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_B DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF 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 0.000 177.598 177.584 0.023 0.000 1.274 7 A CA 0.000 52.067 52.037 0.050 0.000 0.836 7 A CB 0.000 19.019 19.000 0.031 0.000 0.831 8 V N 2.184 122.066 119.914 -0.053 0.000 2.409 8 V HA 0.552 4.646 4.120 -0.043 0.000 0.291 8 V C -2.214 173.778 176.094 -0.170 0.000 1.020 8 V CA -1.156 60.999 62.300 -0.242 0.000 0.848 8 V CB 1.134 32.855 31.823 -0.170 0.000 0.990 8 V HN 0.821 nan 8.190 nan 0.000 0.430 9 P HA 0.372 nan 4.420 nan 0.000 0.271 9 P C -0.164 177.146 177.300 0.017 0.000 1.218 9 P CA -0.192 62.859 63.100 -0.082 0.000 0.780 9 P CB 0.571 32.227 31.700 -0.073 0.000 0.901 10 A N 4.106 126.922 122.820 -0.006 0.000 2.540 10 A HA 0.326 4.620 4.320 -0.043 0.000 0.239 10 A C -1.926 175.574 177.584 -0.140 0.000 1.061 10 A CA -0.554 51.453 52.037 -0.050 0.000 0.758 10 A CB -1.234 17.732 19.000 -0.057 0.000 0.991 10 A HN 0.421 nan 8.150 nan 0.000 0.502 11 P HA 0.195 nan 4.420 nan 0.000 0.286 11 P C -0.690 176.376 177.300 -0.389 0.000 1.261 11 P CA -0.823 61.928 63.100 -0.582 0.000 0.821 11 P CB 0.653 31.693 31.700 -1.100 0.000 1.013 12 N N 2.025 120.560 118.700 -0.275 0.000 2.399 12 N HA -0.007 4.707 4.740 -0.043 0.000 0.259 12 N C 0.721 175.945 175.510 -0.478 0.000 1.160 12 N CA 0.343 53.236 53.050 -0.262 0.000 0.946 12 N CB 0.262 38.692 38.487 -0.094 0.000 1.156 12 N HN 0.272 nan 8.380 nan 0.000 0.489 13 Q N 1.560 120.956 119.800 -0.674 0.000 2.472 13 Q HA 0.016 4.330 4.340 -0.043 0.000 0.208 13 Q C -0.237 175.407 176.000 -0.594 0.000 0.958 13 Q CA 0.746 55.855 55.803 -1.156 0.000 0.932 13 Q CB 0.409 28.549 28.738 -0.997 0.000 1.007 13 Q HN 0.577 nan 8.270 nan 0.000 0.508 14 Q N 0.904 120.509 119.800 -0.326 0.000 2.719 14 Q HA 0.255 4.570 4.340 -0.043 0.000 0.376 14 Q C -2.446 173.492 176.000 -0.102 0.000 0.856 14 Q CA -1.403 54.297 55.803 -0.170 0.000 1.038 14 Q CB 1.196 29.851 28.738 -0.138 0.000 1.418 14 Q HN 0.214 nan 8.270 nan 0.000 0.395 15 P HA 0.033 nan 4.420 nan 0.000 0.271 15 P C 0.000 177.316 177.300 0.026 0.000 1.216 15 P CA 0.001 63.117 63.100 0.027 0.000 0.776 15 P CB 1.259 32.948 31.700 -0.018 0.000 0.881 16 E N 1.458 121.688 120.200 0.050 0.000 2.383 16 E HA 0.212 4.536 4.350 -0.043 0.000 0.264 16 E C -0.787 175.673 176.600 -0.234 0.000 1.050 16 E CA -0.615 55.671 56.400 -0.189 0.000 0.896 16 E CB 0.687 30.148 29.700 -0.399 0.000 0.982 16 E HN 0.145 nan 8.360 nan 0.000 0.424 17 V N 5.551 125.263 119.914 -0.336 0.000 2.427 17 V HA 0.162 4.257 4.120 -0.043 0.000 0.286 17 V C -0.056 175.798 176.094 -0.401 0.000 1.034 17 V CA -0.112 62.064 62.300 -0.207 0.000 0.893 17 V CB 1.042 32.796 31.823 -0.116 0.000 0.982 17 V HN 0.721 nan 8.190 nan 0.000 0.452 18 F N 1.275 121.262 119.950 0.062 0.000 2.711 18 F HA 0.277 4.777 4.527 -0.043 0.000 0.296 18 F C 0.884 176.571 175.800 -0.189 0.000 1.096 18 F CA -0.083 57.905 58.000 -0.021 0.000 1.280 18 F CB 0.422 39.459 39.000 0.061 0.000 1.060 18 F HN 0.368 nan 8.300 nan 0.000 0.608 19 C N 2.243 121.523 119.300 -0.033 0.000 2.346 19 C HA 0.450 4.884 4.460 -0.043 0.000 0.326 19 C C 0.268 175.061 174.990 -0.328 0.000 1.224 19 C CA -0.807 57.936 59.018 -0.459 0.000 1.408 19 C CB 0.098 27.567 27.740 -0.451 0.000 2.089 19 C HN 0.525 nan 8.230 nan 0.000 0.456 20 N N 1.379 119.854 118.700 -0.375 0.000 2.381 20 N HA 0.084 4.798 4.740 -0.043 0.000 0.257 20 N C -0.452 175.020 175.510 -0.063 0.000 1.409 20 N CA -0.259 52.690 53.050 -0.169 0.000 0.836 20 N CB 0.049 38.444 38.487 -0.154 0.000 1.384 20 N HN 0.769 nan 8.380 nan 0.000 0.490 21 Q N -0.145 119.667 119.800 0.019 0.000 2.962 21 Q HA 0.579 4.894 4.340 -0.043 0.000 0.282 21 Q C -0.597 175.766 176.000 0.606 0.000 1.058 21 Q CA -1.008 54.978 55.803 0.306 0.000 0.854 21 Q CB 1.926 30.871 28.738 0.345 0.000 1.441 21 Q HN 0.130 nan 8.270 nan 0.000 0.497 22 I N 1.140 122.028 120.570 0.529 0.000 2.395 22 I HA 0.171 4.315 4.170 -0.043 0.000 0.289 22 I C -0.798 175.562 176.117 0.405 0.000 1.023 22 I CA -0.164 61.394 61.300 0.430 0.000 1.350 22 I CB 0.506 38.667 38.000 0.268 0.000 1.409 22 I HN 0.364 nan 8.210 nan 0.000 0.507 23 F N 8.226 128.170 119.950 -0.011 0.000 2.334 23 F HA 0.594 5.096 4.527 -0.042 0.000 0.367 23 F C -0.483 175.198 175.800 -0.199 0.000 1.115 23 F CA -0.429 57.328 58.000 -0.404 0.000 1.116 23 F CB 0.309 38.887 39.000 -0.703 0.000 1.230 23 F HN 0.172 nan 8.300 nan 0.000 0.484 24 I N 5.635 125.930 120.570 -0.457 0.000 2.534 24 I HA 0.208 4.352 4.170 -0.043 0.000 0.288 24 I C -0.370 175.506 176.117 -0.402 0.000 1.077 24 I CA -1.033 60.038 61.300 -0.382 0.000 1.051 24 I CB 1.770 39.540 38.000 -0.384 0.000 1.234 24 I HN 0.472 nan 8.210 nan 0.000 0.425 25 N N 4.771 123.237 118.700 -0.390 0.000 2.740 25 N HA -0.240 4.474 4.740 -0.043 0.000 0.248 25 N C 0.039 175.301 175.510 -0.414 0.000 1.062 25 N CA 1.255 54.129 53.050 -0.293 0.000 0.704 25 N CB -1.063 37.338 38.487 -0.142 0.000 0.968 25 N HN 0.955 nan 8.380 nan 0.000 0.547 26 N N -1.923 116.291 118.700 -0.810 0.000 2.741 26 N HA -0.222 4.492 4.740 -0.043 0.000 0.251 26 N C -1.087 173.997 175.510 -0.709 0.000 1.112 26 N CA 0.932 53.504 53.050 -0.798 0.000 0.750 26 N CB -0.191 38.175 38.487 -0.202 0.000 1.119 26 N HN 0.384 nan 8.380 nan 0.000 0.561 27 E N -0.365 119.326 120.200 -0.849 0.000 2.238 27 E HA 0.314 4.638 4.350 -0.043 0.000 0.267 27 E C -0.726 175.536 176.600 -0.564 0.000 0.887 27 E CA -0.406 55.688 56.400 -0.510 0.000 0.769 27 E CB 0.744 30.269 29.700 -0.292 0.000 1.187 27 E HN 0.153 nan 8.360 nan 0.000 0.416 28 W N 2.534 123.718 121.300 -0.194 0.000 2.335 28 W HA 0.280 4.914 4.660 -0.043 0.000 0.307 28 W C 0.597 176.974 176.519 -0.237 0.000 1.117 28 W CA -0.354 56.962 57.345 -0.048 0.000 1.228 28 W CB 0.793 30.286 29.460 0.056 0.000 1.240 28 W HN 0.237 nan 8.180 nan 0.000 0.468 29 H N 2.027 121.260 119.070 0.272 0.000 2.622 29 H HA 0.222 4.752 4.556 -0.043 0.000 0.363 29 H C -0.457 174.978 175.328 0.178 0.000 1.151 29 H CA -0.977 55.169 56.048 0.163 0.000 1.184 29 H CB 1.825 31.637 29.762 0.083 0.000 1.643 29 H HN 0.242 nan 8.280 nan 0.000 0.531 30 D N 0.727 121.272 120.400 0.241 0.000 2.358 30 D HA 0.227 4.841 4.640 -0.043 0.000 0.244 30 D C 0.462 176.871 176.300 0.181 0.000 1.163 30 D CA -0.347 53.762 54.000 0.182 0.000 0.945 30 D CB 1.012 41.888 40.800 0.126 0.000 1.152 30 D HN 0.608 nan 8.370 nan 0.000 0.451 31 A N 0.674 123.588 122.820 0.157 0.000 2.520 31 A HA 0.057 4.352 4.320 -0.043 0.000 0.235 31 A C 1.581 179.230 177.584 0.108 0.000 1.065 31 A CA -0.412 51.707 52.037 0.136 0.000 0.764 31 A CB 0.234 19.320 19.000 0.142 0.000 1.002 31 A HN 0.417 nan 8.150 nan 0.000 0.502 32 V N 2.288 122.254 119.914 0.087 0.000 2.453 32 V HA -0.253 3.841 4.120 -0.043 0.000 0.252 32 V C 2.649 178.782 176.094 0.065 0.000 1.068 32 V CA 2.747 65.089 62.300 0.069 0.000 1.070 32 V CB -0.859 30.995 31.823 0.052 0.000 0.664 32 V HN 1.135 nan 8.190 nan 0.000 0.461 33 S N -0.955 114.787 115.700 0.071 0.000 2.562 33 S HA -0.015 4.429 4.470 -0.043 0.000 0.221 33 S C 1.224 175.865 174.600 0.068 0.000 0.975 33 S CA 0.391 58.630 58.200 0.064 0.000 0.918 33 S CB -0.204 63.035 63.200 0.065 0.000 0.772 33 S HN 0.593 nan 8.310 nan 0.000 0.531 34 R N -0.015 120.533 120.500 0.080 0.000 3.989 34 R HA -0.122 4.192 4.340 -0.043 0.000 0.377 34 R C -0.666 175.685 176.300 0.084 0.000 1.158 34 R CA 1.148 57.295 56.100 0.078 0.000 1.035 34 R CB -1.986 28.351 30.300 0.061 0.000 1.557 34 R HN 0.509 nan 8.270 nan 0.000 0.551 35 K N 1.207 121.668 120.400 0.102 0.000 2.202 35 K HA 0.251 4.545 4.320 -0.043 0.000 0.264 35 K C 0.712 177.406 176.600 0.157 0.000 1.010 35 K CA 0.673 57.032 56.287 0.120 0.000 0.940 35 K CB 0.919 33.496 32.500 0.129 0.000 0.983 35 K HN 0.187 nan 8.250 nan 0.000 0.475 36 T N -1.051 113.598 114.554 0.158 0.000 2.883 36 T HA 0.685 5.009 4.350 -0.043 0.000 0.296 36 T C -0.873 173.972 174.700 0.242 0.000 1.117 36 T CA -1.038 61.151 62.100 0.147 0.000 1.006 36 T CB 0.764 69.646 68.868 0.023 0.000 1.191 36 T HN 0.475 nan 8.240 nan 0.000 0.508 37 F N -0.992 119.034 119.950 0.126 0.000 2.576 37 F HA 0.879 5.380 4.527 -0.044 0.000 0.313 37 F C -3.272 172.586 175.800 0.097 0.000 1.078 37 F CA -3.097 54.996 58.000 0.156 0.000 0.921 37 F CB 1.197 40.386 39.000 0.314 0.000 1.232 37 F HN 0.360 nan 8.300 nan 0.000 0.459 38 P HA 0.238 nan 4.420 nan 0.000 0.285 38 P C -0.706 176.663 177.300 0.116 0.000 1.259 38 P CA -0.247 62.885 63.100 0.053 0.000 0.794 38 P CB 1.714 33.466 31.700 0.086 0.000 0.940 39 T N 2.067 116.622 114.554 0.002 0.000 2.859 39 T HA 0.469 4.793 4.350 -0.043 0.000 0.281 39 T C -0.613 174.103 174.700 0.027 0.000 1.005 39 T CA -0.549 61.581 62.100 0.050 0.000 1.025 39 T CB 0.337 69.212 68.868 0.013 0.000 0.977 39 T HN 0.026 nan 8.240 nan 0.000 0.458 40 V N 5.429 125.365 119.914 0.036 0.000 2.547 40 V HA 0.419 4.514 4.120 -0.043 0.000 0.299 40 V C 0.488 176.597 176.094 0.025 0.000 1.040 40 V CA -1.143 61.178 62.300 0.036 0.000 0.913 40 V CB 1.616 33.481 31.823 0.070 0.000 0.992 40 V HN 0.969 nan 8.190 nan 0.000 0.449 41 N N 5.592 124.304 118.700 0.021 0.000 2.420 41 N HA 0.187 4.901 4.740 -0.043 0.000 0.262 41 N C -1.504 174.016 175.510 0.016 0.000 1.144 41 N CA -1.364 51.694 53.050 0.013 0.000 0.952 41 N CB 1.360 39.856 38.487 0.014 0.000 1.081 41 N HN 0.420 nan 8.380 nan 0.000 0.480 42 P HA -0.057 nan 4.420 nan 0.000 0.226 42 P C 0.520 177.723 177.300 -0.162 0.000 1.153 42 P CA 0.883 64.016 63.100 0.056 0.000 0.777 42 P CB 0.364 32.057 31.700 -0.011 0.000 0.794 43 S N -0.564 115.076 115.700 -0.100 0.000 2.446 43 S HA -0.033 4.412 4.470 -0.043 0.000 0.225 43 S C 1.814 176.454 174.600 0.066 0.000 1.016 43 S CA 1.733 59.948 58.200 0.024 0.000 0.943 43 S CB -0.585 62.705 63.200 0.150 0.000 0.786 43 S HN 0.428 nan 8.310 nan 0.000 0.508 44 T N -2.927 111.605 114.554 -0.038 0.000 2.959 44 T HA 0.434 4.758 4.350 -0.043 0.000 0.254 44 T C 1.477 176.095 174.700 -0.136 0.000 1.003 44 T CA 0.747 62.814 62.100 -0.056 0.000 0.950 44 T CB 0.286 69.142 68.868 -0.020 0.000 1.090 44 T HN 0.462 nan 8.240 nan 0.000 0.503 45 G N 1.582 110.272 108.800 -0.183 0.000 2.155 45 G HA2 -0.201 3.733 3.960 -0.043 0.000 0.257 45 G HA3 -0.201 3.733 3.960 -0.043 0.000 0.257 45 G C -0.231 174.641 174.900 -0.046 0.000 0.983 45 G CA 0.164 45.161 45.100 -0.173 0.000 0.676 45 G HN 0.597 nan 8.290 nan 0.000 0.528 46 E N -0.355 119.826 120.200 -0.031 0.000 2.214 46 E HA 0.512 4.836 4.350 -0.043 0.000 0.274 46 E C 0.556 177.157 176.600 0.001 0.000 0.977 46 E CA -0.827 55.565 56.400 -0.014 0.000 0.827 46 E CB 2.023 31.710 29.700 -0.021 0.000 1.130 46 E HN 0.082 nan 8.360 nan 0.000 0.394 47 V N 4.075 123.990 119.914 0.002 0.000 2.529 47 V HA -0.024 4.071 4.120 -0.043 0.000 0.292 47 V C 1.669 177.755 176.094 -0.014 0.000 1.028 47 V CA 0.519 62.820 62.300 0.002 0.000 1.074 47 V CB 0.186 32.011 31.823 0.002 0.000 0.958 47 V HN 0.621 nan 8.190 nan 0.000 0.481 48 I N 4.199 124.758 120.570 -0.019 0.000 2.296 48 I HA 0.051 4.195 4.170 -0.043 0.000 0.242 48 I C 0.968 177.054 176.117 -0.053 0.000 1.087 48 I CA 1.241 62.522 61.300 -0.033 0.000 1.393 48 I CB 0.175 38.158 38.000 -0.030 0.000 1.093 48 I HN 0.866 nan 8.210 nan 0.000 0.421 49 C N -2.135 117.125 119.300 -0.066 0.000 3.211 49 C HA 0.399 4.834 4.460 -0.043 0.000 0.350 49 C C -1.402 173.515 174.990 -0.122 0.000 1.413 49 C CA -1.184 57.782 59.018 -0.088 0.000 1.203 49 C CB 1.228 28.908 27.740 -0.101 0.000 1.506 49 C HN 0.173 nan 8.230 nan 0.000 0.448 50 Q N 0.571 120.290 119.800 -0.136 0.000 2.222 50 Q HA 0.754 5.068 4.340 -0.043 0.000 0.252 50 Q C -0.773 175.056 176.000 -0.286 0.000 0.926 50 Q CA -0.314 55.373 55.803 -0.192 0.000 0.899 50 Q CB 2.073 30.747 28.738 -0.107 0.000 1.250 50 Q HN 0.715 nan 8.270 nan 0.000 0.441 51 V N 0.666 120.263 119.914 -0.528 0.000 2.789 51 V HA 0.476 4.570 4.120 -0.043 0.000 0.311 51 V C -0.329 175.550 176.094 -0.358 0.000 1.073 51 V CA -1.186 60.792 62.300 -0.537 0.000 0.921 51 V CB 1.872 33.192 31.823 -0.839 0.000 1.009 51 V HN 0.922 nan 8.190 nan 0.000 0.426 52 A N 2.691 125.485 122.820 -0.044 0.000 2.567 52 A HA 0.158 4.452 4.320 -0.043 0.000 0.240 52 A C 0.379 178.172 177.584 0.349 0.000 1.053 52 A CA 0.373 52.495 52.037 0.143 0.000 0.755 52 A CB -0.101 19.009 19.000 0.183 0.000 0.978 52 A HN 0.911 nan 8.150 nan 0.000 0.507 53 E N 2.782 123.226 120.200 0.407 0.000 2.042 53 E HA 0.391 4.716 4.350 -0.043 0.000 0.260 53 E C 0.647 177.422 176.600 0.291 0.000 0.975 53 E CA -0.306 56.393 56.400 0.498 0.000 0.799 53 E CB 0.233 30.241 29.700 0.512 0.000 1.131 53 E HN 0.839 nan 8.360 nan 0.000 0.423 54 G N 3.243 112.197 108.800 0.256 0.000 2.544 54 G HA2 0.038 3.973 3.960 -0.043 0.000 0.242 54 G HA3 0.038 3.973 3.960 -0.043 0.000 0.242 54 G C -0.266 174.720 174.900 0.144 0.000 1.247 54 G CA -0.170 45.036 45.100 0.176 0.000 0.840 54 G HN 0.580 nan 8.290 nan 0.000 0.578 55 D N -0.647 119.819 120.400 0.109 0.000 2.989 55 D HA 0.186 4.800 4.640 -0.043 0.000 0.284 55 D C 1.368 177.712 176.300 0.073 0.000 1.212 55 D CA -0.736 53.317 54.000 0.088 0.000 1.055 55 D CB 1.390 42.236 40.800 0.076 0.000 1.351 55 D HN 0.282 nan 8.370 nan 0.000 0.611 56 K N 0.420 120.856 120.400 0.061 0.000 2.097 56 K HA -0.119 4.175 4.320 -0.043 0.000 0.206 56 K C 1.509 178.147 176.600 0.063 0.000 1.049 56 K CA 1.649 57.973 56.287 0.061 0.000 0.933 56 K CB 0.076 32.601 32.500 0.042 0.000 0.717 56 K HN 0.272 nan 8.250 nan 0.000 0.442 57 E N 0.371 120.601 120.200 0.050 0.000 2.150 57 E HA -0.155 4.169 4.350 -0.043 0.000 0.193 57 E C 1.562 178.183 176.600 0.036 0.000 0.985 57 E CA 1.231 57.657 56.400 0.042 0.000 0.814 57 E CB 0.044 29.766 29.700 0.036 0.000 0.752 57 E HN 0.443 nan 8.360 nan 0.000 0.466 58 D N 0.503 120.927 120.400 0.041 0.000 2.123 58 D HA -0.101 4.513 4.640 -0.043 0.000 0.200 58 D C 2.158 178.465 176.300 0.013 0.000 0.976 58 D CA 0.788 54.803 54.000 0.024 0.000 0.831 58 D CB -0.002 40.832 40.800 0.056 0.000 0.974 58 D HN 0.040 nan 8.370 nan 0.000 0.469 59 V N 2.109 122.046 119.914 0.040 0.000 2.332 59 V HA -0.230 3.864 4.120 -0.043 0.000 0.248 59 V C 1.916 178.020 176.094 0.017 0.000 1.055 59 V CA 1.785 64.103 62.300 0.031 0.000 1.038 59 V CB -0.458 31.407 31.823 0.069 0.000 0.651 59 V HN 0.018 nan 8.190 nan 0.000 0.450 60 D N -0.081 120.367 120.400 0.081 0.000 2.149 60 D HA -0.143 4.471 4.640 -0.043 0.000 0.198 60 D C 2.266 178.585 176.300 0.031 0.000 0.990 60 D CA 1.158 55.236 54.000 0.130 0.000 0.839 60 D CB -0.198 40.687 40.800 0.141 0.000 0.948 60 D HN 0.447 nan 8.370 nan 0.000 0.460 61 K N 0.470 120.862 120.400 -0.013 0.000 2.057 61 K HA 0.012 4.306 4.320 -0.043 0.000 0.206 61 K C 2.161 178.704 176.600 -0.096 0.000 1.050 61 K CA 1.001 57.251 56.287 -0.063 0.000 0.935 61 K CB -0.082 32.355 32.500 -0.107 0.000 0.715 61 K HN 0.030 nan 8.250 nan 0.000 0.439 62 A N 1.363 124.124 122.820 -0.100 0.000 1.877 62 A HA -0.135 4.159 4.320 -0.043 0.000 0.216 62 A C 2.433 179.947 177.584 -0.117 0.000 1.186 62 A CA 1.511 53.481 52.037 -0.110 0.000 0.620 62 A CB -0.776 18.175 19.000 -0.081 0.000 0.822 62 A HN 0.063 nan 8.150 nan 0.000 0.443 63 V N 0.172 119.994 119.914 -0.153 0.000 2.287 63 V HA -0.308 3.787 4.120 -0.043 0.000 0.248 63 V C 2.466 178.486 176.094 -0.123 0.000 1.053 63 V CA 2.456 64.624 62.300 -0.220 0.000 1.027 63 V CB -0.736 30.764 31.823 -0.538 0.000 0.646 63 V HN 0.564 nan 8.190 nan 0.000 0.447 64 K N 0.264 120.621 120.400 -0.072 0.000 2.063 64 K HA -0.164 4.130 4.320 -0.043 0.000 0.208 64 K C 2.298 178.882 176.600 -0.026 0.000 1.048 64 K CA 1.562 57.834 56.287 -0.024 0.000 0.928 64 K CB -0.462 32.034 32.500 -0.006 0.000 0.713 64 K HN 0.487 nan 8.250 nan 0.000 0.442 65 A N 1.379 124.168 122.820 -0.053 0.000 1.933 65 A HA -0.110 4.184 4.320 -0.043 0.000 0.218 65 A C 2.343 179.906 177.584 -0.034 0.000 1.175 65 A CA 1.828 53.833 52.037 -0.054 0.000 0.628 65 A CB -0.620 18.321 19.000 -0.097 0.000 0.814 65 A HN 0.344 nan 8.150 nan 0.000 0.444 66 A N -0.271 122.522 122.820 -0.046 0.000 1.872 66 A HA -0.079 4.215 4.320 -0.043 0.000 0.214 66 A C 2.160 179.774 177.584 0.049 0.000 1.187 66 A CA 1.934 53.957 52.037 -0.023 0.000 0.614 66 A CB -0.440 18.521 19.000 -0.065 0.000 0.826 66 A HN 0.430 nan 8.150 nan 0.000 0.442 67 R N 0.484 121.002 120.500 0.030 0.000 2.103 67 R HA -0.099 4.215 4.340 -0.043 0.000 0.242 67 R C 2.079 178.467 176.300 0.146 0.000 1.142 67 R CA 2.134 58.288 56.100 0.090 0.000 0.960 67 R CB -0.977 29.355 30.300 0.052 0.000 0.858 67 R HN 0.403 nan 8.270 nan 0.000 0.439 68 A N -0.048 122.826 122.820 0.090 0.000 1.930 68 A HA 0.034 4.328 4.320 -0.043 0.000 0.217 68 A C 2.308 179.959 177.584 0.113 0.000 1.175 68 A CA 1.611 53.699 52.037 0.085 0.000 0.627 68 A CB -0.914 18.113 19.000 0.045 0.000 0.815 68 A HN 0.470 nan 8.150 nan 0.000 0.443 69 A N -2.127 120.767 122.820 0.122 0.000 2.121 69 A HA 0.071 4.365 4.320 -0.043 0.000 0.218 69 A C 1.731 179.484 177.584 0.281 0.000 1.154 69 A CA 1.227 53.357 52.037 0.156 0.000 0.679 69 A CB -0.528 18.521 19.000 0.080 0.000 0.795 69 A HN 0.596 nan 8.150 nan 0.000 0.458 70 F N 0.158 120.188 119.950 0.134 0.000 2.727 70 F HA 0.203 4.704 4.527 -0.043 0.000 0.302 70 F C 0.615 176.488 175.800 0.121 0.000 