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 3inl_1_C 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 NQGQCSCAGS 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 KVKTVTVKVP 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 0.000 177.561 177.584 -0.039 0.000 1.274 7 A CA 0.000 52.041 52.037 0.006 0.000 0.836 7 A CB 0.000 19.020 19.000 0.033 0.000 0.831 8 V N 1.951 121.810 119.914 -0.091 0.000 2.487 8 V HA 0.506 4.628 4.120 0.002 0.000 0.298 8 V C -2.241 173.733 176.094 -0.199 0.000 1.028 8 V CA -1.518 60.622 62.300 -0.267 0.000 0.860 8 V CB 1.577 33.282 31.823 -0.197 0.000 0.991 8 V HN 0.480 nan 8.190 nan 0.000 0.427 9 P HA 0.314 nan 4.420 nan 0.000 0.269 9 P C -0.303 177.003 177.300 0.010 0.000 1.209 9 P CA -0.141 62.905 63.100 -0.091 0.000 0.776 9 P CB 0.503 32.178 31.700 -0.042 0.000 0.876 10 A N 4.232 127.052 122.820 0.001 0.000 2.488 10 A HA 0.347 4.668 4.320 0.002 0.000 0.249 10 A C -1.765 175.745 177.584 -0.124 0.000 1.083 10 A CA -0.828 51.184 52.037 -0.042 0.000 0.768 10 A CB -0.968 18.005 19.000 -0.046 0.000 1.017 10 A HN 0.455 nan 8.150 nan 0.000 0.496 11 P HA 0.103 nan 4.420 nan 0.000 0.279 11 P C -0.815 176.266 177.300 -0.364 0.000 1.239 11 P CA -0.567 62.158 63.100 -0.625 0.000 0.789 11 P CB 0.735 31.788 31.700 -1.078 0.000 0.933 12 N N 2.374 120.924 118.700 -0.249 0.000 2.402 12 N HA 0.005 4.746 4.740 0.002 0.000 0.252 12 N C 0.858 176.075 175.510 -0.489 0.000 1.118 12 N CA 0.147 53.049 53.050 -0.247 0.000 0.945 12 N CB 0.287 38.729 38.487 -0.075 0.000 1.147 12 N HN 0.257 nan 8.380 nan 0.000 0.495 13 Q N 1.961 121.337 119.800 -0.707 0.000 2.482 13 Q HA -0.001 4.340 4.340 0.002 0.000 0.209 13 Q C -0.219 175.372 176.000 -0.681 0.000 0.961 13 Q CA 0.751 55.790 55.803 -1.273 0.000 0.945 13 Q CB 0.283 28.411 28.738 -1.017 0.000 1.012 13 Q HN 0.669 nan 8.270 nan 0.000 0.515 14 Q N 1.206 120.786 119.800 -0.366 0.000 3.048 14 Q HA 0.234 4.575 4.340 0.002 0.000 0.337 14 Q C -2.479 173.446 176.000 -0.125 0.000 0.845 14 Q CA -1.512 54.172 55.803 -0.199 0.000 0.942 14 Q CB 1.394 30.038 28.738 -0.156 0.000 1.454 14 Q HN 0.127 nan 8.270 nan 0.000 0.392 15 P HA -0.080 nan 4.420 nan 0.000 0.266 15 P C -0.337 176.941 177.300 -0.037 0.000 1.195 15 P CA 0.212 63.298 63.100 -0.023 0.000 0.768 15 P CB 0.884 32.492 31.700 -0.153 0.000 0.838 16 E N 1.714 121.909 120.200 -0.008 0.000 2.354 16 E HA 0.227 4.578 4.350 0.002 0.000 0.269 16 E C -0.837 175.501 176.600 -0.437 0.000 1.036 16 E CA -0.712 55.514 56.400 -0.292 0.000 0.876 16 E CB 0.754 30.166 29.700 -0.480 0.000 1.009 16 E HN 0.130 nan 8.360 nan 0.000 0.416 17 V N 6.045 125.696 119.914 -0.438 0.000 2.407 17 V HA 0.119 4.240 4.120 0.002 0.000 0.278 17 V C 0.037 175.854 176.094 -0.460 0.000 1.037 17 V CA -0.002 62.114 62.300 -0.307 0.000 0.900 17 V CB 0.794 32.519 31.823 -0.163 0.000 0.983 17 V HN 0.718 nan 8.190 nan 0.000 0.459 18 F N 1.768 121.740 119.950 0.036 0.000 2.653 18 F HA 0.245 4.773 4.527 0.002 0.000 0.288 18 F C 0.970 176.669 175.800 -0.169 0.000 1.121 18 F CA -0.076 57.909 58.000 -0.025 0.000 1.384 18 F CB 0.321 39.354 39.000 0.055 0.000 1.115 18 F HN 0.369 nan 8.300 nan 0.000 0.599 19 C N 1.904 121.194 119.300 -0.016 0.000 2.322 19 C HA 0.436 4.898 4.460 0.002 0.000 0.324 19 C C 0.287 175.112 174.990 -0.274 0.000 1.249 19 C CA -0.823 57.950 59.018 -0.408 0.000 1.453 19 C CB 0.032 27.509 27.740 -0.437 0.000 2.145 19 C HN 0.529 nan 8.230 nan 0.000 0.466 20 N N 1.010 119.522 118.700 -0.313 0.000 2.390 20 N HA 0.131 4.872 4.740 0.002 0.000 0.259 20 N C -0.394 175.069 175.510 -0.078 0.000 1.395 20 N CA -0.311 52.644 53.050 -0.158 0.000 0.852 20 N CB 0.059 38.451 38.487 -0.159 0.000 1.371 20 N HN 0.771 nan 8.380 nan 0.000 0.491 21 Q N -0.282 119.533 119.800 0.024 0.000 3.105 21 Q HA 0.567 4.908 4.340 0.002 0.000 0.280 21 Q C -0.644 175.630 176.000 0.455 0.000 1.042 21 Q CA -1.065 54.882 55.803 0.239 0.000 0.857 21 Q CB 1.707 30.626 28.738 0.302 0.000 1.468 21 Q HN 0.130 nan 8.270 nan 0.000 0.494 22 I N 1.190 122.011 120.570 0.419 0.000 2.365 22 I HA 0.191 4.362 4.170 0.002 0.000 0.291 22 I C -0.858 175.456 176.117 0.329 0.000 1.004 22 I CA -0.170 61.327 61.300 0.329 0.000 1.311 22 I CB 0.543 38.661 38.000 0.195 0.000 1.401 22 I HN 0.364 nan 8.210 nan 0.000 0.491 23 F N 8.264 128.201 119.950 -0.022 0.000 2.308 23 F HA 0.586 5.114 4.527 0.002 0.000 0.370 23 F C -0.533 175.084 175.800 -0.306 0.000 1.100 23 F CA -0.383 57.407 58.000 -0.350 0.000 1.108 23 F CB 0.344 39.042 39.000 -0.502 0.000 1.293 23 F HN 0.188 nan 8.300 nan 0.000 0.478 24 I N 5.804 125.989 120.570 -0.642 0.000 2.512 24 I HA 0.212 4.383 4.170 0.002 0.000 0.287 24 I C -0.426 175.360 176.117 -0.553 0.000 1.069 24 I CA -0.942 60.008 61.300 -0.582 0.000 1.056 24 I CB 1.674 39.262 38.000 -0.687 0.000 1.229 24 I HN 0.506 nan 8.210 nan 0.000 0.429 25 N N 4.743 123.181 118.700 -0.436 0.000 2.758 25 N HA -0.205 4.536 4.740 0.002 0.000 0.248 25 N C 0.038 175.295 175.510 -0.422 0.000 1.076 25 N CA 0.783 53.642 53.050 -0.317 0.000 0.696 25 N CB -0.923 37.461 38.487 -0.173 0.000 0.979 25 N HN 0.803 nan 8.380 nan 0.000 0.550 26 N N -1.400 116.830 118.700 -0.783 0.000 2.708 26 N HA -0.196 4.545 4.740 0.002 0.000 0.251 26 N C -0.882 174.162 175.510 -0.775 0.000 1.123 26 N CA 1.505 54.049 53.050 -0.844 0.000 0.739 26 N CB -0.364 37.971 38.487 -0.254 0.000 1.113 26 N HN 0.578 nan 8.380 nan 0.000 0.561 27 E N -1.045 118.671 120.200 -0.807 0.000 2.277 27 E HA 0.357 4.708 4.350 0.002 0.000 0.266 27 E C -0.254 176.138 176.600 -0.347 0.000 0.901 27 E CA -0.493 55.662 56.400 -0.408 0.000 0.782 27 E CB 0.673 30.317 29.700 -0.093 0.000 1.228 27 E HN 0.134 nan 8.360 nan 0.000 0.424 28 W N 1.833 123.161 121.300 0.046 0.000 2.331 28 W HA 0.274 4.935 4.660 0.002 0.000 0.306 28 W C 0.652 177.219 176.519 0.079 0.000 1.162 28 W CA -0.298 57.127 57.345 0.133 0.000 1.232 28 W CB 0.749 30.276 29.460 0.112 0.000 1.235 28 W HN 0.212 nan 8.180 nan 0.000 0.479 29 H N 2.342 121.560 119.070 0.245 0.000 2.572 29 H HA 0.189 4.746 4.556 0.002 0.000 0.359 29 H C -0.491 174.923 175.328 0.143 0.000 1.134 29 H CA -0.985 55.144 56.048 0.136 0.000 1.187 29 H CB 1.948 31.748 29.762 0.062 0.000 1.597 29 H HN 0.252 nan 8.280 nan 0.000 0.524 30 D N 0.999 121.509 120.400 0.183 0.000 2.329 30 D HA 0.225 4.866 4.640 0.002 0.000 0.246 30 D C 0.272 176.658 176.300 0.144 0.000 1.111 30 D CA -0.349 53.732 54.000 0.135 0.000 0.941 30 D CB 1.355 42.203 40.800 0.081 0.000 1.169 30 D HN 0.583 nan 8.370 nan 0.000 0.441 31 A N 1.092 123.983 122.820 0.118 0.000 2.483 31 A HA 0.077 4.398 4.320 0.002 0.000 0.238 31 A C 1.584 179.226 177.584 0.097 0.000 1.070 31 A CA -0.428 51.676 52.037 0.111 0.000 0.770 31 A CB 0.353 19.418 19.000 0.108 0.000 1.008 31 A HN 0.437 nan 8.150 nan 0.000 0.497 32 V N 2.328 122.297 119.914 0.091 0.000 2.324 32 V HA -0.270 3.851 4.120 0.002 0.000 0.250 32 V C 2.711 178.845 176.094 0.067 0.000 1.060 32 V CA 2.873 65.219 62.300 0.077 0.000 1.042 32 V CB -0.815 31.050 31.823 0.069 0.000 0.650 32 V HN 1.129 nan 8.190 nan 0.000 0.450 33 S N -1.093 114.650 115.700 0.071 0.000 2.489 33 S HA -0.058 4.414 4.470 0.002 0.000 0.228 33 S C 1.315 175.954 174.600 0.065 0.000 0.995 33 S CA 0.678 58.917 58.200 0.066 0.000 0.934 33 S CB -0.164 63.081 63.200 0.074 0.000 0.771 33 S HN 0.557 nan 8.310 nan 0.000 0.522 34 R N -0.136 120.406 120.500 0.070 0.000 3.892 34 R HA -0.107 4.234 4.340 0.002 0.000 0.441 34 R C -0.665 175.675 176.300 0.066 0.000 1.052 34 R CA 1.168 57.305 56.100 0.062 0.000 1.190 34 R CB -1.912 28.417 30.300 0.048 0.000 1.808 34 R HN 0.490 nan 8.270 nan 0.000 0.538 35 K N 0.915 121.366 120.400 0.086 0.000 2.258 35 K HA 0.277 4.598 4.320 0.002 0.000 0.264 35 K C 0.687 177.356 176.600 0.114 0.000 1.007 35 K CA 0.765 57.116 56.287 0.106 0.000 0.941 35 K CB 0.828 33.409 32.500 0.135 0.000 0.966 35 K HN 0.206 nan 8.250 nan 0.000 0.480 36 T N -1.378 113.246 114.554 0.118 0.000 2.865 36 T HA 0.711 5.062 4.350 0.002 0.000 0.294 36 T C -0.915 173.898 174.700 0.190 0.000 1.119 36 T CA -1.039 61.105 62.100 0.074 0.000 1.007 36 T CB 0.811 69.659 68.868 -0.034 0.000 1.225 36 T HN 0.490 nan 8.240 nan 0.000 0.515 37 F N -1.578 118.396 119.950 0.040 0.000 2.613 37 F HA 0.893 5.421 4.527 0.002 0.000 0.314 37 F C -3.288 172.541 175.800 0.048 0.000 1.075 37 F CA -2.994 55.059 58.000 0.088 0.000 0.945 37 F CB 1.012 40.099 39.000 0.144 0.000 1.310 37 F HN 0.405 nan 8.300 nan 0.000 0.467 38 P HA 0.262 nan 4.420 nan 0.000 0.288 38 P C -0.852 176.548 177.300 0.167 0.000 1.267 38 P CA -0.269 62.882 63.100 0.085 0.000 0.815 38 P CB 1.807 33.568 31.700 0.102 0.000 0.989 39 T N 1.763 116.343 114.554 0.043 0.000 2.824 39 T HA 0.455 4.806 4.350 0.002 0.000 0.280 39 T C -0.613 174.111 174.700 0.040 0.000 0.995 39 T CA -0.556 61.594 62.100 0.084 0.000 1.009 39 T CB 0.371 69.266 68.868 0.045 0.000 0.955 39 T HN 0.032 nan 8.240 nan 0.000 0.452 40 V N 5.271 125.211 119.914 0.042 0.000 2.630 40 V HA 0.432 4.553 4.120 0.002 0.000 0.305 40 V C 0.447 176.552 176.094 0.018 0.000 1.046 40 V CA -1.059 61.260 62.300 0.032 0.000 0.934 40 V CB 1.779 33.634 31.823 0.054 0.000 1.003 40 V HN 0.956 nan 8.190 nan 0.000 0.451 41 N N 4.947 123.656 118.700 0.015 0.000 2.406 41 N HA 0.244 4.985 4.740 0.002 0.000 0.251 41 N C -1.772 173.744 175.510 0.010 0.000 1.069 41 N CA -1.408 51.647 53.050 0.009 0.000 0.947 41 N CB 1.437 39.931 38.487 0.011 0.000 1.111 41 N HN 0.391 nan 8.380 nan 0.000 0.497 42 P HA 0.022 nan 4.420 nan 0.000 0.241 42 P C 0.323 177.534 177.300 -0.149 0.000 1.191 42 P CA 0.581 63.711 63.100 0.049 0.000 0.771 42 P CB 0.412 32.106 31.700 -0.011 0.000 0.929 43 S N -0.721 114.910 115.700 -0.115 0.000 2.478 43 S HA -0.016 4.455 4.470 0.002 0.000 0.222 43 S C 1.701 176.313 174.600 0.019 0.000 1.008 43 S CA 1.549 59.722 58.200 -0.045 0.000 0.928 43 S CB -0.471 62.797 63.200 0.113 0.000 0.781 43 S HN 0.418 nan 8.310 nan 0.000 0.518 44 T N -3.025 111.493 114.554 -0.059 0.000 2.975 44 T HA 0.430 4.782 4.350 0.002 0.000 0.261 44 T C 1.485 176.098 174.700 -0.144 0.000 0.984 44 T CA 0.844 62.902 62.100 -0.069 0.000 0.911 44 T CB 0.335 69.187 68.868 -0.026 0.000 1.127 44 T HN 0.437 nan 8.240 nan 0.000 0.514 45 G N 1.611 110.302 108.800 -0.181 0.000 2.189 45 G HA2 -0.219 3.742 3.960 0.002 0.000 0.267 45 G HA3 -0.219 3.742 3.960 0.002 0.000 0.267 45 G C -0.157 174.722 174.900 -0.036 0.000 0.975 45 G CA 0.333 45.342 45.100 -0.152 0.000 0.644 45 G HN 0.626 nan 8.290 nan 0.000 0.537 46 E N -0.083 120.098 120.200 -0.032 0.000 2.277 46 E HA 0.479 4.830 4.350 0.002 0.000 0.274 46 E C 0.579 177.177 176.600 -0.002 0.000 1.022 46 E CA -0.746 55.644 56.400 -0.017 0.000 0.853 46 E CB 1.957 31.642 29.700 -0.025 0.000 1.086 46 E HN 0.096 nan 8.360 nan 0.000 0.397 47 V N 4.257 124.171 119.914 -0.001 0.000 2.529 47 V HA -0.032 4.089 4.120 0.002 0.000 0.292 47 V C 1.699 177.783 176.094 -0.017 0.000 1.028 47 V CA 0.447 62.746 62.300 -0.000 0.000 1.074 47 V CB 0.087 31.911 31.823 0.002 0.000 0.958 47 V HN 0.617 nan 8.190 nan 0.000 0.481 48 I N 4.230 124.788 120.570 -0.020 0.000 2.235 48 I HA 0.025 4.197 4.170 0.002 0.000 0.241 48 I C 0.994 177.077 176.117 -0.057 0.000 1.085 48 I CA 1.288 62.566 61.300 -0.038 0.000 1.378 48 I CB 0.117 38.095 38.000 -0.036 0.000 1.076 48 I HN 0.860 nan 8.210 nan 0.000 0.415 49 C N -1.894 117.366 119.300 -0.065 0.000 3.231 49 C HA 0.398 4.859 4.460 0.002 0.000 0.343 49 C C -1.292 173.625 174.990 -0.122 0.000 1.349 49 C CA -1.205 57.759 59.018 -0.090 0.000 1.209 49 C CB 1.229 28.904 27.740 -0.108 0.000 1.475 49 C HN 0.162 nan 8.230 nan 0.000 0.460 50 Q N 0.804 120.520 119.800 -0.139 0.000 2.259 50 Q HA 0.717 5.058 4.340 0.002 0.000 0.246 50 Q C -0.532 175.282 176.000 -0.311 0.000 0.920 50 Q CA -0.170 55.511 55.803 -0.202 0.000 0.895 50 Q CB 1.856 30.518 28.738 -0.126 0.000 1.220 50 Q HN 0.741 nan 8.270 nan 0.000 0.439 51 V N 0.657 120.223 119.914 -0.579 0.000 2.789 51 V HA 0.483 4.604 4.120 0.002 0.000 0.311 51 V C -0.394 175.377 176.094 -0.538 0.000 1.073 51 V CA -1.278 60.650 62.300 -0.619 0.000 0.921 51 V CB 1.923 33.243 31.823 -0.838 0.000 1.009 51 V HN 0.898 nan 8.190 nan 0.000 0.426 52 A N 2.542 125.246 122.820 -0.192 0.000 2.561 52 A HA 0.118 4.439 4.320 0.002 0.000 0.251 52 A C 0.498 178.145 177.584 0.104 0.000 1.062 52 A CA 0.363 52.393 52.037 -0.012 0.000 0.761 52 A CB -0.161 18.885 19.000 0.077 0.000 0.986 52 A HN 0.882 nan 8.150 nan 0.000 0.510 53 E N 3.357 123.667 120.200 0.183 0.000 1.932 53 E HA 0.293 4.644 4.350 0.002 0.000 0.259 53 E C 0.691 177.377 176.600 0.143 0.000 1.099 53 E CA -0.239 56.316 56.400 0.259 0.000 0.970 53 E CB -0.002 29.884 29.700 0.310 0.000 1.143 53 E HN 0.801 nan 8.360 nan 0.000 0.441 54 G N 3.333 112.204 108.800 0.118 0.000 2.380 54 G HA2 -0.023 3.938 3.960 0.002 0.000 0.242 54 G HA3 -0.023 3.938 3.960 0.002 0.000 0.242 54 G C -0.184 174.763 174.900 0.079 0.000 1.298 54 G CA -0.233 44.922 45.100 0.093 0.000 0.878 54 G HN 0.538 nan 8.290 nan 0.000 0.542 55 D N 0.183 120.634 120.400 0.085 0.000 2.784 55 D HA 0.211 4.852 4.640 0.002 0.000 0.256 55 D C 1.409 177.754 176.300 0.075 0.000 1.129 55 D CA -0.811 53.241 54.000 0.087 0.000 1.102 55 D CB 1.398 42.255 40.800 0.095 0.000 1.330 55 D HN 0.259 nan 8.370 nan 0.000 0.626 56 K N 0.220 120.662 120.400 0.071 0.000 2.063 56 K HA -0.163 4.158 4.320 0.002 0.000 0.208 56 K C 1.566 178.208 176.600 0.070 0.000 1.048 56 K CA 1.517 57.844 56.287 0.068 0.000 0.928 56 K CB 0.026 32.556 32.500 0.051 0.000 0.713 56 K HN 0.326 nan 8.250 nan 0.000 0.442 57 E N 0.201 120.437 120.200 0.061 0.000 2.153 57 E HA -0.166 4.185 4.350 0.002 0.000 0.194 57 E C 1.572 178.206 176.600 0.057 0.000 0.988 57 E CA 1.190 57.625 56.400 0.058 0.000 0.811 57 E CB 0.080 29.812 29.700 0.053 0.000 0.746 57 E HN 0.431 nan 8.360 nan 0.000 0.466 58 D N 0.211 120.645 120.400 0.057 0.000 2.137 58 D HA -0.091 4.550 4.640 0.002 0.000 0.202 58 D C 2.163 178.477 176.300 0.023 0.000 0.970 58 D CA 0.679 54.703 54.000 0.041 0.000 0.837 58 D CB -0.027 40.807 40.800 0.055 0.000 0.981 58 D HN 0.031 nan 8.370 nan 0.000 0.475 59 V N 2.284 122.225 119.914 0.044 0.000 2.324 59 V HA -0.248 3.874 4.120 0.002 0.000 0.250 59 V C 2.009 178.126 176.094 0.039 0.000 1.060 59 V CA 1.814 64.137 62.300 0.039 0.000 1.042 59 V CB -0.463 31.406 31.823 0.078 0.000 0.650 59 V HN 0.059 nan 8.190 nan 0.000 0.450 60 D N -0.135 120.327 120.400 0.103 0.000 2.149 60 D HA -0.158 4.483 4.640 0.002 0.000 0.198 60 D C 2.268 178.603 176.300 0.059 0.000 0.990 60 D CA 1.252 55.344 54.000 0.154 0.000 0.839 60 D CB -0.177 40.705 40.800 0.136 0.000 0.948 60 D HN 0.491 nan 8.370 nan 0.000 0.460 61 K N 0.541 120.950 120.400 0.015 0.000 2.025 61 K HA -0.004 4.317 4.320 0.002 0.000 0.207 61 K C 2.193 178.747 176.600 -0.076 0.000 1.049 61 K CA 1.029 57.300 56.287 -0.028 0.000 0.933 61 K CB -0.083 32.388 32.500 -0.048 0.000 0.714 61 K HN 0.015 nan 8.250 nan 0.000 0.438 62 A N 1.400 124.164 122.820 -0.093 0.000 1.902 62 A HA -0.115 4.206 4.320 0.002 0.000 0.217 62 A C 2.450 179.964 177.584 -0.116 0.000 1.181 62 A CA 1.371 53.337 52.037 -0.118 0.000 0.623 62 A CB -0.722 18.220 19.000 -0.097 0.000 0.818 62 A HN 0.061 nan 8.150 nan 0.000 0.443 63 V N 0.278 120.107 119.914 -0.142 0.000 2.343 63 V HA -0.290 3.831 4.120 0.002 0.000 0.247 63 V C 2.456 178.477 176.094 -0.121 0.000 1.051 63 V CA 2.387 64.560 62.300 -0.211 0.000 1.036 63 V CB -0.682 30.837 31.823 -0.506 0.000 0.654 63 V HN 0.555 nan 8.190 nan 0.000 0.451 64 K N 0.179 120.541 120.400 -0.064 0.000 2.103 64 K HA -0.159 4.162 4.320 0.002 0.000 0.207 64 K C 2.300 178.887 176.600 -0.021 0.000 1.048 64 K CA 1.484 57.762 56.287 -0.016 0.000 0.930 64 K CB -0.424 32.081 32.500 0.009 0.000 0.716 64 K HN 0.490 nan 8.250 nan 0.000 0.444 65 A N 1.620 124.410 122.820 -0.050 0.000 1.877 65 A HA -0.133 4.189 4.320 0.002 0.000 0.216 65 A C 2.400 179.961 177.584 -0.038 0.000 1.186 65 A CA 1.899 53.902 52.037 -0.057 0.000 0.620 65 A CB -0.697 18.238 19.000 -0.109 0.000 0.822 65 A HN 0.338 nan 8.150 nan 0.000 0.443 66 A N -0.317 122.471 122.820 -0.053 0.000 1.902 66 A HA -0.135 4.186 4.320 0.002 0.000 0.217 66 A C 2.177 179.784 177.584 0.038 0.000 1.181 66 A CA 2.115 54.132 52.037 -0.033 0.000 0.623 66 A CB -0.457 18.496 19.000 -0.078 0.000 0.818 66 A HN 0.448 nan 8.150 nan 0.000 0.443 67 R N 0.377 120.893 120.500 0.027 0.000 2.091 67 R HA -0.069 4.272 4.340 0.002 0.000 0.238 67 R C 2.075 178.460 176.300 0.141 0.000 1.136 67 R CA 2.039 58.194 56.100 0.093 0.000 0.959 67 R CB -0.941 29.394 30.300 0.057 0.000 0.856 67 R HN 0.401 nan 8.270 nan 0.000 0.437 68 A N -0.054 122.818 122.820 0.086 0.000 1.930 68 A HA 0.035 4.356 4.320 0.002 0.000 0.217 68 A C 2.296 179.943 177.584 0.105 0.000 1.175 68 A CA 1.589 53.674 52.037 0.080 0.000 0.627 68 A CB -0.870 18.156 19.000 0.043 0.000 0.815 68 A HN 0.465 nan 8.150 nan 0.000 0.443 69 A N -2.104 120.785 122.820 0.115 0.000 2.066 69 A HA 0.105 4.427 4.320 0.002 0.000 0.218 69 A C 1.743 179.485 177.584 0.264 0.000 1.157 69 A CA 1.145 53.269 52.037 0.144 0.000 0.670 69 A CB -0.516 18.529 19.000 0.075 0.000 0.804 69 A HN 0.565 nan 8.150 nan 0.000 0.453 70 F N 0.347 120.365 119.950 0.114 0.000 2.765 70 F HA 0.186 4.714 4.527 