0.745 61.145 62.300 -0.683 0.000 0.840 491 V CB 1.666 32.822 31.823 -1.112 0.000 0.994 491 V HN 0.955 nan 8.190 nan 0.000 0.431 492 T N 4.729 119.075 114.554 -0.346 0.000 2.809 492 T HA 0.525 4.875 4.350 -0.001 0.000 0.296 492 T C -0.276 174.385 174.700 -0.064 0.000 1.015 492 T CA -0.337 61.627 62.100 -0.226 0.000 0.954 492 T CB 1.308 70.021 68.868 -0.258 0.000 0.950 492 T HN 0.330 nan 8.240 nan 0.000 0.450 493 V N 3.920 123.877 119.914 0.071 0.000 2.435 493 V HA 0.436 4.556 4.120 -0.001 0.000 0.290 493 V C 0.466 176.783 176.094 0.371 0.000 1.030 493 V CA -1.146 61.279 62.300 0.208 0.000 0.881 493 V CB 1.645 33.617 31.823 0.249 0.000 0.983 493 V HN 0.733 nan 8.190 nan 0.000 0.445 494 K N 3.978 124.580 120.400 0.338 0.000 2.368 494 K HA 0.492 4.812 4.320 -0.001 0.000 0.282 494 K C -0.521 176.131 176.600 0.086 0.000 1.035 494 K CA -0.266 56.157 56.287 0.226 0.000 0.973 494 K CB 1.082 33.685 32.500 0.172 0.000 0.957 494 K HN 0.678 nan 8.250 nan 0.000 0.474 495 V N 1.797 121.693 119.914 -0.029 0.000 2.960 495 V HA 0.421 4.540 4.120 -0.001 0.000 0.315 495 V C -2.172 173.877 176.094 -0.076 0.000 1.087 495 V CA -1.997 60.294 62.300 -0.015 0.000 0.982 495 V CB 1.342 33.175 31.823 0.017 0.000 1.039 495 V HN 0.680 nan 8.190 nan 0.000 0.437 496 P HA -0.096 nan 4.420 nan 0.000 0.214 496 P C 0.061 177.317 177.300 -0.074 0.000 1.163 496 P CA 1.417 64.484 63.100 -0.055 0.000 0.889 496 P CB 0.130 31.808 31.700 -0.037 0.000 0.790 497 Q N -1.174 118.585 119.800 -0.067 0.000 2.444 497 Q HA 0.143 4.483 4.340 -0.001 0.000 0.239 497 Q C -0.983 174.983 176.000 -0.057 0.000 0.853 497 Q CA -0.659 55.103 55.803 -0.068 0.000 0.856 497 Q CB 0.970 29.677 28.738 -0.051 0.000 1.413 497 Q HN -0.142 nan 8.270 nan 0.000 0.437 498 K N 3.644 124.008 120.400 -0.060 0.000 2.401 498 K HA 0.230 4.550 4.320 -0.001 0.000 0.278 498 K C -0.963 175.623 176.600 -0.023 0.000 1.018 498 K CA 0.319 56.587 56.287 -0.032 0.000 0.981 498 K CB 0.601 33.095 32.500 -0.009 0.000 0.933 498 K HN 0.658 nan 8.250 nan 0.000 0.477 499 N N 1.138 119.826 118.700 -0.021 0.000 2.357 499 N HA 0.113 4.852 4.740 -0.001 0.000 0.284 499 N C -0.824 174.679 175.510 -0.012 0.000 1.236 499 N CA -0.597 52.442 53.050 -0.018 0.000 0.774 499 N CB 1.945 40.416 38.487 -0.027 0.000 1.534 499 N HN 0.723 nan 8.380 nan 0.000 0.478 500 S N 0.000 115.696 115.700 -0.007 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 500 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 500 S CB 0.000 63.200 63.200 0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517