1.097 70 F CA -0.215 57.889 58.000 0.173 0.000 1.330 70 F CB 0.219 39.305 39.000 0.144 0.000 1.084 70 F HN 0.079 nan 8.300 nan 0.000 0.578 71 Q N 1.856 121.726 119.800 0.118 0.000 2.300 71 Q HA 0.024 4.338 4.340 -0.043 0.000 0.280 71 Q C -0.112 175.858 176.000 -0.050 0.000 1.033 71 Q CA -0.101 55.727 55.803 0.041 0.000 0.903 71 Q CB 0.719 29.494 28.738 0.062 0.000 1.195 71 Q HN 0.289 nan 8.270 nan 0.000 0.386 72 L N 1.906 123.086 121.223 -0.072 0.000 2.653 72 L HA 0.016 4.330 4.340 -0.043 0.000 0.288 72 L C 1.269 178.115 176.870 -0.040 0.000 1.243 72 L CA 2.277 57.070 54.840 -0.079 0.000 0.906 72 L CB -0.021 42.010 42.059 -0.047 0.000 1.154 72 L HN 0.939 nan 8.230 nan 0.000 0.498 73 G N 1.950 110.723 108.800 -0.045 0.000 2.195 73 G HA2 -0.291 3.643 3.960 -0.043 0.000 0.246 73 G HA3 -0.291 3.643 3.960 -0.043 0.000 0.246 73 G C 0.372 175.271 174.900 -0.003 0.000 0.984 73 G CA 0.404 45.491 45.100 -0.021 0.000 0.633 73 G HN 1.180 nan 8.290 nan 0.000 0.525 74 S N 0.696 116.400 115.700 0.006 0.000 2.589 74 S HA 0.517 4.961 4.470 -0.043 0.000 0.265 74 S C -0.572 174.067 174.600 0.065 0.000 1.342 74 S CA -0.134 58.096 58.200 0.049 0.000 1.005 74 S CB 1.697 64.949 63.200 0.087 0.000 0.909 74 S HN 0.026 nan 8.310 nan 0.000 0.555 75 P HA -0.097 nan 4.420 nan 0.000 0.215 75 P C 1.255 178.668 177.300 0.188 0.000 1.153 75 P CA 1.194 64.365 63.100 0.117 0.000 0.853 75 P CB -0.116 31.664 31.700 0.134 0.000 0.788 76 W N 0.098 121.417 121.300 0.032 0.000 2.467 76 W HA -0.103 4.531 4.660 -0.043 0.000 0.275 76 W C 1.565 178.094 176.519 0.016 0.000 1.239 76 W CA 0.594 57.975 57.345 0.059 0.000 1.266 76 W CB -0.013 29.510 29.460 0.106 0.000 1.112 76 W HN -0.139 nan 8.180 nan 0.000 0.576 77 R N 0.307 120.783 120.500 -0.039 0.000 2.093 77 R HA -0.009 4.305 4.340 -0.043 0.000 0.224 77 R C 2.086 178.285 176.300 -0.168 0.000 1.101 77 R CA 0.883 56.864 56.100 -0.199 0.000 0.979 77 R CB -0.672 29.506 30.300 -0.203 0.000 0.877 77 R HN 0.285 nan 8.270 nan 0.000 0.441 78 R N -0.037 120.406 120.500 -0.096 0.000 2.200 78 R HA 0.144 4.458 4.340 -0.043 0.000 0.208 78 R C 1.182 177.426 176.300 -0.094 0.000 1.033 78 R CA -0.106 55.946 56.100 -0.080 0.000 1.000 78 R CB -0.075 30.197 30.300 -0.046 0.000 0.906 78 R HN 0.118 nan 8.270 nan 0.000 0.462 79 M N 2.416 121.951 119.600 -0.109 0.000 2.260 79 M HA -0.058 4.396 4.480 -0.043 0.000 0.348 79 M C -0.760 175.468 176.300 -0.119 0.000 1.342 79 M CA 0.395 55.631 55.300 -0.107 0.000 1.040 79 M CB 0.498 33.049 32.600 -0.081 0.000 1.810 79 M HN -0.062 nan 8.290 nan 0.000 0.453 80 D N 4.134 124.492 120.400 -0.070 0.000 2.472 80 D HA 0.066 4.680 4.640 -0.043 0.000 0.237 80 D C 0.882 177.165 176.300 -0.029 0.000 1.141 80 D CA 0.570 54.548 54.000 -0.038 0.000 0.875 80 D CB 1.038 41.835 40.800 -0.006 0.000 1.192 80 D HN 0.765 nan 8.370 nan 0.000 0.450 81 A N 2.464 125.262 122.820 -0.037 0.000 1.917 81 A HA -0.234 4.060 4.320 -0.043 0.000 0.219 81 A C 2.132 179.722 177.584 0.010 0.000 1.182 81 A CA 2.304 54.323 52.037 -0.030 0.000 0.633 81 A CB -0.693 18.305 19.000 -0.002 0.000 0.819 81 A HN 0.612 nan 8.150 nan 0.000 0.448 82 S N -1.182 114.536 115.700 0.029 0.000 2.419 82 S HA -0.270 4.174 4.470 -0.043 0.000 0.235 82 S C 1.818 176.448 174.600 0.050 0.000 1.019 82 S CA 1.725 59.948 58.200 0.038 0.000 0.982 82 S CB -0.692 62.532 63.200 0.038 0.000 0.789 82 S HN 0.757 nan 8.310 nan 0.000 0.490 83 H N 1.568 120.620 119.070 -0.030 0.000 2.436 83 H HA 0.250 4.780 4.556 -0.043 0.000 0.294 83 H C 2.311 177.626 175.328 -0.022 0.000 1.048 83 H CA 1.177 57.207 56.048 -0.030 0.000 1.353 83 H CB -0.009 29.731 29.762 -0.036 0.000 1.414 83 H HN 0.340 nan 8.280 nan 0.000 0.536 84 R N -0.564 119.950 120.500 0.023 0.000 2.105 84 R HA -0.100 4.215 4.340 -0.043 0.000 0.239 84 R C 2.489 178.826 176.300 0.062 0.000 1.135 84 R CA 1.091 57.221 56.100 0.050 0.000 0.967 84 R CB -0.578 29.712 30.300 -0.018 0.000 0.861 84 R HN 0.404 nan 8.270 nan 0.000 0.442 85 G N 1.450 110.266 108.800 0.026 0.000 2.418 85 G HA2 -0.250 3.684 3.960 -0.043 0.000 0.217 85 G HA3 -0.250 3.684 3.960 -0.043 0.000 0.217 85 G C 1.453 176.336 174.900 -0.029 0.000 1.158 85 G CA 0.278 45.393 45.100 0.026 0.000 0.771 85 G HN 0.143 nan 8.290 nan 0.000 0.545 86 R N 0.209 120.631 120.500 -0.130 0.000 2.096 86 R HA 0.065 4.379 4.340 -0.043 0.000 0.235 86 R C 2.622 178.799 176.300 -0.206 0.000 1.127 86 R CA 0.562 56.546 56.100 -0.194 0.000 0.968 86 R CB -1.023 29.065 30.300 -0.354 0.000 0.861 86 R HN 0.403 nan 8.270 nan 0.000 0.440 87 L N 0.422 121.474 121.223 -0.286 0.000 2.027 87 L HA -0.145 4.169 4.340 -0.043 0.000 0.206 87 L C 2.519 179.354 176.870 -0.058 0.000 1.074 87 L CA 1.137 55.744 54.840 -0.388 0.000 0.745 87 L CB -0.555 41.009 42.059 -0.825 0.000 0.898 87 L HN 0.109 nan 8.230 nan 0.000 0.433 88 L N -0.258 121.065 121.223 0.165 0.000 2.083 88 L HA -0.219 4.095 4.340 -0.043 0.000 0.209 88 L C 2.398 179.371 176.870 0.171 0.000 1.083 88 L CA 0.994 56.009 54.840 0.291 0.000 0.752 88 L CB -0.570 41.654 42.059 0.275 0.000 0.899 88 L HN 0.356 nan 8.230 nan 0.000 0.433 89 N N -0.148 118.604 118.700 0.087 0.000 2.188 89 N HA -0.178 4.536 4.740 -0.043 0.000 0.184 89 N C 1.966 177.509 175.510 0.055 0.000 1.018 89 N CA 0.888 53.974 53.050 0.060 0.000 0.858 89 N CB -0.163 38.336 38.487 0.021 0.000 0.989 89 N HN 0.145 nan 8.380 nan 0.000 0.426 90 R N 1.415 121.933 120.500 0.030 0.000 2.081 90 R HA -0.024 4.290 4.340 -0.043 0.000 0.235 90 R C 2.070 178.422 176.300 0.087 0.000 1.131 90 R CA 0.849 56.969 56.100 0.032 0.000 0.960 90 R CB -1.051 29.238 30.300 -0.019 0.000 0.856 90 R HN 0.199 nan 8.270 nan 0.000 0.436 91 L N 0.341 121.655 121.223 0.153 0.000 2.012 91 L HA -0.044 4.270 4.340 -0.043 0.000 0.210 91 L C 2.136 179.087 176.870 0.136 0.000 1.073 91 L CA 2.400 57.354 54.840 0.189 0.000 0.748 91 L CB -1.122 41.110 42.059 0.288 0.000 0.891 91 L HN 0.263 nan 8.230 nan 0.000 0.431 92 A N -0.773 122.123 122.820 0.127 0.000 1.908 92 A HA -0.257 4.037 4.320 -0.043 0.000 0.218 92 A C 2.016 179.652 177.584 0.087 0.000 1.181 92 A CA 2.037 54.137 52.037 0.105 0.000 0.627 92 A CB -0.956 18.105 19.000 0.101 0.000 0.818 92 A HN 0.572 nan 8.150 nan 0.000 0.445 93 D N 0.014 120.461 120.400 0.077 0.000 2.097 93 D HA -0.118 4.496 4.640 -0.043 0.000 0.195 93 D C 1.955 178.300 176.300 0.075 0.000 0.989 93 D CA 1.125 55.164 54.000 0.065 0.000 0.827 93 D CB -0.377 40.454 40.800 0.052 0.000 0.966 93 D HN 0.465 nan 8.370 nan 0.000 0.456 94 L N 0.415 121.689 121.223 0.085 0.000 2.083 94 L HA -0.112 4.202 4.340 -0.043 0.000 0.209 94 L C 2.513 179.458 176.870 0.125 0.000 1.083 94 L CA 0.616 55.513 54.840 0.096 0.000 0.752 94 L CB -0.284 41.830 42.059 0.092 0.000 0.899 94 L HN 0.037 nan 8.230 nan 0.000 0.433 95 I N -0.178 120.467 120.570 0.125 0.000 2.179 95 I HA -0.307 3.838 4.170 -0.043 0.000 0.242 95 I C 2.608 178.791 176.117 0.110 0.000 1.088 95 I CA 1.488 62.870 61.300 0.137 0.000 1.357 95 I CB -0.304 37.766 38.000 0.116 0.000 1.051 95 I HN 0.338 nan 8.210 nan 0.000 0.409 96 E N 1.316 121.565 120.200 0.082 0.000 2.110 96 E HA -0.277 4.047 4.350 -0.043 0.000 0.193 96 E C 2.384 179.035 176.600 0.085 0.000 0.988 96 E CA 0.986 57.423 56.400 0.061 0.000 0.804 96 E CB -0.037 29.691 29.700 0.047 0.000 0.745 96 E HN 0.263 nan 8.360 nan 0.000 0.458 97 R N 0.363 120.918 120.500 0.093 0.000 2.103 97 R HA -0.158 4.156 4.340 -0.043 0.000 0.242 97 R C 0.451 176.824 176.300 0.121 0.000 1.142 97 R CA 1.911 58.069 56.100 0.097 0.000 0.960 97 R CB -0.007 30.345 30.300 0.086 0.000 0.858 97 R HN 0.130 nan 8.270 nan 0.000 0.439 98 D N -0.404 120.085 120.400 0.149 0.000 2.427 98 D HA 0.024 4.638 4.640 -0.043 0.000 0.224 98 D C 1.092 177.514 176.300 0.203 0.000 1.157 98 D CA -0.042 54.067 54.000 0.182 0.000 0.828 98 D CB 0.245 41.185 40.800 0.234 0.000 0.974 98 D HN 0.263 nan 8.370 nan 0.000 0.498 99 R N 0.351 120.953 120.500 0.170 0.000 2.083 99 R HA -0.123 4.191 4.340 -0.043 0.000 0.237 99 R C 1.454 177.918 176.300 0.272 0.000 1.137 99 R CA 1.533 57.718 56.100 0.141 0.000 0.951 99 R CB -0.020 30.302 30.300 0.037 0.000 0.851 99 R HN -0.045 nan 8.270 nan 0.000 0.434 100 T N 0.007 114.790 114.554 0.382 0.000 2.746 100 T HA -0.190 4.134 4.350 -0.043 0.000 0.267 100 T C 1.328 176.251 174.700 0.371 0.000 1.039 100 T CA 1.531 63.905 62.100 0.455 0.000 1.142 100 T CB -0.429 68.638 68.868 0.331 0.000 0.866 100 T HN 0.415 nan 8.240 nan 0.000 0.444 101 Y N 1.564 121.955 120.300 0.152 0.000 2.163 101 Y HA 0.015 4.540 4.550 -0.042 0.000 0.288 101 Y C 1.978 177.907 175.900 0.048 0.000 1.136 101 Y CA 1.050 59.190 58.100 0.066 0.000 1.147 101 Y CB -0.515 37.922 38.460 -0.038 0.000 0.987 101 Y HN 0.090 nan 8.280 nan 0.000 0.509 102 L N -0.084 121.108 121.223 -0.050 0.000 2.083 102 L HA -0.189 4.125 4.340 -0.043 0.000 0.209 102 L C 2.775 179.615 176.870 -0.050 0.000 1.083 102 L CA 1.078 55.831 54.840 -0.146 0.000 0.752 102 L CB -0.870 41.204 42.059 0.024 0.000 0.899 102 L HN 0.383 nan 8.230 nan 0.000 0.433 103 A N -0.037 122.842 122.820 0.098 0.000 1.902 103 A HA -0.191 4.103 4.320 -0.043 0.000 0.217 103 A C 2.510 180.259 177.584 0.275 0.000 1.181 103 A CA 1.803 53.944 52.037 0.173 0.000 0.623 103 A CB -0.676 18.485 19.000 0.269 0.000 0.818 103 A HN 0.406 nan 8.150 nan 0.000 0.443 104 A N -0.753 122.268 122.820 0.336 0.000 1.898 104 A HA 0.030 4.324 4.320 -0.043 0.000 0.216 104 A C 2.104 179.768 177.584 0.133 0.000 1.181 104 A CA 1.630 53.871 52.037 0.340 0.000 0.620 104 A CB -0.578 18.538 19.000 0.195 0.000 0.819 104 A HN 0.616 nan 8.150 nan 0.000 0.442 105 L N -0.048 121.094 121.223 -0.135 0.000 2.083 105 L HA -0.113 4.201 4.340 -0.043 0.000 0.209 105 L C 2.204 179.027 176.870 -0.078 0.000 1.083 105 L CA 2.608 57.332 54.840 -0.193 0.000 0.752 105 L CB -0.640 41.139 42.059 -0.467 0.000 0.899 105 L HN 0.512 nan 8.230 nan 0.000 0.433 106 E N -1.004 119.161 120.200 -0.058 0.000 2.031 106 E HA -0.199 4.126 4.350 -0.043 0.000 0.193 106 E C 2.053 178.619 176.600 -0.056 0.000 0.994 106 E CA 2.105 58.482 56.400 -0.038 0.000 0.800 106 E CB -0.393 29.293 29.700 -0.024 0.000 0.752 106 E HN 0.466 nan 8.360 nan 0.000 0.447 107 T N 0.736 115.246 114.554 -0.073 0.000 2.746 107 T HA -0.154 4.170 4.350 -0.043 0.000 0.267 107 T C 1.725 176.320 174.700 -0.174 0.000 1.039 107 T CA 1.219 63.202 62.100 -0.196 0.000 1.142 107 T CB -0.354 68.267 68.868 -0.412 0.000 0.866 107 T HN 0.111 nan 8.240 nan 0.000 0.444 108 L N 1.133 122.335 121.223 -0.035 0.000 2.017 108 L HA -0.068 4.246 4.340 -0.043 0.000 0.208 108 L C 2.070 178.941 176.870 0.001 0.000 1.073 108 L CA 1.866 56.743 54.840 0.062 0.000 0.745 108 L CB -0.399 41.739 42.059 0.131 0.000 0.894 108 L HN 0.071 nan 8.230 nan 0.000 0.432 109 D N -1.594 118.795 120.400 -0.017 0.000 2.213 109 D HA -0.139 4.475 4.640 -0.043 0.000 0.205 109 D C 1.883 178.161 176.300 -0.036 0.000 0.961 109 D CA 0.723 54.712 54.000 -0.019 0.000 0.853 109 D CB 0.059 40.854 40.800 -0.008 0.000 0.967 109 D HN 0.416 nan 8.370 nan 0.000 0.496 110 N N -0.782 117.886 118.700 -0.053 0.000 2.499 110 N HA -0.008 4.706 4.740 -0.043 0.000 0.182 110 N C 1.365 176.810 175.510 -0.108 0.000 1.034 110 N CA 1.617 54.629 53.050 -0.064 0.000 0.882 110 N CB 0.927 39.382 38.487 -0.053 0.000 1.125 110 N HN 0.229 nan 8.380 nan 0.000 0.436 111 G N 1.405 110.125 108.800 -0.135 0.000 2.218 111 G HA2 -0.244 3.691 3.960 -0.043 0.000 0.216 111 G HA3 -0.244 3.691 3.960 -0.043 0.000 0.216 111 G C -0.131 174.658 174.900 -0.184 0.000 0.994 111 G CA 0.332 45.332 45.100 -0.166 0.000 0.637 111 G HN 0.674 nan 8.290 nan 0.000 0.505 112 K N 1.005 121.291 120.400 -0.190 0.000 2.380 112 K HA 0.468 4.762 4.320 -0.043 0.000 0.267 112 K C -2.675 173.815 176.600 -0.183 0.000 0.990 112 K CA -1.285 54.879 56.287 -0.205 0.000 0.946 112 K CB 0.440 32.794 32.500 -0.244 0.000 0.937 112 K HN 0.068 nan 8.250 nan 0.000 0.491 113 P HA -0.118 nan 4.420 nan 0.000 0.265 113 P C -0.270 176.990 177.300 -0.068 0.000 1.193 113 P CA -0.001 63.045 63.100 -0.090 0.000 0.765 113 P CB 0.138 31.817 31.700 -0.035 0.000 0.823 114 Y N 4.666 124.843 120.300 -0.204 0.000 2.193 114 Y HA -0.260 4.263 4.550 -0.044 0.000 0.285 114 Y C 1.832 177.753 175.900 0.035 0.000 1.166 114 Y CA 1.769 59.800 58.100 -0.114 0.000 1.181 114 Y CB -0.871 37.552 38.460 -0.061 0.000 0.976 114 Y HN 0.080 nan 8.280 nan 0.000 0.520 115 V N 0.377 120.251 119.914 -0.067 0.000 2.392 115 V HA -0.330 3.764 4.120 -0.043 0.000 0.249 115 V C 2.334 178.401 176.094 -0.045 0.000 1.059 115 V CA 1.812 64.054 62.300 -0.096 0.000 1.051 115 V CB -0.625 31.220 31.823 0.036 0.000 0.658 115 V HN 0.447 nan 8.190 nan 0.000 0.455 116 I N -0.409 120.157 120.570 -0.007 0.000 2.353 116 I HA -0.106 4.038 4.170 -0.043 0.000 0.248 116 I C 2.557 178.693 176.117 0.031 0.000 1.119 116 I CA 1.282 62.617 61.300 0.058 0.000 1.417 116 I CB -1.330 36.706 38.000 0.060 0.000 1.078 116 I HN 0.260 nan 8.210 nan 0.000 0.421 117 S N 0.194 115.869 115.700 -0.042 0.000 2.370 117 S HA -0.229 4.216 4.470 -0.043 0.000 0.226 117 S C 2.021 176.595 174.600 -0.044 0.000 1.033 117 S CA 1.369 59.547 58.200 -0.036 0.000 1.011 117 S CB -0.416 62.760 63.200 -0.040 0.000 0.852 117 S HN 0.453 nan 8.310 nan 0.000 0.457 118 Y N 1.486 121.629 120.300 -0.261 0.000 2.176 118 Y HA 0.089 4.612 4.550 -0.044 0.000 0.291 118 Y C 1.882 177.722 175.900 -0.101 0.000 1.122 118 Y CA 1.298 59.254 58.100 -0.239 0.000 1.128 118 Y CB -0.167 38.011 38.460 -0.469 0.000 1.005 118 Y HN 0.115 nan 8.280 nan 0.000 0.509 119 L N -1.484 119.776 121.223 0.062 0.000 2.209 119 L HA -0.063 4.251 4.340 -0.043 0.000 0.207 119 L C 1.781 178.667 176.870 0.027 0.000 1.094 119 L CA 0.408 55.279 54.840 0.052 0.000 0.790 119 L CB -0.237 41.895 42.059 0.122 0.000 0.932 119 L HN 0.129 nan 8.230 nan 0.000 0.447 120 V N -0.757 119.196 119.914 0.066 0.000 2.543 120 V HA -0.078 4.016 4.120 -0.043 0.000 0.232 120 V C 1.740 177.874 176.094 0.067 0.000 1.087 120 V CA 1.121 63.483 62.300 0.103 0.000 1.113 120 V CB -0.407 31.560 31.823 0.240 0.000 0.779 120 V HN 0.199 nan 8.190 nan 0.000 0.495 121 D N 0.787 121.239 120.400 0.086 0.000 2.103 121 D HA -0.184 4.430 4.640 -0.043 0.000 0.190 121 D C 2.086 178.387 176.300 0.002 0.000 0.997 121 D CA 1.344 55.381 54.000 0.061 0.000 0.833 121 D CB -0.309 40.536 40.800 0.075 0.000 0.961 121 D HN 0.084 nan 8.370 nan 0.000 0.447 122 L N 0.626 121.823 121.223 -0.043 0.000 2.083 122 L HA -0.157 4.157 4.340 -0.043 0.000 0.209 122 L C 1.897 178.724 176.870 -0.073 0.000 1.083 122 L CA 1.613 56.407 54.840 -0.076 0.000 0.752 122 L CB -0.911 41.049 42.059 -0.165 0.000 0.899 122 L HN 0.083 nan 8.230 nan 0.000 0.433 123 D N -0.468 119.881 120.400 -0.085 0.000 2.117 123 D HA -0.196 4.419 4.640 -0.043 0.000 0.198 123 D C 2.339 178.645 176.300 0.010 0.000 0.982 123 D CA 1.216 55.186 54.000 -0.050 0.000 0.828 123 D CB 0.097 40.871 40.800 -0.044 0.000 0.967 123 D HN 0.182 nan 8.370 nan 0.000 0.464 124 M N -0.592 119.024 119.600 0.027 0.000 2.229 124 M HA -0.104 4.350 4.480 -0.043 0.000 0.264 124 M C 2.173 178.537 176.300 0.107 0.000 1.063 124 M CA 0.524 55.866 55.300 0.070 0.000 1.114 124 M CB 0.064 32.698 32.600 0.057 0.000 1.387 124 M HN -0.039 nan 8.290 nan 0.000 0.420 125 V N 0.985 120.940 119.914 0.069 0.000 2.295 125 V HA -0.262 3.832 4.120 -0.043 0.000 0.246 125 V C 2.293 178.453 176.094 0.110 0.000 1.049 125 V CA 1.704 64.059 62.300 0.091 0.000 1.024 125 V CB -0.573 31.281 31.823 0.052 0.000 0.648 125 V HN 0.454 nan 8.190 nan 0.000 0.447 126 L N -0.607 120.660 121.223 0.075 0.000 2.046 126 L HA -0.198 4.116 4.340 -0.043 0.000 0.208 126 L C 2.589 179.517 176.870 0.098 0.000 1.077 126 L CA 1.740 56.626 54.840 0.077 0.000 0.747 126 L CB -0.631 41.452 42.059 0.040 0.000 0.896 126 L HN 0.274 nan 8.230 nan 0.000 0.432 127 K N -0.867 119.588 120.400 0.091 0.000 2.097 127 K HA -0.187 4.107 4.320 -0.043 0.000 0.205 127 K C 2.292 178.977 176.600 0.142 0.000 1.050 127 K CA 1.453 57.797 56.287 0.096 0.000 0.938 127 K CB -0.422 32.118 32.500 0.066 0.000 0.718 127 K HN 0.399 nan 8.250 nan 0.000 0.442 128 C N 1.336 120.747 119.300 0.185 0.000 2.442 128 C HA -0.073 4.362 4.460 -0.043 0.000 0.279 128 C C 2.468 177.667 174.990 0.348 0.000 1.237 128 C CA 0.663 59.847 59.018 0.277 0.000 1.722 128 C CB -0.943 27.020 27.740 0.371 0.000 2.056 128 C HN 0.384 nan 8.230 nan 0.000 0.469 129 L N 0.359 121.748 121.223 0.276 0.000 2.046 129 L HA -0.132 4.182 4.340 -0.043 0.000 0.208 129 L C 2.970 179.975 176.870 0.225 0.000 1.077 129 L CA 1.826 56.822 54.840 0.261 0.000 0.747 129 L CB -0.788 41.386 42.059 0.192 0.000 0.896 129 L HN 0.338 nan 8.230 nan 0.000 0.432 130 R N -1.257 119.345 120.500 0.170 0.000 2.115 130 R HA -0.190 4.124 4.340 -0.043 0.000 0.230 130 R C 2.269 178.629 176.300 0.099 0.000 1.111 130 R CA 1.373 57.542 56.100 0.116 0.000 0.976 130 R CB -0.409 29.942 30.300 0.086 0.000 0.870 130 R HN 0.277 nan 8.270 nan 0.000 0.445 131 Y N 0.021 120.315 120.300 -0.010 0.000 2.114 131 Y HA -0.273 4.252 4.550 -0.042 0.000 0.284 131 Y C 1.609 177.431 175.900 -0.129 0.000 1.143 131 Y CA 1.553 59.572 58.100 -0.135 0.000 1.135 131 Y CB -0.411 37.914 38.460 -0.225 0.000 0.980 131 Y HN 0.007 nan 8.280 nan 0.000 0.499 132 Y N -0.354 120.033 120.300 0.145 0.000 2.352 132 Y HA -0.103 4.421 4.550 -0.044 0.000 0.292 132 Y C 2.594 178.537 175.900 0.071 0.000 1.136 132 Y CA 0.722 58.895 58.100 0.122 0.000 1.227 132 Y CB -0.610 37.963 38.460 0.189 0.000 0.991 132 Y HN 0.265 nan 8.280 nan 0.000 0.545 133 A N 0.287 123.214 122.820 0.177 0.000 1.948 133 A HA -0.210 4.084 4.320 -0.043 0.000 0.220 133 A C 2.519 180.115 177.584 0.021 0.000 1.177 133 A CA 1.919 54.022 52.037 0.109 0.000 0.636 133 A CB -1.454 17.595 19.000 0.080 0.000 0.815 133 A HN 0.483 nan 8.150 nan 0.000 0.449 134 G N -2.480 106.257 108.800 -0.106 0.000 2.443 134 G HA2 -0.208 3.726 3.960 -0.043 0.000 0.219 134 G HA3 -0.208 3.726 3.960 -0.043 0.000 0.219 134 G C 1.338 176.096 174.900 -0.237 0.000 1.131 134 G CA 0.675 45.634 45.100 -0.236 0.000 0.775 134 G HN 0.696 nan 8.290 nan 0.000 0.547 135 W N 0.611 121.801 121.300 -0.184 0.000 2.905 135 W HA 0.317 4.951 4.660 -0.044 0.000 0.251 135 W C 2.696 179.188 176.519 -0.046 0.000 1.305 135 W CA 0.061 57.322 57.345 -0.141 0.000 1.465 135 W CB 0.384 29.761 29.460 -0.138 0.000 1.122 135 W HN 0.257 nan 8.180 nan 0.000 0.659 136 A N 1.039 123.988 122.820 0.215 0.000 1.917 136 A HA -0.267 4.027 4.320 -0.043 0.000 0.219 136 A C 1.318 178.971 177.584 0.116 0.000 1.182 136 A CA 2.293 54.420 52.037 0.150 0.000 0.633 136 A CB -0.738 18.324 19.000 0.102 0.000 0.819 136 A HN 0.343 nan 8.150 nan 0.000 0.448 137 D N -2.171 118.282 120.400 0.088 0.000 2.593 137 D HA 0.218 4.832 4.640 -0.043 0.000 0.241 137 D C 0.365 176.680 176.300 0.025 0.000 1.257 137 D CA -0.063 53.969 54.000 0.054 0.000 0.828 137 D CB 0.014 40.836 40.800 0.037 0.000 1.049 137 D HN 0.447 nan 8.370 nan 0.000 0.490 138 K N -0.431 120.005 120.400 0.060 0.000 2.533 138 K HA 0.065 4.359 4.320 -0.043 0.000 0.202 138 K C -0.587 175.952 176.600 -0.101 0.000 1.096 138 K CA -0.516 55.731 56.287 -0.067 0.000 1.056 138 K CB 0.785 33.325 32.500 0.066 0.000 0.890 138 K HN -0.034 nan 8.250 nan 0.000 0.552 139 Y N 2.628 122.824 120.300 -0.172 0.000 2.821 139 Y HA 0.187 4.711 4.550 -0.043 0.000 0.331 139 Y C -0.521 175.268 175.900 -0.185 0.000 1.251 139 Y CA -1.533 56.480 58.100 -0.145 0.000 1.494 139 Y CB -0.864 37.566 38.460 -0.050 0.000 1.493 139 Y HN 0.097 nan 8.280 nan 0.000 0.496 140 H N 0.565 119.572 119.070 -0.105 0.000 2.707 140 H HA 0.413 4.943 4.556 -0.043 0.000 0.359 140 H C 0.973 175.921 175.328 -0.634 0.000 1.113 140 H CA 0.379 56.280 56.048 -0.246 0.000 1.422 140 H CB 0.816 30.506 29.762 -0.119 0.000 1.443 140 H HN 0.683 nan 8.280 nan 0.000 0.591 141 G N 0.914 109.428 108.800 -0.477 0.000 2.494 141 G HA2 0.417 4.351 3.960 -0.043 0.000 0.270 141 G HA3 0.417 4.351 3.960 -0.043 0.000 0.270 141 G C -0.707 174.053 174.900 -0.233 0.000 1.423 141 G CA -0.828 43.898 45.100 -0.623 0.000 1.055 141 G HN 0.551 nan 8.290 nan 0.000 0.536 142 K N -0.684 119.654 120.400 -0.103 0.000 2.435 142 K HA 0.517 4.811 4.320 -0.043 0.000 0.251 142 K C -0.844 175.790 176.600 0.056 0.000 0.954 142 K CA -0.678 55.597 56.287 -0.021 0.000 0.820 142 K CB 2.186 34.681 32.500 -0.009 0.000 1.292 142 K HN 0.610 nan 8.250 nan 0.000 0.436 143 T N -0.702 113.899 114.554 0.078 0.000 2.795 143 T HA 0.622 4.946 4.350 -0.043 0.000 0.282 143 T C 0.018 174.789 174.700 0.118 0.000 0.980 143 T CA -0.737 61.458 62.100 0.159 0.000 1.012 143 T CB 0.204 69.221 68.868 0.249 0.000 0.936 143 T HN 0.389 nan 8.240 nan 0.000 0.457 144 I N 4.151 124.788 120.570 0.112 0.000 2.436 144 I HA 0.344 4.488 4.170 -0.043 0.000 0.289 144 I C -2.224 173.949 176.117 0.093 0.000 1.010 144 I CA -2.914 58.428 61.300 0.070 0.000 1.098 144 I CB 2.512 40.525 38.000 0.021 0.000 1.266 144 I HN 0.446 nan 8.210 nan 0.000 0.434 145 P HA 0.223 nan 4.420 nan 0.000 0.225 145 P C 0.116 177.462 177.300 0.076 0.000 1.768 145 P CA -0.014 63.136 63.100 0.085 0.000 0.943 145 P CB -0.211 31.525 31.700 0.061 0.000 1.936 146 I N 0.540 121.160 120.570 0.084 0.000 2.892 146 I HA -0.002 4.142 4.170 -0.043 0.000 0.287 146 I C 0.367 176.552 176.117 0.112 0.000 1.205 146 I CA -0.084 61.258 61.300 0.070 0.000 1.409 146 I CB 0.621 38.644 38.000 0.037 0.000 1.367 146 I HN 0.010 nan 8.210 nan 0.000 0.597 147 D N 4.758 125.214 120.400 0.093 0.000 2.419 147 D HA 0.397 5.011 4.640 -0.043 0.000 0.236 147 D C 0.369 176.813 176.300 0.240 0.000 1.165 147 D CA 1.320 55.392 54.000 0.120 0.000 0.882 147 D CB 0.676 41.526 40.800 0.083 0.000 1.201 147 D HN 0.935 nan 8.370 nan 0.000 0.443 148 G N 1.502 110.424 108.800 0.203 0.000 2.757 148 G HA2 -0.185 3.749 3.960 -0.043 0.000 0.638 148 G HA3 -0.185 3.749 3.960 -0.043 0.000 0.638 148 G C -0.799 174.137 174.900 0.060 0.000 1.344 148 G CA -0.734 44.496 45.100 0.216 0.000 0.855 148 G HN 0.500 nan 8.290 nan 0.000 0.537 149 D N 0.952 121.167 120.400 -0.309 0.000 2.608 149 D HA 0.483 5.097 4.640 -0.043 0.000 0.224 149 D C -0.169 175.716 176.300 -0.691 0.000 1.123 149 D CA 0.938 54.702 54.000 -0.394 0.000 1.030 149 D CB -0.469 40.118 40.800 -0.355 0.000 1.093 149 D HN 0.275 nan 8.370 nan 0.000 0.497 150 F N 0.513 120.506 119.950 0.072 0.000 2.588 150 F HA 0.354 4.855 4.527 -0.043 0.000 0.310 150 F C -0.340 175.569 175.800 0.181 0.000 1.082 150 F CA -1.448 56.609 58.000 0.095 0.000 0.929 150 F CB 1.663 40.690 39.000 0.044 0.000 1.254 150 F HN -0.119 nan 8.300 nan 0.000 0.455 151 F N 2.394 122.480 119.950 0.227 0.000 2.388 151 F HA 0.659 5.161 4.527 -0.043 0.000 0.358 151 F C -0.449 175.466 175.800 0.191 0.000 1.122 151 F CA -0.902 57.208 58.000 0.182 0.000 1.056 151 F CB 1.040 40.135 39.000 0.159 0.000 1.155 151 F HN 0.280 nan 8.300 nan 0.000 0.461 152 S N 6.626 122.252 115.700 -0.122 0.000 2.482 152 S HA 0.806 5.251 4.470 -0.043 0.000 0.303 152 S C -1.373 173.046 174.600 -0.302 0.000 1.091 152 S CA -0.280 57.743 58.200 -0.295 0.000 1.057 152 S CB 0.694 63.816 63.200 -0.130 0.000 1.031 152 S HN 0.703 nan 8.310 nan 0.000 0.485 153 Y N -0.046 120.006 120.300 -0.413 0.000 2.670 153 Y HA 0.775 5.299 4.550 -0.043 0.000 0.334 153 Y C -0.616 175.186 175.900 -0.164 0.000 1.185 153 Y CA -1.061 56.874 58.100 -0.275 0.000 1.053 153 Y CB 0.821 39.081 38.460 -0.334 0.000 1.298 153 Y HN 0.556 nan 8.280 nan 0.000 0.459 154 T N -0.459 114.149 114.554 0.090 0.000 2.863 154 T HA 0.721 5.045 4.350 -0.043 0.000 0.285 154 T C -0.916 173.869 174.700 0.141 0.000 1.009 154 T CA -1.066 61.065 62.100 0.052 0.000 0.989 154 T CB 1.860 70.764 68.868 0.061 0.000 1.004 154 T HN 0.806 nan 8.240 nan 0.000 0.455 155 R N 1.075 121.659 120.500 0.141 0.000 2.393 155 R HA 0.340 4.655 4.340 -0.043 0.000 0.310 155 R C -0.360 176.078 176.300 0.229 0.000 0.968 155 R CA -0.701 55.487 56.100 0.147 0.000 0.867 155 R CB 1.036 31.418 30.300 0.137 0.000 1.124 155 R HN 0.732 nan 8.270 nan 0.000 0.450 156 H N 2.627 121.700 119.070 0.004 0.000 2.818 156 H HA 0.111 4.641 4.556 -0.043 0.000 0.269 156 H C -0.348 175.019 175.328 0.065 0.000 1.277 156 H CA -0.382 55.668 56.048 0.002 0.000 1.290 156 H CB 0.755 30.458 29.762 -0.098 0.000 1.479 156 H HN 0.414 nan 8.280 nan 0.000 0.507 157 E N 3.921 124.222 120.200 0.168 0.000 2.283 157 E HA 0.227 4.551 4.350 -0.043 0.000 0.267 157 E C -2.456 174.255 176.600 0.185 0.000 1.045 157 E CA -2.281 54.211 56.400 0.154 0.000 0.884 157 E CB 0.898 30.675 29.700 0.128 0.000 1.106 157 E HN 0.365 nan 8.360 nan 0.000 0.408 158 P HA -0.036 nan 4.420 nan 0.000 0.272 158 P C 0.575 178.030 177.300 0.259 0.000 1.223 158 P CA -0.133 63.145 63.100 0.296 0.000 0.784 158 P CB 0.647 32.625 31.700 0.463 0.000 0.923 159 V N 0.690 120.695 119.914 0.152 0.000 2.515 159 V HA 0.041 4.136 4.120 -0.043 0.000 0.250 159 V C 1.494 177.538 176.094 -0.084 0.000 1.058 159 V CA 2.444 64.772 62.300 0.047 0.000 1.064 159 V CB -1.502 30.325 31.823 0.007 0.000 0.675 159 V HN 1.045 nan 8.190 nan 0.000 0.461 160 G N -0.697 107.922 108.800 -0.302 0.000 2.390 160 G HA2 -0.151 3.783 3.960 -0.043 0.000 0.202 160 G HA3 -0.151 3.783 3.960 -0.043 0.000 0.202 160 G C -0.463 174.010 174.900 -0.711 0.000 1.210 160 G CA -0.285 44.160 45.100 -1.091 0.000 1.271 160 G HN 0.237 nan 8.290 nan 0.000 0.543 161 V N 1.221 120.846 119.914 -0.481 0.000 2.405 161 V HA 0.429 4.523 4.120 -0.043 0.000 0.264 161 V C 0.352 176.370 176.094 -0.126 0.000 1.048 161 V CA -0.170 61.980 62.300 -0.250 0.000 0.966 161 V CB 0.349 32.057 31.823 -0.190 0.000 1.015 161 V HN 0.824 nan 8.190 nan 0.000 0.477 162 C N 4.828 124.094 119.300 -0.056 0.000 2.281 162 C HA 0.684 5.118 4.460 -0.043 0.000 0.323 162 C C 1.055 176.060 174.990 0.025 0.000 1.270 162 C CA -0.979 58.054 59.018 0.026 0.000 1.559 162 C CB 0.343 28.181 27.740 0.164 0.000 2.239 162 C HN 0.998 nan 8.230 nan 0.000 0.488 163 G N 3.003 111.817 108.800 0.023 0.000 2.339 163 G HA2 0.507 4.441 3.960 -0.043 0.000 0.287 163 G HA3 0.507 4.441 3.960 -0.043 0.000 0.287 163 G C -0.776 174.169 174.900 0.074 0.000 1.163 163 G CA -0.085 45.034 45.100 0.032 0.000 0.872 163 G HN 0.807 nan 8.290 nan 0.000 0.464 164 Q N 1.281 121.127 119.800 0.076 0.000 2.310 164 Q HA 0.461 4.775 4.340 -0.043 0.000 0.270 164 Q C -0.824 175.235 176.000 0.098 0.000 1.025 164 Q CA -0.436 55.426 55.803 0.098 0.000 0.772 164 Q CB 2.776 31.565 28.738 0.085 0.000 1.253 164 Q HN 0.527 nan 8.270 nan 0.000 0.450 165 I N 4.774 125.424 120.570 0.133 0.000 2.382 165 I HA 0.447 4.591 4.170 -0.043 0.000 0.286 165 I C -0.282 175.864 176.117 0.048 0.000 1.002 165 I CA -0.750 60.641 61.300 0.152 0.000 1.135 165 I CB 1.038 39.237 38.000 0.332 0.000 1.288 165 I HN 0.524 nan 8.210 nan 0.000 0.448 166 I N 5.377 125.955 120.570 0.013 0.000 2.603 166 I HA 0.748 4.892 4.170 -0.043 0.000 0.300 166 I C -2.639 173.430 176.117 -0.080 0.000 1.017 166 I CA -2.197 59.065 61.300 -0.063 0.000 1.098 166 I CB 2.072 40.053 38.000 -0.032 0.000 1.279 166 I HN 0.210 nan 8.210 nan 0.000 0.437 167 P HA 0.177 nan 4.420 nan 0.000 0.293 167 P C -0.139 177.068 177.300 -0.154 0.000 1.304 167 P CA -0.229 62.720 63.100 -0.252 0.000 0.767 167 P CB 0.512 31.941 31.700 -0.451 0.000 1.247 168 W N 0.209 121.487 121.300 -0.036 0.000 3.220 168 W HA 0.089 4.721 4.660 -0.048 0.000 0.328 168 W C 0.747 177.212 176.519 -0.090 0.000 1.205 168 W CA 0.093 57.408 57.345 -0.051 0.000 1.773 168 W CB -1.316 28.116 29.460 -0.047 0.000 1.086 168 W HN 0.223 nan 8.180 nan 0.000 0.622 169 N N 1.942 120.429 118.700 -0.354 0.000 2.300 169 N HA -0.127 4.587 4.740 -0.043 0.000 0.179 169 N C -0.153 174.976 175.510 -0.635 0.000 1.016 169 N CA 0.654 53.454 53.050 -0.417 0.000 0.876 169 N CB -1.068 37.040 38.487 -0.631 0.000 0.979 169 N HN 0.068 nan 8.380 nan 0.000 0.432 170 F N -0.020 119.809 119.950 -0.202 0.000 2.622 170 F HA 0.456 4.956 4.527 -0.044 0.000 0.338 170 F C -1.800 173.883 175.800 -0.194 0.000 1.334 170 F CA -2.083 55.785 58.000 -0.221 0.000 1.179 170 F CB 2.110 40.890 39.000 -0.367 0.000 1.471 170 F HN -0.155 nan 8.300 nan 0.000 0.576 171 P HA -0.186 nan 4.420 nan 0.000 0.214 171 P C 1.890 179.188 177.300 -0.004 0.000 1.163 171 P CA 1.589 64.696 63.100 0.010 0.000 0.889 171 P CB 0.434 32.152 31.700 0.031 0.000 0.790 172 L N -1.931 119.292 121.223 0.001 0.000 2.072 172 L HA -0.127 4.188 4.340 -0.043 0.000 0.205 172 L C 2.417 179.259 176.870 -0.046 0.000 1.079 172 L CA 0.862 55.701 54.840 -0.001 0.000 0.752 172 L CB -0.857 41.212 42.059 0.018 0.000 0.906 172 L HN -0.026 nan 8.230 nan 0.000 0.436 173 L N -0.799 120.357 121.223 -0.112 0.000 2.056 173 L HA -0.168 4.146 4.340 -0.043 0.000 0.207 173 L C 2.431 179.010 176.870 -0.485 0.000 1.078 173 L CA 1.697 56.359 54.840 -0.295 0.000 0.749 173 L CB -0.336 41.443 42.059 -0.467 0.000 0.901 173 L HN 0.159 nan 8.230 nan 0.000 0.433 174 M N -0.913 118.437 119.600 -0.417 0.000 2.229 174 M HA -0.204 4.250 4.480 -0.043 0.000 0.264 174 M C 2.217 178.472 176.300 -0.075 0.000 1.063 174 M CA 1.458 56.571 55.300 -0.311 0.000 1.114 174 M CB -1.212 31.257 32.600 -0.218 0.000 1.387 174 M HN 0.508 nan 8.290 nan 0.000 0.420 175 Q N 0.111 119.880 119.800 -0.052 0.000 2.050 175 Q HA -0.138 4.176 4.340 -0.043 0.000 0.202 175 Q C 2.049 178.068 176.000 0.032 0.000 0.980 175 Q CA 2.099 57.900 55.803 -0.003 0.000 0.840 175 Q CB -0.023 28.714 28.738 -0.002 0.000 0.898 175 Q HN 0.466 nan 8.270 nan 0.000 0.424 176 A N 0.022 122.876 122.820 0.057 0.000 1.902 176 A HA -0.183 4.111 4.320 -0.043 0.000 0.217 176 A C 1.573 179.316 177.584 0.264 0.000 1.181 176 A CA 1.282 53.404 52.037 0.142 0.000 0.623 176 A CB -1.193 17.910 19.000 0.171 0.000 0.818 176 A HN 0.652 nan 8.150 nan 0.000 0.443 177 W N 0.430 121.734 121.300 0.008 0.000 2.364 177 W HA -0.077 4.557 4.660 -0.043 0.000 0.281 177 W C 2.075 178.567 176.519 -0.044 0.000 1.219 177 W CA 1.367 58.723 57.345 0.018 0.000 1.220 177 W CB -0.185 29.280 29.460 0.008 0.000 1.127 177 W HN 0.255 nan 8.180 nan 0.000 0.556 178 K N -0.535 119.964 120.400 0.165 0.000 2.141 178 K HA 0.104 4.398 4.320 -0.043 0.000 0.202 178 K C 2.092 178.614 176.600 -0.130 0.000 1.045 178 K CA 0.611 56.920 56.287 0.037 0.000 0.971 178 K CB -0.960 31.579 32.500 0.066 0.000 0.795 178 K HN 0.198 nan 8.250 nan 0.000 0.459 179 L N 0.566 121.737 121.223 -0.087 0.000 2.093 179 L HA -0.082 4.232 4.340 -0.043 0.000 0.208 179 L C 2.455 179.229 176.870 -0.160 0.000 1.085 179 L CA 1.271 56.029 54.840 -0.138 0.000 0.755 179 L CB -0.989 41.004 42.059 -0.110 0.000 0.904 179 L HN 0.275 nan 8.230 nan 0.000 0.435 180 G N 1.272 110.003 108.800 -0.116 0.000 2.628 180 G HA2 -0.253 3.681 3.960 -0.043 0.000 0.217 180 G HA3 -0.253 3.681 3.960 -0.043 0.000 0.217 180 G C -0.592 174.054 174.900 -0.423 0.000 1.240 180 G CA 1.148 46.178 45.100 -0.117 0.000 0.792 180 G HN 0.304 nan 8.290 nan 0.000 0.593 181 P HA -0.009 nan 4.420 nan 0.000 0.216 181 P C 2.087 178.992 177.300 -0.657 0.000 1.153 181 P CA 2.041 64.605 63.100 -0.894 0.000 0.844 181 P CB -0.214 30.963 31.700 -0.873 0.000 0.787 182 A N 0.279 122.573 122.820 -0.876 0.000 1.877 182 A HA -0.140 4.155 4.320 -0.043 0.000 0.216 182 A C 2.439 179.940 177.584 -0.138 0.000 1.186 182 A CA 1.561 53.173 52.037 -0.709 0.000 0.620 182 A CB -1.590 17.052 19.000 -0.597 0.000 0.822 182 A HN 0.122 nan 8.150 nan 0.000 0.443 183 L N -1.086 120.116 121.223 -0.036 0.000 2.095 183 L HA -0.066 4.248 4.340 -0.043 0.000 0.204 183 L C 3.073 180.123 176.870 0.301 0.000 1.080 183 L CA 0.787 55.794 54.840 0.279 0.000 0.759 183 L CB -0.631 41.583 42.059 0.258 0.000 0.914 183 L HN 0.405 nan 8.230 nan 0.000 0.439 184 A N 0.414 123.328 122.820 0.157 0.000 1.958 184 A HA -0.250 4.044 4.320 -0.043 0.000 0.221 184 A C 2.194 179.847 177.584 0.115 0.000 1.178 184 A CA 2.489 54.621 52.037 0.158 0.000 0.642 184 A CB -0.991 18.119 19.000 0.183 0.000 0.816 184 A HN 0.538 nan 8.150 nan 0.000 0.453 185 T N -4.662 109.943 114.554 0.086 0.000 3.122 185 T HA 0.441 4.766 4.350 -0.043 0.000 0.250 185 T C 1.226 176.012 174.700 0.143 0.000 1.067 185 T CA 0.934 63.100 62.100 0.110 0.000 0.966 185 T CB 0.166 69.099 68.868 0.109 0.000 1.002 185 T HN 1.753 nan 8.240 nan 0.000 0.542 186 G N 1.646 110.543 108.800 0.161 0.000 2.143 186 G HA2 -0.245 3.689 3.960 -0.043 0.000 0.249 186 G HA3 -0.245 3.689 3.960 -0.043 0.000 0.249 186 G C 0.016 175.240 174.900 0.541 0.000 0.981 186 G CA -0.264 44.900 45.100 0.107 0.000 0.665 186 G HN 0.579 nan 8.290 nan 0.000 0.528 187 N N -0.468 118.544 118.700 0.521 0.000 2.347 187 N HA 0.548 5.263 4.740 -0.043 0.000 0.253 187 N C 0.587 176.400 175.510 0.505 0.000 1.274 187 N CA 0.663 53.987 53.050 0.457 0.000 0.941 187 N CB 1.638 40.263 38.487 0.229 0.000 1.200 187 N HN 0.765 nan 8.380 nan 0.000 0.514 188 V N -2.386 117.657 119.914 0.215 0.000 2.960 188 V HA 0.756 4.851 4.120 -0.043 0.000 0.315 188 V C -0.217 175.858 176.094 -0.032 0.000 1.087 188 V CA -0.760 61.568 62.300 0.047 0.000 0.982 188 V CB 1.791 33.649 31.823 0.058 0.000 1.039 188 V HN 0.251 nan 8.190 nan 0.000 0.437 189 V N 2.209 122.077 119.914 -0.076 0.000 2.709 189 V HA 0.591 4.685 4.120 -0.043 0.000 0.308 189 V C -0.658 175.399 176.094 -0.060 0.000 1.062 189 V CA -0.485 61.779 62.300 -0.060 0.000 0.901 189 V CB 2.226 34.004 31.823 -0.075 0.000 1.003 189 V HN 0.817 nan 8.190 nan 0.000 0.425 190 V N 5.509 125.398 119.914 -0.041 0.000 2.376 190 V HA 0.494 4.589 4.120 -0.043 0.000 0.287 190 V C -0.200 175.893 176.094 -0.001 0.000 1.015 190 V CA -0.287 61.993 62.300 -0.033 0.000 0.834 190 V CB 1.444 33.231 31.823 -0.060 0.000 1.001 190 V HN 0.890 nan 8.190 nan 0.000 0.428 191 M N 5.253 124.861 119.600 0.013 0.000 2.227 191 M HA 0.558 5.012 4.480 -0.043 0.000 0.335 191 M C -0.658 175.673 176.300 0.052 0.000 1.053 191 M CA -0.544 54.775 55.300 0.031 0.000 0.973 191 M CB 1.277 33.886 32.600 0.016 0.000 1.623 191 M HN 0.395 nan 8.290 nan 0.000 0.434 192 K N 5.177 125.616 120.400 0.064 0.000 2.240 192 K HA 0.439 4.733 4.320 -0.043 0.000 0.271 192 K C -1.147 175.496 176.600 0.072 0.000 1.018 192 K CA -0.320 56.011 56.287 0.074 0.000 0.874 192 K CB 0.978 33.527 32.500 0.081 0.000 1.098 192 K HN 0.683 nan 8.250 nan 0.000 0.458 193 V N 0.728 120.687 119.914 0.075 0.000 2.837 193 V HA 0.713 4.807 4.120 -0.043 0.000 0.310 193 V C 0.323 176.452 176.094 0.058 0.000 1.059 193 V CA -1.167 61.176 62.300 0.071 0.000 1.004 193 V CB 1.238 33.114 31.823 0.089 0.000 1.045 193 V HN 0.734 nan 8.190 nan 0.000 0.465 194 A N 2.305 125.168 122.820 0.071 0.000 2.425 194 A HA 0.372 4.667 4.320 -0.043 0.000 0.249 194 A C 1.231 178.820 177.584 