0.002 0.000 0.302 70 F C 0.752 176.621 175.800 0.116 0.000 1.111 70 F CA -0.150 57.943 58.000 0.155 0.000 1.359 70 F CB 0.120 39.195 39.000 0.125 0.000 1.097 70 F HN 0.090 nan 8.300 nan 0.000 0.577 71 Q N 1.533 121.390 119.800 0.094 0.000 2.349 71 Q HA -0.000 4.341 4.340 0.002 0.000 0.287 71 Q C -0.212 175.746 176.000 -0.070 0.000 1.044 71 Q CA -0.057 55.758 55.803 0.020 0.000 0.918 71 Q CB 0.595 29.363 28.738 0.050 0.000 1.242 71 Q HN 0.242 nan 8.270 nan 0.000 0.405 72 L N 1.805 122.980 121.223 -0.081 0.000 2.584 72 L HA 0.144 4.485 4.340 0.002 0.000 0.272 72 L C 1.175 178.016 176.870 -0.048 0.000 1.195 72 L CA 2.111 56.897 54.840 -0.089 0.000 0.920 72 L CB -0.119 41.906 42.059 -0.056 0.000 1.173 72 L HN 0.902 nan 8.230 nan 0.000 0.489 73 G N 1.967 110.735 108.800 -0.053 0.000 2.176 73 G HA2 -0.254 3.707 3.960 0.002 0.000 0.232 73 G HA3 -0.254 3.707 3.960 0.002 0.000 0.232 73 G C 0.301 175.197 174.900 -0.008 0.000 0.986 73 G CA 0.224 45.308 45.100 -0.026 0.000 0.643 73 G HN 1.091 nan 8.290 nan 0.000 0.522 74 S N 0.450 116.151 115.700 0.001 0.000 2.593 74 S HA 0.565 5.037 4.470 0.002 0.000 0.269 74 S C -0.648 173.989 174.600 0.062 0.000 1.334 74 S CA -0.309 57.918 58.200 0.045 0.000 1.015 74 S CB 1.880 65.128 63.200 0.080 0.000 0.912 74 S HN -0.003 nan 8.310 nan 0.000 0.541 75 P HA -0.121 nan 4.420 nan 0.000 0.216 75 P C 1.240 178.647 177.300 0.180 0.000 1.153 75 P CA 1.240 64.407 63.100 0.111 0.000 0.858 75 P CB -0.096 31.681 31.700 0.128 0.000 0.789 76 W N 0.103 121.424 121.300 0.035 0.000 2.418 76 W HA -0.101 4.560 4.660 0.002 0.000 0.292 76 W C 1.675 178.211 176.519 0.029 0.000 1.213 76 W CA 0.686 58.067 57.345 0.061 0.000 1.283 76 W CB -0.095 29.431 29.460 0.110 0.000 1.119 76 W HN -0.151 nan 8.180 nan 0.000 0.542 77 R N 0.365 120.866 120.500 0.001 0.000 2.119 77 R HA -0.027 4.314 4.340 0.002 0.000 0.222 77 R C 2.040 178.248 176.300 -0.153 0.000 1.088 77 R CA 0.870 56.873 56.100 -0.163 0.000 0.984 77 R CB -0.536 29.653 30.300 -0.185 0.000 0.884 77 R HN 0.298 nan 8.270 nan 0.000 0.447 78 R N -0.325 120.119 120.500 -0.092 0.000 2.246 78 R HA 0.177 4.518 4.340 0.002 0.000 0.199 78 R C 1.027 177.267 176.300 -0.099 0.000 0.984 78 R CA -0.198 55.853 56.100 -0.081 0.000 1.015 78 R CB 0.038 30.310 30.300 -0.047 0.000 0.930 78 R HN 0.087 nan 8.270 nan 0.000 0.475 79 M N 2.341 121.866 119.600 -0.125 0.000 2.260 79 M HA -0.058 4.423 4.480 0.002 0.000 0.348 79 M C -0.722 175.498 176.300 -0.133 0.000 1.342 79 M CA 0.344 55.569 55.300 -0.126 0.000 1.040 79 M CB 0.492 33.006 32.600 -0.143 0.000 1.810 79 M HN -0.058 nan 8.290 nan 0.000 0.453 80 D N 4.053 124.403 120.400 -0.084 0.000 2.525 80 D HA 0.027 4.668 4.640 0.002 0.000 0.235 80 D C 0.807 177.081 176.300 -0.044 0.000 1.137 80 D CA 0.545 54.515 54.000 -0.050 0.000 0.868 80 D CB 0.912 41.698 40.800 -0.023 0.000 1.180 80 D HN 0.750 nan 8.370 nan 0.000 0.465 81 A N 2.373 125.164 122.820 -0.047 0.000 1.972 81 A HA -0.193 4.128 4.320 0.002 0.000 0.219 81 A C 2.112 179.694 177.584 -0.005 0.000 1.169 81 A CA 1.921 53.932 52.037 -0.043 0.000 0.635 81 A CB -0.513 18.481 19.000 -0.010 0.000 0.810 81 A HN 0.585 nan 8.150 nan 0.000 0.446 82 S N -1.086 114.625 115.700 0.017 0.000 2.399 82 S HA -0.243 4.229 4.470 0.002 0.000 0.231 82 S C 1.849 176.475 174.600 0.043 0.000 1.022 82 S CA 1.587 59.804 58.200 0.029 0.000 0.983 82 S CB -0.680 62.538 63.200 0.030 0.000 0.803 82 S HN 0.735 nan 8.310 nan 0.000 0.480 83 H N 1.661 120.698 119.070 -0.054 0.000 2.395 83 H HA 0.237 4.794 4.556 0.002 0.000 0.299 83 H C 2.331 177.616 175.328 -0.070 0.000 1.070 83 H CA 1.426 57.437 56.048 -0.061 0.000 1.356 83 H CB -0.114 29.604 29.762 -0.073 0.000 1.401 83 H HN 0.313 nan 8.280 nan 0.000 0.524 84 R N -0.624 119.832 120.500 -0.074 0.000 2.117 84 R HA -0.117 4.225 4.340 0.002 0.000 0.243 84 R C 2.449 178.750 176.300 0.001 0.000 1.143 84 R CA 1.155 57.209 56.100 -0.076 0.000 0.968 84 R CB -0.518 29.705 30.300 -0.128 0.000 0.863 84 R HN 0.451 nan 8.270 nan 0.000 0.444 85 G N 0.871 109.669 108.800 -0.004 0.000 2.402 85 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 85 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 85 G C 1.399 176.288 174.900 -0.018 0.000 1.162 85 G CA 0.090 45.205 45.100 0.026 0.000 0.777 85 G HN 0.129 nan 8.290 nan 0.000 0.539 86 R N 0.206 120.645 120.500 -0.101 0.000 2.105 86 R HA 0.066 4.407 4.340 0.002 0.000 0.239 86 R C 2.557 178.750 176.300 -0.178 0.000 1.135 86 R CA 0.539 56.553 56.100 -0.142 0.000 0.967 86 R CB -0.948 29.229 30.300 -0.206 0.000 0.861 86 R HN 0.396 nan 8.270 nan 0.000 0.442 87 L N 0.284 121.337 121.223 -0.283 0.000 2.072 87 L HA -0.101 4.240 4.340 0.002 0.000 0.205 87 L C 2.446 179.353 176.870 0.061 0.000 1.079 87 L CA 0.862 55.512 54.840 -0.316 0.000 0.752 87 L CB -0.402 41.154 42.059 -0.839 0.000 0.906 87 L HN 0.102 nan 8.230 nan 0.000 0.436 88 L N -0.347 120.997 121.223 0.202 0.000 2.083 88 L HA -0.213 4.129 4.340 0.002 0.000 0.209 88 L C 2.376 179.353 176.870 0.178 0.000 1.083 88 L CA 0.973 55.990 54.840 0.295 0.000 0.752 88 L CB -0.574 41.644 42.059 0.265 0.000 0.899 88 L HN 0.366 nan 8.230 nan 0.000 0.433 89 N N 0.029 118.792 118.700 0.104 0.000 2.120 89 N HA -0.203 4.538 4.740 0.002 0.000 0.188 89 N C 1.953 177.506 175.510 0.071 0.000 1.024 89 N CA 1.049 54.144 53.050 0.074 0.000 0.852 89 N CB -0.224 38.286 38.487 0.038 0.000 1.003 89 N HN 0.175 nan 8.380 nan 0.000 0.424 90 R N 1.426 121.960 120.500 0.057 0.000 2.073 90 R HA -0.043 4.298 4.340 0.002 0.000 0.234 90 R C 2.087 178.448 176.300 0.101 0.000 1.134 90 R CA 0.915 57.050 56.100 0.058 0.000 0.952 90 R CB -1.014 29.299 30.300 0.022 0.000 0.850 90 R HN 0.185 nan 8.270 nan 0.000 0.433 91 L N 0.293 121.615 121.223 0.164 0.000 2.042 91 L HA 0.001 4.343 4.340 0.002 0.000 0.210 91 L C 2.114 179.049 176.870 0.108 0.000 1.076 91 L CA 2.265 57.202 54.840 0.161 0.000 0.749 91 L CB -1.016 41.169 42.059 0.211 0.000 0.893 91 L HN 0.287 nan 8.230 nan 0.000 0.432 92 A N -0.855 122.031 122.820 0.109 0.000 1.902 92 A HA -0.211 4.110 4.320 0.002 0.000 0.217 92 A C 1.992 179.622 177.584 0.077 0.000 1.181 92 A CA 1.823 53.915 52.037 0.091 0.000 0.623 92 A CB -0.821 18.236 19.000 0.096 0.000 0.818 92 A HN 0.527 nan 8.150 nan 0.000 0.443 93 D N 0.147 120.591 120.400 0.073 0.000 2.117 93 D HA -0.121 4.520 4.640 0.002 0.000 0.197 93 D C 1.953 178.293 176.300 0.068 0.000 0.987 93 D CA 1.034 55.072 54.000 0.063 0.000 0.829 93 D CB -0.379 40.454 40.800 0.055 0.000 0.961 93 D HN 0.452 nan 8.370 nan 0.000 0.460 94 L N 0.345 121.611 121.223 0.072 0.000 2.046 94 L HA -0.132 4.209 4.340 0.002 0.000 0.208 94 L C 2.517 179.445 176.870 0.097 0.000 1.077 94 L CA 0.734 55.618 54.840 0.075 0.000 0.747 94 L CB -0.285 41.813 42.059 0.064 0.000 0.896 94 L HN 0.021 nan 8.230 nan 0.000 0.432 95 I N -0.294 120.334 120.570 0.096 0.000 2.315 95 I HA -0.280 3.891 4.170 0.002 0.000 0.248 95 I C 2.583 178.756 176.117 0.093 0.000 1.117 95 I CA 1.189 62.556 61.300 0.112 0.000 1.404 95 I CB -0.141 37.913 38.000 0.090 0.000 1.071 95 I HN 0.322 nan 8.210 nan 0.000 0.419 96 E N 1.137 121.379 120.200 0.070 0.000 2.106 96 E HA -0.257 4.095 4.350 0.002 0.000 0.192 96 E C 2.381 179.026 176.600 0.076 0.000 0.984 96 E CA 0.809 57.241 56.400 0.053 0.000 0.806 96 E CB 0.006 29.735 29.700 0.047 0.000 0.750 96 E HN 0.268 nan 8.360 nan 0.000 0.458 97 R N 0.373 120.925 120.500 0.087 0.000 2.091 97 R HA -0.133 4.208 4.340 0.002 0.000 0.238 97 R C 0.366 176.740 176.300 0.122 0.000 1.136 97 R CA 1.797 57.953 56.100 0.095 0.000 0.959 97 R CB 0.018 30.368 30.300 0.082 0.000 0.856 97 R HN 0.127 nan 8.270 nan 0.000 0.437 98 D N -0.162 120.330 120.400 0.154 0.000 2.587 98 D HA 0.019 4.660 4.640 0.002 0.000 0.233 98 D C 1.044 177.479 176.300 0.224 0.000 1.213 98 D CA -0.007 54.118 54.000 0.210 0.000 0.827 98 D CB 0.293 41.275 40.800 0.304 0.000 1.006 98 D HN 0.268 nan 8.370 nan 0.000 0.490 99 R N 0.301 120.893 120.500 0.154 0.000 2.066 99 R HA -0.113 4.228 4.340 0.002 0.000 0.232 99 R C 1.423 177.820 176.300 0.163 0.000 1.131 99 R CA 1.446 57.586 56.100 0.066 0.000 0.955 99 R CB -0.040 30.210 30.300 -0.083 0.000 0.851 99 R HN -0.043 nan 8.270 nan 0.000 0.432 100 T N 0.287 115.043 114.554 0.337 0.000 2.684 100 T HA -0.231 4.120 4.350 0.002 0.000 0.267 100 T C 1.432 176.377 174.700 0.408 0.000 1.036 100 T CA 1.730 64.130 62.100 0.501 0.000 1.148 100 T CB -0.591 68.530 68.868 0.421 0.000 0.863 100 T HN 0.420 nan 8.240 nan 0.000 0.436 101 Y N 1.623 122.034 120.300 0.184 0.000 2.128 101 Y HA -0.098 4.453 4.550 0.002 0.000 0.284 101 Y C 2.045 177.995 175.900 0.082 0.000 1.154 101 Y CA 1.185 59.345 58.100 0.101 0.000 1.149 101 Y CB -0.523 37.939 38.460 0.003 0.000 0.976 101 Y HN 0.120 nan 8.280 nan 0.000 0.505 102 L N -0.386 120.874 121.223 0.062 0.000 2.093 102 L HA -0.170 4.171 4.340 0.002 0.000 0.208 102 L C 2.758 179.614 176.870 -0.024 0.000 1.085 102 L CA 1.065 55.879 54.840 -0.043 0.000 0.755 102 L CB -0.830 41.295 42.059 0.109 0.000 0.904 102 L HN 0.365 nan 8.230 nan 0.000 0.435 103 A N -0.210 122.655 122.820 0.074 0.000 1.969 103 A HA -0.118 4.204 4.320 0.002 0.000 0.218 103 A C 2.470 180.198 177.584 0.240 0.000 1.169 103 A CA 1.580 53.670 52.037 0.089 0.000 0.635 103 A CB -0.526 18.495 19.000 0.036 0.000 0.810 103 A HN 0.404 nan 8.150 nan 0.000 0.445 104 A N -0.637 122.398 122.820 0.358 0.000 1.897 104 A HA 0.076 4.397 4.320 0.002 0.000 0.215 104 A C 2.068 179.758 177.584 0.176 0.000 1.181 104 A CA 1.532 53.820 52.037 0.418 0.000 0.620 104 A CB -0.532 18.634 19.000 0.276 0.000 0.821 104 A HN 0.588 nan 8.150 nan 0.000 0.443 105 L N -0.026 121.128 121.223 -0.116 0.000 2.093 105 L HA -0.091 4.250 4.340 0.002 0.000 0.208 105 L C 2.180 179.008 176.870 -0.070 0.000 1.085 105 L CA 2.577 57.306 54.840 -0.186 0.000 0.755 105 L CB -0.656 41.130 42.059 -0.456 0.000 0.904 105 L HN 0.491 nan 8.230 nan 0.000 0.435 106 E N -0.928 119.242 120.200 -0.051 0.000 2.058 106 E HA -0.203 4.148 4.350 0.002 0.000 0.194 106 E C 2.054 178.623 176.600 -0.052 0.000 0.997 106 E CA 2.142 58.521 56.400 -0.036 0.000 0.801 106 E CB -0.398 29.283 29.700 -0.032 0.000 0.746 106 E HN 0.480 nan 8.360 nan 0.000 0.450 107 T N 0.706 115.221 114.554 -0.065 0.000 2.746 107 T HA -0.159 4.192 4.350 0.002 0.000 0.267 107 T C 1.743 176.370 174.700 -0.123 0.000 1.039 107 T CA 1.239 63.230 62.100 -0.181 0.000 1.142 107 T CB -0.397 68.203 68.868 -0.446 0.000 0.866 107 T HN 0.122 nan 8.240 nan 0.000 0.444 108 L N 1.134 122.371 121.223 0.022 0.000 2.042 108 L HA -0.102 4.239 4.340 0.002 0.000 0.210 108 L C 2.022 178.903 176.870 0.019 0.000 1.076 108 L CA 1.899 56.799 54.840 0.100 0.000 0.749 108 L CB -0.384 41.751 42.059 0.128 0.000 0.893 108 L HN 0.099 nan 8.230 nan 0.000 0.432 109 D N -1.759 118.636 120.400 -0.008 0.000 2.240 109 D HA -0.128 4.514 4.640 0.002 0.000 0.206 109 D C 1.895 178.178 176.300 -0.029 0.000 0.963 109 D CA 0.735 54.728 54.000 -0.012 0.000 0.863 109 D CB 0.044 40.842 40.800 -0.003 0.000 0.973 109 D HN 0.400 nan 8.370 nan 0.000 0.501 110 N N -0.729 117.944 118.700 -0.045 0.000 2.482 110 N HA -0.006 4.735 4.740 0.002 0.000 0.179 110 N C 1.366 176.814 175.510 -0.103 0.000 1.039 110 N CA 1.543 54.557 53.050 -0.059 0.000 0.884 110 N CB 0.863 39.319 38.487 -0.052 0.000 1.113 110 N HN 0.241 nan 8.380 nan 0.000 0.440 111 G N 1.513 110.240 108.800 -0.122 0.000 2.213 111 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 111 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 111 G C -0.090 174.707 174.900 -0.172 0.000 0.992 111 G CA 0.424 45.432 45.100 -0.152 0.000 0.632 111 G HN 0.682 nan 8.290 nan 0.000 0.511 112 K N 1.051 121.343 120.400 -0.180 0.000 2.414 112 K HA 0.440 4.761 4.320 0.002 0.000 0.272 112 K C -2.589 173.901 176.600 -0.182 0.000 0.993 112 K CA -1.190 54.978 56.287 -0.198 0.000 0.964 112 K CB 0.320 32.679 32.500 -0.235 0.000 0.925 112 K HN 0.087 nan 8.250 nan 0.000 0.487 113 P HA -0.140 nan 4.420 nan 0.000 0.264 113 P C -0.326 176.918 177.300 -0.093 0.000 1.183 113 P CA 0.088 63.128 63.100 -0.100 0.000 0.763 113 P CB 0.144 31.816 31.700 -0.047 0.000 0.807 114 Y N 4.247 124.409 120.300 -0.231 0.000 2.224 114 Y HA -0.223 4.328 4.550 0.002 0.000 0.289 114 Y C 1.795 177.702 175.900 0.012 0.000 1.146 114 Y CA 1.649 59.653 58.100 -0.161 0.000 1.182 114 Y CB -0.704 37.662 38.460 -0.157 0.000 0.983 114 Y HN 0.063 nan 8.280 nan 0.000 0.524 115 V N 0.458 120.364 119.914 -0.012 0.000 2.407 115 V HA -0.319 3.802 4.120 0.002 0.000 0.248 115 V C 2.306 178.380 176.094 -0.034 0.000 1.055 115 V CA 1.664 63.937 62.300 -0.045 0.000 1.049 115 V CB -0.606 31.251 31.823 0.056 0.000 0.662 115 V HN 0.444 nan 8.190 nan 0.000 0.455 116 I N -0.184 120.377 120.570 -0.015 0.000 2.286 116 I HA -0.113 4.058 4.170 0.002 0.000 0.245 116 I C 2.573 178.695 176.117 0.008 0.000 1.104 116 I CA 1.316 62.639 61.300 0.039 0.000 1.397 116 I CB -1.347 36.664 38.000 0.019 0.000 1.072 116 I HN 0.274 nan 8.210 nan 0.000 0.417 117 S N 0.304 115.958 115.700 -0.077 0.000 2.374 117 S HA -0.246 4.225 4.470 0.002 0.000 0.227 117 S C 2.025 176.562 174.600 -0.106 0.000 1.037 117 S CA 1.511 59.658 58.200 -0.089 0.000 1.024 117 S CB -0.524 62.606 63.200 -0.116 0.000 0.861 117 S HN 0.438 nan 8.310 nan 0.000 0.456 118 Y N 1.505 121.610 120.300 -0.326 0.000 2.130 118 Y HA 0.027 4.578 4.550 0.002 0.000 0.287 118 Y C 2.006 177.840 175.900 -0.110 0.000 1.124 118 Y CA 1.375 59.305 58.100 -0.282 0.000 1.118 118 Y CB -0.195 37.972 38.460 -0.488 0.000 0.994 118 Y HN 0.109 nan 8.280 nan 0.000 0.497 119 L N -1.461 119.854 121.223 0.154 0.000 2.131 119 L HA -0.112 4.229 4.340 0.002 0.000 0.206 119 L C 1.891 178.808 176.870 0.080 0.000 1.087 119 L CA 0.584 55.509 54.840 0.142 0.000 0.767 119 L CB -0.343 41.807 42.059 0.152 0.000 0.917 119 L HN 0.151 nan 8.230 nan 0.000 0.441 120 V N -0.711 119.259 119.914 0.094 0.000 2.502 120 V HA -0.107 4.014 4.120 0.002 0.000 0.234 120 V C 1.766 177.906 176.094 0.076 0.000 1.072 120 V CA 1.259 63.634 62.300 0.124 0.000 1.094 120 V CB -0.323 31.655 31.823 0.258 0.000 0.761 120 V HN 0.229 nan 8.190 nan 0.000 0.489 121 D N 0.600 121.047 120.400 0.078 0.000 2.108 121 D HA -0.172 4.470 4.640 0.002 0.000 0.190 121 D C 2.127 178.419 176.300 -0.013 0.000 0.995 121 D CA 1.339 55.366 54.000 0.045 0.000 0.834 121 D CB -0.296 40.536 40.800 0.053 0.000 0.967 121 D HN 0.074 nan 8.370 nan 0.000 0.446 122 L N 0.661 121.848 121.223 -0.060 0.000 2.083 122 L HA -0.171 4.170 4.340 0.002 0.000 0.209 122 L C 1.997 178.825 176.870 -0.069 0.000 1.083 122 L CA 1.612 56.397 54.840 -0.091 0.000 0.752 122 L CB -1.000 40.937 42.059 -0.202 0.000 0.899 122 L HN 0.117 nan 8.230 nan 0.000 0.433 123 D N -0.288 120.071 120.400 -0.067 0.000 2.104 123 D HA -0.225 4.416 4.640 0.002 0.000 0.194 123 D C 2.348 178.663 176.300 0.025 0.000 0.994 123 D CA 1.424 55.412 54.000 -0.020 0.000 0.830 123 D CB 0.068 40.870 40.800 0.003 0.000 0.959 123 D HN 0.179 nan 8.370 nan 0.000 0.452 124 M N -0.609 119.011 119.600 0.034 0.000 2.175 124 M HA -0.112 4.369 4.480 0.002 0.000 0.264 124 M C 2.233 178.592 176.300 0.098 0.000 1.063 124 M CA 0.577 55.919 55.300 0.069 0.000 1.119 124 M CB 0.001 32.627 32.600 0.045 0.000 1.377 124 M HN -0.020 nan 8.290 nan 0.000 0.415 125 V N 1.103 121.049 119.914 0.055 0.000 2.255 125 V HA -0.286 3.835 4.120 0.002 0.000 0.247 125 V C 2.322 178.476 176.094 0.100 0.000 1.051 125 V CA 1.821 64.164 62.300 0.071 0.000 1.018 125 V CB -0.680 31.160 31.823 0.029 0.000 0.641 125 V HN 0.452 nan 8.190 nan 0.000 0.445 126 L N -0.560 120.706 121.223 0.070 0.000 2.012 126 L HA -0.239 4.102 4.340 0.002 0.000 0.210 126 L C 2.593 179.529 176.870 0.110 0.000 1.073 126 L CA 1.887 56.774 54.840 0.078 0.000 0.748 126 L CB -0.668 41.419 42.059 0.046 0.000 0.891 126 L HN 0.282 nan 8.230 nan 0.000 0.431 127 K N -0.963 119.503 120.400 0.110 0.000 2.148 127 K HA -0.186 4.135 4.320 0.002 0.000 0.204 127 K C 2.283 178.995 176.600 0.187 0.000 1.050 127 K CA 1.433 57.796 56.287 0.127 0.000 0.942 127 K CB -0.403 32.155 32.500 0.097 0.000 0.724 127 K HN 0.414 nan 8.250 nan 0.000 0.446 128 C N 1.105 120.540 119.300 0.225 0.000 2.462 128 C HA -0.021 4.440 4.460 0.002 0.000 0.278 128 C C 2.412 177.645 174.990 0.404 0.000 1.253 128 C CA 0.468 59.688 59.018 0.337 0.000 1.713 128 C CB -0.879 27.099 27.740 0.398 0.000 2.049 128 C HN 0.395 nan 8.230 nan 0.000 0.477 129 L N 0.332 121.726 121.223 0.286 0.000 2.046 129 L HA -0.126 4.216 4.340 0.002 0.000 0.208 129 L C 2.994 180.008 176.870 0.239 0.000 1.077 129 L CA 1.745 56.737 54.840 0.253 0.000 0.747 129 L CB -0.678 41.484 42.059 0.171 0.000 0.896 129 L HN 0.341 nan 8.230 nan 0.000 0.432 130 R N -1.377 119.240 120.500 0.195 0.000 2.092 130 R HA -0.185 4.156 4.340 0.002 0.000 0.231 130 R C 2.273 178.653 176.300 0.133 0.000 1.119 130 R CA 1.384 57.569 56.100 0.142 0.000 0.970 130 R CB -0.416 29.949 30.300 0.109 0.000 0.864 130 R HN 0.258 nan 8.270 nan 0.000 0.440 131 Y N 0.007 120.336 120.300 0.048 0.000 2.114 131 Y HA -0.290 4.261 4.550 0.002 0.000 0.284 131 Y C 1.615 177.484 175.900 -0.052 0.000 1.143 131 Y CA 1.617 59.683 58.100 -0.057 0.000 1.135 131 Y CB -0.373 38.022 38.460 -0.109 0.000 0.980 131 Y HN 0.022 nan 8.280 nan 0.000 0.499 132 Y N -0.386 120.031 120.300 0.195 0.000 2.314 132 Y HA -0.078 4.473 4.550 0.002 0.000 0.293 132 Y C 2.608 178.569 175.900 0.102 0.000 1.129 132 Y CA 0.822 59.025 58.100 0.170 0.000 1.201 132 Y CB -0.661 37.933 38.460 0.223 0.000 0.999 132 Y HN 0.262 nan 8.280 nan 0.000 0.541 133 A N 0.235 123.182 122.820 0.211 0.000 1.948 133 A HA -0.219 4.103 4.320 0.002 0.000 0.220 133 A C 2.508 180.119 177.584 0.044 0.000 1.177 133 A CA 1.946 54.063 52.037 0.132 0.000 0.636 133 A CB -1.477 17.585 19.000 0.103 0.000 0.815 133 A HN 0.481 nan 8.150 nan 0.000 0.449 134 G N -2.712 106.046 108.800 -0.070 0.000 2.471 134 G HA2 -0.184 3.778 3.960 0.002 0.000 0.219 134 G HA3 -0.184 3.778 3.960 0.002 0.000 0.219 134 G C 1.304 176.064 174.900 -0.233 0.000 1.125 134 G CA 0.644 45.625 45.100 -0.200 0.000 0.775 134 G HN 0.692 nan 8.290 nan 0.000 0.548 135 W N 0.497 121.684 121.300 -0.188 0.000 2.770 135 W HA 0.316 4.977 4.660 0.002 0.000 0.256 135 W C 2.703 179.196 176.519 -0.043 0.000 1.291 135 W CA 0.137 57.394 57.345 -0.146 0.000 1.396 135 W CB 0.363 29.731 29.460 -0.154 0.000 1.114 135 W HN 0.241 nan 8.180 nan 0.000 0.637 136 A N 1.094 124.041 122.820 0.212 0.000 1.927 136 A HA -0.281 4.040 4.320 0.002 0.000 0.220 136 A C 1.271 178.923 177.584 0.113 0.000 1.185 136 A CA 2.379 54.505 52.037 0.149 0.000 0.639 136 A CB -0.809 18.249 19.000 0.096 0.000 0.820 136 A HN 0.349 nan 8.150 nan 0.000 0.451 137 D N -2.402 118.046 120.400 0.080 0.000 2.670 137 D HA 0.243 4.884 4.640 0.002 0.000 0.255 137 D C 0.426 176.736 176.300 0.017 0.000 1.286 137 D CA -0.094 53.934 54.000 0.047 0.000 0.830 137 D CB 0.103 40.920 40.800 0.028 0.000 1.065 137 D HN 0.460 nan 8.370 nan 0.000 0.486 138 K N -0.697 119.730 120.400 0.046 0.000 2.517 138 K HA 0.049 4.370 4.320 0.002 0.000 0.210 138 K C -0.552 175.969 176.600 -0.133 0.000 1.166 138 K CA -0.481 55.753 56.287 -0.087 0.000 1.030 138 K CB 0.914 33.400 32.500 -0.025 0.000 0.974 138 K HN -0.016 nan 8.250 nan 0.000 0.585 139 Y N 2.839 123.077 120.300 -0.104 0.000 2.691 139 Y HA 0.152 4.703 4.550 0.002 0.000 0.338 139 Y C -0.447 175.328 175.900 -0.207 0.000 1.148 139 Y CA -1.008 57.026 58.100 -0.112 0.000 1.430 139 Y CB -0.614 37.834 38.460 -0.021 0.000 1.303 139 Y HN 0.062 nan 8.280 nan 0.000 0.499 140 H N 1.755 120.684 119.070 -0.234 0.000 2.562 140 H HA 0.440 4.997 4.556 0.002 0.000 0.352 140 H C 0.869 175.738 175.328 -0.766 0.000 1.125 140 H CA 0.104 55.952 56.048 -0.333 0.000 1.379 140 H CB 0.936 30.590 29.762 -0.180 0.000 1.464 140 H HN 0.770 nan 8.280 nan 0.000 0.563 141 G N 1.131 109.621 108.800 -0.516 0.000 2.535 141 G HA2 0.355 4.317 3.960 0.002 0.000 0.282 141 G HA3 0.355 4.317 3.960 0.002 0.000 0.282 141 G C -0.659 174.116 174.900 -0.209 0.000 1.350 141 G CA -0.793 43.968 45.100 -0.564 0.000 1.039 141 G HN 0.545 nan 8.290 nan 0.000 0.509 142 K N -0.746 119.611 120.400 -0.071 0.000 2.328 142 K HA 0.530 4.851 4.320 0.002 0.000 0.246 142 K C -0.654 175.985 176.600 0.064 0.000 0.955 142 K CA -0.659 55.623 56.287 -0.008 0.000 0.817 142 K CB 2.076 34.579 32.500 0.006 0.000 1.208 142 K HN 0.608 nan 8.250 nan 0.000 0.432 143 T N -0.836 113.765 114.554 0.078 0.000 2.794 143 T HA 0.595 4.946 4.350 0.002 0.000 0.280 143 T C -0.033 174.739 174.700 0.119 0.000 0.987 143 T CA -0.749 61.444 62.100 0.154 0.000 0.993 143 T CB 0.147 69.156 68.868 0.236 0.000 0.939 143 T HN 0.392 nan 8.240 nan 0.000 0.449 144 I N 4.528 125.170 120.570 0.119 0.000 2.406 144 I HA 0.341 4.512 4.170 0.002 0.000 0.290 144 I C -2.206 173.973 176.117 0.104 0.000 0.999 144 I CA -2.886 58.462 61.300 0.079 0.000 1.124 144 I CB 2.405 40.425 38.000 0.034 0.000 1.289 144 I HN 0.455 nan 8.210 nan 0.000 0.441 145 P HA 0.226 nan 4.420 nan 0.000 0.226 145 P C 0.110 177.460 177.300 0.083 0.000 1.783 145 P CA 0.003 63.157 63.100 0.089 0.000 0.980 145 P CB -0.186 31.551 31.700 0.063 0.000 1.967 146 I N 0.639 121.267 120.570 0.097 0.000 2.836 146 I HA 0.004 4.175 4.170 0.002 0.000 0.285 146 I C 0.419 176.611 176.117 0.125 0.000 1.174 146 I CA -0.124 61.228 61.300 0.086 0.000 1.405 146 I CB 0.646 38.684 38.000 0.064 0.000 1.385 146 I HN 0.028 nan 8.210 nan 0.000 0.594 147 D N 4.436 124.900 120.400 0.107 0.000 2.419 147 D HA 0.398 5.039 4.640 0.002 0.000 0.236 147 D C 0.352 176.802 176.300 0.250 0.000 1.165 147 D CA 1.349 55.426 54.000 0.130 0.000 0.882 147 D CB 0.619 41.475 40.800 0.094 0.000 1.201 147 D HN 0.922 nan 8.370 nan 0.000 0.443 148 G N 1.546 110.464 108.800 0.196 0.000 2.757 148 G HA2 -0.185 3.776 3.960 0.002 0.000 0.638 148 G HA3 -0.185 3.776 3.960 0.002 0.000 0.638 148 G C -0.824 174.068 174.900 -0.013 0.000 1.344 148 G CA -0.735 44.475 45.100 0.184 0.000 0.855 148 G HN 0.501 nan 8.290 nan 0.000 0.537 149 D N 0.997 121.131 120.400 -0.444 0.000 2.608 149 D HA 0.497 5.138 4.640 0.002 0.000 0.224 149 D C -0.092 175.705 176.300 -0.837 0.000 1.123 149 D CA 0.945 54.643 54.000 -0.503 0.000 1.030 149 D CB -0.482 40.065 40.800 -0.422 0.000 1.093 149 D HN 0.290 nan 8.370 nan 0.000 0.497 150 F N 0.413 120.409 119.950 0.076 0.000 2.626 150 F HA 0.385 4.913 4.527 0.002 0.000 0.311 150 F C -0.406 175.511 175.800 0.196 0.000 1.088 150 F CA -1.460 56.604 58.000 0.106 0.000 0.949 150 F CB 1.574 40.609 39.000 0.059 0.000 1.322 150 F HN -0.131 nan 8.300 nan 0.000 0.461 151 F N 2.080 122.176 119.950 0.242 0.000 2.375 151 F HA 0.656 5.184 4.527 0.002 0.000 0.361 151 F C -0.514 175.410 175.800 0.207 0.000 1.117 151 F CA -1.041 57.074 58.000 0.191 0.000 1.037 151 F CB 1.043 40.143 39.000 0.165 0.000 1.192 151 F HN 0.270 nan 8.300 nan 0.000 0.452 152 S N 6.777 122.460 115.700 -0.029 0.000 2.473 152 S HA 0.786 5.257 4.470 0.002 0.000 0.307 152 S C -1.385 173.071 174.600 -0.239 0.000 1.094 152 S CA -0.291 57.775 58.200 -0.223 0.000 1.070 152 S CB 0.596 63.743 63.200 -0.089 0.000 1.019 152 S HN 0.676 nan 8.310 nan 0.000 0.480 153 Y N 0.184 120.242 120.300 -0.404 0.000 2.625 153 Y HA 0.768 5.319 4.550 0.002 0.000 0.338 153 Y C -0.539 175.269 175.900 -0.154 0.000 1.123 153 Y CA -1.093 56.843 58.100 -0.273 0.000 1.046 153 Y CB 0.811 39.055 38.460 -0.360 0.000 1.299 153 Y HN 0.526 nan 8.280 nan 0.000 0.464 154 T N -0.198 114.408 114.554 0.086 0.000 2.856 154 T HA 0.717 5.068 4.350 0.002 0.000 0.283 154 T C -0.807 174.005 174.700 0.187 0.000 1.008 154 T CA -1.078 61.060 62.100 0.064 0.000 0.997 154 T CB 1.640 70.567 68.868 0.099 0.000 0.992 154 T HN 0.805 nan 8.240 nan 0.000 0.454 155 R N 1.239 121.838 120.500 0.166 0.000 2.393 155 R HA 0.336 4.677 4.340 0.002 0.000 0.310 155 R C -0.303 176.158 176.300 0.267 0.000 0.968 155 R CA -0.713 55.502 56.100 0.193 0.000 0.867 155 R CB 1.047 31.442 30.300 0.159 0.000 1.124 155 R HN 0.726 nan 8.270 nan 0.000 0.450 156 H N 2.582 121.686 119.070 0.056 0.000 2.787 156 H HA 0.113 4.670 4.556 0.002 0.000 0.275 156 H C -0.331 175.067 175.328 0.116 0.000 1.183 156 H CA -0.309 55.785 56.048 0.076 0.000 1.290 156 H CB 0.809 30.601 29.762 0.051 0.000 1.438 156 H HN 0.416 nan 8.280 nan 0.000 0.487 157 E N 3.987 124.301 120.200 0.190 0.000 2.250 157 E HA 0.222 4.573 4.350 0.002 0.000 0.269 157 E C -2.422 174.297 176.600 0.200 0.000 1.018 157 E CA -2.252 54.252 56.400 0.173 0.000 0.873 157 E CB 0.940 30.725 29.700 0.142 0.000 1.134 157 E HN 0.375 nan 8.360 nan 0.000 0.403 158 P HA -0.083 nan 4.420 nan 0.000 0.269 158 P C 0.579 178.029 177.300 0.250 0.000 1.209 158 P CA 0.045 63.329 63.100 0.308 0.000 0.776 158 P CB 0.658 32.671 31.700 0.522 0.000 0.876 159 V N 1.807 121.803 119.914 0.137 0.000 2.626 159 V HA 0.055 4.176 4.120 0.002 0.000 0.252 159 V C 1.127 177.169 176.094 -0.087 0.000 1.067 159 V CA 2.680 65.004 62.300 0.039 0.000 1.081 159 V CB -1.108 30.716 31.823 0.002 0.000 0.686 159 V HN 0.985 nan 8.190 nan 0.000 0.468 160 G N -0.897 107.710 108.800 -0.323 0.000 2.390 160 G HA2 -0.152 3.809 3.960 0.002 0.000 0.202 160 G HA3 -0.152 3.809 3.960 0.002 0.000 0.202 160 G C -0.412 174.052 174.900 -0.726 0.000 1.210 160 G CA -0.232 44.254 45.100 -1.023 0.000 1.271 160 G HN 0.540 nan 8.290 nan 0.000 0.543 161 V N 1.196 120.829 119.914 -0.468 0.000 2.405 161 V HA 0.410 4.531 4.120 0.002 0.000 0.264 161 V C 0.415 176.426 176.094 -0.139 0.000 1.048 161 V CA -0.139 62.007 62.300 -0.256 0.000 0.966 161 V CB 0.320 32.030 31.823 -0.188 0.000 1.015 161 V HN 0.806 nan 8.190 nan 0.000 0.477 162 C N 4.995 124.248 119.300 -0.078 0.000 2.264 162 C HA 0.670 5.131 4.460 0.002 0.000 0.324 162 C C 1.086 176.082 174.990 0.010 0.000 1.267 162 C CA -0.930 58.094 59.018 0.010 0.000 1.618 162 C CB 0.268 28.094 27.740 0.143 0.000 2.278 162 C HN 1.005 nan 8.230 nan 0.000 0.499 163 G N 3.122 111.929 108.800 0.012 0.000 2.339 163 G HA2 0.500 4.461 3.960 0.002 0.000 0.287 163 G HA3 0.500 4.461 3.960 0.002 0.000 0.287 163 G C -0.744 174.194 174.900 0.064 0.000 1.163 163 G CA -0.101 45.013 45.100 0.023 0.000 0.872 163 G HN 0.811 nan 8.290 nan 0.000 0.464 164 Q N 1.644 121.482 119.800 0.062 0.000 2.309 164 Q HA 0.389 4.730 4.340 0.002 0.000 0.270 164 Q C -0.817 175.226 176.000 0.073 0.000 1.023 164 Q CA -0.406 55.445 55.803 0.079 0.000 0.758 164 Q CB 2.571 31.349 28.738 0.066 0.000 1.247 164 Q HN 0.534 nan 8.270 nan 0.000 0.455 165 I N 4.795 125.425 120.570 0.099 0.000 2.355 165 I HA 0.439 4.610 4.170 0.002 0.000 0.288 165 I C -0.080 176.024 176.117 -0.022 0.000 0.999 165 I CA -0.753 60.605 61.300 0.096 0.000 1.163 165 I CB 0.834 38.985 38.000 0.253 0.000 1.316 165 I HN 0.522 nan 8.210 nan 0.000 0.454 166 I N 5.059 125.611 120.570 -0.030 0.000 2.693 166 I HA 0.775 4.946 4.170 0.002 0.000 0.303 166 I C -2.709 173.349 176.117 -0.099 0.000 1.025 166 I CA -2.256 58.993 61.300 -0.085 0.000 1.086 166 I CB 1.879 39.855 38.000 -0.040 0.000 1.268 166 I HN 0.206 nan 8.210 nan 0.000 0.440 167 P HA 0.243 nan 4.420 nan 0.000 0.306 167 P C -0.226 176.995 177.300 -0.132 0.000 1.309 167 P CA -0.362 62.585 63.100 -0.256 0.000 0.759 167 P CB 0.339 31.776 31.700 -0.439 0.000 1.314 168 W N -0.174 121.115 121.300 -0.019 0.000 3.103 168 W HA 0.109 4.770 4.660 0.002 0.000 0.325 168 W C 0.638 177.110 176.519 -0.078 0.000 1.170 168 W CA 0.125 57.451 57.345 -0.032 0.000 1.712 168 W CB -1.268 28.179 29.460 -0.021 0.000 1.068 168 W HN 0.218 nan 8.180 nan 0.000 0.592 169 N N 2.022 120.588 118.700 -0.224 0.000 2.250 169 N HA -0.139 4.603 4.740 0.002 0.000 0.181 169 N C -0.059 175.085 175.510 -0.610 0.000 1.017 169 N CA 0.727 53.594 53.050 -0.305 0.000 0.866 169 N CB -1.114 37.093 38.487 -0.468 0.000 0.985 169 N HN 0.075 nan 8.380 nan 0.000 0.429 170 F N -0.083 119.767 119.950 -0.166 0.000 2.622 170 F HA 0.453 4.981 4.527 0.002 0.000 0.338 170 F C -1.774 173.915 175.800 -0.184 0.000 1.334 170 F CA -2.114 55.760 58.000 -0.209 0.000 1.179 170 F CB 2.081 40.860 39.000 -0.367 0.000 1.471 170 F HN -0.148 nan 8.300 nan 0.000 0.576 171 P HA -0.201 nan 4.420 nan 0.000 0.214 171 P C 1.929 179.224 177.300 -0.008 0.000 1.163 171 P CA 1.595 64.703 63.100 0.014 0.000 0.889 171 P CB 0.460 32.181 31.700 0.035 0.000 0.790 172 L N -1.909 119.310 121.223 -0.007 0.000 2.044 172 L HA -0.120 4.221 4.340 0.002 0.000 0.205 172 L C 2.402 179.232 176.870 -0.068 0.000 1.075 172 L CA 0.918 55.749 54.840 -0.016 0.000 0.747 172 L CB -0.863 41.197 42.059 0.002 0.000 0.903 172 L HN -0.018 nan 8.230 nan 0.000 0.435 173 L N -0.656 120.488 121.223 -0.132 0.000 2.093 173 L HA -0.200 4.141 4.340 0.002 0.000 0.208 173 L C 2.497 179.066 176.870 -0.500 0.000 1.085 173 L CA 1.691 56.333 54.840 -0.331 0.000 0.755 173 L CB -0.375 41.375 42.059 -0.515 0.000 0.904 173 L HN 0.158 nan 8.230 nan 0.000 0.435 174 M N -0.903 118.460 119.600 -0.396 0.000 2.117 174 M HA -0.254 4.227 4.480 0.002 0.000 0.262 174 M C 2.288 178.548 176.300 -0.067 0.000 1.065 174 M CA 1.734 56.873 55.300 -0.268 0.000 1.114 174 M CB -1.326 31.176 32.600 -0.163 0.000 1.361 174 M HN 0.499 nan 8.290 nan 0.000 0.408 175 Q N -0.199 119.567 119.800 -0.057 0.000 2.124 175 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 175 Q C 1.960 177.959 176.000 -0.002 0.000 0.977 175 Q CA 1.957 57.746 55.803 -0.024 0.000 0.850 175 Q CB 0.012 28.732 28.738 -0.029 0.000 0.901 175 Q HN 0.499 nan 8.270 nan 0.000 0.429 176 A N -0.267 122.565 122.820 0.021 0.000 1.929 176 A HA -0.147 4.174 4.320 0.002 0.000 0.216 176 A C 1.463 179.166 177.584 0.199 0.000 1.176 176 A CA 0.907 52.997 52.037 0.089 0.000 0.628 176 A CB -0.973 18.097 19.000 0.117 0.000 0.816 176 A HN 0.599 nan 8.150 nan 0.000 0.444 177 W N 0.660 121.940 121.300 -0.034 0.000 2.387 177 W HA -0.046 4.616 4.660 0.002 0.000 0.272 177 W C 2.042 178.507 176.519 -0.090 0.000 1.224 177 W CA 1.258 58.585 57.345 -0.030 0.000 1.210 177 W CB -0.084 29.365 29.460 -0.019 0.000 1.125 177 W HN 0.283 nan 8.180 nan 0.000 0.572 178 K N -0.699 119.774 120.400 0.120 0.000 2.190 178 K HA 0.114 4.435 4.320 0.002 0.000 0.202 178 K C 2.032 178.527 176.600 -0.176 0.000 1.045 178 K CA 0.481 56.768 56.287 0.001 0.000 0.976 178 K CB -0.810 31.718 32.500 0.047 0.000 0.849 178 K HN 0.167 nan 8.250 nan 0.000 0.468 179 L N 0.739 121.885 121.223 -0.129 0.000 2.083 179 L HA -0.107 4.234 4.340 0.002 0.000 0.209 179 L C 2.476 179.226 176.870 -0.200 0.000 1.083 179 L CA 1.369 56.103 54.840 -0.176 0.000 0.752 179 L CB -1.052 40.917 42.059 -0.150 0.000 0.899 179 L HN 0.292 nan 8.230 nan 0.000 0.433 180 G N 1.274 109.965 108.800 -0.180 0.000 2.587 180 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 180 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 180 G C -0.546 174.084 174.900 -0.450 0.000 1.240 180 G CA 1.082 46.062 45.100 -0.200 0.000 0.794 180 G HN 0.307 nan 8.290 nan 0.000 0.580 181 P HA -0.019 nan 4.420 nan 0.000 0.217 181 P C 2.038 178.983 177.300 -0.591 0.000 1.151 181 P CA 2.032 64.649 63.100 -0.804 0.000 0.828 181 P CB -0.172 31.069 31.700 -0.764 0.000 0.788 182 A N 0.355 122.672 122.820 -0.838 0.000 1.877 182 A HA -0.121 4.200 4.320 0.002 0.000 0.216 182 A C 2.427 179.913 177.584 -0.162 0.000 1.186 182 A CA 1.478 53.059 52.037 -0.759 0.000 0.620 182 A CB -1.561 17.003 19.000 -0.726 0.000 0.822 182 A HN 0.127 nan 8.150 nan 0.000 0.443 183 L N -1.038 120.160 121.223 -0.042 0.000 2.179 183 L HA -0.043 4.298 4.340 0.002 0.000 0.208 183 L C 2.971 180.041 176.870 0.333 0.000 1.096 183 L CA 0.738 55.754 54.840 0.293 0.000 0.779 183 L CB -0.498 41.727 42.059 0.277 0.000 0.922 183 L HN 0.407 nan 8.230 nan 0.000 0.443 184 A N 0.268 123.185 122.820 0.163 0.000 2.019 184 A HA -0.179 4.142 4.320 0.002 0.000 0.219 184 A C 2.240 179.897 177.584 0.122 0.000 1.164 184 A CA 2.100 54.238 52.037 0.168 0.000 0.644 184 A CB -0.757 18.369 19.000 0.210 0.000 0.805 184 A HN 0.508 nan 8.150 nan 0.000 0.449 185 T N -4.999 109.611 114.554 0.095 0.000 3.086 185 T HA 0.429 4.781 4.350 0.002 0.000 0.250 185 T C 1.221 176.016 174.700 0.158 0.000 1.074 185 T CA 0.980 63.147 62.100 0.111 0.000 0.988 185 T CB 0.237 69.162 68.868 0.095 0.000 0.988 185 T HN 1.655 nan 8.240 nan 0.000 0.530 186 G N 1.606 110.533 108.800 0.211 0.000 2.132 186 G HA2 -0.224 3.737 3.960 0.002 0.000 0.234 186 G HA3 -0.224 3.737 3.960 0.002 0.000 0.234 186 G C -0.071 175.215 174.900 0.643 0.000 0.989 186 G CA -0.335 44.899 45.100 0.223 0.000 0.676 186 G HN 0.570 nan 8.290 nan 0.000 0.522 187 N N -0.438 118.579 118.700 0.529 0.000 2.381 187 N HA 0.544 5.285 4.740 0.002 0.000 0.254 187 N C 0.607 176.347 175.510 0.384 0.000 1.264 187 N CA 0.642 53.927 53.050 0.392 0.000 0.942 187 N CB 1.779 40.373 38.487 0.179 0.000 1.190 187 N HN 0.799 nan 8.380 nan 0.000 0.495 188 V N -2.192 117.788 119.914 0.111 0.000 2.815 188 V HA 0.738 4.859 4.120 0.002 0.000 0.314 188 V C -0.226 175.821 176.094 -0.078 0.000 1.064 188 V CA -0.731 61.554 62.300 -0.026 0.000 0.952 188 V CB 1.766 33.588 31.823 -0.001 0.000 1.020 188 V HN 0.241 nan 8.190 nan 0.000 0.439 189 V N 2.811 122.661 119.914 -0.107 0.000 2.656 189 V HA 0.555 4.676 4.120 0.002 0.000 0.307 189 V C -0.516 175.530 176.094 -0.080 0.000 1.051 189 V CA -0.497 61.752 62.300 -0.086 0.000 0.893 189 V CB 2.102 33.863 31.823 -0.103 0.000 0.999 189 V HN 0.812 nan 8.190 nan 0.000 0.426 190 V N 5.825 125.703 119.914 -0.061 0.000 2.326 190 V HA 0.482 4.604 4.120 0.002 0.000 0.281 190 V C -0.145 175.938 176.094 -0.019 0.000 1.015 190 V CA -0.262 62.008 62.300 -0.050 0.000 0.823 190 V CB 1.379 33.159 31.823 -0.071 0.000 1.009 190 V HN 0.894 nan 8.190 nan 0.000 0.436 191 M N 5.384 124.977 119.600 -0.012 0.000 2.294 191 M HA 0.565 5.047 4.480 0.002 0.000 0.335 191 M C -0.676 175.640 176.300 0.026 0.000 1.079 191 M CA -0.549 54.754 55.300 0.004 0.000 0.982 191 M CB 1.299 33.889 32.600 -0.018 0.000 1.651 191 M HN 0.363 nan 8.290 nan 0.000 0.437 192 K N 5.310 125.735 120.400 0.042 0.000 2.263 192 K HA 0.410 4.731 4.320 0.002 0.000 0.272 192 K C -1.134 175.500 176.600 0.058 0.000 1.033 192 K CA -0.324 55.997 56.287 0.057 0.000 0.884 192 K CB 0.876 33.420 32.500 0.073 0.000 1.107 192 K HN 0.692 nan 8.250 nan 0.000 0.460 193 V N 0.836 120.789 119.914 0.065 0.000 2.863 193 V HA 0.661 4.782 4.120 0.002 0.000 0.307 193 V C 0.391 176.537 176.094 0.087 0.000 1.061 193 V CA -1.186 61.157 62.300 0.072 0.000 1.024 193 V CB 1.166 33.039 31.823 0.083 0.000 1.049 193 V HN 0.717 nan 8.190 nan 0.000 0.471 194 A N 2.318 125.203 122.820 0.109 0.000 2.477 