0.010 0.000 1.084 194 A CA 0.219 52.299 52.037 0.072 0.000 0.781 194 A CB 0.192 19.312 19.000 0.200 0.000 1.019 194 A HN 1.134 nan 8.150 nan 0.000 0.490 195 E N 1.830 121.933 120.200 -0.161 0.000 2.274 195 E HA -0.225 4.099 4.350 -0.043 0.000 0.194 195 E C 1.048 177.619 176.600 -0.047 0.000 0.996 195 E CA 1.432 57.644 56.400 -0.313 0.000 0.840 195 E CB -0.246 28.779 29.700 -1.124 0.000 0.772 195 E HN 0.799 nan 8.360 nan 0.000 0.491 196 Q N 0.816 120.584 119.800 -0.054 0.000 2.172 196 Q HA -0.007 4.307 4.340 -0.043 0.000 0.200 196 Q C 0.655 176.662 176.000 0.012 0.000 0.964 196 Q CA 1.830 57.592 55.803 -0.068 0.000 0.855 196 Q CB 0.319 28.905 28.738 -0.253 0.000 0.918 196 Q HN 0.460 nan 8.270 nan 0.000 0.444 197 T N -3.729 110.870 114.554 0.076 0.000 3.583 197 T HA 0.301 4.625 4.350 -0.043 0.000 0.266 197 T C -2.556 172.199 174.700 0.093 0.000 1.296 197 T CA -1.281 60.868 62.100 0.081 0.000 1.668 197 T CB 1.157 70.090 68.868 0.108 0.000 0.832 197 T HN -0.056 nan 8.240 nan 0.000 0.649 198 P HA 0.267 nan 4.420 nan 0.000 0.245 198 P C 1.623 178.986 177.300 0.105 0.000 1.199 198 P CA -0.177 62.996 63.100 0.123 0.000 0.807 198 P CB 0.416 32.226 31.700 0.184 0.000 1.002 199 L N 0.515 121.783 121.223 0.074 0.000 1.970 199 L HA -0.154 4.160 4.340 -0.043 0.000 0.212 199 L C 2.760 179.702 176.870 0.119 0.000 1.071 199 L CA 2.765 57.649 54.840 0.074 0.000 0.751 199 L CB -2.021 40.057 42.059 0.032 0.000 0.889 199 L HN 0.100 nan 8.230 nan 0.000 0.432 200 T N -2.093 112.513 114.554 0.088 0.000 2.759 200 T HA -0.172 4.152 4.350 -0.043 0.000 0.269 200 T C 1.916 176.711 174.700 0.158 0.000 1.042 200 T CA 1.069 63.235 62.100 0.109 0.000 1.140 200 T CB -0.481 68.415 68.868 0.046 0.000 0.864 200 T HN 0.340 nan 8.240 nan 0.000 0.455 201 A N 1.494 124.385 122.820 0.119 0.000 1.933 201 A HA 0.197 4.491 4.320 -0.043 0.000 0.218 201 A C 2.441 180.100 177.584 0.124 0.000 1.175 201 A CA 1.183 53.280 52.037 0.100 0.000 0.628 201 A CB -0.834 18.212 19.000 0.077 0.000 0.814 201 A HN 0.550 nan 8.150 nan 0.000 0.444 202 L N -2.385 118.952 121.223 0.190 0.000 2.093 202 L HA -0.150 4.164 4.340 -0.043 0.000 0.208 202 L C 2.534 179.588 176.870 0.308 0.000 1.085 202 L CA 1.464 56.486 54.840 0.304 0.000 0.755 202 L CB -0.549 41.685 42.059 0.292 0.000 0.904 202 L HN 0.579 nan 8.230 nan 0.000 0.435 203 Y N 0.228 120.624 120.300 0.160 0.000 2.181 203 Y HA -0.229 4.295 4.550 -0.043 0.000 0.288 203 Y C 2.395 178.366 175.900 0.117 0.000 1.146 203 Y CA 1.506 59.709 58.100 0.173 0.000 1.164 203 Y CB -0.105 38.500 38.460 0.243 0.000 0.982 203 Y HN -0.160 nan 8.280 nan 0.000 0.515 204 V N 0.359 120.388 119.914 0.193 0.000 2.332 204 V HA -0.362 3.732 4.120 -0.043 0.000 0.248 204 V C 2.664 178.670 176.094 -0.147 0.000 1.055 204 V CA 1.724 64.057 62.300 0.056 0.000 1.038 204 V CB -1.605 30.256 31.823 0.064 0.000 0.651 204 V HN 0.574 nan 8.190 nan 0.000 0.450 205 A N 0.313 122.973 122.820 -0.267 0.000 1.948 205 A HA -0.320 3.974 4.320 -0.043 0.000 0.220 205 A C 2.083 179.223 177.584 -0.739 0.000 1.177 205 A CA 2.383 53.962 52.037 -0.764 0.000 0.636 205 A CB -0.847 17.397 19.000 -1.260 0.000 0.815 205 A HN 0.572 nan 8.150 nan 0.000 0.449 206 N N 0.006 118.523 118.700 -0.305 0.000 2.149 206 N HA -0.099 4.615 4.740 -0.043 0.000 0.188 206 N C 1.507 176.931 175.510 -0.143 0.000 1.019 206 N CA 1.501 54.485 53.050 -0.110 0.000 0.857 206 N CB -0.387 37.988 38.487 -0.188 0.000 0.997 206 N HN 0.544 nan 8.380 nan 0.000 0.426 207 L N -0.314 120.798 121.223 -0.186 0.000 2.240 207 L HA 0.016 4.330 4.340 -0.043 0.000 0.211 207 L C 1.980 178.866 176.870 0.027 0.000 1.106 207 L CA 0.439 55.241 54.840 -0.063 0.000 0.793 207 L CB -0.232 41.823 42.059 -0.006 0.000 0.927 207 L HN 0.154 nan 8.230 nan 0.000 0.446 208 I N 0.314 120.867 120.570 -0.029 0.000 2.315 208 I HA -0.291 3.854 4.170 -0.043 0.000 0.248 208 I C 2.733 178.983 176.117 0.221 0.000 1.117 208 I CA 1.311 62.650 61.300 0.066 0.000 1.404 208 I CB -0.194 37.688 38.000 -0.197 0.000 1.071 208 I HN 0.258 nan 8.210 nan 0.000 0.419 209 K N 1.252 121.742 120.400 0.150 0.000 2.057 209 K HA -0.244 4.050 4.320 -0.043 0.000 0.206 209 K C 2.086 178.767 176.600 0.135 0.000 1.050 209 K CA 1.627 58.031 56.287 0.196 0.000 0.935 209 K CB -0.096 32.547 32.500 0.239 0.000 0.715 209 K HN 0.243 nan 8.250 nan 0.000 0.439 210 E N -0.081 120.175 120.200 0.093 0.000 2.153 210 E HA -0.170 4.154 4.350 -0.043 0.000 0.194 210 E C 1.605 178.248 176.600 0.072 0.000 0.988 210 E CA 0.965 57.403 56.400 0.064 0.000 0.811 210 E CB -0.086 29.632 29.700 0.030 0.000 0.746 210 E HN 0.461 nan 8.360 nan 0.000 0.466 211 A N -0.075 122.812 122.820 0.112 0.000 2.066 211 A HA 0.107 4.401 4.320 -0.043 0.000 0.218 211 A C 1.872 179.452 177.584 -0.007 0.000 1.157 211 A CA 1.309 53.396 52.037 0.082 0.000 0.670 211 A CB -0.337 18.775 19.000 0.187 0.000 0.804 211 A HN 0.518 nan 8.150 nan 0.000 0.453 212 G N -2.687 106.140 108.800 0.044 0.000 2.168 212 G HA2 -0.175 3.760 3.960 -0.043 0.000 0.197 212 G HA3 -0.175 3.760 3.960 -0.043 0.000 0.197 212 G C 0.013 174.908 174.900 -0.008 0.000 0.997 212 G CA -0.233 44.870 45.100 0.006 0.000 0.658 212 G HN 0.282 nan 8.290 nan 0.000 0.513 213 F N 2.061 122.038 119.950 0.045 0.000 2.608 213 F HA 0.360 4.862 4.527 -0.043 0.000 0.380 213 F C -1.114 174.673 175.800 -0.021 0.000 1.083 213 F CA -0.944 57.051 58.000 -0.008 0.000 1.266 213 F CB 0.357 39.297 39.000 -0.100 0.000 1.076 213 F HN -0.069 nan 8.300 nan 0.000 0.574 214 P HA 0.044 nan 4.420 nan 0.000 0.269 214 P C -2.450 174.857 177.300 0.012 0.000 1.209 214 P CA -1.048 62.105 63.100 0.088 0.000 0.776 214 P CB -0.126 31.661 31.700 0.145 0.000 0.876 215 P HA -0.012 nan 4.420 nan 0.000 0.265 215 P C 0.831 178.080 177.300 -0.086 0.000 1.193 215 P CA 0.964 64.022 63.100 -0.070 0.000 0.765 215 P CB 0.236 31.897 31.700 -0.066 0.000 0.823 216 G N 1.715 110.435 108.800 -0.134 0.000 2.213 216 G HA2 -0.284 3.650 3.960 -0.043 0.000 0.236 216 G HA3 -0.284 3.650 3.960 -0.043 0.000 0.236 216 G C 0.829 175.640 174.900 -0.148 0.000 0.991 216 G CA 0.126 45.153 45.100 -0.122 0.000 0.629 216 G HN 0.381 nan 8.290 nan 0.000 0.517 217 V N 0.046 119.821 119.914 -0.232 0.000 2.453 217 V HA 0.134 4.229 4.120 -0.043 0.000 0.247 217 V C 1.315 177.212 176.094 -0.328 0.000 1.048 217 V CA 1.929 63.971 62.300 -0.431 0.000 1.049 217 V CB 0.289 31.607 31.823 -0.842 0.000 0.672 217 V HN 0.403 nan 8.190 nan 0.000 0.457 218 V N 1.698 121.475 119.914 -0.228 0.000 2.483 218 V HA 0.464 4.559 4.120 -0.043 0.000 0.297 218 V C -0.842 175.255 176.094 0.006 0.000 1.027 218 V CA -0.821 61.391 62.300 -0.148 0.000 0.855 218 V CB 1.729 33.414 31.823 -0.229 0.000 0.995 218 V HN 0.418 nan 8.190 nan 0.000 0.424 219 N N 5.473 124.171 118.700 -0.004 0.000 2.284 219 N HA 0.664 5.378 4.740 -0.043 0.000 0.300 219 N C -1.255 174.297 175.510 0.070 0.000 1.047 219 N CA -0.474 52.602 53.050 0.044 0.000 0.821 219 N CB 3.102 41.558 38.487 -0.051 0.000 1.337 219 N HN 0.487 nan 8.380 nan 0.000 0.482 220 I N 1.595 122.251 120.570 0.142 0.000 2.418 220 I HA 0.311 4.455 4.170 -0.043 0.000 0.287 220 I C -0.569 175.637 176.117 0.148 0.000 1.008 220 I CA -0.957 60.413 61.300 0.117 0.000 1.104 220 I CB 2.180 40.237 38.000 0.096 0.000 1.264 220 I HN 0.066 nan 8.210 nan 0.000 0.438 221 V N 7.963 127.950 119.914 0.121 0.000 2.305 221 V HA 0.302 4.396 4.120 -0.043 0.000 0.275 221 V C -2.180 174.003 176.094 0.149 0.000 1.020 221 V CA -1.587 60.795 62.300 0.136 0.000 0.811 221 V CB 1.359 33.237 31.823 0.093 0.000 1.031 221 V HN 0.553 nan 8.190 nan 0.000 0.439 222 P HA 0.587 nan 4.420 nan 0.000 0.275 222 P C 0.209 177.634 177.300 0.208 0.000 1.227 222 P CA 0.501 63.736 63.100 0.226 0.000 0.781 222 P CB 2.075 33.969 31.700 0.322 0.000 0.906 223 G N 0.976 109.775 108.800 -0.002 0.000 2.360 223 G HA2 0.356 4.290 3.960 -0.043 0.000 0.276 223 G HA3 0.356 4.290 3.960 -0.043 0.000 0.276 223 G C -1.753 172.863 174.900 -0.473 0.000 1.256 223 G CA -0.702 44.295 45.100 -0.173 0.000 0.890 223 G HN 0.300 nan 8.290 nan 0.000 0.486 224 F N 0.061 119.899 119.950 -0.187 0.000 2.509 224 F HA 0.602 5.103 4.527 -0.043 0.000 0.334 224 F C 1.688 177.460 175.800 -0.048 0.000 1.060 224 F CA 0.350 58.263 58.000 -0.145 0.000 0.997 224 F CB 1.878 40.782 39.000 -0.160 0.000 1.271 224 F HN 0.649 nan 8.300 nan 0.000 0.488 225 G N 0.194 109.098 108.800 0.172 0.000 2.424 225 G HA2 -0.063 3.871 3.960 -0.043 0.000 0.214 225 G HA3 -0.063 3.871 3.960 -0.043 0.000 0.214 225 G C -1.096 173.852 174.900 0.079 0.000 1.202 225 G CA 0.500 45.666 45.100 0.109 0.000 0.793 225 G HN 0.455 nan 8.290 nan 0.000 0.534 226 P HA -0.034 nan 4.420 nan 0.000 0.223 226 P C 1.822 179.142 177.300 0.032 0.000 1.144 226 P CA 1.990 65.109 63.100 0.032 0.000 0.783 226 P CB -0.014 31.696 31.700 0.015 0.000 0.771 227 T N -3.350 111.241 114.554 0.062 0.000 3.401 227 T HA 0.272 4.596 4.350 -0.043 0.000 0.225 227 T C 1.961 176.701 174.700 0.066 0.000 0.961 227 T CA 0.621 62.756 62.100 0.059 0.000 1.429 227 T CB -1.158 67.755 68.868 0.076 0.000 1.213 227 T HN -0.091 nan 8.240 nan 0.000 0.440 228 A N 1.706 124.578 122.820 0.086 0.000 1.873 228 A HA 0.287 4.581 4.320 -0.043 0.000 0.215 228 A C 2.642 180.267 177.584 0.069 0.000 1.186 228 A CA 1.826 53.910 52.037 0.079 0.000 0.616 228 A CB -1.732 17.319 19.000 0.085 0.000 0.823 228 A HN 0.682 nan 8.150 nan 0.000 0.442 229 G N -0.352 108.489 108.800 0.069 0.000 2.459 229 G HA2 -0.038 3.896 3.960 -0.043 0.000 0.217 229 G HA3 -0.038 3.896 3.960 -0.043 0.000 0.217 229 G C 1.757 176.678 174.900 0.035 0.000 1.183 229 G CA 1.588 46.725 45.100 0.063 0.000 0.776 229 G HN 0.836 nan 8.290 nan 0.000 0.552 230 A N 0.975 123.808 122.820 0.021 0.000 1.972 230 A HA 0.319 4.613 4.320 -0.043 0.000 0.219 230 A C 2.777 180.375 177.584 0.023 0.000 1.169 230 A CA 2.077 54.116 52.037 0.003 0.000 0.635 230 A CB -0.638 18.359 19.000 -0.004 0.000 0.810 230 A HN 0.795 nan 8.150 nan 0.000 0.446 231 A N -0.034 122.812 122.820 0.044 0.000 1.933 231 A HA -0.069 4.225 4.320 -0.043 0.000 0.218 231 A C 2.093 179.741 177.584 0.108 0.000 1.175 231 A CA 1.522 53.601 52.037 0.070 0.000 0.628 231 A CB -0.521 18.527 19.000 0.080 0.000 0.814 231 A HN 0.504 nan 8.150 nan 0.000 0.444 232 I N -0.455 120.164 120.570 0.081 0.000 2.193 232 I HA -0.210 3.935 4.170 -0.043 0.000 0.240 232 I C 2.946 179.106 176.117 0.072 0.000 1.084 232 I CA 1.006 62.349 61.300 0.073 0.000 1.365 232 I CB -0.326 37.703 38.000 0.048 0.000 1.064 232 I HN 0.323 nan 8.210 nan 0.000 0.410 233 A N 0.427 123.273 122.820 0.042 0.000 1.972 233 A HA -0.202 4.092 4.320 -0.043 0.000 0.219 233 A C 2.371 179.969 177.584 0.024 0.000 1.169 233 A CA 2.166 54.214 52.037 0.019 0.000 0.635 233 A CB -0.646 18.341 19.000 -0.023 0.000 0.810 233 A HN 0.533 nan 8.150 nan 0.000 0.446 234 S N -1.796 113.925 115.700 0.034 0.000 2.535 234 S HA 0.058 4.502 4.470 -0.043 0.000 0.214 234 S C 0.738 175.357 174.600 0.031 0.000 0.980 234 S CA -0.345 57.866 58.200 0.017 0.000 0.907 234 S CB -0.508 62.689 63.200 -0.006 0.000 0.790 234 S HN 0.588 nan 8.310 nan 0.000 0.510 235 H N 2.603 121.667 119.070 -0.011 0.000 2.964 235 H HA 0.144 4.674 4.556 -0.043 0.000 0.328 235 H C 0.793 176.114 175.328 -0.011 0.000 1.030 235 H CA 0.585 56.628 56.048 -0.009 0.000 1.445 235 H CB 0.755 30.513 29.762 -0.007 0.000 1.449 235 H HN 0.299 nan 8.280 nan 0.000 0.581 236 E N 3.049 123.215 120.200 -0.057 0.000 2.338 236 E HA -0.135 4.189 4.350 -0.043 0.000 0.197 236 E C 0.650 177.335 176.600 0.141 0.000 1.007 236 E CA 0.812 57.225 56.400 0.022 0.000 0.849 236 E CB 0.240 29.904 29.700 -0.061 0.000 0.774 236 E HN 0.595 nan 8.360 nan 0.000 0.506 237 D N -0.291 120.337 120.400 0.380 0.000 2.402 237 D HA 0.045 4.659 4.640 -0.043 0.000 0.216 237 D C -0.678 175.662 176.300 0.067 0.000 1.128 237 D CA -0.040 54.081 54.000 0.201 0.000 0.833 237 D CB 0.588 41.510 40.800 0.203 0.000 0.971 237 D HN -0.208 nan 8.370 nan 0.000 0.503 238 V N 1.655 121.614 119.914 0.076 0.000 2.383 238 V HA 0.144 4.238 4.120 -0.043 0.000 0.275 238 V C 0.829 176.916 176.094 -0.012 0.000 1.036 238 V CA -0.407 61.883 62.300 -0.016 0.000 0.889 238 V CB 1.737 33.556 31.823 -0.006 0.000 0.985 238 V HN 0.058 nan 8.190 nan 0.000 0.459 239 D N 3.112 123.482 120.400 -0.049 0.000 2.249 239 D HA 0.048 4.662 4.640 -0.043 0.000 0.205 239 D C 0.743 177.016 176.300 -0.046 0.000 0.962 239 D CA 0.875 54.845 54.000 -0.049 0.000 0.860 239 D CB 0.705 41.455 40.800 -0.083 0.000 0.955 239 D HN 0.416 nan 8.370 nan 0.000 0.505 240 K N 0.600 120.974 120.400 -0.045 0.000 2.523 240 K HA 0.388 4.682 4.320 -0.043 0.000 0.257 240 K C -1.879 174.709 176.600 -0.020 0.000 0.932 240 K CA -0.475 55.782 56.287 -0.051 0.000 0.812 240 K CB 2.849 35.296 32.500 -0.089 0.000 1.326 240 K HN -0.294 nan 8.250 nan 0.000 0.433 241 V N 1.930 121.835 119.914 -0.014 0.000 2.540 241 V HA 0.668 4.762 4.120 -0.043 0.000 0.302 241 V C -0.692 175.428 176.094 0.044 0.000 1.035 241 V CA -0.858 61.459 62.300 0.028 0.000 0.873 241 V CB 1.518 33.362 31.823 0.034 0.000 0.992 241 V HN 0.866 nan 8.190 nan 0.000 0.428 242 A N 4.781 127.658 122.820 0.094 0.000 2.318 242 A HA 0.886 5.180 4.320 -0.043 0.000 0.317 242 A C -1.307 176.401 177.584 0.205 0.000 1.159 242 A CA -0.397 51.715 52.037 0.125 0.000 0.799 242 A CB 0.957 20.040 19.000 0.139 0.000 1.194 242 A HN 0.855 nan 8.150 nan 0.000 0.479 243 F N 1.945 121.922 119.950 0.044 0.000 2.547 243 F HA 0.700 5.202 4.527 -0.043 0.000 0.316 243 F C -0.418 175.414 175.800 0.053 0.000 1.121 243 F CA -0.029 57.996 58.000 0.042 0.000 0.911 243 F CB 2.302 41.318 39.000 0.027 0.000 1.179 243 F HN 0.430 nan 8.300 nan 0.000 0.443 244 T N 4.435 118.481 114.554 -0.847 0.000 2.824 244 T HA 0.827 5.152 4.350 -0.043 0.000 0.282 244 T C -0.230 173.768 174.700 -1.170 0.000 0.993 244 T CA -0.251 61.419 62.100 -0.716 0.000 0.967 244 T CB 1.283 69.988 68.868 -0.271 0.000 0.960 244 T HN 1.137 nan 8.240 nan 0.000 0.441 245 G N 1.588 109.914 108.800 -0.791 0.000 2.344 245 G HA2 0.428 4.362 3.960 -0.043 0.000 0.282 245 G HA3 0.428 4.362 3.960 -0.043 0.000 0.282 245 G C -0.574 174.270 174.900 -0.095 0.000 1.281 245 G CA -0.397 44.421 45.100 -0.470 0.000 0.877 245 G HN 0.937 nan 8.290 nan 0.000 0.494 246 S N -0.696 115.012 115.700 0.014 0.000 2.573 246 S HA 0.352 4.797 4.470 -0.043 0.000 0.277 246 S C 1.305 176.012 174.600 0.178 0.000 1.346 246 S CA 1.024 59.247 58.200 0.038 0.000 1.034 246 S CB 1.226 64.444 63.200 0.031 0.000 0.879 246 S HN 0.864 nan 8.310 nan 0.000 0.528 247 T N 1.383 116.032 114.554 0.158 0.000 2.904 247 T HA -0.093 4.231 4.350 -0.043 0.000 0.267 247 T C 1.828 176.602 174.700 0.123 0.000 1.059 247 T CA 1.495 63.704 62.100 0.182 0.000 1.137 247 T CB -0.451 68.559 68.868 0.237 0.000 0.879 247 T HN 0.932 nan 8.240 nan 0.000 0.467 248 E N 1.467 121.728 120.200 0.101 0.000 2.031 248 E HA -0.102 4.222 4.350 -0.043 0.000 0.193 248 E C 2.015 178.630 176.600 0.024 0.000 0.994 248 E CA 1.242 57.676 56.400 0.057 0.000 0.800 248 E CB -0.607 29.126 29.700 0.055 0.000 0.752 248 E HN 0.459 nan 8.360 nan 0.000 0.447 249 I N 1.445 122.040 120.570 0.042 0.000 2.493 249 I HA -0.086 4.058 4.170 -0.043 0.000 0.254 249 I C 2.560 178.524 176.117 -0.255 0.000 1.160 249 I CA 0.928 62.197 61.300 -0.053 0.000 1.445 249 I CB -0.527 37.505 38.000 0.053 0.000 1.086 249 I HN 0.351 nan 8.210 nan 0.000 0.433 250 G N 1.006 109.768 108.800 -0.064 0.000 2.418 250 G HA2 -0.219 3.715 3.960 -0.043 0.000 0.217 250 G HA3 -0.219 3.715 3.960 -0.043 0.000 0.217 250 G C 1.809 176.642 174.900 -0.110 0.000 1.158 250 G CA 0.359 45.407 45.100 -0.086 0.000 0.771 250 G HN 0.306 nan 8.290 nan 0.000 0.545 251 R N -0.312 120.159 120.500 -0.049 0.000 2.152 251 R HA 0.015 4.329 4.340 -0.043 0.000 0.232 251 R C 2.571 178.824 176.300 -0.079 0.000 1.117 251 R CA 0.843 56.915 56.100 -0.045 0.000 0.981 251 R CB -0.316 29.972 30.300 -0.021 0.000 0.870 251 R HN 0.315 nan 8.270 nan 0.000 0.451 252 V N 1.028 120.872 119.914 -0.116 0.000 2.323 252 V HA -0.209 3.885 4.120 -0.043 0.000 0.244 252 V C 2.205 178.208 176.094 -0.152 0.000 1.041 252 V CA 1.326 63.554 62.300 -0.121 0.000 1.025 252 V CB -0.303 31.448 31.823 -0.121 0.000 0.656 252 V HN 0.218 nan 8.190 nan 0.000 0.451 253 I N 0.300 120.717 120.570 -0.256 0.000 2.226 253 I HA -0.266 3.879 4.170 -0.043 0.000 0.245 253 I C 2.545 178.581 176.117 -0.134 0.000 1.100 253 I CA 1.731 62.881 61.300 -0.250 0.000 1.374 253 I CB -1.206 36.515 38.000 -0.464 0.000 1.057 253 I HN 0.497 nan 8.210 nan 0.000 0.413 254 Q N 0.324 120.058 119.800 -0.111 0.000 2.224 254 Q HA -0.132 4.182 4.340 -0.043 0.000 0.203 254 Q C 2.263 178.233 176.000 -0.051 0.000 0.970 254 Q CA 1.181 56.949 55.803 -0.058 0.000 0.865 254 Q CB 0.222 28.937 28.738 -0.039 0.000 0.922 254 Q HN 0.298 nan 8.270 nan 0.000 0.445 255 V N 0.727 120.605 119.914 -0.059 0.000 2.488 255 V HA -0.150 3.944 4.120 -0.043 0.000 0.246 255 V C 2.279 178.346 176.094 -0.044 0.000 1.046 255 V CA 1.546 63.818 62.300 -0.047 0.000 1.053 255 V CB -0.423 31.372 31.823 -0.048 0.000 0.679 255 V HN 0.513 nan 8.190 nan 0.000 0.458 256 A N -0.219 122.570 122.820 -0.052 0.000 1.930 256 A HA -0.075 4.219 4.320 -0.043 0.000 0.217 256 A C 2.332 179.898 177.584 -0.030 0.000 1.175 256 A CA 1.910 53.922 52.037 -0.041 0.000 0.627 256 A CB -0.624 18.349 19.000 -0.046 0.000 0.815 256 A HN 0.580 nan 8.150 nan 0.000 0.443 257 A N -0.684 122.117 122.820 -0.031 0.000 2.014 257 A HA 0.235 4.529 4.320 -0.043 0.000 0.218 257 A C 2.271 179.843 177.584 -0.021 0.000 1.163 257 A CA 1.566 53.591 52.037 -0.021 0.000 0.652 257 A CB -1.016 17.972 19.000 -0.021 0.000 0.808 257 A HN 0.649 nan 8.150 nan 0.000 0.449 258 G N -0.111 108.674 108.800 -0.025 0.000 2.421 258 G HA2 -0.058 3.876 3.960 -0.043 0.000 0.217 258 G HA3 -0.058 3.876 3.960 -0.043 0.000 0.217 258 G C 1.550 176.437 174.900 -0.022 0.000 1.143 258 G CA 1.291 46.377 45.100 -0.024 0.000 0.784 258 G HN 0.762 nan 8.290 nan 0.000 0.541 259 S N 0.266 115.953 115.700 -0.023 0.000 2.577 259 S HA 0.237 4.681 4.470 -0.043 0.000 0.219 259 S C 1.665 176.252 174.600 -0.022 0.000 0.962 259 S CA 0.550 58.737 58.200 -0.022 0.000 0.921 259 S CB 0.311 63.496 63.200 -0.024 0.000 0.789 259 S HN 0.447 nan 8.310 nan 0.000 0.497 260 S N 3.045 118.734 115.700 -0.019 0.000 2.967 260 S HA 0.171 4.616 4.470 -0.043 0.000 0.167 260 S C 0.895 175.487 174.600 -0.013 0.000 0.696 260 S CA 0.148 58.338 58.200 -0.018 0.000 0.874 260 S CB -0.580 62.613 63.200 -0.013 0.000 0.718 260 S HN 0.542 nan 8.310 nan 0.000 0.634 261 N N 1.397 120.093 118.700 -0.006 0.000 2.351 261 N HA 0.265 4.979 4.740 -0.043 0.000 0.254 261 N C -0.066 175.440 175.510 -0.007 0.000 1.241 261 N CA -0.225 52.823 53.050 -0.003 0.000 0.883 261 N CB -0.463 38.028 38.487 0.008 0.000 1.202 261 N HN 0.590 nan 8.380 nan 0.000 0.512 262 L N -0.166 121.050 121.223 -0.012 0.000 3.737 262 L HA -0.302 4.012 4.340 -0.043 0.000 0.418 262 L C -0.080 176.780 176.870 -0.017 0.000 1.216 262 L CA 0.729 55.560 54.840 -0.016 0.000 0.915 262 L CB -1.685 40.365 42.059 -0.016 0.000 1.834 262 L HN 0.464 nan 8.230 nan 0.000 0.943 263 K N 0.236 120.627 120.400 -0.015 0.000 2.355 263 K HA 0.460 4.754 4.320 -0.043 0.000 0.270 263 K C 0.268 176.850 176.600 -0.030 0.000 1.003 263 K CA -0.686 55.589 56.287 -0.020 0.000 0.957 263 K CB 0.604 33.097 32.500 -0.012 0.000 0.939 263 K HN 0.121 nan 8.250 nan 0.000 0.482 264 R N 1.448 121.922 120.500 -0.043 0.000 2.449 264 R HA 0.131 4.445 4.340 -0.043 0.000 0.296 264 R C -0.716 175.550 176.300 -0.057 0.000 1.047 264 R CA -0.317 55.748 56.100 -0.058 0.000 1.018 264 R CB 0.729 30.979 30.300 -0.082 0.000 0.962 264 R HN 0.377 nan 8.270 nan 0.000 0.428 265 V N 2.973 122.860 119.914 -0.045 0.000 2.487 265 V HA 0.348 4.442 4.120 -0.043 0.000 0.298 265 V C 0.053 176.133 176.094 -0.023 0.000 1.028 265 V CA -0.754 61.530 62.300 -0.026 0.000 0.860 265 V CB 1.926 33.742 31.823 -0.011 0.000 0.991 265 V HN 0.933 nan 8.190 nan 0.000 0.427 266 T N 3.398 117.946 114.554 -0.011 0.000 2.856 266 T HA 0.884 5.208 4.350 -0.043 0.000 0.283 266 T C -0.912 173.834 174.700 0.076 0.000 1.008 266 T CA -0.716 61.387 62.100 0.006 0.000 0.997 266 T CB 1.695 70.541 68.868 -0.036 0.000 0.992 266 T HN 0.349 nan 8.240 nan 0.000 0.454 267 L N 1.408 122.684 121.223 0.088 0.000 2.401 267 L HA 0.639 4.954 4.340 -0.043 0.000 0.266 267 L C -0.269 176.668 176.870 0.111 0.000 0.991 267 L CA -0.855 54.076 54.840 0.152 0.000 0.818 267 L CB 2.405 44.569 42.059 0.176 0.000 1.321 267 L HN 0.680 nan 8.230 nan 0.000 0.413 268 E N 3.702 123.962 120.200 0.099 0.000 2.182 268 E HA 0.553 4.877 4.350 -0.043 0.000 0.258 268 E C -1.351 175.283 176.600 0.057 0.000 0.879 268 E CA -0.233 56.217 56.400 0.083 0.000 0.754 268 E CB 1.494 31.266 29.700 0.121 0.000 1.162 268 E HN 0.533 nan 8.360 nan 0.000 0.419 269 L N 1.362 122.643 121.223 0.097 0.000 2.670 269 L HA 0.658 4.973 4.340 -0.043 0.000 0.251 269 L C 1.200 178.120 176.870 0.082 0.000 1.548 269 L CA -1.043 53.863 54.840 0.111 0.000 1.643 269 L CB 0.138 42.306 42.059 0.181 0.000 2.174 269 L HN 0.453 nan 8.230 nan 0.000 0.585 270 G N -1.524 107.326 108.800 0.083 0.000 2.563 270 G HA2 0.562 4.496 3.960 -0.043 0.000 0.283 270 G HA3 0.562 4.496 3.960 -0.043 0.000 0.283 270 G C -0.637 174.036 174.900 -0.377 0.000 1.309 270 G CA 0.165 45.197 45.100 -0.113 0.000 1.022 270 G HN 0.792 nan 8.290 nan 0.000 0.501 271 G N -1.866 106.493 108.800 -0.735 0.000 2.623 271 G HA2 0.496 4.431 3.960 -0.043 0.000 0.290 271 G HA3 0.496 4.431 3.960 -0.043 0.000 0.290 271 G C -1.397 173.133 174.900 -0.617 0.000 1.437 271 G CA -0.605 44.062 45.100 -0.722 0.000 0.798 271 G HN 0.581 nan 8.290 nan 0.000 0.488 272 K N 0.564 120.842 120.400 -0.203 0.000 3.262 272 K HA 0.435 4.729 4.320 -0.043 0.000 0.166 272 K C -0.162 176.503 176.600 0.107 0.000 1.091 272 K CA -0.320 55.971 56.287 0.006 0.000 0.798 272 K CB 0.282 32.878 32.500 0.160 0.000 0.953 272 K HN 0.421 nan 8.250 nan 0.000 0.588 273 S N 3.303 119.074 115.700 0.119 0.000 2.533 273 S HA 0.227 4.671 4.470 -0.043 0.000 0.282 273 S C -2.384 172.359 174.600 0.237 0.000 1.304 273 S CA -0.793 57.523 58.200 0.194 0.000 1.063 273 S CB 0.405 63.779 63.200 0.292 0.000 0.881 273 S HN 0.343 nan 8.310 nan 0.000 0.493 274 P HA 0.263 nan 4.420 nan 0.000 0.280 274 P C -0.765 176.743 177.300 0.346 0.000 1.244 274 P CA -0.621 62.681 63.100 0.336 0.000 0.784 274 P CB 0.414 32.264 31.700 0.251 0.000 0.913 275 N N 3.214 122.120 118.700 0.344 0.000 2.518 275 N HA 0.316 5.030 4.740 -0.043 0.000 0.254 275 N C -1.095 174.597 175.510 0.303 0.000 0.979 275 N CA -0.561 52.687 53.050 0.330 0.000 0.930 275 N CB 0.006 38.584 38.487 0.152 0.000 1.152 275 N HN 0.240 nan 8.380 nan 0.000 0.505 276 I N 4.217 124.969 120.570 0.303 0.000 2.304 276 I HA 0.321 4.466 4.170 -0.043 0.000 0.291 276 I C -0.137 176.162 176.117 0.303 0.000 1.018 276 I CA -0.667 60.777 61.300 0.240 0.000 1.260 276 I CB 0.950 38.984 38.000 0.056 0.000 1.390 276 I HN 0.294 nan 8.210 nan 0.000 0.475 277 I N 7.037 127.770 120.570 0.272 0.000 2.330 277 I HA 0.310 4.454 4.170 -0.043 0.000 0.286 277 I C 0.172 176.460 176.117 0.285 0.000 1.025 277 I CA -0.514 60.903 61.300 0.195 0.000 1.197 277 I CB 0.844 38.743 38.000 -0.169 0.000 1.358 277 I HN 0.474 nan 8.210 nan 0.000 0.467 278 M N 3.723 123.508 119.600 0.308 0.000 2.228 278 M HA 0.135 4.589 4.480 -0.043 0.000 0.326 278 M C 1.694 178.090 176.300 0.160 0.000 1.122 278 M CA -0.005 55.457 55.300 0.270 0.000 1.161 278 M CB 0.723 33.470 32.600 0.245 0.000 1.437 278 M HN 0.665 nan 8.290 nan 0.000 0.465 279 S N 0.467 116.225 115.700 0.095 0.000 2.442 279 S HA -0.154 4.290 4.470 -0.043 0.000 0.236 279 S C 0.875 175.531 174.600 0.094 0.000 1.007 279 S CA 1.347 59.586 58.200 0.064 0.000 0.965 279 S CB -0.480 62.733 63.200 0.022 0.000 0.773 279 S HN 0.750 nan 8.310 nan 0.000 0.504 280 D N 1.813 122.278 120.400 0.109 0.000 2.340 280 D HA 0.311 4.925 4.640 -0.043 0.000 0.220 280 D C 0.638 177.022 176.300 0.141 0.000 1.039 280 D CA 0.270 54.335 54.000 0.107 0.000 0.866 280 D CB -0.371 40.483 40.800 0.091 0.000 0.913 280 D HN 0.535 nan 8.370 nan 0.000 0.523 281 A N 0.628 123.558 122.820 0.185 0.000 2.386 281 A HA 0.142 4.436 4.320 -0.043 0.000 0.248 281 A C 0.298 178.027 177.584 0.242 0.000 1.082 281 A CA -0.380 51.810 52.037 0.255 0.000 0.789 281 A CB 0.235 19.441 19.000 0.342 0.000 1.025 281 A HN 0.132 nan 8.150 nan 0.000 0.490 282 D N 1.776 122.349 120.400 0.289 0.000 2.389 282 D HA 0.049 4.663 4.640 -0.043 0.000 0.263 282 D C 1.002 177.481 176.300 0.300 0.000 1.255 282 D CA -0.070 54.092 54.000 0.271 0.000 0.914 282 D CB 0.465 41.446 40.800 0.302 0.000 1.116 282 D HN 0.469 nan 8.370 nan 0.000 0.502 283 M N 4.205 123.934 119.600 0.216 0.000 2.067 283 M HA -0.172 4.282 4.480 -0.043 0.000 0.260 283 M C 1.077 177.475 176.300 0.163 0.000 1.069 283 M CA 1.695 57.111 55.300 0.194 0.000 1.117 283 M CB -0.289 32.394 32.600 0.138 0.000 1.334 283 M HN 0.272 nan 8.290 nan 0.000 0.407 284 D N -0.755 119.737 120.400 0.153 0.000 2.123 284 D HA -0.226 4.388 4.640 -0.043 0.000 0.196 284 D C 1.770 178.190 176.300 0.199 0.000 0.992 284 D CA 1.489 55.566 54.000 0.128 0.000 0.833 284 D CB -0.613 40.263 40.800 0.126 0.000 0.954 284 D HN 0.646 nan 8.370 nan 0.000 0.455 285 W N 1.538 122.890 121.300 0.086 0.000 2.378 285 W HA -0.161 4.480 4.660 -0.031 0.000 0.313 285 W C 2.184 178.787 176.519 0.140 0.000 1.197 285 W CA 1.429 58.854 57.345 0.134 0.000 1.304 285 W CB -0.171 29.406 29.460 0.194 0.000 1.148 285 W HN -0.006 nan 8.180 nan 0.000 0.494 286 A N 0.666 123.594 122.820 0.180 0.000 1.892 286 A HA -0.249 4.045 4.320 -0.043 0.000 0.218 286 A C 2.030 179.518 177.584 -0.160 0.000 1.188 286 A CA 2.668 54.610 52.037 -0.158 0.000 0.631 286 A CB -1.255 17.824 19.000 0.131 0.000 0.822 286 A HN 0.186 nan 8.150 nan 0.000 0.447 287 V N -0.235 119.633 119.914 -0.078 0.000 2.295 287 V HA -0.231 3.863 4.120 -0.043 0.000 0.246 287 V C 2.589 178.550 176.094 -0.221 0.000 1.049 287 V CA 2.446 64.560 62.300 -0.311 0.000 1.024 287 V CB -0.708 30.884 31.823 -0.385 0.000 0.648 287 V HN 0.741 nan 8.190 nan 0.000 0.447 288 E N -0.344 119.750 120.200 -0.176 0.000 2.150 288 E HA -0.183 4.141 4.350 -0.043 0.000 0.193 288 E C 2.257 178.764 176.600 -0.155 0.000 0.985 288 E CA 1.029 57.344 56.400 -0.142 0.000 0.814 288 E CB -0.124 29.503 29.700 -0.120 0.000 0.752 288 E HN 0.496 nan 8.360 nan 0.000 0.466 289 Q N -0.409 119.179 119.800 -0.353 0.000 2.123 289 Q HA 0.023 4.337 4.340 -0.043 0.000 0.199 289 Q C 2.124 178.029 176.000 -0.158 0.000 0.966 289 Q CA 1.310 56.922 55.803 -0.318 0.000 0.845 289 Q CB -0.292 28.139 28.738 -0.513 0.000 0.907 289 Q HN 0.388 nan 8.270 nan 0.000 0.439 290 A N 0.027 122.721 122.820 -0.209 0.000 1.969 290 A HA -0.211 4.083 4.320 -0.043 0.000 0.218 290 A C 1.877 179.449 177.584 -0.020 0.000 1.169 290 A CA 1.796 53.764 52.037 -0.116 0.000 0.635 290 A CB -0.643 18.426 19.000 0.115 0.000 0.810 290 A HN 0.446 nan 8.150 nan 0.000 0.445 291 H N -1.561 117.500 119.070 -0.015 0.000 2.326 291 H HA -0.104 4.387 4.556 -0.108 0.000 0.301 291 H C 1.704 177.164 175.328 0.219 0.000 1.081 291 H CA 2.053 58.188 56.048 0.146 0.000 1.334 291 H CB -0.401 29.398 29.762 0.063 0.000 1.385 291 H HN 0.466 nan 8.280 nan 0.000 0.504 292 F N 0.788 120.771 119.950 0.055 0.000 2.095 292 F HA -0.203 4.294 4.527 -0.050 0.000 0.298 292 F C 2.469 178.232 175.800 -0.062 0.000 1.104 292 F CA 1.579 59.592 58.000 0.022 0.000 1.232 292 F CB -0.561 38.418 39.000 -0.034 0.000 0.987 292 F HN 0.282 nan 8.300 nan 0.000 0.475 293 A N 0.391 123.017 122.820 -0.323 0.000 2.019 293 A HA -0.134 4.160 4.320 -0.043 0.000 0.219 293 A C 2.152 179.415 177.584 -0.535 0.000 1.164 293 A CA 1.643 53.272 52.037 -0.680 0.000 0.644 293 A CB -0.809 17.500 19.000 -1.152 0.000 0.805 293 A HN 0.555 nan 8.150 nan 0.000 0.449 294 L N -2.455 118.513 121.223 -0.425 0.000 2.286 294 L HA 0.255 4.569 4.340 -0.043 0.000 0.203 294 L C 1.718 178.268 176.870 -0.532 0.000 1.068 294 L CA 1.477 56.023 54.840 -0.490 0.000 0.811 294 L CB -0.625 41.072 42.059 -0.605 0.000 0.989 294 L HN 0.403 nan 8.230 nan 0.000 0.467 295 F N -0.824 118.933 119.950 -0.321 0.000 2.698 295 F HA 0.034 4.543 4.527 -0.029 0.000 0.295 295 F C 1.085 176.764 175.800 -0.202 0.000 1.124 295 F CA -0.355 57.469 58.000 -0.293 0.000 1.426 295 F CB -0.108 38.615 39.000 -0.463 0.000 1.120 295 F HN -0.091 nan 8.300 nan 0.000 0.583 296 F N 2.021 121.844 119.950 -0.212 0.000 2.629 296 F HA -0.025 4.473 4.527 -0.049 0.000 0.369 296 F C 1.233 176.939 175.800 -0.157 0.000 1.125 296 F CA -0.086 57.793 58.000 -0.202 0.000 1.330 296 F CB 0.162 38.875 39.000 -0.478 0.000 1.071 296 F HN 0.097 nan 8.300 nan 0.000 0.595 297 N N 3.262 121.336 118.700 -1.044 0.000 2.725 297 N HA -0.299 4.415 4.740 -0.043 0.000 0.251 297 N C -0.085 175.172 175.510 -0.422 0.000 1.031 297 N CA 1.358 53.924 53.050 -0.807 0.000 0.720 297 N CB -1.065 36.938 38.487 -0.808 0.000 0.930 297 N HN 0.749 nan 8.380 nan 0.000 0.543 298 Q N -1.876 117.761 119.800 -0.272 0.000 2.461 298 Q HA -0.182 4.132 4.340 -0.043 0.000 0.273 298 Q C 1.189 177.098 176.000 -0.152 0.000 1.163 298 Q CA 2.102 57.824 55.803 -0.135 0.000 0.929 298 Q CB -1.825 26.845 28.738 -0.113 0.000 1.334 298 Q HN 1.104 nan 8.270 nan 0.000 0.499 299 G N -1.043 107.631 108.800 -0.211 0.000 2.168 299 G HA2 -0.391 3.543 3.960 -0.043 0.000 0.263 299 G HA3 -0.391 3.543 3.960 -0.043 0.000 0.263 299 G C 0.129 174.723 174.900 -0.510 0.000 0.977 299 G CA 0.487 45.410 45.100 -0.295 0.000 0.659 299 G HN 0.483 nan 8.290 nan 0.000 0.533 300 Q N -0.072 119.375 119.800 -0.587 0.000 3.041 300 Q HA 0.457 4.771 4.340 -0.043 0.000 0.372 300 Q C -0.145 175.253 176.000 -1.003 0.000 1.241 300 Q CA -0.104 55.027 55.803 -1.120 0.000 1.010 300 Q CB 0.309 28.792 28.738 -0.425 0.000 1.467 300 Q HN 0.471 nan 8.270 nan 0.000 0.462 301 C N -0.123 118.716 119.300 -0.768 0.000 2.482 301 C HA 0.230 4.664 4.460 -0.043 0.000 0.317 301 C C 1.758 176.763 174.990 0.024 0.000 1.197 301 C CA -0.728 58.215 59.018 -0.125 0.000 1.432 301 C CB 1.655 29.490 27.740 0.158 0.000 2.062 301 C HN 0.710 nan 8.230 nan 0.000 0.471 302 S N 0.191 116.090 115.700 0.331 0.000 2.442 302 S HA -0.156 4.288 4.470 -0.043 0.000 0.236 302 S C 1.289 176.041 174.600 0.253 0.000 1.007 302 S CA 1.527 59.938 58.200 0.353 0.000 0.965 302 S CB -0.597 62.771 63.200 0.280 0.000 0.773 302 S HN 1.023 nan 8.310 nan 0.000 0.504 303 C N 1.405 120.916 119.300 0.353 0.000 2.673 303 C HA 0.778 5.212 4.460 -0.043 0.000 0.274 303 C C 1.267 176.518 174.990 0.436 0.000 1.276 303 C CA -1.285 57.997 59.018 0.441 0.000 1.701 303 C CB -2.130 26.040 27.740 0.717 0.000 1.836 303 C HN 0.613 nan 8.230 nan 0.000 0.596 304 A N 1.264 124.227 122.820 0.238 0.000 2.565 304 A HA 0.428 4.722 4.320 -0.043 0.000 0.237 304 A C 1.133 178.777 177.584 0.100 0.000 1.053 304 A CA 0.833 52.931 52.037 0.102 0.000 0.755 304 A CB -0.177 18.772 19.000 -0.086 0.000 0.980 304 A HN 1.142 nan 8.150 nan 0.000 0.506 305 G N 1.565 110.297 108.800 -0.113 0.000 2.916 305 G HA2 0.340 4.274 3.960 -0.043 0.000 0.280 305 G HA3 0.340 4.274 3.960 -0.043 0.000 0.280 305 G C 0.874 175.696 174.900 -0.130 0.000 0.758 305 G CA 0.387 45.397 45.100 -0.149 0.000 1.993 305 G HN 1.214 nan 8.290 nan 0.000 0.564 306 S N 1.009 116.681 115.700 -0.048 0.000 2.575 306 S HA 0.212 4.656 4.470 -0.043 0.000 0.215 306 S C 0.905 175.468 174.600 -0.061 0.000 0.966 306 S CA -0.416 57.731 58.200 -0.088 0.000 0.911 306 S CB 0.468 63.621 63.200 -0.079 0.000 0.780 306 S HN 0.421 nan 8.310 nan 0.000 0.514 307 R N 1.750 122.239 120.500 -0.018 0.000 2.472 307 R HA 0.318 4.633 4.340 -0.043 0.000 0.294 307 R C -1.283 174.969 176.300 -0.081 0.000 1.243 307 R CA -0.135 55.910 56.100 -0.091 0.000 1.023 307 R CB 1.389 31.684 30.300 -0.008 0.000 1.157 307 R HN 0.125 nan 8.270 nan 0.000 0.530 308 T N 3.874 118.351 114.554 -0.128 0.000 2.794 308 T HA 0.275 4.599 4.350 -0.043 0.000 0.304 308 T C -0.166 174.483 174.700 -0.086 0.000 0.973 308 T CA -0.138 61.939 62.100 -0.037 0.000 0.972 308 T CB -0.094 68.779 68.868 0.009 0.000 0.952 308 T HN 0.173 nan 8.240 nan 0.000 0.509 309 F N 2.610 122.603 119.950 0.071 0.000 2.424 309 F HA 0.441 4.947 4.527 -0.035 0.000 0.356 309 F C 0.344 176.309 175.800 0.276 0.000 1.110 309 F CA -0.750 57.365 58.000 0.190 0.000 1.161 309 F CB 0.835 39.868 39.000 0.055 0.000 1.115 309 F HN 0.189 nan 8.300 nan 0.000 0.507 310 V N 3.708 123.867 119.914 0.408 0.000 2.531 310 V HA 0.258 4.353 4.120 -0.043 0.000 0.301 310 V C -0.125 175.867 176.094 -0.170 0.000 1.034 310 V CA -1.210 61.139 62.300 0.081 0.000 0.865 310 V CB 1.484 33.166 31.823 -0.236 0.000 0.995 310 V HN 0.675 nan 8.190 nan 0.000 0.424 311 Q N 2.635 122.120 119.800 -0.525 0.000 2.315 311 Q HA -0.019 4.295 4.340 -0.043 0.000 0.289 311 Q C 1.467 177.242 176.000 -0.375 0.000 1.044 311 Q CA 0.512 55.754 55.803 -0.934 0.000 0.920 311 Q CB 0.738 29.157 28.738 -0.532 0.000 1.214 311 Q HN 0.927 nan 8.270 nan 0.000 0.392 312 E N 2.447 122.434 120.200 -0.355 0.000 2.204 312 E HA -0.267 4.058 4.350 -0.043 0.000 0.195 312 E C 0.131 176.710 176.600 -0.036 0.000 0.990 312 E CA 1.391 57.697 56.400 -0.156 0.000 0.821 312 E CB 0.106 29.704 29.700 -0.168 0.000 0.750 312 E HN 0.640 nan 8.360 nan 0.000 0.477 313 D N 1.316 121.682 120.400 -0.056 0.000 2.269 313 D HA -0.044 4.570 4.640 -0.043 0.000 0.208 313 D C 1.867 178.190 176.300 0.037 0.000 0.963 313 D CA 1.029 55.026 54.000 -0.004 0.000 0.864 313 D CB 0.078 40.870 40.800 -0.014 0.000 0.936 313 D HN 0.597 nan 8.370 nan 0.000 0.505 314 I N -3.297 117.301 120.570 0.048 0.000 4.009 314 I HA 0.207 4.351 4.170 -0.043 0.000 0.331 314 I C 1.560 177.762 176.117 0.143 0.000 1.462 314 I CA -0.584 60.770 61.300 0.090 0.000 1.117 314 I CB -0.034 38.020 38.000 0.090 0.000 1.091 314 I HN -0.248 nan 8.210 nan 0.000 0.410 315 Y N 2.391 122.699 120.300 0.013 0.000 2.163 315 Y HA -0.195 4.338 4.550 -0.028 0.000 0.288 315 Y C 1.995 177.954 175.900 0.100 0.000 1.136 315 Y CA 1.961 60.085 58.100 0.040 0.000 1.147 315 Y CB 0.031 38.485 38.460 -0.011 0.000 0.987 315 Y HN 0.176 nan 8.280 nan 0.000 0.509 316 D N 0.250 120.754 120.400 0.173 0.000 2.123 316 D HA -0.223 4.392 4.640 -0.043 0.000 0.196 316 D C 2.046 178.345 176.300 -0.000 0.000 0.992 316 D CA 1.806 55.847 54.000 0.068 0.000 0.833 316 D CB -0.367 40.502 40.800 0.114 0.000 0.954 316 D HN 0.619 nan 8.370 nan 0.000 0.455 317 E N -0.688 119.537 120.200 0.042 0.000 2.072 317 E HA -0.153 4.171 4.350 -0.043 0.000 0.190 317 E C 2.055 178.665 176.600 