194 A HA 0.269 4.591 4.320 0.002 0.000 0.246 194 A C 1.243 178.907 177.584 0.134 0.000 1.078 194 A CA 0.351 52.480 52.037 0.155 0.000 0.770 194 A CB -0.146 19.012 19.000 0.264 0.000 1.011 194 A HN 1.175 nan 8.150 nan 0.000 0.494 195 E N 1.758 121.994 120.200 0.061 0.000 2.265 195 E HA -0.281 4.070 4.350 0.002 0.000 0.196 195 E C 1.025 177.709 176.600 0.140 0.000 0.996 195 E CA 1.653 58.030 56.400 -0.038 0.000 0.832 195 E CB -0.180 29.334 29.700 -0.310 0.000 0.756 195 E HN 0.822 nan 8.360 nan 0.000 0.491 196 Q N 0.667 120.523 119.800 0.093 0.000 2.245 196 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 196 Q C 0.599 176.639 176.000 0.066 0.000 0.955 196 Q CA 1.623 57.438 55.803 0.020 0.000 0.870 196 Q CB 0.681 29.299 28.738 -0.199 0.000 0.945 196 Q HN 0.436 nan 8.270 nan 0.000 0.461 197 T N -3.698 110.932 114.554 0.128 0.000 3.583 197 T HA 0.345 4.696 4.350 0.002 0.000 0.266 197 T C -2.672 172.096 174.700 0.114 0.000 1.296 197 T CA -1.366 60.799 62.100 0.109 0.000 1.668 197 T CB 1.104 70.048 68.868 0.126 0.000 0.832 197 T HN -0.100 nan 8.240 nan 0.000 0.649 198 P HA 0.343 nan 4.420 nan 0.000 0.259 198 P C 1.479 178.838 177.300 0.097 0.000 1.233 198 P CA -0.248 62.927 63.100 0.125 0.000 0.827 198 P CB 0.374 32.179 31.700 0.174 0.000 1.154 199 L N 0.015 121.281 121.223 0.072 0.000 2.023 199 L HA -0.099 4.242 4.340 0.002 0.000 0.205 199 L C 2.538 179.476 176.870 0.112 0.000 1.073 199 L CA 2.370 57.250 54.840 0.067 0.000 0.745 199 L CB -1.760 40.312 42.059 0.023 0.000 0.900 199 L HN 0.084 nan 8.230 nan 0.000 0.435 200 T N -2.149 112.458 114.554 0.089 0.000 2.788 200 T HA -0.134 4.217 4.350 0.002 0.000 0.268 200 T C 1.923 176.717 174.700 0.157 0.000 1.044 200 T CA 0.990 63.162 62.100 0.120 0.000 1.139 200 T CB -0.393 68.510 68.868 0.060 0.000 0.867 200 T HN 0.305 nan 8.240 nan 0.000 0.454 201 A N 1.558 124.441 122.820 0.106 0.000 1.930 201 A HA 0.206 4.527 4.320 0.002 0.000 0.217 201 A C 2.431 180.062 177.584 0.079 0.000 1.175 201 A CA 1.153 53.232 52.037 0.070 0.000 0.627 201 A CB -0.824 18.204 19.000 0.048 0.000 0.815 201 A HN 0.544 nan 8.150 nan 0.000 0.443 202 L N -2.332 118.982 121.223 0.152 0.000 2.093 202 L HA -0.151 4.191 4.340 0.002 0.000 0.208 202 L C 2.549 179.600 176.870 0.303 0.000 1.085 202 L CA 1.459 56.451 54.840 0.254 0.000 0.755 202 L CB -0.579 41.641 42.059 0.269 0.000 0.904 202 L HN 0.565 nan 8.230 nan 0.000 0.435 203 Y N 0.249 120.646 120.300 0.161 0.000 2.224 203 Y HA -0.212 4.339 4.550 0.002 0.000 0.289 203 Y C 2.376 178.352 175.900 0.126 0.000 1.146 203 Y CA 1.365 59.578 58.100 0.188 0.000 1.182 203 Y CB -0.170 38.447 38.460 0.262 0.000 0.983 203 Y HN -0.164 nan 8.280 nan 0.000 0.524 204 V N 0.210 120.179 119.914 0.093 0.000 2.490 204 V HA -0.319 3.803 4.120 0.002 0.000 0.250 204 V C 2.580 178.543 176.094 -0.219 0.000 1.061 204 V CA 1.622 63.895 62.300 -0.046 0.000 1.064 204 V CB -1.395 30.427 31.823 -0.002 0.000 0.670 204 V HN 0.568 nan 8.190 nan 0.000 0.461 205 A N 0.115 122.743 122.820 -0.320 0.000 1.969 205 A HA -0.238 4.084 4.320 0.002 0.000 0.218 205 A C 2.046 179.245 177.584 -0.641 0.000 1.169 205 A CA 2.039 53.593 52.037 -0.806 0.000 0.635 205 A CB -0.710 17.438 19.000 -1.420 0.000 0.810 205 A HN 0.570 nan 8.150 nan 0.000 0.445 206 N N -0.113 118.474 118.700 -0.189 0.000 2.244 206 N HA -0.038 4.703 4.740 0.002 0.000 0.183 206 N C 1.469 176.908 175.510 -0.118 0.000 1.016 206 N CA 1.131 54.192 53.050 0.018 0.000 0.866 206 N CB -0.308 38.188 38.487 0.014 0.000 0.980 206 N HN 0.508 nan 8.380 nan 0.000 0.430 207 L N -0.388 120.699 121.223 -0.227 0.000 2.240 207 L HA 0.031 4.373 4.340 0.002 0.000 0.211 207 L C 1.899 178.744 176.870 -0.042 0.000 1.106 207 L CA 0.456 55.215 54.840 -0.135 0.000 0.793 207 L CB -0.215 41.770 42.059 -0.124 0.000 0.927 207 L HN 0.176 nan 8.230 nan 0.000 0.446 208 I N 0.165 120.670 120.570 -0.108 0.000 2.226 208 I HA -0.308 3.863 4.170 0.002 0.000 0.245 208 I C 2.728 178.921 176.117 0.126 0.000 1.100 208 I CA 1.336 62.594 61.300 -0.069 0.000 1.374 208 I CB -0.239 37.571 38.000 -0.316 0.000 1.057 208 I HN 0.244 nan 8.210 nan 0.000 0.413 209 K N 1.153 121.619 120.400 0.111 0.000 2.026 209 K HA -0.274 4.047 4.320 0.002 0.000 0.208 209 K C 2.105 178.778 176.600 0.121 0.000 1.048 209 K CA 1.890 58.276 56.287 0.164 0.000 0.929 209 K CB -0.120 32.500 32.500 0.200 0.000 0.713 209 K HN 0.271 nan 8.250 nan 0.000 0.439 210 E N -0.170 120.079 120.200 0.083 0.000 2.110 210 E HA -0.192 4.159 4.350 0.002 0.000 0.193 210 E C 1.711 178.360 176.600 0.081 0.000 0.988 210 E CA 1.072 57.510 56.400 0.062 0.000 0.804 210 E CB -0.124 29.590 29.700 0.024 0.000 0.745 210 E HN 0.448 nan 8.360 nan 0.000 0.458 211 A N -0.046 122.849 122.820 0.126 0.000 1.969 211 A HA 0.042 4.364 4.320 0.002 0.000 0.218 211 A C 1.895 179.528 177.584 0.082 0.000 1.169 211 A CA 1.549 53.670 52.037 0.140 0.000 0.635 211 A CB -0.416 18.750 19.000 0.275 0.000 0.810 211 A HN 0.549 nan 8.150 nan 0.000 0.445 212 G N -3.011 105.864 108.800 0.126 0.000 2.164 212 G HA2 -0.122 3.839 3.960 0.002 0.000 0.154 212 G HA3 -0.122 3.839 3.960 0.002 0.000 0.154 212 G C -0.084 174.841 174.900 0.042 0.000 1.014 212 G CA -0.291 44.844 45.100 0.059 0.000 0.683 212 G HN 0.244 nan 8.290 nan 0.000 0.500 213 F N 1.876 121.847 119.950 0.036 0.000 2.543 213 F HA 0.392 4.920 4.527 0.002 0.000 0.375 213 F C -1.185 174.603 175.800 -0.021 0.000 1.075 213 F CA -1.436 56.559 58.000 -0.008 0.000 1.225 213 F CB 0.409 39.334 39.000 -0.126 0.000 1.099 213 F HN -0.096 nan 8.300 nan 0.000 0.561 214 P HA -0.018 nan 4.420 nan 0.000 0.265 214 P C -2.413 174.900 177.300 0.021 0.000 1.187 214 P CA -0.782 62.376 63.100 0.096 0.000 0.766 214 P CB -0.211 31.586 31.700 0.162 0.000 0.820 215 P HA -0.026 nan 4.420 nan 0.000 0.265 215 P C 0.909 178.163 177.300 -0.076 0.000 1.193 215 P CA 0.987 64.049 63.100 -0.063 0.000 0.765 215 P CB 0.262 31.922 31.700 -0.068 0.000 0.823 216 G N 1.497 110.226 108.800 -0.119 0.000 2.199 216 G HA2 -0.296 3.666 3.960 0.002 0.000 0.254 216 G HA3 -0.296 3.666 3.960 0.002 0.000 0.254 216 G C 0.857 175.682 174.900 -0.126 0.000 0.982 216 G CA 0.180 45.214 45.100 -0.110 0.000 0.632 216 G HN 0.388 nan 8.290 nan 0.000 0.529 217 V N -0.159 119.640 119.914 -0.192 0.000 2.379 217 V HA 0.098 4.219 4.120 0.002 0.000 0.245 217 V C 1.431 177.345 176.094 -0.298 0.000 1.044 217 V CA 1.957 64.032 62.300 -0.376 0.000 1.036 217 V CB 0.203 31.600 31.823 -0.709 0.000 0.664 217 V HN 0.378 nan 8.190 nan 0.000 0.453 218 V N 1.775 121.566 119.914 -0.204 0.000 2.444 218 V HA 0.471 4.592 4.120 0.002 0.000 0.294 218 V C -0.791 175.317 176.094 0.023 0.000 1.022 218 V CA -0.770 61.443 62.300 -0.144 0.000 0.850 218 V CB 1.639 33.316 31.823 -0.243 0.000 0.992 218 V HN 0.422 nan 8.190 nan 0.000 0.426 219 N N 5.408 124.106 118.700 -0.002 0.000 2.314 219 N HA 0.641 5.382 4.740 0.002 0.000 0.294 219 N C -1.193 174.348 175.510 0.051 0.000 1.029 219 N CA -0.427 52.655 53.050 0.054 0.000 0.845 219 N CB 3.033 41.486 38.487 -0.055 0.000 1.321 219 N HN 0.501 nan 8.380 nan 0.000 0.481 220 I N 1.634 122.277 120.570 0.122 0.000 2.418 220 I HA 0.321 4.492 4.170 0.002 0.000 0.287 220 I C -0.492 175.691 176.117 0.111 0.000 1.008 220 I CA -0.979 60.368 61.300 0.079 0.000 1.104 220 I CB 2.008 40.032 38.000 0.039 0.000 1.264 220 I HN 0.029 nan 8.210 nan 0.000 0.438 221 V N 7.759 127.721 119.914 0.080 0.000 2.304 221 V HA 0.321 4.442 4.120 0.002 0.000 0.278 221 V C -2.318 173.835 176.094 0.100 0.000 1.018 221 V CA -1.726 60.627 62.300 0.088 0.000 0.814 221 V CB 1.207 33.062 31.823 0.054 0.000 1.021 221 V HN 0.550 nan 8.190 nan 0.000 0.440 222 P HA 0.627 nan 4.420 nan 0.000 0.275 222 P C 0.420 177.795 177.300 0.125 0.000 1.228 222 P CA 0.362 63.562 63.100 0.168 0.000 0.786 222 P CB 1.453 33.288 31.700 0.225 0.000 0.927 223 G N 0.362 109.130 108.800 -0.053 0.000 2.404 223 G HA2 0.325 4.287 3.960 0.002 0.000 0.253 223 G HA3 0.325 4.287 3.960 0.002 0.000 0.253 223 G C -1.802 172.673 174.900 -0.709 0.000 1.253 223 G CA -0.619 44.224 45.100 -0.429 0.000 0.917 223 G HN 0.247 nan 8.290 nan 0.000 0.480 224 F N 0.514 120.373 119.950 -0.152 0.000 2.497 224 F HA 0.639 5.167 4.527 0.002 0.000 0.331 224 F C 1.627 177.402 175.800 -0.042 0.000 1.060 224 F CA 0.322 58.236 58.000 -0.143 0.000 0.989 224 F CB 1.641 40.551 39.000 -0.149 0.000 1.245 224 F HN 0.680 nan 8.300 nan 0.000 0.486 225 G N 0.822 109.745 108.800 0.205 0.000 2.414 225 G HA2 -0.116 3.845 3.960 0.002 0.000 0.215 225 G HA3 -0.116 3.845 3.960 0.002 0.000 0.215 225 G C -0.863 174.097 174.900 0.099 0.000 1.188 225 G CA 0.558 45.740 45.100 0.138 0.000 0.783 225 G HN 0.518 nan 8.290 nan 0.000 0.537 226 P HA -0.039 nan 4.420 nan 0.000 0.226 226 P C 1.603 178.936 177.300 0.055 0.000 1.153 226 P CA 2.033 65.158 63.100 0.041 0.000 0.777 226 P CB 0.049 31.755 31.700 0.009 0.000 0.794 227 T N -2.837 111.774 114.554 0.096 0.000 3.395 227 T HA 0.338 4.689 4.350 0.002 0.000 0.230 227 T C 2.093 176.844 174.700 0.085 0.000 0.958 227 T CA 0.720 62.878 62.100 0.096 0.000 1.377 227 T CB -1.111 67.843 68.868 0.142 0.000 1.124 227 T HN -0.068 nan 8.240 nan 0.000 0.425 228 A N 1.719 124.593 122.820 0.091 0.000 1.877 228 A HA 0.271 4.592 4.320 0.002 0.000 0.216 228 A C 2.669 180.297 177.584 0.073 0.000 1.186 228 A CA 1.922 54.003 52.037 0.072 0.000 0.620 228 A CB -1.740 17.291 19.000 0.053 0.000 0.822 228 A HN 0.710 nan 8.150 nan 0.000 0.443 229 G N -0.597 108.252 108.800 0.082 0.000 2.422 229 G HA2 0.003 3.964 3.960 0.002 0.000 0.218 229 G HA3 0.003 3.964 3.960 0.002 0.000 0.218 229 G C 1.690 176.627 174.900 0.062 0.000 1.146 229 G CA 1.458 46.612 45.100 0.089 0.000 0.769 229 G HN 0.814 nan 8.290 nan 0.000 0.547 230 A N 0.943 123.791 122.820 0.047 0.000 1.968 230 A HA 0.404 4.725 4.320 0.002 0.000 0.217 230 A C 2.764 180.369 177.584 0.036 0.000 1.169 230 A CA 1.897 53.948 52.037 0.023 0.000 0.638 230 A CB -0.583 18.426 19.000 0.014 0.000 0.812 230 A HN 0.698 nan 8.150 nan 0.000 0.446 231 A N 0.165 123.018 122.820 0.056 0.000 1.930 231 A HA -0.050 4.271 4.320 0.002 0.000 0.217 231 A C 2.084 179.737 177.584 0.117 0.000 1.175 231 A CA 1.416 53.499 52.037 0.077 0.000 0.627 231 A CB -0.561 18.492 19.000 0.088 0.000 0.815 231 A HN 0.497 nan 8.150 nan 0.000 0.443 232 I N -0.236 120.390 120.570 0.094 0.000 2.142 232 I HA -0.278 3.893 4.170 0.002 0.000 0.240 232 I C 2.963 179.130 176.117 0.083 0.000 1.078 232 I CA 1.193 62.544 61.300 0.084 0.000 1.343 232 I CB -0.454 37.581 38.000 0.058 0.000 1.046 232 I HN 0.347 nan 8.210 nan 0.000 0.405 233 A N -0.305 122.548 122.820 0.055 0.000 2.019 233 A HA -0.151 4.170 4.320 0.002 0.000 0.219 233 A C 2.340 179.942 177.584 0.030 0.000 1.164 233 A CA 1.969 54.023 52.037 0.028 0.000 0.644 233 A CB -0.453 18.541 19.000 -0.010 0.000 0.805 233 A HN 0.393 nan 8.150 nan 0.000 0.449 234 S N -1.200 114.524 115.700 0.040 0.000 2.556 234 S HA 0.083 4.554 4.470 0.002 0.000 0.216 234 S C 0.581 175.197 174.600 0.027 0.000 0.970 234 S CA -0.526 57.685 58.200 0.018 0.000 0.912 234 S CB -0.237 62.961 63.200 -0.004 0.000 0.790 234 S HN 0.674 nan 8.310 nan 0.000 0.504 235 H N 2.849 121.916 119.070 -0.006 0.000 2.848 235 H HA 0.040 4.597 4.556 0.002 0.000 0.341 235 H C 1.179 176.503 175.328 -0.007 0.000 1.060 235 H CA 0.734 56.780 56.048 -0.004 0.000 1.444 235 H CB 0.754 30.514 29.762 -0.003 0.000 1.446 235 H HN 0.463 nan 8.280 nan 0.000 0.583 236 E N 2.033 122.233 120.200 0.000 0.000 2.481 236 E HA -0.087 4.264 4.350 0.002 0.000 0.195 236 E C 0.164 176.860 176.600 0.161 0.000 1.047 236 E CA 0.510 56.941 56.400 0.052 0.000 0.867 236 E CB 0.352 30.029 29.700 -0.037 0.000 0.858 236 E HN 0.399 nan 8.360 nan 0.000 0.513 237 D N 0.529 121.171 120.400 0.403 0.000 2.501 237 D HA 0.117 4.758 4.640 0.002 0.000 0.224 237 D C -0.994 175.337 176.300 0.053 0.000 1.202 237 D CA -0.158 53.962 54.000 0.199 0.000 0.829 237 D CB 0.957 41.871 40.800 0.190 0.000 1.023 237 D HN -0.071 nan 8.370 nan 0.000 0.499 238 V N 1.468 121.422 119.914 0.066 0.000 2.407 238 V HA 0.191 4.312 4.120 0.002 0.000 0.278 238 V C 0.735 176.820 176.094 -0.014 0.000 1.037 238 V CA -0.440 61.844 62.300 -0.027 0.000 0.900 238 V CB 1.786 33.598 31.823 -0.019 0.000 0.983 238 V HN 0.074 nan 8.190 nan 0.000 0.459 239 D N 2.773 123.143 120.400 -0.050 0.000 2.305 239 D HA 0.072 4.713 4.640 0.002 0.000 0.206 239 D C 0.729 177.001 176.300 -0.047 0.000 0.974 239 D CA 0.767 54.738 54.000 -0.048 0.000 0.871 239 D CB 0.680 41.432 40.800 -0.080 0.000 0.947 239 D HN 0.395 nan 8.370 nan 0.000 0.516 240 K N 0.640 121.012 120.400 -0.047 0.000 2.542 240 K HA 0.358 4.680 4.320 0.002 0.000 0.259 240 K C -2.035 174.548 176.600 -0.028 0.000 0.932 240 K CA -0.501 55.754 56.287 -0.055 0.000 0.820 240 K CB 2.654 35.099 32.500 -0.091 0.000 1.345 240 K HN -0.273 nan 8.250 nan 0.000 0.432 241 V N 1.686 121.587 119.914 -0.022 0.000 2.638 241 V HA 0.678 4.799 4.120 0.002 0.000 0.306 241 V C -0.803 175.311 176.094 0.034 0.000 1.052 241 V CA -0.859 61.453 62.300 0.020 0.000 0.885 241 V CB 1.603 33.445 31.823 0.032 0.000 0.999 241 V HN 0.854 nan 8.190 nan 0.000 0.424 242 A N 4.960 127.828 122.820 0.080 0.000 2.319 242 A HA 0.868 5.189 4.320 0.002 0.000 0.310 242 A C -1.297 176.395 177.584 0.181 0.000 1.152 242 A CA -0.380 51.719 52.037 0.104 0.000 0.783 242 A CB 0.838 19.902 19.000 0.107 0.000 1.184 242 A HN 0.842 nan 8.150 nan 0.000 0.474 243 F N 2.251 122.220 119.950 0.031 0.000 2.520 243 F HA 0.727 5.255 4.527 0.002 0.000 0.322 243 F C -0.345 175.482 175.800 0.045 0.000 1.103 243 F CA -0.030 57.991 58.000 0.034 0.000 0.926 243 F CB 2.294 41.306 39.000 0.020 0.000 1.154 243 F HN 0.424 nan 8.300 nan 0.000 0.453 244 T N 4.343 118.376 114.554 -0.868 0.000 2.841 244 T HA 0.815 5.166 4.350 0.002 0.000 0.285 244 T C -0.202 173.833 174.700 -1.108 0.000 0.991 244 T CA -0.317 61.375 62.100 -0.679 0.000 0.966 244 T CB 1.280 69.995 68.868 -0.255 0.000 0.962 244 T HN 1.134 nan 8.240 nan 0.000 0.438 245 G N 1.741 110.127 108.800 -0.691 0.000 2.399 245 G HA2 0.439 4.401 3.960 0.002 0.000 0.256 245 G HA3 0.439 4.401 3.960 0.002 0.000 0.256 245 G C -0.549 174.310 174.900 -0.067 0.000 1.236 245 G CA -0.291 44.555 45.100 -0.423 0.000 0.914 245 G HN 0.984 nan 8.290 nan 0.000 0.482 246 S N -0.508 115.222 115.700 0.051 0.000 2.584 246 S HA 0.400 4.871 4.470 0.002 0.000 0.270 246 S C 1.364 176.086 174.600 0.204 0.000 1.346 246 S CA 1.062 59.305 58.200 0.072 0.000 1.018 246 S CB 1.224 64.457 63.200 0.055 0.000 0.899 246 S HN 0.870 nan 8.310 nan 0.000 0.542 247 T N 1.642 116.305 114.554 0.182 0.000 2.821 247 T HA -0.099 4.252 4.350 0.002 0.000 0.267 247 T C 1.610 176.375 174.700 0.108 0.000 1.046 247 T CA 1.738 63.949 62.100 0.184 0.000 1.139 247 T CB -0.486 68.517 68.868 0.226 0.000 0.871 247 T HN 0.764 nan 8.240 nan 0.000 0.454 248 E N 0.855 121.111 120.200 0.093 0.000 2.048 248 E HA -0.140 4.211 4.350 0.002 0.000 0.202 248 E C 2.121 178.722 176.600 0.002 0.000 1.021 248 E CA 1.200 57.627 56.400 0.045 0.000 0.825 248 E CB -0.229 29.501 29.700 0.051 0.000 0.756 248 E HN 0.351 nan 8.360 nan 0.000 0.454 249 I N 0.864 121.442 120.570 0.014 0.000 2.439 249 I HA -0.094 4.077 4.170 0.002 0.000 0.251 249 I C 2.519 178.410 176.117 -0.376 0.000 1.139 249 I CA 1.164 62.397 61.300 -0.111 0.000 1.438 249 I CB -1.695 36.309 38.000 0.007 0.000 1.085 249 I HN 0.155 nan 8.210 nan 0.000 0.427 250 G N 1.869 110.523 108.800 -0.242 0.000 2.469 250 G HA2 -0.248 3.714 3.960 0.002 0.000 0.220 250 G HA3 -0.248 3.714 3.960 0.002 0.000 0.220 250 G C 1.788 176.565 174.900 -0.204 0.000 1.136 250 G CA 0.377 45.311 45.100 -0.276 0.000 0.759 250 G HN 0.306 nan 8.290 nan 0.000 0.562 251 R N 0.253 120.682 120.500 -0.119 0.000 2.066 251 R HA -0.007 4.334 4.340 0.002 0.000 0.232 251 R C 2.636 178.866 176.300 -0.116 0.000 1.131 251 R CA 1.177 57.224 56.100 -0.089 0.000 0.955 251 R CB -1.329 28.939 30.300 -0.053 0.000 0.851 251 R HN 0.350 nan 8.270 nan 0.000 0.432 252 V N 2.398 122.229 119.914 -0.139 0.000 2.324 252 V HA -0.250 3.871 4.120 0.002 0.000 0.250 252 V C 2.585 178.582 176.094 -0.161 0.000 1.060 252 V CA 1.627 63.847 62.300 -0.133 0.000 1.042 252 V CB -0.542 31.201 31.823 -0.134 0.000 0.650 252 V HN 0.153 nan 8.190 nan 0.000 0.450 253 I N -0.116 120.296 120.570 -0.264 0.000 2.179 253 I HA -0.273 3.898 4.170 0.002 0.000 0.242 253 I C 2.575 178.604 176.117 -0.146 0.000 1.088 253 I CA 1.910 63.056 61.300 -0.258 0.000 1.357 253 I CB -1.207 36.513 38.000 -0.467 0.000 1.051 253 I HN 0.447 nan 8.210 nan 0.000 0.409 254 Q N 0.490 120.212 119.800 -0.131 0.000 2.224 254 Q HA -0.124 4.217 4.340 0.002 0.000 0.203 254 Q C 2.273 178.236 176.000 -0.062 0.000 0.970 254 Q CA 1.132 56.889 55.803 -0.077 0.000 0.865 254 Q CB 0.315 29.017 28.738 -0.061 0.000 0.922 254 Q HN 0.345 nan 8.270 nan 0.000 0.445 255 V N 0.265 120.138 119.914 -0.068 0.000 2.302 255 V HA -0.162 3.959 4.120 0.002 0.000 0.243 255 V C 2.276 178.342 176.094 -0.047 0.000 1.036 255 V CA 1.603 63.871 62.300 -0.053 0.000 1.020 255 V CB -0.876 30.916 31.823 -0.052 0.000 0.657 255 V HN 0.447 nan 8.190 nan 0.000 0.453 256 A N 0.187 122.974 122.820 -0.055 0.000 1.933 256 A HA -0.096 4.225 4.320 0.002 0.000 0.218 256 A C 2.250 179.814 177.584 -0.034 0.000 