0.017 0.000 0.982 317 E CA 0.344 56.762 56.400 0.029 0.000 0.803 317 E CB -0.210 29.521 29.700 0.053 0.000 0.755 317 E HN 0.222 nan 8.360 nan 0.000 0.453 318 F N 0.832 120.727 119.950 -0.092 0.000 2.126 318 F HA -0.215 4.295 4.527 -0.027 0.000 0.299 318 F C 2.047 177.752 175.800 -0.158 0.000 1.096 318 F CA 1.299 59.235 58.000 -0.108 0.000 1.255 318 F CB -0.123 38.819 39.000 -0.097 0.000 0.997 318 F HN -0.106 nan 8.300 nan 0.000 0.479 319 V N 0.297 120.175 119.914 -0.060 0.000 2.358 319 V HA -0.270 3.824 4.120 -0.043 0.000 0.246 319 V C 2.248 178.252 176.094 -0.151 0.000 1.047 319 V CA 2.161 64.364 62.300 -0.161 0.000 1.035 319 V CB -0.647 30.980 31.823 -0.328 0.000 0.658 319 V HN 0.341 nan 8.190 nan 0.000 0.452 320 E N 0.050 120.177 120.200 -0.122 0.000 2.033 320 E HA -0.264 4.060 4.350 -0.043 0.000 0.199 320 E C 2.497 179.016 176.600 -0.135 0.000 1.011 320 E CA 1.662 58.002 56.400 -0.100 0.000 0.815 320 E CB -0.210 29.450 29.700 -0.067 0.000 0.755 320 E HN 0.533 nan 8.360 nan 0.000 0.451 321 R N 0.266 120.660 120.500 -0.177 0.000 2.105 321 R HA -0.084 4.230 4.340 -0.043 0.000 0.239 321 R C 2.563 178.702 176.300 -0.268 0.000 1.135 321 R CA 1.293 57.263 56.100 -0.216 0.000 0.967 321 R CB -0.251 29.903 30.300 -0.243 0.000 0.861 321 R HN 0.026 nan 8.270 nan 0.000 0.442 322 S N 0.374 115.868 115.700 -0.344 0.000 2.383 322 S HA -0.071 4.373 4.470 -0.043 0.000 0.227 322 S C 2.099 176.624 174.600 -0.124 0.000 1.026 322 S CA 1.002 59.034 58.200 -0.280 0.000 0.981 322 S CB -0.021 62.987 63.200 -0.320 0.000 0.818 322 S HN 0.078 nan 8.310 nan 0.000 0.472 323 V N 1.859 121.705 119.914 -0.113 0.000 2.379 323 V HA -0.128 3.966 4.120 -0.043 0.000 0.245 323 V C 2.630 178.664 176.094 -0.099 0.000 1.044 323 V CA 1.571 63.825 62.300 -0.077 0.000 1.036 323 V CB -1.140 30.642 31.823 -0.068 0.000 0.664 323 V HN 0.520 nan 8.190 nan 0.000 0.453 324 A N 0.447 123.196 122.820 -0.119 0.000 1.908 324 A HA -0.273 4.021 4.320 -0.043 0.000 0.218 324 A C 2.299 179.785 177.584 -0.164 0.000 1.181 324 A CA 2.253 54.216 52.037 -0.124 0.000 0.627 324 A CB -0.536 18.394 19.000 -0.117 0.000 0.818 324 A HN 0.453 nan 8.150 nan 0.000 0.445 325 R N 0.193 120.563 120.500 -0.217 0.000 2.081 325 R HA -0.003 4.311 4.340 -0.043 0.000 0.235 325 R C 2.106 178.182 176.300 -0.374 0.000 1.131 325 R CA 1.914 57.805 56.100 -0.349 0.000 0.960 325 R CB -0.892 29.130 30.300 -0.463 0.000 0.856 325 R HN 0.392 nan 8.270 nan 0.000 0.436 326 A N 0.554 123.247 122.820 -0.212 0.000 1.930 326 A HA -0.114 4.180 4.320 -0.043 0.000 0.217 326 A C 1.963 179.442 177.584 -0.175 0.000 1.175 326 A CA 1.556 53.489 52.037 -0.173 0.000 0.627 326 A CB -0.364 18.591 19.000 -0.074 0.000 0.815 326 A HN 0.366 nan 8.150 nan 0.000 0.443 327 K N 0.341 120.660 120.400 -0.135 0.000 2.211 327 K HA -0.088 4.206 4.320 -0.043 0.000 0.203 327 K C 2.122 178.657 176.600 -0.109 0.000 1.050 327 K CA 1.438 57.661 56.287 -0.107 0.000 0.945 327 K CB -0.107 32.341 32.500 -0.087 0.000 0.732 327 K HN 0.665 nan 8.250 nan 0.000 0.451 328 S N 0.535 116.155 115.700 -0.134 0.000 2.528 328 S HA -0.022 4.422 4.470 -0.043 0.000 0.219 328 S C 0.897 175.427 174.600 -0.117 0.000 0.985 328 S CA -0.270 57.858 58.200 -0.120 0.000 0.914 328 S CB -0.079 63.042 63.200 -0.132 0.000 0.776 328 S HN 0.143 nan 8.310 nan 0.000 0.526 329 R N 1.860 122.275 120.500 -0.142 0.000 2.480 329 R HA 0.199 4.513 4.340 -0.043 0.000 0.303 329 R C -1.058 175.200 176.300 -0.071 0.000 0.985 329 R CA -0.050 55.985 56.100 -0.108 0.000 1.051 329 R CB 0.183 30.397 30.300 -0.143 0.000 0.935 329 R HN 0.164 nan 8.270 nan 0.000 0.410 330 V N 6.469 126.358 119.914 -0.041 0.000 2.432 330 V HA 0.151 4.245 4.120 -0.043 0.000 0.271 330 V C 0.056 176.147 176.094 -0.005 0.000 1.046 330 V CA -0.373 61.911 62.300 -0.027 0.000 0.945 330 V CB 1.328 33.139 31.823 -0.020 0.000 0.992 330 V HN 0.488 nan 8.190 nan 0.000 0.471 331 V N 4.757 124.667 119.914 -0.006 0.000 2.483 331 V HA 1.018 5.112 4.120 -0.043 0.000 0.295 331 V C 0.654 176.729 176.094 -0.032 0.000 1.035 331 V CA 0.530 62.854 62.300 0.040 0.000 0.896 331 V CB 1.088 32.957 31.823 0.076 0.000 0.986 331 V HN 1.145 nan 8.190 nan 0.000 0.447 332 G N 3.224 112.031 108.800 0.011 0.000 2.367 332 G HA2 0.090 4.024 3.960 -0.043 0.000 0.272 332 G HA3 0.090 4.024 3.960 -0.043 0.000 0.272 332 G C -0.924 174.007 174.900 0.051 0.000 1.271 332 G CA -0.817 44.194 45.100 -0.149 0.000 0.893 332 G HN 0.636 nan 8.290 nan 0.000 0.485 333 N N 2.156 120.858 118.700 0.004 0.000 2.374 333 N HA 0.126 4.840 4.740 -0.043 0.000 0.269 333 N C -0.619 174.952 175.510 0.102 0.000 1.310 333 N CA -0.925 52.187 53.050 0.102 0.000 0.877 333 N CB 1.265 39.801 38.487 0.082 0.000 1.096 333 N HN 0.152 nan 8.380 nan 0.000 0.484 334 P HA -0.136 nan 4.420 nan 0.000 0.223 334 P C 0.822 178.051 177.300 -0.117 0.000 1.144 334 P CA 1.222 64.280 63.100 -0.069 0.000 0.783 334 P CB -0.037 31.539 31.700 -0.206 0.000 0.771 335 F N -0.264 119.719 119.950 0.055 0.000 2.743 335 F HA 0.079 4.582 4.527 -0.041 0.000 0.297 335 F C 1.356 177.167 175.800 0.018 0.000 1.131 335 F CA -0.023 57.988 58.000 0.019 0.000 1.426 335 F CB 0.001 38.966 39.000 -0.058 0.000 1.116 335 F HN -0.133 nan 8.300 nan 0.000 0.583 336 D N 0.483 120.985 120.400 0.171 0.000 2.343 336 D HA -0.025 4.590 4.640 -0.043 0.000 0.255 336 D C 1.234 177.592 176.300 0.096 0.000 1.187 336 D CA 0.246 54.308 54.000 0.104 0.000 0.875 336 D CB 1.392 42.228 40.800 0.059 0.000 1.136 336 D HN 0.168 nan 8.370 nan 0.000 0.469 337 S N 3.664 119.420 115.700 0.094 0.000 2.469 337 S HA -0.135 4.309 4.470 -0.043 0.000 0.238 337 S C 1.322 175.959 174.600 0.062 0.000 0.998 337 S CA 0.708 58.964 58.200 0.093 0.000 0.957 337 S CB 0.006 63.258 63.200 0.086 0.000 0.764 337 S HN 0.499 nan 8.310 nan 0.000 0.514 338 K N 0.857 121.284 120.400 0.044 0.000 2.366 338 K HA 0.088 4.382 4.320 -0.043 0.000 0.198 338 K C 0.128 176.743 176.600 0.026 0.000 1.044 338 K CA 0.449 56.752 56.287 0.027 0.000 0.973 338 K CB -0.188 32.320 32.500 0.012 0.000 0.767 338 K HN 0.294 nan 8.250 nan 0.000 0.475 339 T N 1.970 116.545 114.554 0.035 0.000 2.834 339 T HA 0.047 4.371 4.350 -0.043 0.000 0.298 339 T C 0.835 175.557 174.700 0.037 0.000 0.966 339 T CA 0.186 62.306 62.100 0.033 0.000 1.141 339 T CB 1.083 69.978 68.868 0.044 0.000 0.905 339 T HN 0.188 nan 8.240 nan 0.000 0.535 340 E N 1.842 122.062 120.200 0.033 0.000 2.307 340 E HA 0.049 4.373 4.350 -0.043 0.000 0.195 340 E C 0.784 177.400 176.600 0.028 0.000 0.975 340 E CA 0.171 56.596 56.400 0.042 0.000 0.878 340 E CB 0.581 30.310 29.700 0.048 0.000 0.845 340 E HN 0.550 nan 8.360 nan 0.000 0.488 341 Q N 0.474 120.294 119.800 0.033 0.000 2.274 341 Q HA 0.407 4.721 4.340 -0.043 0.000 0.268 341 Q C -0.526 175.530 176.000 0.093 0.000 1.015 341 Q CA -0.611 55.212 55.803 0.033 0.000 0.775 341 Q CB 1.695 30.459 28.738 0.043 0.000 1.256 341 Q HN 0.126 nan 8.270 nan 0.000 0.442 342 G N 3.299 112.117 108.800 0.031 0.000 2.509 342 G HA2 0.566 4.500 3.960 -0.043 0.000 0.269 342 G HA3 0.566 4.500 3.960 -0.043 0.000 0.269 342 G C -2.564 172.253 174.900 -0.138 0.000 1.416 342 G CA -1.002 44.123 45.100 0.042 0.000 1.052 342 G HN 0.529 nan 8.290 nan 0.000 0.542 343 P HA 0.230 nan 4.420 nan 0.000 0.279 343 P C -0.571 176.545 177.300 -0.306 0.000 1.276 343 P CA -0.589 62.002 63.100 -0.848 0.000 0.801 343 P CB 0.618 31.621 31.700 -1.162 0.000 1.127 344 Q N -0.252 119.461 119.800 -0.144 0.000 2.396 344 Q HA 0.083 4.397 4.340 -0.043 0.000 0.221 344 Q C 1.210 177.115 176.000 -0.159 0.000 1.025 344 Q CA -0.395 55.371 55.803 -0.061 0.000 0.946 344 Q CB 0.109 28.891 28.738 0.073 0.000 1.224 344 Q HN 0.161 nan 8.270 nan 0.000 0.539 345 V N 0.249 119.994 119.914 -0.283 0.000 2.548 345 V HA -0.156 3.939 4.120 -0.043 0.000 0.249 345 V C 0.107 175.912 176.094 -0.482 0.000 1.055 345 V CA 2.390 64.427 62.300 -0.438 0.000 1.065 345 V CB -0.103 31.181 31.823 -0.899 0.000 0.681 345 V HN 0.966 nan 8.190 nan 0.000 0.462 346 D N -3.216 116.823 120.400 -0.602 0.000 2.713 346 D HA 0.079 4.693 4.640 -0.043 0.000 0.306 346 D C 0.641 176.332 176.300 -1.016 0.000 1.299 346 D CA -0.064 53.447 54.000 -0.815 0.000 0.823 346 D CB 0.615 41.081 40.800 -0.556 0.000 1.353 346 D HN -0.037 nan 8.370 nan 0.000 0.447 347 E N -0.564 119.002 120.200 -1.056 0.000 2.110 347 E HA -0.153 4.171 4.350 -0.043 0.000 0.193 347 E C 1.121 177.624 176.600 -0.162 0.000 0.988 347 E CA 1.754 57.804 56.400 -0.584 0.000 0.804 347 E CB -0.059 29.496 29.700 -0.242 0.000 0.745 347 E HN 0.517 nan 8.360 nan 0.000 0.458 348 T N 1.217 115.664 114.554 -0.179 0.000 2.652 348 T HA -0.182 4.143 4.350 -0.043 0.000 0.267 348 T C 1.806 176.485 174.700 -0.037 0.000 1.039 348 T CA 1.316 63.369 62.100 -0.078 0.000 1.153 348 T CB -0.173 68.646 68.868 -0.082 0.000 0.863 348 T HN 0.161 nan 8.240 nan 0.000 0.428 349 Q N 0.148 119.897 119.800 -0.084 0.000 2.050 349 Q HA -0.018 4.296 4.340 -0.043 0.000 0.202 349 Q C 2.079 178.126 176.000 0.078 0.000 0.980 349 Q CA 1.177 56.986 55.803 0.010 0.000 0.840 349 Q CB -0.891 27.813 28.738 -0.057 0.000 0.898 349 Q HN 0.532 nan 8.270 nan 0.000 0.424 350 F N 2.042 121.926 119.950 -0.110 0.000 2.063 350 F HA -0.312 4.188 4.527 -0.045 0.000 0.298 350 F C 2.072 177.887 175.800 0.025 0.000 1.105 350 F CA 1.943 59.930 58.000 -0.022 0.000 1.215 350 F CB -0.083 38.906 39.000 -0.018 0.000 0.972 350 F HN 0.021 nan 8.300 nan 0.000 0.483 351 K N -0.136 120.294 120.400 0.050 0.000 2.057 351 K HA -0.220 4.074 4.320 -0.043 0.000 0.207 351 K C 2.193 178.758 176.600 -0.058 0.000 1.049 351 K CA 1.609 57.873 56.287 -0.037 0.000 0.931 351 K CB -0.298 32.224 32.500 0.037 0.000 0.714 351 K HN 0.248 nan 8.250 nan 0.000 0.440 352 K N 1.325 121.724 120.400 -0.003 0.000 2.057 352 K HA -0.123 4.171 4.320 -0.043 0.000 0.207 352 K C 1.991 178.646 176.600 0.093 0.000 1.049 352 K CA 1.225 57.524 56.287 0.021 0.000 0.931 352 K CB -0.037 32.529 32.500 0.110 0.000 0.714 352 K HN 0.046 nan 8.250 nan 0.000 0.440 353 I N 0.940 121.578 120.570 0.114 0.000 2.202 353 I HA -0.290 3.854 4.170 -0.043 0.000 0.242 353 I C 2.175 178.330 176.117 0.064 0.000 1.091 353 I CA 0.993 62.385 61.300 0.154 0.000 1.368 353 I CB -0.249 37.803 38.000 0.087 0.000 1.058 353 I HN 0.179 nan 8.210 nan 0.000 0.410 354 L N 0.599 121.763 121.223 -0.099 0.000 2.043 354 L HA -0.204 4.110 4.340 -0.043 0.000 0.212 354 L C 2.694 179.543 176.870 -0.035 0.000 1.075 354 L CA 1.778 56.549 54.840 -0.115 0.000 0.752 354 L CB -1.220 40.692 42.059 -0.246 0.000 0.891 354 L HN 0.360 nan 8.230 nan 0.000 0.432 355 G N -1.331 107.432 108.800 -0.062 0.000 2.418 355 G HA2 -0.287 3.647 3.960 -0.043 0.000 0.217 355 G HA3 -0.287 3.647 3.960 -0.043 0.000 0.217 355 G C 1.382 176.237 174.900 -0.074 0.000 1.158 355 G CA 0.621 45.662 45.100 -0.098 0.000 0.771 355 G HN 0.313 nan 8.290 nan 0.000 0.545 356 Y N 0.516 120.822 120.300 0.010 0.000 2.181 356 Y HA -0.025 4.499 4.550 -0.043 0.000 0.288 356 Y C 2.807 178.728 175.900 0.035 0.000 1.146 356 Y CA 0.676 58.785 58.100 0.016 0.000 1.164 356 Y CB -0.045 38.434 38.460 0.033 0.000 0.982 356 Y HN 0.118 nan 8.280 nan 0.000 0.515 357 I N -0.102 120.617 120.570 0.249 0.000 2.163 357 I HA -0.354 3.790 4.170 -0.043 0.000 0.243 357 I C 2.155 178.412 176.117 0.233 0.000 1.085 357 I CA 1.771 63.251 61.300 0.300 0.000 1.347 357 I CB -0.470 37.663 38.000 0.222 0.000 1.044 357 I HN 0.261 nan 8.210 nan 0.000 0.408 358 N N 0.492 119.264 118.700 0.120 0.000 2.166 358 N HA -0.162 4.553 4.740 -0.043 0.000 0.186 358 N C 1.709 177.244 175.510 0.042 0.000 1.019 358 N CA 1.891 54.986 53.050 0.075 0.000 0.856 358 N CB -0.066 38.438 38.487 0.029 0.000 0.993 358 N HN 0.193 nan 8.380 nan 0.000 0.426 359 T N -1.144 113.422 114.554 0.021 0.000 2.684 359 T HA -0.096 4.228 4.350 -0.043 0.000 0.267 359 T C 1.786 176.450 174.700 -0.060 0.000 1.036 359 T CA 1.455 63.548 62.100 -0.010 0.000 1.148 359 T CB -1.055 67.819 68.868 0.011 0.000 0.863 359 T HN 0.465 nan 8.240 nan 0.000 0.436 360 G N 1.596 110.305 108.800 -0.152 0.000 2.440 360 G HA2 -0.235 3.699 3.960 -0.043 0.000 0.218 360 G HA3 -0.235 3.699 3.960 -0.043 0.000 0.218 360 G C 1.612 176.367 174.900 -0.241 0.000 1.154 360 G CA 0.865 45.694 45.100 -0.451 0.000 0.767 360 G HN 0.443 nan 8.290 nan 0.000 0.552 361 K N -0.213 120.190 120.400 0.006 0.000 2.032 361 K HA -0.083 4.211 4.320 -0.043 0.000 0.209 361 K C 2.660 179.290 176.600 0.049 0.000 1.048 361 K CA 1.253 57.613 56.287 0.121 0.000 0.927 361 K CB -0.118 32.478 32.500 0.160 0.000 0.712 361 K HN 0.160 nan 8.250 nan 0.000 0.441 362 Q N 0.714 120.526 119.800 0.020 0.000 2.291 362 Q HA -0.119 4.195 4.340 -0.043 0.000 0.205 362 Q C 1.410 177.408 176.000 -0.004 0.000 0.970 362 Q CA 1.138 56.947 55.803 0.010 0.000 0.876 362 Q CB 0.136 28.876 28.738 0.004 0.000 0.935 362 Q HN 0.448 nan 8.270 nan 0.000 0.455 363 E N -0.665 119.519 120.200 -0.028 0.000 2.435 363 E HA 0.039 4.364 4.350 -0.043 0.000 0.195 363 E C 0.638 177.225 176.600 -0.021 0.000 1.029 363 E CA 0.428 56.806 56.400 -0.036 0.000 0.865 363 E CB 0.250 29.905 29.700 -0.074 0.000 0.833 363 E HN 0.479 nan 8.360 nan 0.000 0.510 364 G N 1.110 109.908 108.800 -0.004 0.000 2.131 364 G HA2 -0.270 3.664 3.960 -0.043 0.000 0.223 364 G HA3 -0.270 3.664 3.960 -0.043 0.000 0.223 364 G C 0.235 175.155 174.900 0.033 0.000 0.990 364 G CA 0.029 45.141 45.100 0.021 0.000 0.671 364 G HN 0.423 nan 8.290 nan 0.000 0.521 365 A N 0.023 122.848 122.820 0.008 0.000 2.388 365 A HA 0.632 4.926 4.320 -0.043 0.000 0.257 365 A C 0.645 178.371 177.584 0.237 0.000 1.095 365 A CA 0.482 52.554 52.037 0.059 0.000 0.791 365 A CB 0.466 19.368 19.000 -0.163 0.000 1.029 365 A HN 0.635 nan 8.150 nan 0.000 0.489 366 K N 2.434 122.984 120.400 0.249 0.000 2.316 366 K HA 0.287 4.581 4.320 -0.043 0.000 0.289 366 K C -0.759 175.990 176.600 0.249 0.000 1.070 366 K CA -0.454 55.963 56.287 0.216 0.000 0.928 366 K CB 0.214 32.803 32.500 0.147 0.000 1.039 366 K HN 0.570 nan 8.250 nan 0.000 0.480 367 L N 6.680 128.002 121.223 0.166 0.000 2.385 367 L HA 0.111 4.425 4.340 -0.043 0.000 0.281 367 L C 0.224 177.048 176.870 -0.076 0.000 1.106 367 L CA 0.463 55.258 54.840 -0.075 0.000 0.856 367 L CB 0.468 42.495 42.059 -0.053 0.000 1.186 367 L HN 0.821 nan 8.230 nan 0.000 0.453 368 L N 4.736 125.884 121.223 -0.125 0.000 2.463 368 L HA 0.218 4.532 4.340 -0.043 0.000 0.219 368 L C 0.376 177.199 176.870 -0.079 0.000 1.088 368 L CA 0.185 54.985 54.840 -0.066 0.000 0.849 368 L CB -0.104 41.930 42.059 -0.041 0.000 1.012 368 L HN 0.839 nan 8.230 nan 0.000 0.468 369 C N -3.554 115.673 119.300 -0.122 0.000 3.176 369 C HA 0.682 5.116 4.460 -0.043 0.000 0.343 369 C C 0.671 175.594 174.990 -0.111 0.000 1.332 369 C CA -0.709 58.253 59.018 -0.093 0.000 1.200 369 C CB 0.691 28.390 27.740 -0.068 0.000 1.440 369 C HN 0.600 nan 8.230 nan 0.000 0.458 370 G N 0.556 109.314 108.800 -0.070 0.000 2.564 370 G HA2 0.375 4.309 3.960 -0.043 0.000 0.273 370 G HA3 0.375 4.309 3.960 -0.043 0.000 0.273 370 G C 1.266 176.128 174.900 -0.063 0.000 1.242 370 G CA 2.192 47.262 45.100 -0.051 0.000 0.951 370 G HN 3.387 nan 8.290 nan 0.000 0.564 371 G N -2.465 106.309 108.800 -0.044 0.000 2.192 371 G HA2 0.469 4.403 3.960 -0.043 0.000 0.193 371 G HA3 0.469 4.403 3.960 -0.043 0.000 0.193 371 G C 1.276 176.183 174.900 0.011 0.000 0.999 371 G CA 0.922 46.004 45.100 -0.029 0.000 0.659 371 G HN 2.514 nan 8.290 nan 0.000 0.503 372 G N -0.878 107.932 108.800 0.018 0.000 3.022 372 G HA2 0.692 4.627 3.960 -0.043 0.000 0.284 372 G HA3 0.692 4.627 3.960 -0.043 0.000 0.284 372 G C -0.493 174.441 174.900 0.057 0.000 1.375 372 G CA -0.917 44.200 45.100 0.029 0.000 0.902 372 G HN 0.570 nan 8.290 nan 0.000 0.538 373 I N 1.193 121.816 120.570 0.089 0.000 2.529 373 I HA 0.322 4.466 4.170 -0.043 0.000 0.284 373 I C 1.404 177.615 176.117 0.156 0.000 1.082 373 I CA -0.241 61.172 61.300 0.187 0.000 1.406 373 I CB 1.869 40.035 38.000 0.277 0.000 1.405 373 I HN 0.549 nan 8.210 nan 0.000 0.548 374 A N 5.014 127.950 122.820 0.194 0.000 2.147 374 A HA 0.656 4.950 4.320 -0.043 0.000 0.211 374 A C 0.831 178.434 177.584 0.033 0.000 1.160 374 A CA 0.764 52.866 52.037 0.108 0.000 0.781 374 A CB 0.066 19.142 19.000 0.128 0.000 0.842 374 A HN 0.805 nan 8.150 nan 0.000 0.475 375 A N -1.180 121.681 122.820 0.068 0.000 2.610 375 A HA 0.516 4.810 4.320 -0.043 0.000 0.291 375 A C 0.187 177.779 177.584 0.013 0.000 1.086 375 A CA 0.266 52.278 52.037 -0.041 0.000 0.677 375 A CB 0.166 19.003 19.000 -0.272 0.000 1.278 375 A HN -0.006 nan 8.150 nan 0.000 0.414 376 D N 0.247 120.625 120.400 -0.036 0.000 2.085 376 D HA -0.035 4.579 4.640 -0.043 0.000 0.199 376 D C 0.567 176.832 176.300 -0.058 0.000 0.981 376 D CA 1.300 55.283 54.000 -0.029 0.000 0.834 376 D CB 0.112 40.887 40.800 -0.041 0.000 0.992 376 D HN 0.419 nan 8.370 nan 0.000 0.457 377 R N -0.101 120.353 120.500 -0.075 0.000 2.560 377 R HA 0.527 4.841 4.340 -0.043 0.000 0.270 377 R C 1.169 177.417 176.300 -0.086 0.000 1.074 377 R CA 0.318 56.354 56.100 -0.107 0.000 1.140 377 R CB 0.023 30.274 30.300 -0.081 0.000 1.073 377 R HN 0.388 nan 8.270 nan 0.000 0.527 378 G N 0.764 109.359 108.800 -0.341 0.000 2.598 378 G HA2 -0.310 3.624 3.960 -0.043 0.000 0.244 378 G HA3 -0.310 3.624 3.960 -0.043 0.000 0.244 378 G C -0.880 