1.175 256 A CA 1.984 53.995 52.037 -0.043 0.000 0.628 256 A CB -0.670 18.302 19.000 -0.047 0.000 0.814 256 A HN 0.590 nan 8.150 nan 0.000 0.444 257 A N -1.156 121.640 122.820 -0.039 0.000 2.206 257 A HA 0.341 4.662 4.320 0.002 0.000 0.211 257 A C 1.954 179.524 177.584 -0.025 0.000 1.158 257 A CA 1.316 53.337 52.037 -0.027 0.000 0.761 257 A CB -0.608 18.374 19.000 -0.030 0.000 0.801 257 A HN 0.669 nan 8.150 nan 0.000 0.473 258 G N -1.625 107.158 108.800 -0.029 0.000 2.784 258 G HA2 0.164 4.126 3.960 0.002 0.000 0.208 258 G HA3 0.164 4.126 3.960 0.002 0.000 0.208 258 G C 1.043 175.930 174.900 -0.023 0.000 1.120 258 G CA 0.770 45.854 45.100 -0.026 0.000 0.774 258 G HN 0.410 nan 8.290 nan 0.000 0.528 259 S N 0.779 116.465 115.700 -0.024 0.000 2.614 259 S HA 0.203 4.674 4.470 0.002 0.000 0.230 259 S C 1.643 176.230 174.600 -0.020 0.000 0.952 259 S CA 0.350 58.536 58.200 -0.022 0.000 0.949 259 S CB 0.255 63.440 63.200 -0.024 0.000 0.786 259 S HN 0.510 nan 8.310 nan 0.000 0.478 260 S N 2.531 118.220 115.700 -0.017 0.000 3.128 260 S HA 0.153 4.624 4.470 0.002 0.000 0.171 260 S C 0.739 175.333 174.600 -0.010 0.000 0.707 260 S CA -0.093 58.099 58.200 -0.014 0.000 0.851 260 S CB -0.260 62.935 63.200 -0.008 0.000 0.872 260 S HN 0.458 nan 8.310 nan 0.000 0.724 261 N N 1.244 119.942 118.700 -0.003 0.000 2.305 261 N HA 0.300 5.041 4.740 0.002 0.000 0.248 261 N C 0.088 175.596 175.510 -0.004 0.000 1.290 261 N CA -0.120 52.930 53.050 0.000 0.000 0.873 261 N CB -0.234 38.260 38.487 0.012 0.000 1.261 261 N HN 0.572 nan 8.380 nan 0.000 0.504 262 L N -0.428 120.790 121.223 -0.010 0.000 4.232 262 L HA -0.311 4.030 4.340 0.002 0.000 0.415 262 L C 0.086 176.946 176.870 -0.016 0.000 1.168 262 L CA 0.878 55.709 54.840 -0.015 0.000 0.966 262 L CB -1.814 40.236 42.059 -0.014 0.000 2.052 262 L HN 0.450 nan 8.230 nan 0.000 0.887 263 K N 0.768 121.160 120.400 -0.013 0.000 2.440 263 K HA 0.249 4.570 4.320 0.002 0.000 0.270 263 K C 0.539 177.121 176.600 -0.029 0.000 0.980 263 K CA -0.447 55.829 56.287 -0.018 0.000 0.953 263 K CB 0.623 33.117 32.500 -0.010 0.000 0.925 263 K HN 0.158 nan 8.250 nan 0.000 0.497 264 R N 1.225 121.700 120.500 -0.042 0.000 2.543 264 R HA 0.162 4.503 4.340 0.002 0.000 0.277 264 R C -1.127 175.139 176.300 -0.057 0.000 1.074 264 R CA -0.405 55.660 56.100 -0.058 0.000 1.076 264 R CB 0.677 30.928 30.300 -0.082 0.000 0.993 264 R HN 0.514 nan 8.270 nan 0.000 0.459 265 V N 3.445 123.329 119.914 -0.051 0.000 2.577 265 V HA 0.323 4.444 4.120 0.002 0.000 0.303 265 V C -0.414 175.660 176.094 -0.032 0.000 1.042 265 V CA -0.777 61.503 62.300 -0.033 0.000 0.872 265 V CB 2.000 33.810 31.823 -0.021 0.000 0.998 265 V HN 0.992 nan 8.190 nan 0.000 0.423 266 T N 3.329 117.872 114.554 -0.019 0.000 2.841 266 T HA 0.861 5.212 4.350 0.002 0.000 0.283 266 T C -0.894 173.847 174.700 0.069 0.000 1.000 266 T CA -0.683 61.415 62.100 -0.004 0.000 0.977 266 T CB 1.665 70.504 68.868 -0.048 0.000 0.979 266 T HN 0.364 nan 8.240 nan 0.000 0.446 267 L N 1.755 123.028 121.223 0.083 0.000 2.381 267 L HA 0.669 5.010 4.340 0.002 0.000 0.268 267 L C -0.247 176.695 176.870 0.119 0.000 0.997 267 L CA -0.937 53.999 54.840 0.159 0.000 0.818 267 L CB 2.242 44.404 42.059 0.173 0.000 1.310 267 L HN 0.620 nan 8.230 nan 0.000 0.416 268 E N 3.775 124.050 120.200 0.126 0.000 2.267 268 E HA 0.516 4.867 4.350 0.002 0.000 0.248 268 E C -1.234 175.420 176.600 0.090 0.000 0.899 268 E CA -0.219 56.236 56.400 0.093 0.000 0.764 268 E CB 1.453 31.221 29.700 0.113 0.000 1.227 268 E HN 0.473 nan 8.360 nan 0.000 0.421 269 L N 0.635 121.930 121.223 0.119 0.000 2.464 269 L HA 0.685 5.026 4.340 0.002 0.000 0.264 269 L C 1.313 178.249 176.870 0.110 0.000 1.062 269 L CA -1.258 53.669 54.840 0.145 0.000 0.935 269 L CB 0.317 42.500 42.059 0.207 0.000 1.603 269 L HN 0.417 nan 8.230 nan 0.000 0.528 270 G N -1.350 107.517 108.800 0.110 0.000 2.683 270 G HA2 0.482 4.443 3.960 0.002 0.000 0.260 270 G HA3 0.482 4.443 3.960 0.002 0.000 0.260 270 G C -0.391 174.270 174.900 -0.398 0.000 1.238 270 G CA 0.330 45.371 45.100 -0.098 0.000 0.934 270 G HN 0.824 nan 8.290 nan 0.000 0.534 271 G N -1.764 106.598 108.800 -0.729 0.000 2.684 271 G HA2 0.512 4.473 3.960 0.002 0.000 0.290 271 G HA3 0.512 4.473 3.960 0.002 0.000 0.290 271 G C -1.248 173.252 174.900 -0.666 0.000 1.425 271 G CA -0.629 44.037 45.100 -0.723 0.000 0.822 271 G HN 0.577 nan 8.290 nan 0.000 0.482 272 K N 0.537 120.798 120.400 -0.232 0.000 3.207 272 K HA 0.421 4.742 4.320 0.002 0.000 0.166 272 K C -0.175 176.477 176.600 0.087 0.000 1.079 272 K CA -0.335 55.942 56.287 -0.016 0.000 0.818 272 K CB 0.252 32.840 32.500 0.148 0.000 0.967 272 K HN 0.390 nan 8.250 nan 0.000 0.594 273 S N 3.087 118.846 115.700 0.098 0.000 2.516 273 S HA 0.230 4.701 4.470 0.002 0.000 0.282 273 S C -2.443 172.286 174.600 0.216 0.000 1.286 273 S CA -0.776 57.529 58.200 0.175 0.000 1.066 273 S CB 0.474 63.831 63.200 0.263 0.000 0.884 273 S HN 0.312 nan 8.310 nan 0.000 0.491 274 P HA 0.219 nan 4.420 nan 0.000 0.282 274 P C -0.769 176.729 177.300 0.330 0.000 1.262 274 P CA -0.421 62.870 63.100 0.319 0.000 0.773 274 P CB 0.228 32.091 31.700 0.271 0.000 0.879 275 N N 3.867 122.758 118.700 0.318 0.000 2.501 275 N HA 0.327 5.068 4.740 0.002 0.000 0.245 275 N C -0.866 174.810 175.510 0.276 0.000 0.974 275 N CA -0.544 52.696 53.050 0.316 0.000 0.941 275 N CB 0.370 38.938 38.487 0.135 0.000 1.122 275 N HN 0.279 nan 8.380 nan 0.000 0.507 276 I N 4.770 125.516 120.570 0.293 0.000 2.312 276 I HA 0.292 4.464 4.170 0.002 0.000 0.290 276 I C -0.205 176.083 176.117 0.285 0.000 1.008 276 I CA -0.742 60.695 61.300 0.228 0.000 1.226 276 I CB 1.235 39.269 38.000 0.056 0.000 1.371 276 I HN 0.379 nan 8.210 nan 0.000 0.468 277 I N 7.005 127.729 120.570 0.258 0.000 2.330 277 I HA 0.307 4.478 4.170 0.002 0.000 0.286 277 I C 0.204 176.505 176.117 0.308 0.000 1.025 277 I CA -0.487 60.935 61.300 0.202 0.000 1.197 277 I CB 0.856 38.776 38.000 -0.133 0.000 1.358 277 I HN 0.477 nan 8.210 nan 0.000 0.467 278 M N 3.685 123.479 119.600 0.323 0.000 2.228 278 M HA 0.131 4.612 4.480 0.002 0.000 0.326 278 M C 1.700 178.111 176.300 0.185 0.000 1.122 278 M CA 0.011 55.488 55.300 0.296 0.000 1.161 278 M CB 0.694 33.448 32.600 0.256 0.000 1.437 278 M HN 0.655 nan 8.290 nan 0.000 0.465 279 S N 0.342 116.115 115.700 0.121 0.000 2.442 279 S HA -0.148 4.323 4.470 0.002 0.000 0.236 279 S C 0.797 175.461 174.600 0.105 0.000 1.007 279 S CA 1.326 59.574 58.200 0.080 0.000 0.965 279 S CB -0.493 62.730 63.200 0.037 0.000 0.773 279 S HN 0.747 nan 8.310 nan 0.000 0.504 280 D N 1.618 122.091 120.400 0.122 0.000 2.342 280 D HA 0.379 5.020 4.640 0.002 0.000 0.221 280 D C 0.576 176.968 176.300 0.153 0.000 1.101 280 D CA 0.081 54.153 54.000 0.119 0.000 0.837 280 D CB -0.327 40.532 40.800 0.099 0.000 0.938 280 D HN 0.504 nan 8.370 nan 0.000 0.508 281 A N 0.532 123.470 122.820 0.198 0.000 2.406 281 A HA 0.130 4.451 4.320 0.002 0.000 0.243 281 A C 0.348 178.080 177.584 0.248 0.000 1.082 281 A CA -0.288 51.910 52.037 0.268 0.000 0.786 281 A CB 0.187 19.391 19.000 0.341 0.000 1.029 281 A HN 0.177 nan 8.150 nan 0.000 0.495 282 D N 1.698 122.277 120.400 0.298 0.000 2.346 282 D HA 0.104 4.745 4.640 0.002 0.000 0.260 282 D C 1.013 177.490 176.300 0.295 0.000 1.252 282 D CA -0.178 53.985 54.000 0.272 0.000 0.895 282 D CB 0.575 41.552 40.800 0.295 0.000 1.097 282 D HN 0.458 nan 8.370 nan 0.000 0.489 283 M N 4.209 123.935 119.600 0.210 0.000 2.065 283 M HA -0.190 4.291 4.480 0.002 0.000 0.259 283 M C 1.196 177.577 176.300 0.134 0.000 1.071 283 M CA 1.683 57.089 55.300 0.176 0.000 1.109 283 M CB -0.381 32.290 32.600 0.119 0.000 1.313 283 M HN 0.320 nan 8.290 nan 0.000 0.408 284 D N -0.742 119.736 120.400 0.130 0.000 2.133 284 D HA -0.271 4.370 4.640 0.002 0.000 0.192 284 D C 1.836 178.242 176.300 0.176 0.000 1.001 284 D CA 1.669 55.735 54.000 0.110 0.000 0.844 284 D CB -0.740 40.136 40.800 0.127 0.000 0.944 284 D HN 0.670 nan 8.370 nan 0.000 0.447 285 W N 1.454 122.798 121.300 0.072 0.000 2.379 285 W HA -0.156 4.506 4.660 0.002 0.000 0.307 285 W C 2.179 178.782 176.519 0.140 0.000 1.200 285 W CA 1.512 58.931 57.345 0.123 0.000 1.297 285 W CB -0.087 29.481 29.460 0.181 0.000 1.140 285 W HN -0.021 nan 8.180 nan 0.000 0.507 286 A N 0.293 123.197 122.820 0.141 0.000 1.933 286 A HA -0.169 4.152 4.320 0.002 0.000 0.218 286 A C 2.020 179.490 177.584 -0.190 0.000 1.175 286 A CA 2.052 53.987 52.037 -0.170 0.000 0.628 286 A CB -1.118 17.948 19.000 0.109 0.000 0.814 286 A HN 0.157 nan 8.150 nan 0.000 0.444 287 V N -0.097 119.712 119.914 -0.175 0.000 2.358 287 V HA -0.209 3.912 4.120 0.002 0.000 0.246 287 V C 2.613 178.557 176.094 -0.251 0.000 1.047 287 V CA 2.383 64.427 62.300 -0.426 0.000 1.035 287 V CB -0.583 30.933 31.823 -0.512 0.000 0.658 287 V HN 0.711 nan 8.190 nan 0.000 0.452 288 E N -0.160 119.920 120.200 -0.200 0.000 2.106 288 E HA -0.190 4.161 4.350 0.002 0.000 0.192 288 E C 2.256 178.768 176.600 -0.146 0.000 0.984 288 E CA 1.215 57.524 56.400 -0.151 0.000 0.806 288 E CB -0.191 29.424 29.700 -0.142 0.000 0.750 288 E HN 0.483 nan 8.360 nan 0.000 0.458 289 Q N -0.408 119.183 119.800 -0.347 0.000 2.123 289 Q HA 0.032 4.373 4.340 0.002 0.000 0.199 289 Q C 2.085 177.990 176.000 -0.158 0.000 0.966 289 Q CA 1.303 56.930 55.803 -0.292 0.000 0.845 289 Q CB -0.285 28.186 28.738 -0.446 0.000 0.907 289 Q HN 0.385 nan 8.270 nan 0.000 0.439 290 A N -0.055 122.633 122.820 -0.220 0.000 1.969 290 A HA -0.204 4.117 4.320 0.002 0.000 0.218 290 A C 1.873 179.432 177.584 -0.042 0.000 1.169 290 A CA 1.737 53.685 52.037 -0.148 0.000 0.635 290 A CB -0.631 18.413 19.000 0.072 0.000 0.810 290 A HN 0.441 nan 8.150 nan 0.000 0.445 291 H N -1.531 117.533 119.070 -0.010 0.000 2.299 291 H HA -0.114 4.443 4.556 0.002 0.000 0.302 291 H C 1.709 177.187 175.328 0.250 0.000 1.078 291 H CA 2.101 58.258 56.048 0.182 0.000 1.323 291 H CB -0.409 29.420 29.762 0.111 0.000 1.381 291 H HN 0.461 nan 8.280 nan 0.000 0.498 292 F N 0.786 120.776 119.950 0.067 0.000 2.095 292 F HA -0.224 4.304 4.527 0.002 0.000 0.298 292 F C 2.515 178.276 175.800 -0.065 0.000 1.104 292 F CA 1.559 59.579 58.000 0.033 0.000 1.232 292 F CB -0.578 38.412 39.000 -0.017 0.000 0.987 292 F HN 0.299 nan 8.300 nan 0.000 0.475 293 A N 0.432 123.065 122.820 -0.312 0.000 1.978 293 A HA -0.171 4.150 4.320 0.002 0.000 0.220 293 A C 2.196 179.457 177.584 -0.538 0.000 1.170 293 A CA 1.796 53.401 52.037 -0.721 0.000 0.636 293 A CB -0.858 17.320 19.000 -1.370 0.000 0.810 293 A HN 0.561 nan 8.150 nan 0.000 0.448 294 L N -2.346 118.606 121.223 -0.452 0.000 2.262 294 L HA 0.212 4.553 4.340 0.002 0.000 0.197 294 L C 1.894 178.442 176.870 -0.538 0.000 1.073 294 L CA 1.456 55.981 54.840 -0.526 0.000 0.800 294 L CB -0.624 41.012 42.059 -0.706 0.000 0.987 294 L HN 0.419 nan 8.230 nan 0.000 0.470 295 F N -0.702 119.061 119.950 -0.312 0.000 2.710 295 F HA -0.007 4.521 4.527 0.002 0.000 0.298 295 F C 1.026 176.706 175.800 -0.200 0.000 1.137 295 F CA -0.322 57.507 58.000 -0.286 0.000 1.444 295 F CB -0.275 38.453 39.000 -0.453 0.000 1.111 295 F HN -0.081 nan 8.300 nan 0.000 0.580 296 F N 2.208 122.032 119.950 -0.208 0.000 2.629 296 F HA -0.036 4.492 4.527 0.002 0.000 0.377 296 F C 1.179 176.889 175.800 -0.151 0.000 1.101 296 F CA -0.020 57.854 58.000 -0.210 0.000 1.301 296 F CB 0.084 38.782 39.000 -0.504 0.000 1.062 296 F HN 0.119 nan 8.300 nan 0.000 0.583 297 N N 3.486 121.609 118.700 -0.962 0.000 2.738 297 N HA -0.285 4.456 4.740 0.002 0.000 0.249 297 N C 0.017 175.294 175.510 -0.388 0.000 1.047 297 N CA 1.300 53.906 53.050 -0.740 0.000 0.707 297 N CB -1.056 36.981 38.487 -0.750 0.000 0.937 297 N HN 0.769 nan 8.380 nan 0.000 0.545 298 Q N -1.993 117.660 119.800 -0.244 0.000 2.468 298 Q HA -0.183 4.158 4.340 0.002 0.000 0.256 298 Q C 1.192 177.122 176.000 -0.117 0.000 0.984 298 Q CA 2.336 58.070 55.803 -0.114 0.000 1.110 298 Q CB -1.800 26.877 28.738 -0.102 0.000 1.527 298 Q HN 1.269 nan 8.270 nan 0.000 0.535 299 G N -1.072 107.620 108.800 -0.180 0.000 2.162 299 G HA2 -0.385 3.576 3.960 0.002 0.000 0.260 299 G HA3 -0.385 3.576 3.960 0.002 0.000 0.260 299 G C 0.075 174.707 174.900 -0.448 0.000 0.976 299 G CA 0.372 45.320 45.100 -0.254 0.000 0.655 299 G HN 0.429 nan 8.290 nan 0.000 0.533 300 Q N 0.101 119.587 119.800 -0.524 0.000 3.150 300 Q HA 0.496 4.837 4.340 0.002 0.000 0.297 300 Q C -0.245 175.199 176.000 -0.926 0.000 1.382 300 Q CA -0.096 55.095 55.803 -1.020 0.000 1.059 300 Q CB 0.277 28.774 28.738 -0.402 0.000 1.559 300 Q HN 0.431 nan 8.270 nan 0.000 0.548 301 C N -0.004 118.833 119.300 -0.771 0.000 2.481 301 C HA 0.190 4.651 4.460 0.002 0.000 0.324 301 C C 1.675 176.661 174.990 -0.005 0.000 1.170 301 C CA -0.713 58.214 59.018 -0.151 0.000 1.361 301 C CB 1.636 29.446 27.740 0.115 0.000 1.977 301 C HN 0.785 nan 8.230 nan 0.000 0.459 302 S N 0.303 116.177 115.700 0.290 0.000 2.419 302 S HA -0.169 4.302 4.470 0.002 0.000 0.235 302 S C 1.274 176.022 174.600 0.246 0.000 1.019 302 S CA 1.700 60.097 58.200 0.327 0.000 0.982 302 S CB -0.581 62.799 63.200 0.300 0.000 0.789 302 S HN 1.043 nan 8.310 nan 0.000 0.490 303 C N 1.345 120.853 119.300 0.345 0.000 2.693 303 C HA 0.799 5.260 4.460 0.002 0.000 0.286 303 C C 1.220 176.462 174.990 0.419 0.000 1.277 303 C CA -1.318 57.957 59.018 0.429 0.000 1.705 303 C CB -2.103 26.052 27.740 0.690 0.000 1.879 303 C HN 0.622 nan 8.230 nan 0.000 0.607 304 A N 1.197 124.154 122.820 0.229 0.000 2.561 304 A HA 0.443 4.764 4.320 0.002 0.000 0.234 304 A C 1.119 178.776 177.584 0.121 0.000 1.055 304 A CA 0.804 52.909 52.037 0.114 0.000 0.756 304 A CB -0.142 18.809 19.000 -0.081 0.000 0.986 304 A HN 1.129 nan 8.150 nan 0.000 0.505 305 G N 1.412 110.170 108.800 -0.070 0.000 2.916 305 G HA2 0.346 4.307 3.960 0.002 0.000 0.280 305 G HA3 0.346 4.307 3.960 0.002 0.000 0.280 305 G C 0.837 175.648 174.900 -0.148 0.000 0.758 305 G CA 0.406 45.430 45.100 -0.126 0.000 1.993 305 G HN 1.227 nan 8.290 nan 0.000 0.564 306 S N 0.895 116.552 115.700 -0.071 0.000 2.577 306 S HA 0.245 4.716 4.470 0.002 0.000 0.219 306 S C 0.878 175.423 174.600 -0.093 0.000 0.962 306 S CA -0.482 57.650 58.200 -0.114 0.000 0.921 306 S CB 0.437 63.576 63.200 -0.101 0.000 0.789 306 S HN 0.395 nan 8.310 nan 0.000 0.497 307 R N 1.802 122.263 120.500 -0.065 0.000 2.607 307 R HA 0.263 4.604 4.340 0.002 0.000 0.278 307 R C -1.236 174.964 176.300 -0.166 0.000 1.637 307 R CA -0.093 55.917 56.100 -0.150 0.000 1.325 307 R CB 1.243 31.503 30.300 -0.067 0.000 1.211 307 R HN 0.182 nan 8.270 nan 0.000 0.565 308 T N 3.570 118.012 114.554 -0.188 0.000 2.738 308 T HA 0.250 4.601 4.350 0.002 0.000 0.294 308 T C -0.110 174.491 174.700 -0.165 0.000 0.914 308 T CA 0.115 62.147 62.100 -0.113 0.000 1.052 308 T CB -0.082 68.744 68.868 -0.071 0.000 0.897 308 T HN 0.146 nan 8.240 nan 0.000 0.522 309 F N 2.612 122.588 119.950 0.044 0.000 2.411 309 F HA 0.477 5.005 4.527 0.002 0.000 0.350 309 F C 0.314 176.278 175.800 0.274 0.000 1.114 309 F CA -0.783 57.327 58.000 0.183 0.000 1.135 309 F CB 1.012 40.045 39.000 0.055 0.000 1.120 309 F HN 0.195 nan 8.300 nan 0.000 0.495 310 V N 3.645 123.817 119.914 0.430 0.000 2.540 310 V HA 0.265 4.386 4.120 0.002 0.000 0.302 310 V C -0.144 175.831 176.094 -0.197 0.000 1.035 310 V CA -1.116 61.239 62.300 0.091 0.000 0.873 310 V CB 1.608 33.286 31.823 -0.242 0.000 0.992 310 V HN 0.568 nan 8.190 nan 0.000 0.428 311 Q N 2.979 122.476 119.800 -0.506 0.000 2.330 311 Q HA 0.015 4.357 4.340 0.002 0.000 0.279 311 Q C 1.439 177.231 176.000 -0.347 0.000 1.024 311 Q CA 0.340 55.615 55.803 -0.881 0.000 0.900 311 Q CB 1.127 29.590 28.738 -0.459 0.000 1.221 311 Q HN 1.027 nan 8.270 nan 0.000 0.396 312 E N 2.692 122.689 120.200 -0.340 0.000 2.171 312 E HA -0.267 4.085 4.350 0.002 0.000 0.197 312 E C 0.254 176.837 176.600 -0.029 0.000 0.997 312 E CA 1.665 57.982 56.400 -0.138 0.000 0.810 312 E CB 0.078 29.684 29.700 -0.156 0.000 0.738 312 E HN 0.540 nan 8.360 nan 0.000 0.467 313 D N 1.059 121.429 120.400 -0.050 0.000 2.218 313 D HA -0.114 4.527 4.640 0.002 0.000 0.204 313 D C 1.954 178.279 176.300 0.042 0.000 0.976 313 D CA 1.555 55.554 54.000 -0.000 0.000 0.853 313 D CB -0.030 40.767 40.800 -0.005 0.000 0.939 313 D HN 0.652 nan 8.370 nan 0.000 0.481 314 I N -3.581 117.020 120.570 0.052 0.000 4.154 314 I HA 0.192 4.363 4.170 0.002 0.000 0.334 314 I C 1.678 177.878 176.117 0.139 0.000 1.371 314 I CA -0.534 60.823 61.300 0.094 0.000 1.110 314 I CB -0.052 38.007 38.000 0.100 0.000 1.085 314 I HN -0.219 nan 8.210 nan 0.000 0.398 315 Y N 2.667 122.970 120.300 0.005 0.000 2.097 315 Y HA -0.280 4.271 4.550 0.002 0.000 0.282 315 Y C 2.055 178.011 175.900 0.093 0.000 1.152 315 Y CA 2.243 60.358 58.100 0.026 0.000 1.136 315 Y CB -0.096 38.350 38.460 -0.023 0.000 0.975 315 Y HN 0.193 nan 8.280 nan 0.000 0.498 316 D N 0.115 120.652 120.400 0.228 0.000 2.092 316 D HA -0.228 4.413 4.640 0.002 0.000 0.193 316 D C 2.103 178.424 176.300 0.034 0.000 0.994 316 D CA 1.853 55.929 54.000 0.127 0.000 0.828 316 D CB -0.462 40.421 40.800 0.140 0.000 0.963 316 D HN 0.607 nan 8.370 nan 0.000 0.450 317 E N -0.771 119.466 120.200 0.060 0.000 2.106 317 E HA -0.165 4.187 4.350 0.002 0.000 0.192 317 E C 2.044 