173.405 174.900 -1.026 0.000 1.302 378 G CA -0.078 44.646 45.100 -0.625 0.000 0.903 378 G HN 0.611 nan 8.290 nan 0.000 0.575 379 Y N -0.448 119.559 120.300 -0.488 0.000 2.480 379 Y HA 0.565 5.088 4.550 -0.046 0.000 0.356 379 Y C 0.157 175.898 175.900 -0.265 0.000 0.922 379 Y CA -0.714 56.979 58.100 -0.678 0.000 1.146 379 Y CB 0.369 38.514 38.460 -0.526 0.000 1.185 379 Y HN 0.360 nan 8.280 nan 0.000 0.624 380 F N 1.669 121.683 119.950 0.105 0.000 2.408 380 F HA 0.567 5.063 4.527 -0.051 0.000 0.344 380 F C 0.121 176.110 175.800 0.315 0.000 1.112 380 F CA -0.886 57.223 58.000 0.181 0.000 1.096 380 F CB 0.901 39.937 39.000 0.061 0.000 1.129 380 F HN 0.024 nan 8.300 nan 0.000 0.486 381 I N 2.479 123.277 120.570 0.380 0.000 2.509 381 I HA 0.246 4.390 4.170 -0.043 0.000 0.293 381 I C -0.546 175.680 176.117 0.181 0.000 1.020 381 I CA -0.969 60.482 61.300 0.252 0.000 1.088 381 I CB 1.965 40.063 38.000 0.163 0.000 1.267 381 I HN 0.509 nan 8.210 nan 0.000 0.430 382 Q N 6.110 125.986 119.800 0.127 0.000 2.337 382 Q HA 0.167 4.481 4.340 -0.043 0.000 0.270 382 Q C -2.277 173.776 176.000 0.087 0.000 1.002 382 Q CA -1.589 54.262 55.803 0.080 0.000 0.888 382 Q CB 0.053 28.816 28.738 0.041 0.000 1.222 382 Q HN 0.235 nan 8.270 nan 0.000 0.400 383 P HA -0.081 nan 4.420 nan 0.000 0.261 383 P C -1.056 176.318 177.300 0.123 0.000 1.183 383 P CA 0.653 63.818 63.100 0.109 0.000 0.761 383 P CB 0.533 32.093 31.700 -0.233 0.000 0.785 384 T N 2.813 117.502 114.554 0.225 0.000 2.861 384 T HA 0.482 4.806 4.350 -0.043 0.000 0.287 384 T C -0.552 174.147 174.700 -0.001 0.000 1.003 384 T CA -0.449 61.659 62.100 0.012 0.000 0.977 384 T CB 1.155 69.980 68.868 -0.072 0.000 0.996 384 T HN -0.053 nan 8.240 nan 0.000 0.448 385 V N 3.583 123.405 119.914 -0.153 0.000 2.531 385 V HA 0.557 4.652 4.120 -0.043 0.000 0.301 385 V C -1.051 174.870 176.094 -0.288 0.000 1.034 385 V CA -0.937 61.300 62.300 -0.105 0.000 0.865 385 V CB 1.286 33.118 31.823 0.016 0.000 0.995 385 V HN 0.825 nan 8.190 nan 0.000 0.424 386 F N 2.236 122.208 119.950 0.038 0.000 2.436 386 F HA 0.774 5.304 4.527 0.005 0.000 0.340 386 F C 0.939 176.767 175.800 0.047 0.000 1.113 386 F CA -0.272 57.750 58.000 0.036 0.000 1.022 386 F CB 1.999 41.014 39.000 0.024 0.000 1.128 386 F HN 0.606 nan 8.300 nan 0.000 0.466 387 G N 0.533 109.479 108.800 0.244 0.000 2.489 387 G HA2 0.381 4.315 3.960 -0.043 0.000 0.327 387 G HA3 0.381 4.315 3.960 -0.043 0.000 0.327 387 G C -0.620 174.416 174.900 0.227 0.000 1.189 387 G CA -0.656 44.574 45.100 0.217 0.000 0.962 387 G HN 0.711 nan 8.290 nan 0.000 0.486 388 D N -1.022 119.540 120.400 0.269 0.000 2.708 388 D HA -0.163 4.451 4.640 -0.043 0.000 0.236 388 D C 0.619 176.972 176.300 0.088 0.000 1.146 388 D CA 0.618 54.709 54.000 0.153 0.000 0.662 388 D CB -1.031 39.842 40.800 0.122 0.000 1.059 388 D HN 0.192 nan 8.370 nan 0.000 0.428 389 V N 0.789 120.750 119.914 0.079 0.000 2.811 389 V HA 0.042 4.136 4.120 -0.043 0.000 0.302 389 V C 0.863 176.952 176.094 -0.008 0.000 1.063 389 V CA 0.182 62.492 62.300 0.017 0.000 1.088 389 V CB 1.716 33.534 31.823 -0.008 0.000 0.982 389 V HN 0.066 nan 8.190 nan 0.000 0.485 390 Q N 1.904 121.697 119.800 -0.012 0.000 2.301 390 Q HA 0.345 4.659 4.340 -0.043 0.000 0.267 390 Q C 0.321 176.326 176.000 0.008 0.000 1.035 390 Q CA -0.782 55.024 55.803 0.004 0.000 0.856 390 Q CB 1.497 30.242 28.738 0.010 0.000 1.337 390 Q HN 0.653 nan 8.270 nan 0.000 0.450 391 D N 1.083 121.508 120.400 0.041 0.000 2.182 391 D HA -0.107 4.507 4.640 -0.043 0.000 0.201 391 D C 1.475 177.801 176.300 0.042 0.000 0.986 391 D CA 1.568 55.606 54.000 0.063 0.000 0.847 391 D CB -0.049 40.812 40.800 0.101 0.000 0.942 391 D HN 0.820 nan 8.370 nan 0.000 0.467 392 G N -0.374 108.444 108.800 0.029 0.000 2.744 392 G HA2 0.004 3.939 3.960 -0.043 0.000 0.211 392 G HA3 0.004 3.939 3.960 -0.043 0.000 0.211 392 G C 0.708 175.615 174.900 0.011 0.000 1.143 392 G CA -0.205 44.908 45.100 0.021 0.000 0.788 392 G HN 0.159 nan 8.290 nan 0.000 0.534 393 M N 0.403 120.003 119.600 -0.001 0.000 2.243 393 M HA 0.141 4.595 4.480 -0.043 0.000 0.341 393 M C 1.761 178.058 176.300 -0.006 0.000 1.130 393 M CA -0.056 55.233 55.300 -0.020 0.000 1.162 393 M CB 1.049 33.616 32.600 -0.055 0.000 1.497 393 M HN -0.083 nan 8.290 nan 0.000 0.456 394 T N 2.261 116.816 114.554 0.001 0.000 2.788 394 T HA -0.079 4.245 4.350 -0.043 0.000 0.268 394 T C 1.545 176.269 174.700 0.041 0.000 1.044 394 T CA 1.418 63.545 62.100 0.045 0.000 1.139 394 T CB -0.377 68.535 68.868 0.073 0.000 0.867 394 T HN 0.750 nan 8.240 nan 0.000 0.454 395 I N -0.474 120.081 120.570 -0.024 0.000 2.830 395 I HA 0.183 4.327 4.170 -0.043 0.000 0.263 395 I C 2.287 178.358 176.117 -0.076 0.000 1.230 395 I CA 0.820 62.071 61.300 -0.082 0.000 1.480 395 I CB -0.377 37.503 38.000 -0.200 0.000 1.095 395 I HN 0.068 nan 8.210 nan 0.000 0.455 396 A N 1.107 123.900 122.820 -0.045 0.000 2.178 396 A HA 0.142 4.436 4.320 -0.043 0.000 0.211 396 A C 2.180 179.782 177.584 0.030 0.000 1.157 396 A CA 0.396 52.419 52.037 -0.023 0.000 0.780 396 A CB -0.107 18.878 19.000 -0.025 0.000 0.828 396 A HN 0.466 nan 8.150 nan 0.000 0.476 397 K N -0.423 120.004 120.400 0.046 0.000 2.403 397 K HA 0.155 4.449 4.320 -0.043 0.000 0.199 397 K C -0.127 176.563 176.600 0.149 0.000 1.199 397 K CA 0.205 56.548 56.287 0.095 0.000 0.924 397 K CB 0.532 33.076 32.500 0.074 0.000 1.137 397 K HN 0.416 nan 8.250 nan 0.000 0.510 398 E N 1.942 122.206 120.200 0.107 0.000 2.242 398 E HA 0.089 4.414 4.350 -0.043 0.000 0.275 398 E C -0.929 175.652 176.600 -0.032 0.000 1.002 398 E CA -0.335 56.143 56.400 0.131 0.000 0.841 398 E CB 1.691 31.509 29.700 0.197 0.000 1.109 398 E HN 0.077 nan 8.360 nan 0.000 0.394 399 E N 2.989 123.196 120.200 0.012 0.000 2.328 399 E HA -0.011 4.313 4.350 -0.043 0.000 0.265 399 E C 0.293 176.758 176.600 -0.226 0.000 1.057 399 E CA 0.012 56.357 56.400 -0.092 0.000 0.916 399 E CB 0.371 30.027 29.700 -0.072 0.000 0.993 399 E HN 0.524 nan 8.360 nan 0.000 0.446 400 I N 4.412 124.788 120.570 -0.324 0.000 2.585 400 I HA -0.042 4.102 4.170 -0.043 0.000 0.254 400 I C 0.694 176.832 176.117 0.035 0.000 1.129 400 I CA 0.120 61.133 61.300 -0.479 0.000 1.455 400 I CB 0.058 37.796 38.000 -0.436 0.000 1.111 400 I HN 0.738 nan 8.210 nan 0.000 0.433 401 F N 1.482 121.359 119.950 -0.122 0.000 3.080 401 F HA -0.222 4.282 4.527 -0.038 0.000 0.292 401 F C 0.464 176.272 175.800 0.015 0.000 0.891 401 F CA 0.249 58.233 58.000 -0.026 0.000 1.086 401 F CB -1.083 37.945 39.000 0.048 0.000 1.095 401 F HN 0.189 nan 8.300 nan 0.000 0.633 402 G N -0.482 108.311 108.800 -0.011 0.000 2.727 402 G HA2 0.628 4.562 3.960 -0.043 0.000 0.289 402 G HA3 0.628 4.562 3.960 -0.043 0.000 0.289 402 G C -3.052 171.799 174.900 -0.083 0.000 1.418 402 G CA -0.941 44.154 45.100 -0.007 0.000 0.818 402 G HN -0.210 nan 8.290 nan 0.000 0.486 403 P HA 0.291 nan 4.420 nan 0.000 0.231 403 P C -0.593 176.700 177.300 -0.011 0.000 1.756 403 P CA -0.118 62.996 63.100 0.023 0.000 0.990 403 P CB 0.221 32.107 31.700 0.310 0.000 1.973 404 V N 3.001 122.810 119.914 -0.176 0.000 2.409 404 V HA 0.364 4.458 4.120 -0.043 0.000 0.290 404 V C 0.125 176.123 176.094 -0.160 0.000 1.017 404 V CA -0.616 61.648 62.300 -0.060 0.000 0.841 404 V CB 2.011 33.885 31.823 0.086 0.000 1.003 404 V HN 0.284 nan 8.190 nan 0.000 0.426 405 M N 4.024 123.539 119.600 -0.142 0.000 2.264 405 M HA 0.585 5.039 4.480 -0.043 0.000 0.352 405 M C -0.797 175.532 176.300 0.048 0.000 1.173 405 M CA -0.374 54.837 55.300 -0.149 0.000 1.075 405 M CB 1.498 34.014 32.600 -0.141 0.000 1.621 405 M HN 0.625 nan 8.290 nan 0.000 0.457 406 Q N 4.935 124.739 119.800 0.006 0.000 2.357 406 Q HA 0.553 4.867 4.340 -0.043 0.000 0.266 406 Q C -1.310 174.690 176.000 -0.000 0.000 1.021 406 Q CA 0.040 55.867 55.803 0.039 0.000 0.784 406 Q CB 1.635 30.357 28.738 -0.028 0.000 1.243 406 Q HN 0.675 nan 8.270 nan 0.000 0.465 407 I N 4.168 124.776 120.570 0.063 0.000 2.339 407 I HA 0.397 4.541 4.170 -0.043 0.000 0.290 407 I C -0.825 175.352 176.117 0.101 0.000 0.994 407 I CA -0.883 60.463 61.300 0.076 0.000 1.191 407 I CB 0.809 38.888 38.000 0.132 0.000 1.343 407 I HN 0.340 nan 8.210 nan 0.000 0.458 408 L N 6.305 127.525 121.223 -0.004 0.000 2.333 408 L HA 0.534 4.848 4.340 -0.043 0.000 0.269 408 L C -0.148 176.814 176.870 0.154 0.000 1.010 408 L CA -0.564 54.264 54.840 -0.020 0.000 0.818 408 L CB 1.438 43.277 42.059 -0.366 0.000 1.306 408 L HN 0.452 nan 8.230 nan 0.000 0.430 409 K N 1.730 122.153 120.400 0.039 0.000 2.159 409 K HA 0.681 4.975 4.320 -0.043 0.000 0.266 409 K C -1.402 175.293 176.600 0.159 0.000 0.975 409 K CA -0.455 55.787 56.287 -0.075 0.000 0.865 409 K CB 1.099 33.255 32.500 -0.573 0.000 1.087 409 K HN 0.527 nan 8.250 nan 0.000 0.446 410 F N 1.499 121.491 119.950 0.069 0.000 2.629 410 F HA 0.472 4.971 4.527 -0.047 0.000 0.316 410 F C 0.238 176.064 175.800 0.044 0.000 1.081 410 F CA -0.936 57.118 58.000 0.089 0.000 0.954 410 F CB 1.623 40.724 39.000 0.169 0.000 1.337 410 F HN 0.532 nan 8.300 nan 0.000 0.474 411 K N 0.034 120.520 120.400 0.144 0.000 2.266 411 K HA 0.216 4.510 4.320 -0.043 0.000 0.209 411 K C 0.178 176.853 176.600 0.125 0.000 1.065 411 K CA 1.036 57.328 56.287 0.008 0.000 0.946 411 K CB 0.236 32.756 32.500 0.034 0.000 1.069 411 K HN 0.909 nan 8.250 nan 0.000 0.472 412 T N -2.078 112.641 114.554 0.275 0.000 2.950 412 T HA 0.286 4.611 4.350 -0.043 0.000 0.288 412 T C 1.115 175.989 174.700 0.290 0.000 1.035 412 T CA -0.874 61.363 62.100 0.228 0.000 1.028 412 T CB 1.493 70.428 68.868 0.111 0.000 1.109 412 T HN 0.183 nan 8.240 nan 0.000 0.514 413 I N 0.283 120.962 120.570 0.182 0.000 2.353 413 I HA -0.056 4.088 4.170 -0.043 0.000 0.248 413 I C 2.072 178.243 176.117 0.091 0.000 1.119 413 I CA 1.336 62.709 61.300 0.122 0.000 1.417 413 I CB -0.013 38.030 38.000 0.072 0.000 1.078 413 I HN 0.753 nan 8.210 nan 0.000 0.421 414 E N 0.586 120.834 120.200 0.081 0.000 2.150 414 E HA -0.262 4.062 4.350 -0.043 0.000 0.193 414 E C 1.902 178.526 176.600 0.040 0.000 0.985 414 E CA 1.124 57.583 56.400 0.099 0.000 0.814 414 E CB -0.166 29.576 29.700 0.070 0.000 0.752 414 E HN 0.556 nan 8.360 nan 0.000 0.466 415 E N 0.475 120.697 120.200 0.035 0.000 2.028 415 E HA -0.146 4.179 4.350 -0.043 0.000 0.190 415 E C 2.077 178.620 176.600 -0.096 0.000 0.984 415 E CA 1.067 57.476 56.400 0.015 0.000 0.800 415 E CB -0.046 29.709 29.700 0.092 0.000 0.758 415 E HN 0.179 nan 8.360 nan 0.000 0.448 416 V N 0.633 120.409 119.914 -0.230 0.000 2.515 416 V HA -0.179 3.916 4.120 -0.043 0.000 0.250 416 V C 2.314 178.102 176.094 -0.509 0.000 1.058 416 V CA 1.313 63.253 62.300 -0.600 0.000 1.064 416 V CB 0.031 31.090 31.823 -1.274 0.000 0.675 416 V HN 0.231 nan 8.190 nan 0.000 0.461 417 V N 0.874 120.618 119.914 -0.282 0.000 2.255 417 V HA -0.210 3.884 4.120 -0.043 0.000 0.247 417 V C 2.714 178.693 176.094 -0.192 0.000 1.051 417 V CA 2.378 64.550 62.300 -0.214 0.000 1.018 417 V CB -1.598 30.160 31.823 -0.108 0.000 0.641 417 V HN 0.624 nan 8.190 nan 0.000 0.445 418 G N -0.325 108.397 108.800 -0.130 0.000 2.446 418 G HA2 -0.260 3.674 3.960 -0.043 0.000 0.217 418 G HA3 -0.260 3.674 3.960 -0.043 0.000 0.217 418 G C 1.730 176.568 174.900 -0.102 0.000 1.168 418 G CA 0.934 45.980 45.100 -0.089 0.000 0.771 418 G HN 0.467 nan 8.290 nan 0.000 0.551 419 R N 0.540 120.952 120.500 -0.147 0.000 2.081 419 R HA 0.067 4.381 4.340 -0.043 0.000 0.235 419 R C 3.052 179.258 176.300 -0.158 0.000 1.131 419 R CA 1.091 57.128 56.100 -0.105 0.000 0.960 419 R CB -0.455 29.805 30.300 -0.067 0.000 0.856 419 R HN 0.341 nan 8.270 nan 0.000 0.436 420 A N 1.780 124.347 122.820 -0.422 0.000 1.908 420 A HA -0.190 4.104 4.320 -0.043 0.000 0.218 420 A C 1.707 179.230 177.584 -0.101 0.000 1.181 420 A CA 1.664 53.506 52.037 -0.324 0.000 0.627 420 A CB -0.418 18.329 19.000 -0.422 0.000 0.818 420 A HN 0.251 nan 8.150 nan 0.000 0.445 421 N N 0.106 118.742 118.700 -0.106 0.000 2.457 421 N HA -0.059 4.655 4.740 -0.043 0.000 0.180 421 N C 0.336 175.838 175.510 -0.013 0.000 1.050 421 N CA 0.334 53.353 53.050 -0.052 0.000 0.906 421 N CB -0.468 37.979 38.487 -0.066 0.000 0.968 421 N HN 0.350 nan 8.380 nan 0.000 0.445 422 N N 1.167 119.864 118.700 -0.006 0.000 3.027 422 N HA -0.001 4.714 4.740 -0.043 0.000 0.309 422 N C -1.230 174.305 175.510 0.041 0.000 1.222 422 N CA 0.203 53.263 53.050 0.016 0.000 1.187 422 N CB -0.360 38.141 38.487 0.023 0.000 1.458 422 N HN -0.057 nan 8.380 nan 0.000 0.535 423 S N -0.617 115.104 115.700 0.035 0.000 2.533 423 S HA 0.261 4.705 4.470 -0.043 0.000 0.271 423 S C 0.901 175.500 174.600 -0.002 0.000 1.143 423 S CA -0.575 57.654 58.200 0.048 0.000 0.891 423 S CB 0.537 63.810 63.200 0.122 0.000 1.105 423 S HN 0.379 nan 8.310 nan 0.000 0.468 424 T N 1.059 115.556 114.554 -0.093 0.000 3.118 424 T HA 0.230 4.554 4.350 -0.043 0.000 0.260 424 T C 0.498 175.078 174.700 -0.201 0.000 1.139 424 T CA 0.548 62.543 62.100 -0.175 0.000 1.085 424 T CB -0.535 68.172 68.868 -0.268 0.000 0.934 424 T HN 0.562 nan 8.240 nan 0.000 0.518 425 Y N 0.503 120.826 120.300 0.038 0.000 2.374 425 Y HA 0.574 5.099 4.550 -0.041 0.000 0.322 425 Y C 1.314 177.235 175.900 0.035 0.000 1.275 425 Y CA -0.847 57.278 58.100 0.042 0.000 1.307 425 Y CB 1.583 40.074 38.460 0.052 0.000 1.282 425 Y HN 0.109 nan 8.280 nan 0.000 0.509 426 G N 1.001 109.936 108.800 0.224 0.000 5.569 426 G HA2 0.096 4.030 3.960 -0.043 0.000 0.192 426 G HA3 0.096 4.030 3.960 -0.043 0.000 0.192 426 G C -0.219 174.671 174.900 -0.016 0.000 0.708 426 G CA -0.248 44.905 45.100 0.088 0.000 0.628 426 G HN 0.527 nan 8.290 nan 0.000 0.345 427 L N 0.556 121.771 121.223 -0.012 0.000 2.102 427 L HA 0.769 5.084 4.340 -0.043 0.000 0.202 427 L C 1.094 177.824 176.870 -0.233 0.000 1.076 427 L CA 2.113 56.882 54.840 -0.118 0.000 0.761 427 L CB -0.021 42.025 42.059 -0.021 0.000 0.921 427 L HN 0.458 nan 8.230 nan 0.000 0.444 428 A N -1.962 120.779 122.820 -0.131 0.000 2.588 428 A HA 0.904 5.198 4.320 -0.043 0.000 0.290 428 A C -1.442 176.082 177.584 -0.100 0.000 1.136 428 A CA -0.099 51.804 52.037 -0.224 0.000 0.681 428 A CB 0.922 19.838 19.000 -0.141 0.000 1.282 428 A HN 0.521 nan 8.150 nan 0.000 0.421 429 A N -1.199 121.537 122.820 -0.140 0.000 2.601 429 A HA 1.000 5.294 4.320 -0.043 0.000 0.291 429 A C -0.703 176.948 177.584 0.112 0.000 1.075 429 A CA 0.097 52.154 52.037 0.033 0.000 0.671 429 A CB 0.667 19.625 19.000 -0.071 0.000 1.277 429 A HN 2.681 nan 8.150 nan 0.000 0.417 430 A N -0.239 122.756 122.820 0.293 0.000 2.572 430 A HA 0.795 5.090 4.320 -0.043 0.000 0.295 430 A C -1.501 176.283 177.584 0.333 0.000 1.072 430 A CA -0.474 51.794 52.037 0.384 0.000 0.691 430 A CB 1.529 20.991 19.000 0.769 0.000 1.291 430 A HN 1.777 nan 8.150 nan 0.000 0.404 431 V N 0.955 121.026 119.914 0.263 0.000 2.638 431 V HA 0.584 4.678 4.120 -0.043 0.000 0.306 431 V C -1.524 174.707 176.094 0.228 0.000 1.052 431 V CA -0.310 62.140 62.300 0.251 0.000 0.885 431 V CB 1.559 33.456 31.823 0.123 0.000 0.999 431 V HN 0.711 nan 8.190 nan 0.000 0.424 432 F N 2.657 122.718 119.950 0.186 0.000 2.402 432 F HA 0.769 5.278 4.527 -0.031 0.000 0.355 432 F C 0.364 176.272 175.800 0.180 0.000 1.123 432 F CA -0.173 57.950 58.000 0.205 0.000 1.021 432 F CB 1.999 41.130 39.000 0.218 0.000 1.160 432 F HN 0.536 nan 8.300 nan 0.000 0.451 433 T N 2.046 116.742 114.554 0.237 0.000 2.786 433 T HA 0.307 4.632 4.350 -0.043 0.000 0.316 433 T C 0.020 174.797 174.700 0.128 0.000 1.503 433 T CA -0.663 61.546 62.100 0.183 0.000 1.019 433 T CB 1.530 70.488 68.868 0.150 0.000 1.415 433 T HN 0.645 nan 8.240 nan 0.000 0.496 434 K N 0.571 121.036 120.400 0.109 0.000 2.355 434 K HA 0.200 4.494 4.320 -0.043 0.000 0.198 434 K C -0.321 176.312 176.600 0.055 0.000 1.039 434 K CA -0.127 56.205 56.287 0.075 0.000 1.075 434 K CB 0.364 32.907 32.500 0.072 0.000 0.870 434 K HN 0.506 nan 8.250 nan 0.000 0.540 435 D N 1.035 121.472 120.400 0.062 0.000 2.277 435 D HA 0.018 4.632 4.640 -0.043 0.000 0.249 435 D C 0.897 177.223 176.300 0.044 0.000 1.134 435 D CA -0.293 53.735 54.000 0.048 0.000 0.863 435 D CB 1.102 41.932 40.800 0.050 0.000 1.143 435 D HN -0.166 nan 8.370 nan 0.000 0.458 436 L N 4.061 125.304 121.223 0.033 0.000 2.012 436 L HA -0.124 4.190 4.340 -0.043 0.000 0.210 436 L C 1.238 178.132 176.870 0.040 0.000 1.073 436 L CA 1.981 56.839 54.840 0.030 0.000 0.748 436 L CB -0.495 41.577 42.059 0.022 0.000 0.891 436 L HN 0.509 nan 8.230 nan 0.000 0.431 437 D N -0.479 119.944 120.400 0.038 0.000 2.144 437 D HA -0.145 4.469 4.640 -0.043 0.000 0.200 437 D C 2.188 178.535 176.300 0.077 0.000 0.978 437 D CA 1.138 55.166 54.000 0.047 0.000 0.833 437 D CB -0.020 40.792 40.800 0.021 0.000 0.961 437 D HN 0.404 nan 8.370 nan 0.000 0.470 438 K N 0.613 121.053 120.400 0.066 0.000 2.057 438 K HA -0.060 4.235 4.320 -0.043 0.000 0.207 438 K C 2.129 178.811 176.600 0.137 0.000 1.049 438 K CA 1.178 57.527 56.287 0.102 0.000 0.931 438 K CB -0.091 32.461 32.500 0.086 0.000 0.714 438 K HN 0.022 nan 8.250 nan 0.000 0.440 439 A N 2.110 124.984 122.820 0.090 0.000 1.877 439 A HA -0.204 4.090 4.320 -0.043 0.000 0.216 439 A C 1.875 179.492 177.584 0.054 0.000 1.186 439 A CA 1.713 53.789 52.037 0.064 0.000 0.620 439 A CB -0.489 18.534 19.000 0.039 0.000 