178.657 176.600 0.023 0.000 0.984 317 E CA 0.400 56.823 56.400 0.038 0.000 0.806 317 E CB -0.188 29.544 29.700 0.054 0.000 0.750 317 E HN 0.237 nan 8.360 nan 0.000 0.458 318 F N 0.465 120.358 119.950 -0.095 0.000 2.134 318 F HA -0.189 4.339 4.527 0.002 0.000 0.299 318 F C 2.016 177.718 175.800 -0.164 0.000 1.097 318 F CA 1.133 59.062 58.000 -0.118 0.000 1.264 318 F CB 0.004 38.930 39.000 -0.124 0.000 1.001 318 F HN -0.111 nan 8.300 nan 0.000 0.479 319 V N 0.198 120.100 119.914 -0.020 0.000 2.427 319 V HA -0.280 3.841 4.120 0.002 0.000 0.248 319 V C 2.292 178.327 176.094 -0.098 0.000 1.051 319 V CA 2.171 64.408 62.300 -0.105 0.000 1.048 319 V CB -0.686 30.980 31.823 -0.263 0.000 0.666 319 V HN 0.411 nan 8.190 nan 0.000 0.456 320 E N 0.352 120.501 120.200 -0.085 0.000 2.051 320 E HA -0.246 4.105 4.350 0.002 0.000 0.192 320 E C 2.450 178.982 176.600 -0.113 0.000 0.991 320 E CA 1.379 57.734 56.400 -0.074 0.000 0.799 320 E CB -0.043 29.630 29.700 -0.046 0.000 0.748 320 E HN 0.512 nan 8.360 nan 0.000 0.449 321 R N -0.022 120.380 120.500 -0.163 0.000 2.096 321 R HA -0.046 4.295 4.340 0.002 0.000 0.235 321 R C 2.620 178.767 176.300 -0.254 0.000 1.127 321 R CA 1.446 57.419 56.100 -0.212 0.000 0.968 321 R CB -0.109 30.034 30.300 -0.263 0.000 0.861 321 R HN 0.067 nan 8.270 nan 0.000 0.440 322 S N 0.174 115.692 115.700 -0.303 0.000 2.368 322 S HA -0.094 4.377 4.470 0.002 0.000 0.224 322 S C 2.080 176.623 174.600 -0.095 0.000 1.029 322 S CA 1.170 59.239 58.200 -0.218 0.000 0.988 322 S CB -0.109 62.989 63.200 -0.171 0.000 0.838 322 S HN 0.063 nan 8.310 nan 0.000 0.462 323 V N 2.125 121.989 119.914 -0.084 0.000 2.343 323 V HA -0.191 3.930 4.120 0.002 0.000 0.247 323 V C 2.671 178.711 176.094 -0.089 0.000 1.051 323 V CA 1.664 63.928 62.300 -0.060 0.000 1.036 323 V CB -1.234 30.558 31.823 -0.052 0.000 0.654 323 V HN 0.536 nan 8.190 nan 0.000 0.451 324 A N 0.279 123.034 122.820 -0.108 0.000 1.940 324 A HA -0.280 4.041 4.320 0.002 0.000 0.219 324 A C 2.307 179.797 177.584 -0.156 0.000 1.176 324 A CA 2.309 54.276 52.037 -0.116 0.000 0.631 324 A CB -0.513 18.420 19.000 -0.111 0.000 0.814 324 A HN 0.464 nan 8.150 nan 0.000 0.446 325 R N -0.031 120.345 120.500 -0.207 0.000 2.090 325 R HA 0.106 4.447 4.340 0.002 0.000 0.228 325 R C 2.130 178.201 176.300 -0.381 0.000 1.110 325 R CA 1.703 57.601 56.100 -0.337 0.000 0.973 325 R CB -0.856 29.177 30.300 -0.445 0.000 0.869 325 R HN 0.371 nan 8.270 nan 0.000 0.440 326 A N 0.850 123.540 122.820 -0.218 0.000 1.902 326 A HA -0.139 4.182 4.320 0.002 0.000 0.217 326 A C 1.927 179.407 177.584 -0.173 0.000 1.181 326 A CA 1.637 53.567 52.037 -0.178 0.000 0.623 326 A CB -0.397 18.566 19.000 -0.061 0.000 0.818 326 A HN 0.367 nan 8.150 nan 0.000 0.443 327 K N 0.343 120.664 120.400 -0.131 0.000 2.209 327 K HA -0.101 4.220 4.320 0.002 0.000 0.204 327 K C 2.167 178.700 176.600 -0.111 0.000 1.048 327 K CA 1.459 57.682 56.287 -0.106 0.000 0.940 327 K CB -0.149 32.300 32.500 -0.085 0.000 0.729 327 K HN 0.661 nan 8.250 nan 0.000 0.451 328 S N 0.616 116.232 115.700 -0.140 0.000 2.496 328 S HA -0.038 4.433 4.470 0.002 0.000 0.224 328 S C 0.924 175.450 174.600 -0.124 0.000 0.996 328 S CA -0.229 57.894 58.200 -0.127 0.000 0.927 328 S CB -0.034 63.080 63.200 -0.143 0.000 0.774 328 S HN 0.136 nan 8.310 nan 0.000 0.524 329 R N 1.785 122.197 120.500 -0.147 0.000 2.421 329 R HA 0.236 4.578 4.340 0.002 0.000 0.305 329 R C -1.083 175.173 176.300 -0.074 0.000 1.039 329 R CA -0.122 55.912 56.100 -0.110 0.000 1.003 329 R CB 0.315 30.535 30.300 -0.134 0.000 0.959 329 R HN 0.179 nan 8.270 nan 0.000 0.427 330 V N 6.545 126.431 119.914 -0.045 0.000 2.405 330 V HA 0.098 4.219 4.120 0.002 0.000 0.264 330 V C 0.139 176.224 176.094 -0.015 0.000 1.048 330 V CA -0.347 61.932 62.300 -0.034 0.000 0.966 330 V CB 1.145 32.952 31.823 -0.026 0.000 1.015 330 V HN 0.468 nan 8.190 nan 0.000 0.477 331 V N 5.063 124.966 119.914 -0.020 0.000 2.439 331 V HA 0.972 5.094 4.120 0.002 0.000 0.282 331 V C 0.744 176.796 176.094 -0.069 0.000 1.039 331 V CA 0.525 62.834 62.300 0.015 0.000 0.913 331 V CB 0.883 32.733 31.823 0.044 0.000 0.983 331 V HN 1.094 nan 8.190 nan 0.000 0.460 332 G N 3.207 111.983 108.800 -0.040 0.000 2.335 332 G HA2 0.139 4.100 3.960 0.002 0.000 0.291 332 G HA3 0.139 4.100 3.960 0.002 0.000 0.291 332 G C -1.006 173.898 174.900 0.006 0.000 1.261 332 G CA -0.857 44.133 45.100 -0.182 0.000 0.871 332 G HN 0.575 nan 8.290 nan 0.000 0.491 333 N N 1.948 120.639 118.700 -0.014 0.000 2.414 333 N HA 0.128 4.869 4.740 0.002 0.000 0.268 333 N C -0.752 174.825 175.510 0.112 0.000 1.286 333 N CA -1.130 51.984 53.050 0.107 0.000 0.896 333 N CB 1.439 39.975 38.487 0.081 0.000 1.093 333 N HN 0.122 nan 8.380 nan 0.000 0.480 334 P HA -0.132 nan 4.420 nan 0.000 0.221 334 P C 0.863 178.099 177.300 -0.107 0.000 1.145 334 P CA 1.188 64.259 63.100 -0.049 0.000 0.795 334 P CB -0.056 31.538 31.700 -0.175 0.000 0.775 335 F N -0.206 119.778 119.950 0.057 0.000 2.811 335 F HA 0.052 4.580 4.527 0.002 0.000 0.301 335 F C 1.090 176.893 175.800 0.006 0.000 1.151 335 F CA 0.007 58.015 58.000 0.014 0.000 1.412 335 F CB -0.245 38.718 39.000 -0.061 0.000 1.113 335 F HN -0.125 nan 8.300 nan 0.000 0.579 336 D N -0.321 120.171 120.400 0.153 0.000 2.249 336 D HA 0.050 4.691 4.640 0.002 0.000 0.246 336 D C 1.151 177.500 176.300 0.082 0.000 1.114 336 D CA -0.048 54.008 54.000 0.093 0.000 0.854 336 D CB 1.403 42.235 40.800 0.054 0.000 1.132 336 D HN 0.044 nan 8.370 nan 0.000 0.461 337 S N 3.405 119.152 115.700 0.078 0.000 2.465 337 S HA -0.156 4.315 4.470 0.002 0.000 0.241 337 S C 1.342 175.972 174.600 0.051 0.000 1.000 337 S CA 0.788 59.033 58.200 0.076 0.000 0.964 337 S CB -0.080 63.158 63.200 0.065 0.000 0.763 337 S HN 0.526 nan 8.310 nan 0.000 0.512 338 K N 0.777 121.199 120.400 0.036 0.000 2.379 338 K HA 0.130 4.452 4.320 0.002 0.000 0.194 338 K C 0.008 176.619 176.600 0.019 0.000 1.031 338 K CA 0.224 56.523 56.287 0.021 0.000 1.037 338 K CB 0.052 32.556 32.500 0.007 0.000 0.824 338 K HN 0.239 nan 8.250 nan 0.000 0.516 339 T N 1.982 116.552 114.554 0.027 0.000 2.817 339 T HA 0.030 4.381 4.350 0.002 0.000 0.295 339 T C 0.814 175.532 174.700 0.030 0.000 0.958 339 T CA 0.349 62.465 62.100 0.027 0.000 1.157 339 T CB 0.941 69.833 68.868 0.040 0.000 0.898 339 T HN 0.180 nan 8.240 nan 0.000 0.536 340 E N 2.016 122.232 120.200 0.026 0.000 2.276 340 E HA 0.044 4.396 4.350 0.002 0.000 0.193 340 E C 0.801 177.414 176.600 0.023 0.000 0.983 340 E CA 0.255 56.675 56.400 0.034 0.000 0.861 340 E CB 0.550 30.273 29.700 0.037 0.000 0.817 340 E HN 0.551 nan 8.360 nan 0.000 0.485 341 Q N 0.127 119.945 119.800 0.030 0.000 2.285 341 Q HA 0.419 4.761 4.340 0.002 0.000 0.269 341 Q C -0.598 175.464 176.000 0.103 0.000 1.030 341 Q CA -0.602 55.222 55.803 0.035 0.000 0.788 341 Q CB 1.831 30.594 28.738 0.042 0.000 1.266 341 Q HN 0.123 nan 8.270 nan 0.000 0.438 342 G N 2.968 111.799 108.800 0.051 0.000 2.574 342 G HA2 0.618 4.579 3.960 0.002 0.000 0.248 342 G HA3 0.618 4.579 3.960 0.002 0.000 0.248 342 G C -2.562 172.290 174.900 -0.080 0.000 1.422 342 G CA -0.968 44.185 45.100 0.088 0.000 1.051 342 G HN 0.553 nan 8.290 nan 0.000 0.560 343 P HA 0.243 nan 4.420 nan 0.000 0.281 343 P C -0.727 176.403 177.300 -0.284 0.000 1.264 343 P CA -0.543 62.093 63.100 -0.773 0.000 0.824 343 P CB 1.042 32.051 31.700 -1.151 0.000 1.092 344 Q N 0.149 119.872 119.800 -0.129 0.000 2.535 344 Q HA 0.031 4.372 4.340 0.002 0.000 0.228 344 Q C 1.315 177.218 176.000 -0.161 0.000 1.062 344 Q CA -0.216 55.554 55.803 -0.055 0.000 0.967 344 Q CB 0.006 28.793 28.738 0.081 0.000 1.273 344 Q HN 0.219 nan 8.270 nan 0.000 0.554 345 V N 0.247 119.992 119.914 -0.282 0.000 2.427 345 V HA -0.168 3.953 4.120 0.002 0.000 0.248 345 V C 0.274 176.081 176.094 -0.480 0.000 1.051 345 V CA 2.552 64.584 62.300 -0.447 0.000 1.048 345 V CB -0.062 31.195 31.823 -0.944 0.000 0.666 345 V HN 0.988 nan 8.190 nan 0.000 0.456 346 D N -3.360 116.679 120.400 -0.602 0.000 2.713 346 D HA 0.098 4.739 4.640 0.002 0.000 0.306 346 D C 0.661 176.323 176.300 -1.063 0.000 1.299 346 D CA -0.170 53.347 54.000 -0.803 0.000 0.823 346 D CB 0.650 41.122 40.800 -0.547 0.000 1.353 346 D HN -0.041 nan 8.370 nan 0.000 0.447 347 E N -0.496 119.033 120.200 -1.117 0.000 2.051 347 E HA -0.160 4.191 4.350 0.002 0.000 0.192 347 E C 1.281 177.759 176.600 -0.203 0.000 0.991 347 E CA 2.024 58.028 56.400 -0.659 0.000 0.799 347 E CB -0.085 29.464 29.700 -0.252 0.000 0.748 347 E HN 0.549 nan 8.360 nan 0.000 0.449 348 T N 1.405 115.837 114.554 -0.204 0.000 2.597 348 T HA -0.225 4.127 4.350 0.002 0.000 0.267 348 T C 1.827 176.493 174.700 -0.056 0.000 1.053 348 T CA 1.526 63.565 62.100 -0.102 0.000 1.165 348 T CB -0.282 68.522 68.868 -0.107 0.000 0.863 348 T HN 0.178 nan 8.240 nan 0.000 0.427 349 Q N 0.011 119.751 119.800 -0.100 0.000 2.084 349 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 349 Q C 2.102 178.143 176.000 0.068 0.000 0.978 349 Q CA 1.168 56.972 55.803 0.002 0.000 0.844 349 Q CB -0.816 27.893 28.738 -0.047 0.000 0.898 349 Q HN 0.531 nan 8.270 nan 0.000 0.426 350 F N 2.085 121.955 119.950 -0.132 0.000 2.045 350 F HA -0.308 4.220 4.527 0.002 0.000 0.297 350 F C 2.059 177.871 175.800 0.019 0.000 1.114 350 F CA 1.959 59.938 58.000 -0.034 0.000 1.207 350 F CB -0.113 38.868 39.000 -0.031 0.000 0.964 350 F HN 0.009 nan 8.300 nan 0.000 0.486 351 K N -0.259 120.150 120.400 0.014 0.000 2.148 351 K HA -0.178 4.143 4.320 0.002 0.000 0.204 351 K C 2.199 178.752 176.600 -0.079 0.000 1.050 351 K CA 1.317 57.559 56.287 -0.075 0.000 0.942 351 K CB -0.246 32.263 32.500 0.014 0.000 0.724 351 K HN 0.263 nan 8.250 nan 0.000 0.446 352 K N 1.228 121.614 120.400 -0.025 0.000 2.097 352 K HA -0.068 4.253 4.320 0.002 0.000 0.205 352 K C 1.960 178.592 176.600 0.054 0.000 1.050 352 K CA 0.959 57.237 56.287 -0.016 0.000 0.938 352 K CB 0.053 32.589 32.500 0.060 0.000 0.718 352 K HN 0.044 nan 8.250 nan 0.000 0.442 353 I N 0.957 121.588 120.570 0.103 0.000 2.286 353 I HA -0.254 3.918 4.170 0.002 0.000 0.245 353 I C 2.053 178.221 176.117 0.086 0.000 1.104 353 I CA 0.857 62.259 61.300 0.170 0.000 1.397 353 I CB -0.102 37.971 38.000 0.123 0.000 1.072 353 I HN 0.132 nan 8.210 nan 0.000 0.417 354 L N 0.457 121.640 121.223 -0.066 0.000 2.131 354 L HA -0.132 4.209 4.340 0.002 0.000 0.210 354 L C 2.594 179.444 176.870 -0.033 0.000 1.092 354 L CA 1.384 56.170 54.840 -0.089 0.000 0.759 354 L CB -0.968 40.950 42.059 -0.235 0.000 0.903 354 L HN 0.339 nan 8.230 nan 0.000 0.435 355 G N -1.243 107.519 108.800 -0.064 0.000 2.402 355 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 355 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 355 G C 1.376 176.228 174.900 -0.080 0.000 1.162 355 G CA 0.372 45.409 45.100 -0.105 0.000 0.777 355 G HN 0.288 nan 8.290 nan 0.000 0.539 356 Y N 0.489 120.799 120.300 0.015 0.000 2.200 356 Y HA -0.017 4.535 4.550 0.002 0.000 0.290 356 Y C 2.783 178.711 175.900 0.046 0.000 1.137 356 Y CA 0.567 58.681 58.100 0.023 0.000 1.163 356 Y CB -0.045 38.438 38.460 0.039 0.000 0.988 356 Y HN 0.101 nan 8.280 nan 0.000 0.518 357 I N 0.022 120.743 120.570 0.253 0.000 2.163 357 I HA -0.383 3.789 4.170 0.002 0.000 0.243 357 I C 2.161 178.413 176.117 0.225 0.000 1.085 357 I CA 1.781 63.255 61.300 0.290 0.000 1.347 357 I CB -0.438 37.684 38.000 0.203 0.000 1.044 357 I HN 0.281 nan 8.210 nan 0.000 0.408 358 N N 0.331 119.101 118.700 0.116 0.000 2.069 358 N HA -0.172 4.569 4.740 0.002 0.000 0.191 358 N C 1.717 177.257 175.510 0.050 0.000 1.031 358 N CA 2.063 55.156 53.050 0.072 0.000 0.852 358 N CB -0.094 38.405 38.487 0.021 0.000 1.018 358 N HN 0.197 nan 8.380 nan 0.000 0.423 359 T N -1.178 113.395 114.554 0.031 0.000 2.720 359 T HA -0.081 4.270 4.350 0.002 0.000 0.268 359 T C 1.776 176.450 174.700 -0.044 0.000 1.037 359 T CA 1.329 63.433 62.100 0.006 0.000 1.144 359 T CB -0.950 67.938 68.868 0.033 0.000 0.864 359 T HN 0.462 nan 8.240 nan 0.000 0.444 360 G N 1.638 110.374 108.800 -0.107 0.000 2.418 360 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 360 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 360 G C 1.612 176.334 174.900 -0.297 0.000 1.158 360 G CA 0.699 45.518 45.100 -0.467 0.000 0.771 360 G HN 0.444 nan 8.290 nan 0.000 0.545 361 K N -0.098 120.331 120.400 0.048 0.000 2.062 361 K HA 0.004 4.325 4.320 0.002 0.000 0.205 361 K C 2.632 179.267 176.600 0.058 0.000 1.051 361 K CA 0.870 57.249 56.287 0.153 0.000 0.941 361 K CB -0.144 32.474 32.500 0.197 0.000 0.719 361 K HN 0.249 nan 8.250 nan 0.000 0.440 362 Q N 0.722 120.538 119.800 0.027 0.000 2.226 362 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 362 Q C 1.254 177.253 176.000 -0.002 0.000 0.975 362 Q CA 1.152 56.963 55.803 0.013 0.000 0.866 362 Q CB 0.173 28.915 28.738 0.007 0.000 0.915 362 Q HN 0.401 nan 8.270 nan 0.000 0.440 363 E N -1.123 119.060 120.200 -0.028 0.000 2.474 363 E HA 0.053 4.404 4.350 0.002 0.000 0.194 363 E C 0.565 177.150 176.600 -0.026 0.000 1.041 363 E CA 0.279 56.658 56.400 -0.035 0.000 0.874 363 E CB 0.523 30.184 29.700 -0.064 0.000 0.914 363 E HN 0.469 nan 8.360 nan 0.000 0.498 364 G N 1.196 109.990 108.800 -0.009 0.000 2.132 364 G HA2 -0.271 3.691 3.960 0.002 0.000 0.228 364 G HA3 -0.271 3.691 3.960 0.002 0.000 0.228 364 G C 0.189 175.108 174.900 0.031 0.000 1.000 364 G CA 0.030 45.142 45.100 0.021 0.000 0.693 364 G HN 0.396 nan 8.290 nan 0.000 0.515 365 A N 0.027 122.844 122.820 -0.005 0.000 2.363 365 A HA 0.645 4.966 4.320 0.002 0.000 0.270 365 A C 0.698 178.458 177.584 0.293 0.000 1.121 365 A CA -0.011 52.059 52.037 0.055 0.000 0.800 365 A CB 0.417 19.293 19.000 -0.207 0.000 1.052 365 A HN 0.373 nan 8.150 nan 0.000 0.493 366 K N 1.780 122.352 120.400 0.286 0.000 2.307 366 K HA 0.101 4.422 4.320 0.002 0.000 0.285 366 K C -0.498 176.259 176.600 0.262 0.000 1.073 366 K CA -0.161 56.273 56.287 0.245 0.000 0.996 366 K CB -0.077 32.523 32.500 0.165 0.000 0.994 366 K HN 0.569 nan 8.250 nan 0.000 0.452 367 L N 5.762 127.089 121.223 0.173 0.000 2.530 367 L HA 0.011 4.352 4.340 0.002 0.000 0.273 367 L C 0.376 177.177 176.870 -0.115 0.000 1.141 367 L CA 0.709 55.440 54.840 -0.182 0.000 0.905 367 L CB 0.282 42.262 42.059 -0.132 0.000 1.202 367 L HN 0.698 nan 8.230 nan 0.000 0.473 368 L N 4.737 125.866 121.223 -0.155 0.000 2.470 368 L HA 0.225 4.566 4.340 0.002 0.000 0.219 368 L C 0.453 177.274 176.870 -0.081 0.000 1.071 368 L CA 0.238 55.035 54.840 -0.072 0.000 0.850 368 L CB 0.073 42.111 42.059 -0.035 0.000 1.040 368 L HN 0.827 nan 8.230 nan 0.000 0.475 369 C N -3.170 116.058 119.300 -0.121 0.000 3.306 369 C HA 0.750 5.212 4.460 0.002 0.000 0.335 369 C C 0.807 175.733 174.990 -0.107 0.000 1.382 369 C CA -0.531 58.432 59.018 -0.090 0.000 1.254 369 C CB 0.846 28.547 27.740 -0.064 0.000 1.555 369 C HN 0.609 nan 8.230 nan 0.000 0.463 370 G N 0.783 109.541 108.800 -0.069 0.000 2.582 370 G HA2 0.313 4.274 3.960 0.002 0.000 0.288 370 G HA3 0.313 4.274 3.960 0.002 0.000 0.288 370 G C 1.348 176.210 174.900 -0.063 0.000 1.247 370 G CA 2.455 47.525 45.100 -0.049 0.000 0.972 370 G HN 3.330 nan 8.290 nan 0.000 0.557 371 G N -2.264 106.507 108.800 -0.047 0.000 2.179 371 G HA2 0.392 4.353 3.960 0.002 0.000 0.220 371 G HA3 0.392 4.353 3.960 0.002 0.000 0.220 371 G C 1.374 176.275 174.900 0.002 0.000 0.990 371 G CA 1.028 46.102 45.100 -0.042 0.000 0.646 371 G HN 2.479 nan 8.290 nan 0.000 0.517 372 G N -0.946 107.860 108.800 0.009 0.000 3.042 372 G HA2 0.692 4.654 3.960 0.002 0.000 0.278 372 G HA3 0.692 4.654 3.960 0.002 0.000 0.278 372 G C -0.125 174.802 174.900 0.046 0.000 1.371 372 G CA -0.911 44.201 45.100 0.019 0.000 1.009 372 G HN 0.555 nan 8.290 nan 0.000 0.523 373 I N 0.832 121.442 120.570 0.067 0.000 2.752 373 I HA 0.193 4.364 4.170 0.002 0.000 0.287 373 I C 1.459 177.658 176.117 0.137 0.000 1.188 373 I CA 0.182 61.573 61.300 0.152 0.000 1.427 373 I CB 1.679 39.798 38.000 0.198 0.000 1.365 373 I HN 0.549 nan 8.210 nan 0.000 0.585 374 A N 4.997 127.930 122.820 0.189 0.000 2.252 374 A HA 0.684 5.005 4.320 0.002 0.000 0.213 374 A C 0.633 178.238 177.584 0.035 0.000 1.188 374 A CA 0.613 52.717 52.037 0.112 0.000 0.863 374 A CB 0.192 19.279 19.000 0.145 0.000 0.893 374 A HN 0.772 nan 8.150 nan 0.000 0.495 375 A N -0.943 121.924 122.820 0.079 0.000 2.609 375 A HA 0.563 4.884 4.320 0.002 0.000 0.291 375 A C -0.818 176.786 177.584 0.032 0.000 1.096 375 A CA -0.251 51.770 52.037 -0.027 0.000 0.684 375 A CB 0.406 19.269 19.000 -0.227 0.000 1.282 375 A HN -0.059 nan 8.150 nan 0.000 0.412 376 D N -0.073 120.317 120.400 -0.017 0.000 2.347 376 D HA 0.079 4.720 4.640 0.002 0.000 0.213 376 D C 0.568 176.848 176.300 -0.033 0.000 0.985 376 D CA 0.927 54.922 54.000 -0.009 0.000 0.879 376 D CB 0.323 41.110 40.800 -0.021 0.000 0.919 376 D HN 0.457 nan 8.370 nan 0.000 0.526 377 R N -0.067 120.408 120.500 -0.042 0.000 2.628 377 R HA 0.484 4.825 4.340 0.002 0.000 0.288 377 R C -0.138 176.147 176.300 -0.025 0.000 0.980 377 R CA -0.118 55.937 56.100 -0.074 0.000 0.891 377 R CB 1.583 31.846 30.300 -0.061 0.000 1.188 377 R HN 0.081 nan 8.270 nan 0.000 0.450 378 G N 2.202 110.827 108.800 -0.291 0.000 2.795 378 G HA2 -0.283 3.678 3.960 0.002 0.000 0.664 378 G HA3 -0.283 3.678 3.960 0.002 0.000 0.664 378 G C -0.970 173.481 174.900 -0.747 0.000 1.381 378 G CA -0.377 44.409 45.100 -0.524 0.000 0.853 378 G HN 0.632 nan 8.290 nan 0.000 0.545 379 Y N -0.191 119.767 120.300 -0.569 0.000 2.928 379 Y HA 0.512 5.063 4.550 0.002 0.000 0.390 379 Y C 0.827 176.596 175.900 -0.218 0.000 1.101 379 Y CA -0.639 57.011 58.100 -0.751 0.000 1.777 379 Y CB -0.192 37.901 38.460 -0.612 0.000 1.720 379 Y HN 0.343 nan 8.280 nan 0.000 0.484 380 F N 1.524 121.545 119.950 0.118 0.000 2.410 380 F HA 0.427 4.956 4.527 0.002 0.000 0.348 380 F C 0.249 176.225 175.800 0.295 0.000 1.106 380 F CA -0.642 57.462 58.000 0.172 0.000 1.163 380 F CB 0.571 39.607 39.000 0.060 0.000 1.129 380 F HN 0.023 nan 8.300 nan 0.000 0.516 381 I N 2.834 123.623 120.570 0.364 0.000 2.465 381 I HA 0.221 4.392 4.170 0.002 0.000 0.291 381 I C -0.455 175.767 176.117 0.174 0.000 1.014 381 I CA -0.955 60.489 61.300 0.241 0.000 1.093 381 I CB 1.880 39.978 38.000 0.164 0.000 1.267 381 I HN 0.526 nan 8.210 nan 0.000 0.431 382 Q N 6.237 126.110 119.800 0.121 0.000 2.361 382 Q HA 0.132 4.473 4.340 0.002 0.000 0.276 382 Q C -2.262 173.784 176.000 0.077 0.000 1.022 382 Q CA -1.462 54.386 55.803 0.074 0.000 0.898 382 Q CB 0.098 28.857 28.738 0.036 0.000 1.246 382 Q HN 0.254 nan 8.270 nan 0.000 0.410 383 P HA -0.057 nan 4.420 nan 0.000 0.260 383 P C -1.086 176.271 177.300 0.095 0.000 1.185 383 P CA 0.585 63.715 63.100 0.050 0.000 0.763 383 P CB 0.543 32.090 31.700 -0.256 0.000 0.776 384 T N 2.999 117.686 114.554 0.220 0.000 2.829 384 T HA 0.491 4.843 4.350 0.002 0.000 0.280 384 T C -0.474 174.265 174.700 0.065 0.000 0.999 384 T CA -0.433 61.697 62.100 0.050 0.000 0.983 384 T CB 1.107 69.966 68.868 -0.015 0.000 0.968 384 T HN -0.058 nan 8.240 nan 0.000 0.446 385 V N 3.653 123.511 119.914 -0.093 0.000 2.525 385 V HA 0.510 4.632 4.120 0.002 0.000 0.299 385 V C -1.090 174.879 176.094 -0.208 0.000 1.034 385 V CA -0.907 61.367 62.300 -0.044 0.000 0.863 385 V CB 1.266 33.116 31.823 0.045 0.000 0.999 385 V HN 0.836 nan 8.190 nan 0.000 0.423 386 F N 2.537 122.512 119.950 0.042 0.000 2.427 386 F HA 0.750 5.278 4.527 0.002 0.000 0.346 386 F C 0.992 176.817 175.800 0.043 0.000 1.120 386 F CA -0.210 57.813 58.000 0.037 0.000 1.033 386 F CB 1.952 40.966 39.000 0.024 0.000 1.126 386 F HN 0.602 nan 8.300 nan 0.000 0.462 387 G N 0.808 109.758 108.800 0.248 0.000 2.491 387 G HA2 0.381 4.343 3.960 0.002 0.000 0.327 387 G HA3 0.381 4.343 3.960 0.002 0.000 0.327 387 G C -0.569 174.470 174.900 0.232 0.000 1.189 387 G CA -0.658 44.572 45.100 0.216 0.000 0.956 387 G HN 0.675 nan 8.290 nan 0.000 0.491 388 D N -1.373 119.193 120.400 0.277 0.000 2.811 388 D HA -0.167 4.475 4.640 0.002 0.000 0.231 388 D C 0.733 177.091 176.300 0.098 0.000 1.157 388 D CA 0.704 54.806 54.000 0.169 0.000 0.716 388 D CB -1.566 39.312 40.800 0.129 0.000 1.077 388 D HN 0.250 nan 8.370 nan 0.000 0.428 389 V N 0.643 120.610 119.914 0.089 0.000 2.655 389 V HA 0.020 4.142 4.120 0.002 0.000 0.300 389 V C 0.947 177.041 176.094 0.001 0.000 1.044 389 V CA 0.223 62.534 62.300 0.017 0.000 1.095 389 V CB 1.408 33.221 31.823 -0.017 0.000 0.952 389 V HN 0.049 nan 8.190 nan 0.000 0.485 390 Q N 2.188 121.985 119.800 -0.006 0.000 2.297 390 Q HA 0.340 4.681 4.340 0.002 0.000 0.268 390 Q C 0.412 176.421 176.000 0.015 0.000 1.045 390 Q CA -0.793 55.018 55.803 0.013 0.000 0.861 390 Q CB 1.457 30.205 28.738 0.016 0.000 1.344 390 Q HN 0.642 nan 8.270 nan 0.000 0.452 391 D N 0.971 121.400 120.400 0.049 0.000 2.178 391 D HA -0.097 4.544 4.640 0.002 0.000 0.201 391 D C 1.407 177.732 176.300 0.041 0.000 0.980 391 D CA 1.508 55.548 54.000 0.066 0.000 0.842 391 D CB -0.031 40.829 40.800 0.101 0.000 0.948 391 D HN 0.806 nan 8.370 nan 0.000 0.472 392 G N -0.463 108.354 108.800 0.029 0.000 2.985 392 G HA2 0.071 4.032 3.960 0.002 0.000 0.209 392 G HA3 0.071 4.032 3.960 0.002 0.000 0.209 392 G C 0.630 175.536 174.900 0.009 0.000 1.165 392 G CA -0.240 44.872 45.100 0.020 0.000 0.776 392 G HN 0.139 nan 8.290 nan 0.000 0.541 393 M N 0.333 119.931 119.600 -0.003 0.000 2.242 393 M HA 0.176 4.657 4.480 0.002 0.000 0.344 393 M C 1.762 178.055 176.300 -0.012 0.000 1.140 393 M CA -0.201 55.086 55.300 -0.022 0.000 1.160 393 M CB 1.161 33.726 32.600 -0.058 0.000 1.491 393 M HN -0.071 nan 8.290 nan 0.000 0.459 394 T N 2.215 116.767 114.554 -0.002 0.000 2.720 394 T HA -0.133 4.218 4.350 0.002 0.000 0.268 394 T C 1.528 176.236 174.700 0.014 0.000 1.037 394 T CA 1.735 63.857 62.100 0.037 0.000 1.144 394 T CB -0.472 68.445 68.868 0.081 0.000 0.864 394 T HN 0.769 nan 8.240 nan 0.000 0.444 395 I N -0.485 120.056 120.570 -0.049 0.000 3.001 395 I HA 0.220 4.391 4.170 0.002 0.000 0.268 395 I C 2.158 178.216 176.117 -0.098 0.000 1.267 395 I CA 0.793 62.026 61.300 -0.110 0.000 1.472 395 I CB -0.342 37.533 38.000 -0.208 0.000 1.089 395 I HN 0.078 nan 8.210 nan 0.000 0.468 396 A N 0.825 123.608 122.820 -0.062 0.000 2.308 396 A HA 0.233 4.554 4.320 0.002 0.000 0.217 396 A C 2.049 179.642 177.584 0.014 0.000 1.216 396 A CA 0.051 52.065 52.037 -0.038 0.000 0.864 396 A CB -0.073 18.905 19.000 -0.036 0.000 0.902 396 A HN 0.437 nan 8.150 nan 0.000 0.499 397 K N -0.427 119.988 120.400 0.026 0.000 2.443 397 K HA 0.159 4.480 4.320 0.002 0.000 0.200 397 K C -0.222 176.453 176.600 0.124 0.000 1.278 397 K CA 0.219 56.552 56.287 0.076 0.000 0.925 397 K CB 0.700 33.236 32.500 0.060 0.000 1.225 397 K HN 0.409 nan 8.250 nan 0.000 0.514 398 E N 1.998 122.236 120.200 0.064 0.000 2.204 398 E HA 0.097 4.448 4.350 0.002 0.000 0.276 398 E C -0.991 175.561 176.600 -0.080 0.000 0.974 398 E CA -0.349 56.095 56.400 0.073 0.000 0.815 398 E CB 1.827 31.587 29.700 0.099 0.000 1.119 398 E HN 0.072 nan 8.360 nan 0.000 0.393 399 E N 3.228 123.422 120.200 -0.010 0.000 2.328 399 E HA -0.025 4.326 4.350 0.002 0.000 0.265 399 E C 0.280 176.760 176.600 -0.200 0.000 1.057 399 E CA 0.041 56.383 56.400 -0.097 0.000 0.916 399 E CB 0.400 30.055 29.700 -0.075 0.000 0.993 399 E HN 0.540 nan 8.360 nan 0.000 0.446 400 I N 4.453 124.860 120.570 -0.271 0.000 2.703 400 I HA -0.052 4.119 4.170 0.002 0.000 0.259 400 I C 0.549 176.732 176.117 0.110 0.000 1.151 400 I CA 0.033 61.125 61.300 -0.346 0.000 1.470 400 I CB 0.094 37.899 38.000 -0.325 0.000 1.112 400 I HN 0.700 nan 8.210 nan 0.000 0.437 401 F N 1.631 121.535 119.950 -0.078 0.000 3.080 401 F HA -0.202 4.326 4.527 0.002 0.000 0.292 401 F C 0.442 176.269 175.800 0.044 0.000 0.891 401 F CA 0.608 58.611 58.000 0.004 0.000 1.086 401 F CB -1.268 37.776 39.000 0.074 0.000 1.095 401 F HN 0.161 nan 8.300 nan 0.000 0.633 402 G N -1.040 107.768 108.800 0.014 0.000 2.749 402 G HA2 0.631 4.592 3.960 0.002 0.000 0.300 402 G HA3 0.631 4.592 3.960 0.002 0.000 0.300 402 G C -2.999 171.872 174.900 -0.048 0.000 1.352 402 G CA -0.720 44.389 45.100 0.015 0.000 0.789 402 G HN -0.222 nan 8.290 nan 0.000 0.509 403 P HA 0.316 nan 4.420 nan 0.000 0.228 403 P C -0.621 176.733 177.300 0.088 0.000 1.748 403 P CA -0.139 63.031 63.100 0.117 0.000 0.909 403 P CB 0.214 32.083 31.700 0.281 0.000 1.882 404 V N 1.729 121.587 119.914 -0.094 0.000 2.409 404 V HA 0.379 4.500 4.120 0.002 0.000 0.290 404 V C 0.040 176.057 176.094 -0.130 0.000 1.017 404 V CA -0.629 61.664 62.300 -0.011 0.000 0.841 404 V CB 1.955 33.840 31.823 0.103 0.000 1.003 404 V HN 0.235 nan 8.190 nan 0.000 0.426 405 M N 4.117 123.649 119.600 -0.113 0.000 2.264 405 M HA 0.607 5.088 4.480 0.002 0.000 0.352 405 M C -0.870 175.452 176.300 0.037 0.000 1.173 405 M CA -0.370 54.841 55.300 -0.147 0.000 1.075 405 M CB 1.561 34.070 32.600 -0.152 0.000 1.621 405 M HN 0.632 nan 8.290 nan 0.000 0.457 406 Q N 4.907 124.701 119.800 -0.011 0.000 2.322 406 Q HA 0.614 4.955 4.340 0.002 0.000 0.265 406 Q C -1.300 174.685 176.000 -0.024 0.000 0.985 406 Q CA -0.039 55.777 55.803 0.021 0.000 0.849 406 Q CB 2.007 30.717 28.738 -0.047 0.000 1.274 406 Q HN 0.689 nan 8.270 nan 0.000 0.449 407 I N 3.740 124.329 120.570 0.033 0.000 2.406 407 I HA 0.445 4.616 4.170 0.002 0.000 0.290 407 I C -1.007 175.158 176.117 0.080 0.000 0.999 407 I CA -1.007 60.309 61.300 0.027 0.000 1.124 407 I CB 1.036 39.069 38.000 0.054 0.000 1.289 407 I HN 0.320 nan 8.210 nan 0.000 0.441 408 L N 6.014 127.241 121.223 0.007 0.000 2.354 408 L HA 0.531 4.872 4.340 0.002 0.000 0.269 408 L C -0.171 176.865 176.870 0.276 0.000 1.005 408 L CA -0.535 54.331 54.840 0.044 0.000 0.819 408 L CB 1.566 43.440 42.059 -0.309 0.000 1.311 408 L HN 0.460 nan 8.230 nan 0.000 0.423 409 K N 1.909 122.410 120.400 0.168 0.000 2.159 409 K HA 0.698 5.019 4.320 0.002 0.000 0.266 409 K C -1.366 175.364 176.600 0.217 0.000 0.975 409 K CA -0.438 55.867 56.287 0.030 0.000 0.865 409 K CB 1.057 33.250 32.500 -0.511 0.000 1.087 409 K HN 0.530 nan 8.250 nan 0.000 0.446 410 F N 1.294 121.311 119.950 0.112 0.000 2.650 410 F HA 0.473 5.000 4.527 0.002 0.000 0.320 410 F C 0.236 176.067 175.800 0.052 0.000 1.091 410 F CA -0.941 57.119 58.000 0.100 0.000 0.962 410 F CB 1.505 40.590 39.000 0.141 0.000 1.363 410 F HN 0.490 nan 8.300 nan 0.000 0.482 411 K N -0.082 120.404 120.400 0.144 0.000 2.309 411 K HA 0.189 4.511 4.320 0.002 0.000 0.210 411 K C 0.160 176.851 176.600 0.152 0.000 1.114 411 K CA 1.030 57.325 56.287 0.013 0.000 0.912 411 K CB 0.341 32.857 32.500 0.027 0.000 1.198 411 K HN 0.905 nan 8.250 nan 0.000 0.471 412 T N -1.757 112.955 114.554 0.263 0.000 2.945 412 T HA 0.270 4.621 4.350 0.002 0.000 0.286 412 T C 1.180 176.024 174.700 0.240 0.000 1.025 412 T CA -0.849 61.374 62.100 0.205 0.000 1.039 412 T CB 1.524 70.453 68.868 0.101 0.000 1.068 412 T HN 0.211 nan 8.240 nan 0.000 0.497 413 I N 0.504 121.171 120.570 0.161 0.000 2.394 413 I HA -0.083 4.089 4.170 0.002 0.000 0.251 413 I C 2.043 178.210 176.117 0.084 0.000 1.136 413 I CA 1.460 62.826 61.300 0.110 0.000 1.425 413 I CB -0.009 38.043 38.000 0.086 0.000 1.079 413 I HN 0.763 nan 8.210 nan 0.000 0.425 414 E N 0.723 120.965 120.200 0.070 0.000 2.072 414 E HA -0.277 4.075 4.350 0.002 0.000 0.191 414 E C 1.965 178.583 176.600 0.030 0.000 0.985 414 E CA 1.415 57.861 56.400 0.078 0.000 0.801 414 E CB -0.221 29.508 29.700 0.048 0.000 0.750 414 E HN 0.540 nan 8.360 nan 0.000 0.452 415 E N 0.423 120.639 120.200 0.027 0.000 2.031 415 E HA -0.176 4.175 4.350 0.002 0.000 0.193 415 E C 2.097 178.632 176.600 -0.109 0.000 0.994 415 E CA 1.260 57.662 56.400 0.004 0.000 0.800 415 E CB -0.075 29.671 29.700 0.077 0.000 0.752 415 E HN 0.177 nan 8.360 nan 0.000 0.447 416 V N 0.486 120.261 119.914 -0.233 0.000 2.626 416 V HA -0.171 3.951 4.120 0.002 0.000 0.252 416 V C 2.273 178.065 176.094 -0.503 0.000 1.067 416 V CA 1.275 63.209 62.300 -0.609 0.000 1.081 416 V CB 0.065 31.143 31.823 -1.242 0.000 0.686 416 V HN 0.227 nan 8.190 nan 0.000 0.468 417 V N 0.815 120.568 119.914 -0.269 0.000 2.295 417 V HA -0.169 3.952 4.120 0.002 0.000 0.246 417 V C 2.707 178.699 176.094 -0.171 0.000 1.049 417 V CA 2.285 64.468 62.300 -0.194 0.000 1.024 417 V CB -1.445 30.327 31.823 -0.085 0.000 0.648 417 V HN 0.628 nan 8.190 nan 0.000 0.447 418 G N -0.339 108.389 108.800 -0.121 0.000 2.418 418 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 418 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 418 G C 1.742 176.587 174.900 -0.091 0.000 1.158 418 G CA 0.724 45.775 45.100 -0.081 0.000 0.771 418 G HN 0.468 nan 8.290 nan 0.000 0.545 419 R N 0.398 120.809 120.500 -0.148 0.000 2.115 419 R HA 0.201 4.543 4.340 0.002 0.000 0.226 419 R C 2.957 179.181 176.300 -0.126 0.000 1.100 419 R CA 0.881 56.918 56.100 -0.106 0.000 0.980 419 R CB -0.249 29.997 30.300 -0.091 0.000 0.875 419 R HN 0.331 nan 8.270 nan 0.000 0.445 420 A N 1.560 124.188 122.820 -0.321 0.000 1.898 420 A HA -0.126 4.195 4.320 0.002 0.000 0.216 420 A C 1.611 179.166 177.584 -0.048 0.000 1.181 420 A CA 1.309 53.225 52.037 -0.202 0.000 0.620 420 A CB -0.261 18.554 19.000 -0.308 0.000 0.819 420 A HN 0.202 nan 8.150 nan 0.000 0.442 421 N N 0.318 118.976 118.700 -0.070 0.000 2.446 421 N HA -0.059 4.682 4.740 0.002 0.000 0.179 421 N C 0.360 175.871 175.510 0.001 0.000 1.054 421 N CA 0.297 53.330 53.050 -0.029 0.000 0.905 421 N CB -0.433 38.027 38.487 -0.045 0.000 0.973 421 N HN 0.338 nan 8.380 nan 0.000 0.448 422 N N 1.195 119.897 118.700 0.005 0.000 3.027 422 N HA -0.003 4.738 4.740 0.002 0.000 0.309 422 N C -1.238 174.299 175.510 0.045 0.000 1.222 422 N CA 0.246 53.309 53.050 0.021 0.000 1.187 422 N CB -0.386 38.116 38.487 0.025 0.000 1.458 422 N HN -0.082 nan 8.380 nan 0.000 0.535 423 S N -0.866 114.858 115.700 0.040 0.000 2.533 423 S HA 0.254 4.725 4.470 0.002 0.000 0.271 423 S C 0.889 175.493 174.600 0.006 0.000 1.143 423 S CA -0.605 57.627 58.200 0.053 0.000 0.891 423 S CB 0.599 63.874 63.200 0.126 0.000 1.105 423 S HN 0.391 nan 8.310 nan 0.000 0.468 424 T N 1.061 115.565 114.554 -0.083 0.000 3.118 424 T HA 0.189 4.540 4.350 0.002 0.000 0.260 424 T C 0.397 174.989 174.700 -0.180 0.000 1.139 424 T CA 0.717 62.717 62.100 -0.166 0.000 1.085 424 T CB -0.512 68.196 68.868 -0.266 0.000 0.934 424 T HN 0.558 nan 8.240 nan 0.000 0.518 425 Y N 0.534 120.854 120.300 0.033 0.000 2.352 425 Y HA 0.573 5.124 4.550 0.002 0.000 0.326 425 Y C 1.173 177.087 175.900 0.024 0.000 1.166 425 Y CA -1.043 57.077 58.100 0.034 0.000 1.182 425 Y CB 1.856 40.343 38.460 0.044 0.000 1.216 425 Y HN 0.101 nan 8.280 nan 0.000 0.474 426 G N 2.183 111.101 108.800 0.197 0.000 5.252 426 G HA2 0.107 4.068 3.960 0.002 0.000 0.214 426 G HA3 0.107 4.068 3.960 0.002 0.000 0.214 426 G C 0.026 174.876 174.900 -0.082 0.000 0.817 426 G CA -0.214 44.916 45.100 0.049 0.000 0.715 426 G HN 0.603 nan 8.290 nan 0.000 0.480 427 L N 0.525 121.721 121.223 -0.046 0.000 2.068 427 L HA 0.703 5.045 4.340 0.002 0.000 0.204 427 L C 1.068 177.790 176.870 -0.247 0.000 1.076 427 L CA 2.119 56.869 54.840 -0.150 0.000 0.753 427 L CB 0.028 42.065 42.059 -0.038 0.000 0.910 427 L HN 0.400 nan 8.230 nan 0.000 0.439 428 A N -2.170 120.565 122.820 -0.142 0.000 2.581 428 A HA 0.886 5.207 4.320 0.002 0.000 0.290 428 A C -1.427 176.099 177.584 -0.096 0.000 1.119 428 A CA -0.135 51.772 52.037 -0.218 0.000 0.670 428 A CB 0.704 19.623 19.000 -0.135 0.000 1.280 428 A HN 0.539 nan 8.150 nan 0.000 0.425 429 A N -1.177 121.564 122.820 -0.132 0.000 2.566 429 A HA 1.036 5.357 4.320 0.002 0.000 0.290 429 A C -0.702 176.960 177.584 0.130 0.000 1.071 429 A CA 0.093 52.163 52.037 0.055 0.000 0.658 429 A CB 0.505 19.489 19.000 -0.026 0.000 1.285 429 A HN 2.715 nan 8.150 nan 0.000 0.427 430 A N -0.516 122.486 122.820 0.303 0.000 2.594 430 A HA 0.780 5.101 4.320 0.002 0.000 0.295 430 A C -1.608 176.192 177.584 0.359 0.000 1.071 430 A CA -0.434 51.843 52.037 0.400 0.000 0.685 430 A CB 1.508 20.980 19.000 0.786 0.000 1.285 430 A HN 1.813 nan 8.150 nan 0.000 0.405 431 V N 1.060 121.145 119.914 0.285 0.000 2.623 431 V HA 0.566 4.687 4.120 0.002 0.000 0.304 431 V C -1.609 174.616 176.094 0.218 0.000 1.054 431 V CA -0.268 62.190 62.300 0.265 0.000 0.882 431 V CB 1.503 33.403 31.823 0.128 0.000 1.002 431 V HN 0.707 nan 8.190 nan 0.000 0.424 432 F N 2.790 122.855 119.950 0.191 0.000 2.403 432 F HA 0.769 5.297 4.527 0.002 0.000 0.355 432 F C 0.357 176.270 175.800 0.189 0.000 1.119 432 F CA -0.248 57.880 58.000 0.214 0.000 1.007 432 F CB 2.013 41.152 39.000 0.232 0.000 1.194 432 F HN 0.503 nan 8.300 nan 0.000 0.443 433 T N 1.979 116.684 114.554 0.252 0.000 2.830 433 T HA 0.290 4.641 4.350 0.002 0.000 0.322 433 T C 0.117 174.902 174.700 0.141 0.000 1.501 433 T CA -0.671 61.547 62.100 0.196 0.000 1.036 433 T CB 1.504 70.469 68.868 0.161 0.000 1.379 433 T HN 0.636 nan 8.240 nan 0.000 0.493 434 K N 0.837 121.310 120.400 0.122 0.000 2.374 434 K HA 0.200 4.521 4.320 0.002 0.000 0.196 434 K C -0.288 176.351 176.600 0.065 0.000 1.023 434 K CA -0.039 56.299 56.287 0.085 0.000 1.103 434 K CB 0.290 32.838 32.500 0.080 0.000 0.848 434 K HN 0.472 nan 8.250 nan 0.000 0.528 435 D N 0.608 121.052 120.400 0.073 0.000 2.249 435 D HA 0.036 4.678 4.640 0.002 0.000 0.246 435 D C 0.785 177.118 176.300 0.054 0.000 1.114 435 D CA -0.338 53.697 54.000 0.059 0.000 0.854 435 D CB 1.187 42.024 40.800 0.062 0.000 1.132 435 D HN -0.183 nan 8.370 nan 0.000 0.461 436 L N 4.026 125.274 121.223 0.041 0.000 1.970 436 L HA -0.145 4.196 4.340 0.002 0.000 0.212 436 L C 1.258 178.156 176.870 0.047 0.000 1.071 436 L CA 2.006 56.868 54.840 0.038 0.000 0.751 436 L CB -0.490 41.586 42.059 0.029 0.000 0.889 436 L HN 0.519 nan 8.230 nan 0.000 0.432 437 D N -0.424 120.004 120.400 0.046 0.000 2.117 437 D HA -0.173 4.468 4.640 0.002 0.000 0.197 437 D C 2.217 178.569 176.300 0.086 0.000 0.987 437 D CA 1.313 55.346 54.000 0.054 0.000 0.829 437 D CB -0.065 40.752 40.800 0.029 0.000 0.961 437 D HN 0.405 nan 8.370 nan 0.000 0.460 438 K N 0.519 120.967 120.400 0.080 0.000 2.097 438 K HA -0.021 4.301 4.320 0.002 0.000 0.205 438 K C 2.123 178.803 176.600 0.134 0.000 1.050 438 K CA 1.035 57.391 56.287 0.115 0.000 0.938 438 K CB -0.046 32.515 32.500 0.102 0.000 0.718 438 K HN 0.017 nan 8.250 nan 0.000 0.442 439 A N 2.030 124.907 122.820 0.095 0.000 1.877 439 A HA -0.207 4.114 4.320 0.002 0.000 0.216 439 A C 1.851 179.470 177.584 0.059 0.000 1.186 439 A CA 1.734 53.813 52.037 0.070 0.000 0.620 439 A CB -0.490 