0.822 439 A HN 0.229 nan 8.150 nan 0.000 0.443 440 N N -1.460 117.278 118.700 0.063 0.000 2.106 440 N HA -0.157 4.557 4.740 -0.043 0.000 0.188 440 N C 1.637 177.184 175.510 0.062 0.000 1.029 440 N CA 1.672 54.751 53.050 0.048 0.000 0.848 440 N CB -0.689 37.827 38.487 0.048 0.000 1.007 440 N HN 0.653 nan 8.380 nan 0.000 0.423 441 Y N 1.704 121.996 120.300 -0.014 0.000 2.114 441 Y HA -0.162 4.362 4.550 -0.044 0.000 0.282 441 Y C 2.195 178.076 175.900 -0.031 0.000 1.165 441 Y CA 1.588 59.677 58.100 -0.018 0.000 1.148 441 Y CB -0.479 37.975 38.460 -0.010 0.000 0.972 441 Y HN -0.019 nan 8.280 nan 0.000 0.504 442 L N -0.336 120.883 121.223 -0.005 0.000 2.109 442 L HA -0.161 4.153 4.340 -0.043 0.000 0.207 442 L C 2.778 179.562 176.870 -0.142 0.000 1.086 442 L CA 1.318 56.090 54.840 -0.112 0.000 0.760 442 L CB -0.746 41.328 42.059 0.025 0.000 0.910 442 L HN 0.380 nan 8.230 nan 0.000 0.437 443 S N -0.793 114.853 115.700 -0.090 0.000 2.399 443 S HA -0.301 4.144 4.470 -0.043 0.000 0.231 443 S C 1.918 176.433 174.600 -0.142 0.000 1.022 443 S CA 1.403 59.536 58.200 -0.112 0.000 0.983 443 S CB -0.386 62.766 63.200 -0.080 0.000 0.803 443 S HN 0.509 nan 8.310 nan 0.000 0.480 444 Q N 1.009 120.723 119.800 -0.142 0.000 2.123 444 Q HA 0.104 4.418 4.340 -0.043 0.000 0.199 444 Q C 2.200 178.088 176.000 -0.187 0.000 0.966 444 Q CA 1.124 56.840 55.803 -0.144 0.000 0.845 444 Q CB -0.425 28.241 28.738 -0.120 0.000 0.907 444 Q HN 0.722 nan 8.270 nan 0.000 0.439 445 A N 0.424 123.074 122.820 -0.283 0.000 2.021 445 A HA 0.136 4.430 4.320 -0.043 0.000 0.216 445 A C 0.881 178.332 177.584 -0.221 0.000 1.163 445 A CA -0.023 51.830 52.037 -0.306 0.000 0.676 445 A CB -0.193 18.487 19.000 -0.534 0.000 0.818 445 A HN 0.342 nan 8.150 nan 0.000 0.453 446 L N 0.942 122.035 121.223 -0.216 0.000 2.455 446 L HA 0.047 4.362 4.340 -0.043 0.000 0.272 446 L C 0.148 176.898 176.870 -0.200 0.000 1.174 446 L CA -0.049 54.675 54.840 -0.194 0.000 0.869 446 L CB 0.519 42.463 42.059 -0.191 0.000 1.130 446 L HN 0.388 nan 8.230 nan 0.000 0.474 447 Q N 3.673 123.379 119.800 -0.157 0.000 3.006 447 Q HA 0.508 4.822 4.340 -0.043 0.000 0.260 447 Q C -0.443 175.372 176.000 -0.310 0.000 1.356 447 Q CA -0.276 55.459 55.803 -0.112 0.000 1.070 447 Q CB 0.844 29.608 28.738 0.043 0.000 1.507 447 Q HN 0.682 nan 8.270 nan 0.000 0.568 448 A N -0.387 122.008 122.820 -0.707 0.000 2.498 448 A HA 0.704 4.998 4.320 -0.043 0.000 0.298 448 A C 0.873 177.738 177.584 -1.200 0.000 1.075 448 A CA -0.457 51.126 52.037 -0.756 0.000 0.714 448 A CB 1.246 19.992 19.000 -0.422 0.000 1.299 448 A HN 0.528 nan 8.150 nan 0.000 0.407 449 G N -0.074 108.200 108.800 -0.878 0.000 2.422 449 G HA2 0.281 4.215 3.960 -0.043 0.000 0.218 449 G HA3 0.281 4.215 3.960 -0.043 0.000 0.218 449 G C 0.499 175.069 174.900 -0.549 0.000 1.140 449 G CA 1.603 46.333 45.100 -0.616 0.000 0.775 449 G HN 0.790 nan 8.290 nan 0.000 0.545 450 T N -0.074 114.112 114.554 -0.613 0.000 2.881 450 T HA 0.516 4.840 4.350 -0.043 0.000 0.290 450 T C -1.033 173.213 174.700 -0.756 0.000 1.000 450 T CA -0.397 61.278 62.100 -0.709 0.000 0.978 450 T CB 2.658 70.979 68.868 -0.911 0.000 0.997 450 T HN -0.092 nan 8.240 nan 0.000 0.443 451 V N 3.856 123.392 119.914 -0.630 0.000 2.378 451 V HA 0.445 4.539 4.120 -0.043 0.000 0.288 451 V C -0.635 175.208 176.094 -0.418 0.000 1.016 451 V CA -1.032 60.995 62.300 -0.454 0.000 0.840 451 V CB 1.222 32.880 31.823 -0.275 0.000 0.994 451 V HN 0.762 nan 8.190 nan 0.000 0.431 452 W N 3.458 124.647 121.300 -0.184 0.000 2.438 452 W HA 0.635 5.271 4.660 -0.040 0.000 0.324 452 W C -0.577 175.866 176.519 -0.127 0.000 1.119 452 W CA -0.708 56.535 57.345 -0.170 0.000 1.221 452 W CB 1.895 31.220 29.460 -0.225 0.000 1.253 452 W HN 0.266 nan 8.180 nan 0.000 0.555 453 V N 4.658 124.624 119.914 0.087 0.000 2.378 453 V HA 0.127 4.221 4.120 -0.043 0.000 0.288 453 V C 0.260 176.245 176.094 -0.182 0.000 1.016 453 V CA -0.895 61.373 62.300 -0.053 0.000 0.840 453 V CB 1.077 32.884 31.823 -0.028 0.000 0.994 453 V HN 0.675 nan 8.190 nan 0.000 0.431 454 N N 1.923 120.278 118.700 -0.576 0.000 2.714 454 N HA -0.182 4.532 4.740 -0.043 0.000 0.250 454 N C -0.194 175.171 175.510 -0.243 0.000 1.117 454 N CA 1.367 53.974 53.050 -0.737 0.000 0.719 454 N CB -1.095 37.312 38.487 -0.134 0.000 1.081 454 N HN 1.034 nan 8.380 nan 0.000 0.557 455 C N -4.155 114.987 119.300 -0.262 0.000 3.314 455 C HA 0.834 5.268 4.460 -0.043 0.000 0.344 455 C C -0.872 174.219 174.990 0.169 0.000 1.461 455 C CA -1.296 57.805 59.018 0.138 0.000 1.249 455 C CB 1.907 29.721 27.740 0.123 0.000 1.632 455 C HN 0.258 nan 8.230 nan 0.000 0.452 456 Y N -0.404 119.766 120.300 -0.217 0.000 2.624 456 Y HA 0.452 4.983 4.550 -0.031 0.000 0.334 456 Y C -0.322 174.983 175.900 -0.992 0.000 1.155 456 Y CA 0.344 58.064 58.100 -0.633 0.000 1.046 456 Y CB 1.336 39.733 38.460 -0.106 0.000 1.316 456 Y HN 1.002 nan 8.280 nan 0.000 0.457 457 D N 1.339 120.614 120.400 -1.874 0.000 2.811 457 D HA -0.144 4.471 4.640 -0.043 0.000 0.231 457 D C -0.838 175.088 176.300 -0.624 0.000 1.157 457 D CA 1.031 54.450 54.000 -0.969 0.000 0.716 457 D CB -1.083 39.594 40.800 -0.204 0.000 1.077 457 D HN 0.162 nan 8.370 nan 0.000 0.428 458 V N 1.226 120.549 119.914 -0.985 0.000 2.356 458 V HA 0.236 4.330 4.120 -0.043 0.000 0.258 458 V C 0.515 176.527 176.094 -0.137 0.000 1.065 458 V CA -0.083 62.039 62.300 -0.297 0.000 0.935 458 V CB -0.219 31.507 31.823 -0.161 0.000 1.061 458 V HN -0.021 nan 8.190 nan 0.000 0.484 459 F N 2.643 122.630 119.950 0.062 0.000 2.443 459 F HA 0.785 5.284 4.527 -0.046 0.000 0.335 459 F C 0.795 176.598 175.800 0.004 0.000 1.104 459 F CA -0.461 57.571 58.000 0.053 0.000 1.013 459 F CB 2.094 41.102 39.000 0.012 0.000 1.136 459 F HN 0.498 nan 8.300 nan 0.000 0.470 460 G N 0.469 109.338 108.800 0.114 0.000 2.591 460 G HA2 0.516 4.450 3.960 -0.043 0.000 0.306 460 G HA3 0.516 4.450 3.960 -0.043 0.000 0.306 460 G C 0.246 175.064 174.900 -0.137 0.000 1.334 460 G CA -0.411 44.686 45.100 -0.005 0.000 0.981 460 G HN 0.874 nan 8.290 nan 0.000 0.491 461 A N 1.168 123.847 122.820 -0.236 0.000 2.032 461 A HA -0.120 4.175 4.320 -0.043 0.000 0.221 461 A C 2.130 179.130 177.584 -0.974 0.000 1.165 461 A CA 2.027 53.757 52.037 -0.512 0.000 0.645 461 A CB -0.152 18.565 19.000 -0.471 0.000 0.807 461 A HN 0.583 nan 8.150 nan 0.000 0.453 462 Q N -0.166 119.197 119.800 -0.729 0.000 2.331 462 Q HA 0.158 4.473 4.340 -0.043 0.000 0.203 462 Q C 0.351 176.262 176.000 -0.150 0.000 0.944 462 Q CA 0.736 56.215 55.803 -0.541 0.000 0.892 462 Q CB 0.122 28.746 28.738 -0.190 0.000 0.983 462 Q HN 0.459 nan 8.270 nan 0.000 0.482 463 S N 2.336 117.963 115.700 -0.121 0.000 2.437 463 S HA 0.397 4.842 4.470 -0.043 0.000 0.305 463 S C -2.474 172.113 174.600 -0.022 0.000 1.109 463 S CA -1.401 56.785 58.200 -0.024 0.000 1.099 463 S CB 1.218 64.401 63.200 -0.027 0.000 1.004 463 S HN 0.052 nan 8.310 nan 0.000 0.475 464 P HA 0.268 nan 4.420 nan 0.000 0.269 464 P C -0.957 176.347 177.300 0.006 0.000 1.215 464 P CA -0.233 62.855 63.100 -0.020 0.000 0.780 464 P CB 0.384 31.970 31.700 -0.190 0.000 0.898 465 F N 0.841 120.705 119.950 -0.142 0.000 2.574 465 F HA 0.662 5.162 4.527 -0.044 0.000 0.313 465 F C -0.491 175.286 175.800 -0.038 0.000 1.130 465 F CA 0.191 58.136 58.000 -0.092 0.000 0.936 465 F CB 2.067 41.069 39.000 0.004 0.000 1.219 465 F HN 0.661 nan 8.300 nan 0.000 0.445 466 G N 2.166 110.524 108.800 -0.737 0.000 2.349 466 G HA2 0.483 4.417 3.960 -0.043 0.000 0.294 466 G HA3 0.483 4.417 3.960 -0.043 0.000 0.294 466 G C -1.660 172.988 174.900 -0.419 0.000 1.380 466 G CA -0.239 44.586 45.100 -0.458 0.000 0.811 466 G HN 1.021 nan 8.290 nan 0.000 0.519 467 G N -1.218 107.474 108.800 -0.181 0.000 2.400 467 G HA2 0.586 4.520 3.960 -0.043 0.000 0.333 467 G HA3 0.586 4.520 3.960 -0.043 0.000 0.333 467 G C -1.149 173.824 174.900 0.122 0.000 1.143 467 G CA -0.450 44.613 45.100 -0.062 0.000 0.914 467 G HN 0.409 nan 8.290 nan 0.000 0.480 468 Y N 1.027 121.261 120.300 -0.110 0.000 2.326 468 Y HA 0.350 4.875 4.550 -0.042 0.000 0.324 468 Y C 1.537 177.417 175.900 -0.033 0.000 1.291 468 Y CA -0.675 57.379 58.100 -0.077 0.000 1.348 468 Y CB 1.093 39.503 38.460 -0.084 0.000 1.294 468 Y HN 0.849 nan 8.280 nan 0.000 0.525 469 K N -0.345 120.096 120.400 0.068 0.000 1.791 469 K HA -0.350 3.944 4.320 -0.043 0.000 0.140 469 K C 0.707 177.326 176.600 0.030 0.000 1.312 469 K CA 1.663 57.969 56.287 0.031 0.000 0.382 469 K CB -1.030 31.501 32.500 0.052 0.000 0.635 469 K HN 0.586 nan 8.250 nan 0.000 0.838 470 M N 1.248 120.865 119.600 0.028 0.000 2.568 470 M HA 0.084 4.538 4.480 -0.043 0.000 0.226 470 M C 0.834 177.231 176.300 0.160 0.000 1.148 470 M CA 0.952 56.272 55.300 0.032 0.000 1.007 470 M CB 0.344 32.889 32.600 -0.090 0.000 1.651 470 M HN 0.377 nan 8.290 nan 0.000 0.488 471 S N 0.149 115.966 115.700 0.196 0.000 2.593 471 S HA 0.507 4.952 4.470 -0.043 0.000 0.217 471 S C 0.721 175.391 174.600 0.117 0.000 0.966 471 S CA 0.419 58.747 58.200 0.214 0.000 0.914 471 S CB -0.334 62.969 63.200 0.171 0.000 0.776 471 S HN 0.713 nan 8.310 nan 0.000 0.523 472 G N 0.899 109.754 108.800 0.092 0.000 2.371 472 G HA2 0.162 4.096 3.960 -0.043 0.000 0.663 472 G HA3 0.162 4.096 3.960 -0.043 0.000 0.663 472 G C -0.871 174.046 174.900 0.028 0.000 1.311 472 G CA -0.502 44.639 45.100 0.068 0.000 0.985 472 G HN 0.670 nan 8.290 nan 0.000 0.566 473 S N -0.912 114.799 115.700 0.019 0.000 2.570 473 S HA 1.043 5.487 4.470 -0.043 0.000 0.286 473 S C 0.530 175.124 174.600 -0.011 0.000 1.099 473 S CA 0.494 58.687 58.200 -0.011 0.000 0.913 473 S CB 1.700 64.889 63.200 -0.018 0.000 1.085 473 S HN 3.025 nan 8.310 nan 0.000 0.480 474 G N 1.520 110.303 108.800 -0.028 0.000 2.795 474 G HA2 0.076 4.010 3.960 -0.043 0.000 0.664 474 G HA3 0.076 4.010 3.960 -0.043 0.000 0.664 474 G C -1.341 173.551 174.900 -0.014 0.000 1.381 474 G CA -0.972 44.117 45.100 -0.020 0.000 0.853 474 G HN 0.819 nan 8.290 nan 0.000 0.545 475 R N 0.287 120.792 120.500 0.009 0.000 2.744 475 R HA 0.617 4.931 4.340 -0.043 0.000 0.279 475 R C -0.051 176.291 176.300 0.070 0.000 0.977 475 R CA -0.711 55.397 56.100 0.014 0.000 0.906 475 R CB 1.827 32.116 30.300 -0.019 0.000 1.197 475 R HN 0.778 nan 8.270 nan 0.000 0.463 476 E N 1.428 121.672 120.200 0.073 0.000 2.264 476 E HA 0.601 4.925 4.350 -0.043 0.000 0.260 476 E C -0.276 176.313 176.600 -0.018 0.000 0.961 476 E CA -0.963 55.466 56.400 0.048 0.000 0.834 476 E CB 1.561 31.284 29.700 0.037 0.000 1.230 476 E HN 0.300 nan 8.360 nan 0.000 0.412 477 L N -0.199 121.014 121.223 -0.017 0.000 0.585 477 L HA -0.276 4.039 4.340 -0.043 0.000 0.356 477 L C 0.605 177.590 176.870 0.192 0.000 0.973 477 L CA 0.864 55.717 54.840 0.022 0.000 1.223 477 L CB -1.279 40.624 42.059 -0.261 0.000 0.012 477 L HN 1.011 nan 8.230 nan 0.000 0.091 478 G N 0.305 109.189 108.800 0.139 0.000 2.804 478 G HA2 -0.281 3.653 3.960 -0.043 0.000 0.230 478 G HA3 -0.281 3.653 3.960 -0.043 0.000 0.230 478 G C 0.419 175.546 174.900 0.379 0.000 1.386 478 G CA 0.854 46.143 45.100 0.315 0.000 0.875 478 G HN 1.202 nan 8.290 nan 0.000 0.557 479 E N -0.912 119.435 120.200 0.246 0.000 2.153 479 E HA -0.141 4.183 4.350 -0.043 0.000 0.194 479 E C 2.068 178.469 176.600 -0.332 0.000 0.988 479 E CA 1.859 58.051 56.400 -0.347 0.000 0.811 479 E CB -0.174 29.343 29.700 -0.305 0.000 0.746 479 E HN 0.655 nan 8.360 nan 0.000 0.466 480 Y N 0.022 120.301 120.300 -0.035 0.000 2.256 480 Y HA -0.079 4.446 4.550 -0.042 0.000 0.288 480 Y C 2.500 178.385 175.900 -0.026 0.000 1.155 480 Y CA 1.090 59.177 58.100 -0.022 0.000 1.203 480 Y CB -0.715 37.751 38.460 0.011 0.000 0.980 480 Y HN 0.173 nan 8.280 nan 0.000 0.530 481 G N -0.091 108.817 108.800 0.180 0.000 2.501 481 G HA2 -0.184 3.750 3.960 -0.043 0.000 0.220 481 G HA3 -0.184 3.750 3.960 -0.043 0.000 0.220 481 G C 1.475 176.412 174.900 0.061 0.000 1.114 481 G CA 0.891 46.083 45.100 0.153 0.000 0.757 481 G HN 0.407 nan 8.290 nan 0.000 0.559 482 L N -0.729 120.413 121.223 -0.136 0.000 2.270 482 L HA 0.053 4.367 4.340 -0.043 0.000 0.210 482 L C 2.937 179.720 176.870 -0.145 0.000 1.104 482 L CA 0.384 55.041 54.840 -0.306 0.000 0.804 482 L CB -0.359 41.095 42.059 -1.009 0.000 0.937 482 L HN 0.192 nan 8.230 nan 0.000 0.450 483 Q N 0.499 120.250 119.800 -0.082 0.000 2.152 483 Q HA -0.219 4.095 4.340 -0.043 0.000 0.206 483 Q C 2.362 178.349 176.000 -0.022 0.000 0.985 483 Q CA 1.797 57.610 55.803 0.016 0.000 0.863 483 Q CB -0.277 28.483 28.738 0.036 0.000 0.904 483 Q HN 0.580 nan 8.270 nan 0.000 0.422 484 A N -0.536 122.238 122.820 -0.077 0.000 2.119 484 A HA -0.098 4.196 4.320 -0.043 0.000 0.217 484 A C 0.875 178.229 177.584 -0.384 0.000 1.153 484 A CA 0.750 52.637 52.037 -0.249 0.000 0.692 484 A CB -0.192 18.590 19.000 -0.363 0.000 0.799 484 A HN 0.405 nan 8.150 nan 0.000 0.458 485 Y N -0.526 119.752 120.300 -0.036 0.000 2.555 485 Y HA 0.228 4.752 4.550 -0.044 0.000 0.259 485 Y C 0.317 176.227 175.900 0.018 0.000 1.179 485 Y CA 0.044 58.132 58.100 -0.020 0.000 1.230 485 Y CB 0.585 39.020 38.460 -0.042 0.000 1.146 485 Y HN 0.054 nan 8.280 nan 0.000 0.526 486 T N 0.632 115.250 114.554 0.107 0.000 2.841 486 T HA 0.371 4.695 4.350 -0.043 0.000 0.283 486 T C -0.659 174.046 174.700 0.009 0.000 1.000 486 T CA -0.886 61.275 62.100 0.102 0.000 0.977 486 T CB 1.809 70.780 68.868 0.171 0.000 0.979 486 T HN -0.073 nan 8.240 nan 0.000 0.446 487 K N 1.822 122.238 120.400 0.026 0.000 2.159 487 K HA 0.662 4.956 4.320 -0.043 0.000 0.266 487 K C -0.935 175.649 176.600 -0.027 0.000 0.975 487 K CA -0.652 55.634 56.287 -0.003 0.000 0.865 487 K CB 1.421 33.946 32.500 0.041 0.000 1.087 487 K HN 0.288 nan 8.250 nan 0.000 0.446 488 V N 4.066 123.946 119.914 -0.056 0.000 2.407 488 V HA 0.267 4.361 4.120 -0.043 0.000 0.278 488 V C -0.211 175.885 176.094 0.004 0.000 1.037 488 V CA -0.558 61.725 62.300 -0.028 0.000 0.900 488 V CB 1.217 33.001 31.823 -0.065 0.000 0.983 488 V HN 0.644 nan 8.190 nan 0.000 0.459 489 K N 3.110 123.528 120.400 0.030 0.000 2.292 489 K HA 0.541 4.835 4.320 -0.043 0.000 0.257 489 K C -0.681 175.881 176.600 -0.063 0.000 0.940 489 K CA -0.382 55.897 56.287 -0.013 0.000 0.811 489 K CB 1.617 34.117 32.500 -0.000 0.000 1.120 489 K HN 0.684 nan 8.250 nan 0.000 0.428 490 T N 3.048 117.533 114.554 -0.115 0.000 2.767 490 T HA 0.295 4.620 4.350 -0.043 0.000 0.288 490 T C -0.679 173.835 174.700 -0.310 0.000 0.963 490 T CA -0.550 61.429 62.100 -0.203 0.000 1.019 490 T CB 1.151 69.922 68.868 -0.162 0.000 0.923 490 T HN 0.289 nan 8.240 nan 0.000 0.468 491 V N 4.049 123.616 119.914 -0.578 0.000 2.384 491 V HA 0.513 4.607 4.120 -0.043 0.000 0.287 491 V C 0.126 175.825 176.094 -0.657 0.000 1.020 491 V CA -0.700 61.204 62.300 -0.660 0.000 0.850 491 V CB 1.785 33.042 31.823 -0.942 0.000 0.987 491 V HN 0.950 nan 8.190 nan 0.000 0.436 492 T N 4.437 118.776 114.554 -0.359 0.000 2.847 492 T HA 0.566 4.890 4.350 -0.043 0.000 0.291 492 T C -0.498 174.165 174.700 -0.062 0.000 0.998 492 T CA -0.377 61.579 62.100 -0.240 0.000 0.967 492 T CB 1.517 70.235 68.868 -0.250 0.000 0.954 492 T HN 0.343 nan 8.240 nan 0.000 0.441 493 V N 3.806 123.764 119.914 0.074 0.000 2.448 493 V HA 0.442 4.536 4.120 -0.043 0.000 0.295 493 V C 0.394 176.687 176.094 0.333 0.000 1.025 493 V CA -1.186 61.231 62.300 0.195 0.000 0.859 493 V CB 1.697 33.663 31.823 0.238 0.000 0.988 493 V HN 0.764 nan 8.190 nan 0.000 0.431 494 K N 3.983 124.559 120.400 0.294 0.000 2.451 494 K HA 0.382 4.676 4.320 -0.043 0.000 0.280 494 K C -0.447 176.182 176.600 0.049 0.000 1.020 494 K CA -0.128 56.243 56.287 0.139 0.000 1.008 494 K CB 0.747 33.306 32.500 0.098 0.000 0.917 494 K HN 0.685 nan 8.250 nan 0.000 0.478 495 V N 2.066 121.945 119.914 -0.057 0.000 3.001 495 V HA 0.407 4.501 4.120 -0.043 0.000 0.314 495 V C -2.156 173.888 176.094 -0.083 0.000 1.099 495 V CA -1.962 60.324 62.300 -0.024 0.000 0.989 495 V CB 1.378 33.216 31.823 0.025 0.000 1.040 495 V HN 0.672 nan 8.190 nan 0.000 0.434 496 P HA -0.074 nan 4.420 nan 0.000 0.214 496 P C 0.124 177.382 177.300 -0.070 0.000 1.163 496 P CA 1.328 64.394 63.100 -0.056 0.000 0.883 496 P CB 0.165 31.843 31.700 -0.037 0.000 0.788 497 Q N -0.935 118.829 119.800 -0.060 0.000 2.526 497 Q HA 0.125 4.440 4.340 -0.043 0.000 0.238 497 Q C -0.958 175.015 176.000 -0.045 0.000 0.866 497 Q CA -0.653 55.115 55.803 -0.057 0.000 0.801 497 Q CB 0.917 29.629 28.738 -0.043 0.000 1.380 497 Q HN -0.188 nan 8.270 nan 0.000 0.446 498 K N 3.670 124.043 120.400 -0.046 0.000 2.436 498 K HA 0.152 4.446 4.320 -0.043 0.000 0.282 498 K C -1.039 175.555 176.600 -0.010 0.000 1.044 498 K CA 0.593 56.871 56.287 -0.015 0.000 1.028 498 K CB 0.316 32.818 32.500 0.002 0.000 0.919 498 K HN 0.650 nan 8.250 nan 0.000 0.474 499 N N 1.341 120.036 118.700 -0.009 0.000 2.312 499 N HA 0.144 4.858 4.740 -0.043 0.000 0.296 499 N C -0.467 175.042 175.510 -0.002 0.000 1.193 499 N CA -0.516 52.529 53.050 -0.008 0.000 0.773 499 N CB 1.697 40.174 38.487 -0.017 0.000 1.435 499 N HN 0.649 nan 8.380 nan 0.000 0.484 500 S N 0.000 115.701 115.700 0.001 0.000 2.498 500 S HA 0.000 4.444 4.470 -0.043 0.000 0.327 500 S CA 0.000 58.203 58.200 0.004 0.000 1.107 500 S CB 0.000 63.204 63.200 0.006 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517