18.539 19.000 0.048 0.000 0.822 439 A HN 0.225 nan 8.150 nan 0.000 0.443 440 N N -1.604 117.136 118.700 0.067 0.000 2.142 440 N HA -0.140 4.601 4.740 0.002 0.000 0.186 440 N C 1.622 177.173 175.510 0.068 0.000 1.023 440 N CA 1.598 54.680 53.050 0.053 0.000 0.852 440 N CB -0.616 37.903 38.487 0.053 0.000 0.998 440 N HN 0.645 nan 8.380 nan 0.000 0.424 441 Y N 1.806 122.104 120.300 -0.004 0.000 2.128 441 Y HA -0.110 4.441 4.550 0.002 0.000 0.284 441 Y C 2.186 178.075 175.900 -0.020 0.000 1.154 441 Y CA 1.462 59.557 58.100 -0.009 0.000 1.149 441 Y CB -0.414 38.044 38.460 -0.003 0.000 0.976 441 Y HN -0.023 nan 8.280 nan 0.000 0.505 442 L N -0.436 120.783 121.223 -0.007 0.000 2.072 442 L HA -0.182 4.159 4.340 0.002 0.000 0.205 442 L C 2.725 179.516 176.870 -0.132 0.000 1.079 442 L CA 1.462 56.240 54.840 -0.103 0.000 0.752 442 L CB -0.897 41.171 42.059 0.015 0.000 0.906 442 L HN 0.364 nan 8.230 nan 0.000 0.436 443 S N -0.757 114.894 115.700 -0.081 0.000 2.400 443 S HA -0.304 4.167 4.470 0.002 0.000 0.232 443 S C 1.881 176.406 174.600 -0.124 0.000 1.025 443 S CA 1.487 59.629 58.200 -0.095 0.000 0.993 443 S CB -0.365 62.795 63.200 -0.067 0.000 0.808 443 S HN 0.516 nan 8.310 nan 0.000 0.478 444 Q N 0.975 120.694 119.800 -0.134 0.000 2.123 444 Q HA 0.162 4.503 4.340 0.002 0.000 0.196 444 Q C 2.225 178.122 176.000 -0.172 0.000 0.958 444 Q CA 0.934 56.657 55.803 -0.134 0.000 0.841 444 Q CB -0.403 28.265 28.738 -0.115 0.000 0.915 444 Q HN 0.686 nan 8.270 nan 0.000 0.455 445 A N 0.782 123.437 122.820 -0.275 0.000 1.970 445 A HA 0.102 4.423 4.320 0.002 0.000 0.216 445 A C 0.976 178.444 177.584 -0.194 0.000 1.170 445 A CA 0.073 51.933 52.037 -0.295 0.000 0.645 445 A CB -0.342 18.337 19.000 -0.534 0.000 0.816 445 A HN 0.366 nan 8.150 nan 0.000 0.447 446 L N 1.097 122.210 121.223 -0.183 0.000 2.534 446 L HA 0.009 4.351 4.340 0.002 0.000 0.271 446 L C 0.111 176.899 176.870 -0.136 0.000 1.178 446 L CA -0.050 54.699 54.840 -0.151 0.000 0.907 446 L CB 0.334 42.303 42.059 -0.150 0.000 1.164 446 L HN 0.418 nan 8.230 nan 0.000 0.482 447 Q N 3.676 123.420 119.800 -0.093 0.000 3.027 447 Q HA 0.466 4.807 4.340 0.002 0.000 0.260 447 Q C -0.292 175.585 176.000 -0.204 0.000 1.379 447 Q CA -0.265 55.523 55.803 -0.025 0.000 1.038 447 Q CB 0.710 29.494 28.738 0.076 0.000 1.578 447 Q HN 0.702 nan 8.270 nan 0.000 0.571 448 A N -0.443 122.058 122.820 -0.531 0.000 2.515 448 A HA 0.717 5.038 4.320 0.002 0.000 0.296 448 A C 0.850 177.750 177.584 -1.141 0.000 1.094 448 A CA -0.438 51.184 52.037 -0.692 0.000 0.718 448 A CB 1.222 19.988 19.000 -0.389 0.000 1.307 448 A HN 0.519 nan 8.150 nan 0.000 0.408 449 G N -0.389 107.831 108.800 -0.966 0.000 2.430 449 G HA2 0.324 4.286 3.960 0.002 0.000 0.216 449 G HA3 0.324 4.286 3.960 0.002 0.000 0.216 449 G C 0.423 174.973 174.900 -0.582 0.000 1.146 449 G CA 1.469 46.104 45.100 -0.774 0.000 0.793 449 G HN 0.783 nan 8.290 nan 0.000 0.537 450 T N 0.142 114.328 114.554 -0.613 0.000 2.879 450 T HA 0.504 4.855 4.350 0.002 0.000 0.290 450 T C -1.041 173.197 174.700 -0.771 0.000 0.993 450 T CA -0.380 61.299 62.100 -0.702 0.000 0.975 450 T CB 2.626 70.969 68.868 -0.876 0.000 0.981 450 T HN -0.106 nan 8.240 nan 0.000 0.439 451 V N 4.012 123.550 119.914 -0.626 0.000 2.357 451 V HA 0.429 4.550 4.120 0.002 0.000 0.284 451 V C -0.612 175.236 176.094 -0.411 0.000 1.018 451 V CA -1.002 61.027 62.300 -0.451 0.000 0.841 451 V CB 1.153 32.820 31.823 -0.260 0.000 0.991 451 V HN 0.762 nan 8.190 nan 0.000 0.437 452 W N 3.667 124.861 121.300 -0.177 0.000 2.365 452 W HA 0.599 5.260 4.660 0.002 0.000 0.316 452 W C -0.539 175.902 176.519 -0.130 0.000 1.164 452 W CA -0.709 56.534 57.345 -0.170 0.000 1.204 452 W CB 1.818 31.139 29.460 -0.231 0.000 1.213 452 W HN 0.258 nan 8.180 nan 0.000 0.539 453 V N 5.111 125.070 119.914 0.075 0.000 2.378 453 V HA 0.123 4.244 4.120 0.002 0.000 0.288 453 V C 0.267 176.253 176.094 -0.180 0.000 1.016 453 V CA -0.845 61.422 62.300 -0.056 0.000 0.840 453 V CB 0.993 32.802 31.823 -0.023 0.000 0.994 453 V HN 0.671 nan 8.190 nan 0.000 0.431 454 N N 2.087 120.450 118.700 -0.561 0.000 2.741 454 N HA -0.178 4.563 4.740 0.002 0.000 0.250 454 N C -0.216 175.109 175.510 -0.307 0.000 1.115 454 N CA 1.331 53.946 53.050 -0.725 0.000 0.724 454 N CB -1.110 37.311 38.487 -0.111 0.000 1.090 454 N HN 1.022 nan 8.380 nan 0.000 0.558 455 C N -4.075 115.017 119.300 -0.347 0.000 3.284 455 C HA 0.819 5.281 4.460 0.002 0.000 0.348 455 C C -1.031 174.044 174.990 0.141 0.000 1.448 455 C CA -1.297 57.776 59.018 0.091 0.000 1.223 455 C CB 1.882 29.687 27.740 0.108 0.000 1.588 455 C HN 0.250 nan 8.230 nan 0.000 0.451 456 Y N -0.118 120.043 120.300 -0.231 0.000 2.558 456 Y HA 0.469 5.020 4.550 0.002 0.000 0.333 456 Y C -0.218 175.058 175.900 -1.039 0.000 1.125 456 Y CA 0.460 58.167 58.100 -0.656 0.000 1.039 456 Y CB 1.390 39.772 38.460 -0.130 0.000 1.331 456 Y HN 1.016 nan 8.280 nan 0.000 0.456 457 D N 1.671 120.757 120.400 -2.191 0.000 2.945 457 D HA -0.143 4.498 4.640 0.002 0.000 0.225 457 D C -0.838 175.094 176.300 -0.614 0.000 1.158 457 D CA 0.997 54.344 54.000 -1.089 0.000 0.805 457 D CB -1.082 39.502 40.800 -0.359 0.000 1.098 457 D HN 0.162 nan 8.370 nan 0.000 0.426 458 V N 1.431 120.792 119.914 -0.922 0.000 2.370 458 V HA 0.220 4.341 4.120 0.002 0.000 0.257 458 V C 0.554 176.585 176.094 -0.104 0.000 1.064 458 V CA -0.002 62.146 62.300 -0.252 0.000 0.975 458 V CB -0.330 31.416 31.823 -0.128 0.000 1.067 458 V HN -0.021 nan 8.190 nan 0.000 0.485 459 F N 2.608 122.590 119.950 0.054 0.000 2.450 459 F HA 0.791 5.319 4.527 0.003 0.000 0.332 459 F C 0.829 176.638 175.800 0.016 0.000 1.093 459 F CA -0.425 57.608 58.000 0.054 0.000 1.003 459 F CB 2.014 41.026 39.000 0.020 0.000 1.151 459 F HN 0.490 nan 8.300 nan 0.000 0.474 460 G N 0.244 109.127 108.800 0.138 0.000 2.571 460 G HA2 0.522 4.483 3.960 0.002 0.000 0.304 460 G HA3 0.522 4.483 3.960 0.002 0.000 0.304 460 G C 0.154 174.995 174.900 -0.098 0.000 1.314 460 G CA -0.423 44.690 45.100 0.022 0.000 0.975 460 G HN 0.857 nan 8.290 nan 0.000 0.485 461 A N 0.693 123.385 122.820 -0.213 0.000 2.024 461 A HA -0.072 4.250 4.320 0.002 0.000 0.220 461 A C 2.119 179.166 177.584 -0.895 0.000 1.164 461 A CA 1.915 53.655 52.037 -0.496 0.000 0.643 461 A CB -0.171 18.513 19.000 -0.526 0.000 0.806 461 A HN 0.584 nan 8.150 nan 0.000 0.451 462 Q N -0.066 119.348 119.800 -0.642 0.000 2.269 462 Q HA 0.143 4.484 4.340 0.002 0.000 0.201 462 Q C 0.447 176.400 176.000 -0.079 0.000 0.946 462 Q CA 0.738 56.307 55.803 -0.389 0.000 0.877 462 Q CB 0.078 28.753 28.738 -0.106 0.000 0.963 462 Q HN 0.458 nan 8.270 nan 0.000 0.472 463 S N 2.380 118.036 115.700 -0.073 0.000 2.480 463 S HA 0.375 4.846 4.470 0.002 0.000 0.286 463 S C -2.427 172.168 174.600 -0.008 0.000 1.180 463 S CA -1.349 56.849 58.200 -0.004 0.000 1.075 463 S CB 1.060 64.249 63.200 -0.018 0.000 0.996 463 S HN 0.063 nan 8.310 nan 0.000 0.487 464 P HA 0.311 nan 4.420 nan 0.000 0.274 464 P C -1.008 176.288 177.300 -0.006 0.000 1.231 464 P CA -0.298 62.789 63.100 -0.022 0.000 0.790 464 P CB 0.423 32.016 31.700 -0.179 0.000 0.951 465 F N 1.110 120.964 119.950 -0.160 0.000 2.569 465 F HA 0.696 5.224 4.527 0.002 0.000 0.312 465 F C -0.357 175.398 175.800 -0.075 0.000 1.109 465 F CA 0.181 58.109 58.000 -0.121 0.000 0.919 465 F CB 2.188 41.173 39.000 -0.025 0.000 1.211 465 F HN 0.679 nan 8.300 nan 0.000 0.446 466 G N 2.116 110.385 108.800 -0.884 0.000 2.325 466 G HA2 0.469 4.431 3.960 0.002 0.000 0.297 466 G HA3 0.469 4.431 3.960 0.002 0.000 0.297 466 G C -1.606 172.991 174.900 -0.504 0.000 1.448 466 G CA -0.216 44.530 45.100 -0.589 0.000 0.838 466 G HN 1.052 nan 8.290 nan 0.000 0.579 467 G N -1.238 107.404 108.800 -0.264 0.000 2.471 467 G HA2 0.631 4.593 3.960 0.002 0.000 0.332 467 G HA3 0.631 4.593 3.960 0.002 0.000 0.332 467 G C -1.002 173.972 174.900 0.124 0.000 1.176 467 G CA -0.566 44.459 45.100 -0.126 0.000 0.949 467 G HN 0.435 nan 8.290 nan 0.000 0.488 468 Y N 0.417 120.652 120.300 -0.108 0.000 2.408 468 Y HA 0.375 4.927 4.550 0.002 0.000 0.324 468 Y C 1.590 177.468 175.900 -0.036 0.000 1.302 468 Y CA -1.178 56.876 58.100 -0.077 0.000 1.384 468 Y CB 0.887 39.300 38.460 -0.079 0.000 1.367 468 Y HN 0.809 nan 8.280 nan 0.000 0.525 469 K N -0.602 119.860 120.400 0.103 0.000 1.931 469 K HA -0.283 4.039 4.320 0.002 0.000 0.126 469 K C 0.736 177.358 176.600 0.037 0.000 1.372 469 K CA 1.738 58.051 56.287 0.043 0.000 0.483 469 K CB -1.112 31.419 32.500 0.052 0.000 0.562 469 K HN 0.485 nan 8.250 nan 0.000 0.923 470 M N 0.883 120.498 119.600 0.024 0.000 2.568 470 M HA 0.049 4.530 4.480 0.002 0.000 0.226 470 M C 1.045 177.433 176.300 0.146 0.000 1.148 470 M CA 0.944 56.256 55.300 0.019 0.000 1.007 470 M CB -0.117 32.416 32.600 -0.112 0.000 1.651 470 M HN 0.306 nan 8.290 nan 0.000 0.488 471 S N 0.493 116.307 115.700 0.190 0.000 2.593 471 S HA 0.386 4.857 4.470 0.002 0.000 0.217 471 S C 1.056 175.727 174.600 0.117 0.000 0.966 471 S CA 0.462 58.792 58.200 0.217 0.000 0.914 471 S CB 0.124 63.422 63.200 0.163 0.000 0.776 471 S HN 0.773 nan 8.310 nan 0.000 0.523 472 G N 1.016 109.872 108.800 0.094 0.000 2.384 472 G HA2 0.100 4.061 3.960 0.002 0.000 0.668 472 G HA3 0.100 4.061 3.960 0.002 0.000 0.668 472 G C -0.839 174.081 174.900 0.033 0.000 1.280 472 G CA -0.535 44.606 45.100 0.069 0.000 0.992 472 G HN 0.706 nan 8.290 nan 0.000 0.512 473 S N -0.816 114.897 115.700 0.021 0.000 2.536 473 S HA 1.039 5.510 4.470 0.002 0.000 0.287 473 S C 0.514 175.106 174.600 -0.014 0.000 1.101 473 S CA 0.503 58.699 58.200 -0.006 0.000 0.950 473 S CB 1.686 64.878 63.200 -0.013 0.000 1.056 473 S HN 3.017 nan 8.310 nan 0.000 0.481 474 G N 1.715 110.498 108.800 -0.029 0.000 2.756 474 G HA2 0.083 4.044 3.960 0.002 0.000 0.678 474 G HA3 0.083 4.044 3.960 0.002 0.000 0.678 474 G C -1.395 173.483 174.900 -0.036 0.000 1.349 474 G CA -1.048 44.034 45.100 -0.030 0.000 0.847 474 G HN 0.817 nan 8.290 nan 0.000 0.548 475 R N 0.263 120.751 120.500 -0.020 0.000 2.744 475 R HA 0.597 4.939 4.340 0.002 0.000 0.279 475 R C -0.349 175.968 176.300 0.028 0.000 0.977 475 R CA -0.713 55.371 56.100 -0.028 0.000 0.906 475 R CB 1.898 32.162 30.300 -0.060 0.000 1.197 475 R HN 0.766 nan 8.270 nan 0.000 0.463 476 E N 2.277 122.494 120.200 0.027 0.000 2.244 476 E HA 0.618 4.969 4.350 0.002 0.000 0.266 476 E C -0.296 176.265 176.600 -0.064 0.000 0.914 476 E CA -0.879 55.525 56.400 0.006 0.000 0.794 476 E CB 2.004 31.702 29.700 -0.003 0.000 1.210 476 E HN 0.341 nan 8.360 nan 0.000 0.414 477 L N -0.045 121.173 121.223 -0.009 0.000 0.586 477 L HA -0.233 4.108 4.340 0.002 0.000 0.356 477 L C 0.637 177.615 176.870 0.181 0.000 0.947 477 L CA 0.579 55.448 54.840 0.048 0.000 1.223 477 L CB -1.438 40.468 42.059 -0.255 0.000 0.018 477 L HN 1.016 nan 8.230 nan 0.000 0.091 478 G N 0.070 108.937 108.800 0.111 0.000 2.692 478 G HA2 -0.300 3.661 3.960 0.002 0.000 0.248 478 G HA3 -0.300 3.661 3.960 0.002 0.000 0.248 478 G C 0.391 175.483 174.900 0.320 0.000 1.340 478 G CA 0.988 46.252 45.100 0.273 0.000 0.896 478 G HN 1.166 nan 8.290 nan 0.000 0.570 479 E N -1.058 119.274 120.200 0.220 0.000 2.152 479 E HA -0.062 4.289 4.350 0.002 0.000 0.192 479 E C 2.204 178.628 176.600 -0.294 0.000 0.983 479 E CA 1.544 57.762 56.400 -0.303 0.000 0.818 479 E CB -0.130 29.451 29.700 -0.199 0.000 0.758 479 E HN 0.623 nan 8.360 nan 0.000 0.467 480 Y N -0.078 120.201 120.300 -0.034 0.000 2.274 480 Y HA -0.062 4.489 4.550 0.002 0.000 0.290 480 Y C 2.448 178.327 175.900 -0.036 0.000 1.145 480 Y CA 1.076 59.162 58.100 -0.023 0.000 1.203 480 Y CB -0.783 37.681 38.460 0.007 0.000 0.984 480 Y HN 0.152 nan 8.280 nan 0.000 0.533 481 G N -0.009 108.897 108.800 0.177 0.000 2.501 481 G HA2 -0.199 3.762 3.960 0.002 0.000 0.220 481 G HA3 -0.199 3.762 3.960 0.002 0.000 0.220 481 G C 1.487 176.432 174.900 0.075 0.000 1.114 481 G CA 0.841 46.032 45.100 0.152 0.000 0.757 481 G HN 0.413 nan 8.290 nan 0.000 0.559 482 L N -0.861 120.290 121.223 -0.120 0.000 2.341 482 L HA 0.063 4.404 4.340 0.002 0.000 0.214 482 L C 2.908 179.651 176.870 -0.210 0.000 1.115 482 L CA 0.374 55.020 54.840 -0.324 0.000 0.820 482 L CB -0.202 41.249 42.059 -1.012 0.000 0.944 482 L HN 0.236 nan 8.230 nan 0.000 0.452 483 Q N 0.202 119.939 119.800 -0.104 0.000 2.119 483 Q HA -0.125 4.216 4.340 0.002 0.000 0.201 483 Q C 2.334 178.302 176.000 -0.053 0.000 0.972 483 Q CA 1.567 57.359 55.803 -0.018 0.000 0.847 483 Q CB -0.143 28.614 28.738 0.033 0.000 0.903 483 Q HN 0.527 nan 8.270 nan 0.000 0.433 484 A N -0.657 122.098 122.820 -0.108 0.000 2.168 484 A HA -0.100 4.221 4.320 0.002 0.000 0.215 484 A C 0.789 178.109 177.584 -0.441 0.000 1.152 484 A CA 0.765 52.636 52.037 -0.276 0.000 0.716 484 A CB -0.209 18.571 19.000 -0.366 0.000 0.794 484 A HN 0.418 nan 8.150 nan 0.000 0.465 485 Y N -0.631 119.634 120.300 -0.058 0.000 2.555 485 Y HA 0.206 4.757 4.550 0.002 0.000 0.259 485 Y C 0.354 176.246 175.900 -0.013 0.000 1.179 485 Y CA -0.003 58.070 58.100 -0.044 0.000 1.230 485 Y CB 0.631 39.052 38.460 -0.065 0.000 1.146 485 Y HN 0.065 nan 8.280 nan 0.000 0.526 486 T N 0.923 115.519 114.554 0.070 0.000 2.856 486 T HA 0.345 4.697 4.350 0.002 0.000 0.283 486 T C -0.759 173.944 174.700 0.005 0.000 1.008 486 T CA -0.870 61.274 62.100 0.074 0.000 0.997 486 T CB 1.958 70.890 68.868 0.107 0.000 0.992 486 T HN -0.071 nan 8.240 nan 0.000 0.454 487 K N 2.150 122.564 120.400 0.024 0.000 2.244 487 K HA 0.631 4.953 4.320 0.002 0.000 0.260 487 K C -1.178 175.408 176.600 -0.024 0.000 0.951 487 K CA -0.668 55.619 56.287 0.000 0.000 0.826 487 K CB 1.388 33.915 32.500 0.046 0.000 1.108 487 K HN 0.325 nan 8.250 nan 0.000 0.433 488 V N 4.692 124.572 119.914 -0.057 0.000 2.350 488 V HA 0.241 4.362 4.120 0.002 0.000 0.276 488 V C -0.101 175.986 176.094 -0.012 0.000 1.028 488 V CA -0.630 61.641 62.300 -0.048 0.000 0.860 488 V CB 1.030 32.803 31.823 -0.084 0.000 0.990 488 V HN 0.644 nan 8.190 nan 0.000 0.453 489 K N 3.441 123.849 120.400 0.013 0.000 2.240 489 K HA 0.485 4.806 4.320 0.002 0.000 0.271 489 K C -0.426 176.128 176.600 -0.076 0.000 1.018 489 K CA -0.328 55.944 56.287 -0.025 0.000 0.874 489 K CB 1.128 33.622 32.500 -0.010 0.000 1.098 489 K HN 0.687 nan 8.250 nan 0.000 0.458 490 T N 3.205 117.687 114.554 -0.120 0.000 2.767 490 T HA 0.269 4.620 4.350 0.002 0.000 0.288 490 T C -0.595 173.923 174.700 -0.303 0.000 0.963 490 T CA -0.596 61.382 62.100 -0.202 0.000 1.019 490 T CB 1.194 69.969 68.868 -0.155 0.000 0.923 490 T HN 0.287 nan 8.240 nan 0.000 0.468 491 V N 4.029 123.611 119.914 -0.554 0.000 2.384 491 V HA 0.478 4.599 4.120 0.002 0.000 0.287 491 V C 0.186 175.931 176.094 -0.582 0.000 1.020 491 V CA -0.687 61.234 62.300 -0.631 0.000 0.850 491 V CB 1.690 32.907 31.823 -1.011 0.000 0.987 491 V HN 0.951 nan 8.190 nan 0.000 0.436 492 T N 4.599 118.961 114.554 -0.319 0.000 2.815 492 T HA 0.555 4.906 4.350 0.002 0.000 0.289 492 T C -0.457 174.212 174.700 -0.050 0.000 1.000 492 T CA -0.344 61.631 62.100 -0.209 0.000 0.958 492 T CB 1.440 70.166 68.868 -0.237 0.000 0.944 492 T HN 0.344 nan 8.240 nan 0.000 0.442 493 V N 4.075 124.043 119.914 0.090 0.000 2.448 493 V HA 0.433 4.555 4.120 0.002 0.000 0.295 493 V C 0.396 176.698 176.094 0.348 0.000 1.025 493 V CA -1.174 61.249 62.300 0.207 0.000 0.859 493 V CB 1.685 33.662 31.823 0.257 0.000 0.988 493 V HN 0.752 nan 8.190 nan 0.000 0.431 494 K N 4.224 124.815 120.400 0.318 0.000 2.447 494 K HA 0.384 4.705 4.320 0.002 0.000 0.281 494 K C -0.430 176.223 176.600 0.089 0.000 1.031 494 K CA -0.128 56.290 56.287 0.217 0.000 1.019 494 K CB 0.821 33.419 32.500 0.163 0.000 0.918 494 K HN 0.682 nan 8.250 nan 0.000 0.476 495 V N 2.152 122.054 119.914 -0.020 0.000 2.960 495 V HA 0.412 4.534 4.120 0.002 0.000 0.315 495 V C -2.094 173.955 176.094 -0.075 0.000 1.087 495 V CA -1.969 60.324 62.300 -0.012 0.000 0.982 495 V CB 1.333 33.171 31.823 0.026 0.000 1.039 495 V HN 0.672 nan 8.190 nan 0.000 0.437 496 P HA -0.115 nan 4.420 nan 0.000 0.212 496 P C 0.056 177.312 177.300 -0.074 0.000 1.178 496 P CA 1.420 64.487 63.100 -0.055 0.000 0.915 496 P CB 0.128 31.806 31.700 -0.037 0.000 0.788 497 Q N -1.009 118.751 119.800 -0.067 0.000 2.406 497 Q HA 0.135 4.477 4.340 0.002 0.000 0.244 497 Q C -0.915 175.051 176.000 -0.056 0.000 0.884 497 Q CA -0.745 55.017 55.803 -0.068 0.000 0.813 497 Q CB 1.013 29.721 28.738 -0.050 0.000 1.368 497 Q HN -0.188 nan 8.270 nan 0.000 0.439 498 K N 3.765 124.128 120.400 -0.061 0.000 2.451 498 K HA 0.167 4.489 4.320 0.002 0.000 0.280 498 K C -1.096 175.491 176.600 -0.021 0.000 1.020 498 K CA 0.551 56.820 56.287 -0.030 0.000 1.008 498 K CB 0.449 32.941 32.500 -0.013 0.000 0.917 498 K HN 0.711 nan 8.250 nan 0.000 0.478 499 N N 1.215 119.905 118.700 -0.016 0.000 2.321 499 N HA 0.126 4.867 4.740 0.002 0.000 0.290 499 N C -0.647 174.859 175.510 -0.007 0.000 1.212 499 N CA -0.511 52.531 53.050 -0.014 0.000 0.767 499 N CB 1.787 40.261 38.487 -0.022 0.000 1.494 499 N HN 0.678 nan 8.380 nan 0.000 0.479 500 S N 0.000 115.698 115.700 -0.003 0.000 2.498 500 S HA 0.000 4.471 4.470 0.002 0.000 0.327 500 S CA 0.000 58.201 58.200 0.001 0.000 1.107 500 S CB 0.000 63.202 63.200 0.003 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517