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 1c0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGEDVQALVI DNGSGMCKAG FAGDDAPRAV FPSIVGRPRH TGXXXXXXXK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIVTNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPVLLTEAPL NPKANREKMT QIMFETFNTP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVMDSGDGVS HTVPIYEGYA LPHAILRLDL AGRDLTDYMM KILTERGYSF DATA SEQUENCE TTTAEREIVR DIKEKLAYVA LDFEAEMKAY ASSSALEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPEA LFQPSFLGME SAGIHETTYN SIMKCDVDIR KDLYGNVVLS DATA SEQUENCE GGTTMFPGIA DRMNKELTAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWISKH EYDESGPSIV HRKCF 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 175.992 176.300 -0.514 0.000 2.045 1 D CA 0.000 53.402 54.000 -0.997 0.000 0.868 1 D CB 0.000 39.707 40.800 -1.821 0.000 0.688 2 G N 1.817 110.487 108.800 -0.217 0.000 1.843 2 G HA2 0.310 4.270 3.960 -0.000 0.000 0.278 2 G HA3 0.310 4.270 3.960 -0.000 0.000 0.278 2 G C -0.165 174.743 174.900 0.014 0.000 1.708 2 G CA -0.201 44.890 45.100 -0.015 0.000 0.918 2 G HN 0.513 nan 8.290 nan 0.000 0.661 3 E N 1.855 122.081 120.200 0.044 0.000 3.715 3 E HA 0.003 4.353 4.350 -0.000 0.000 0.434 3 E C 0.700 177.322 176.600 0.036 0.000 1.523 3 E CA 0.068 56.490 56.400 0.037 0.000 2.473 3 E CB 0.512 30.238 29.700 0.043 0.000 1.041 3 E HN 0.363 nan 8.360 nan 0.000 0.620 4 D N -0.064 120.355 120.400 0.031 0.000 2.435 4 D HA -0.176 4.464 4.640 -0.000 0.000 0.206 4 D C 0.484 176.793 176.300 0.014 0.000 1.055 4 D CA 1.265 55.277 54.000 0.019 0.000 0.908 4 D CB -0.542 40.271 40.800 0.022 0.000 1.151 4 D HN 0.122 nan 8.370 nan 0.000 0.479 5 V N 0.096 120.022 119.914 0.019 0.000 2.472 5 V HA 0.221 4.341 4.120 -0.000 0.000 0.290 5 V C -0.699 175.434 176.094 0.065 0.000 1.037 5 V CA -0.577 61.722 62.300 -0.002 0.000 0.908 5 V CB 1.620 33.408 31.823 -0.058 0.000 0.985 5 V HN 0.125 nan 8.190 nan 0.000 0.454 6 Q N 5.461 125.339 119.800 0.130 0.000 2.377 6 Q HA 0.621 4.961 4.340 -0.000 0.000 0.249 6 Q C -0.146 176.028 176.000 0.290 0.000 1.005 6 Q CA 0.123 56.071 55.803 0.243 0.000 0.912 6 Q CB 0.996 29.927 28.738 0.322 0.000 1.223 6 Q HN 0.997 nan 8.270 nan 0.000 0.459 7 A N 4.679 127.619 122.820 0.201 0.000 2.351 7 A HA 0.572 4.892 4.320 -0.000 0.000 0.257 7 A C -0.710 176.955 177.584 0.136 0.000 1.087 7 A CA -0.409 51.727 52.037 0.165 0.000 0.798 7 A CB 0.404 19.590 19.000 0.310 0.000 1.033 7 A HN 0.810 nan 8.150 nan 0.000 0.488 8 L N 1.296 122.555 121.223 0.059 0.000 2.334 8 L HA 0.644 4.983 4.340 -0.000 0.000 0.272 8 L C -0.811 176.072 176.870 0.021 0.000 1.020 8 L CA -0.937 53.878 54.840 -0.043 0.000 0.812 8 L CB 1.810 43.797 42.059 -0.120 0.000 1.264 8 L HN 0.391 nan 8.230 nan 0.000 0.439 9 V N 3.342 123.258 119.914 0.003 0.000 2.531 9 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 9 V C -0.368 175.816 176.094 0.150 0.000 1.034 9 V CA -0.293 61.980 62.300 -0.045 0.000 0.865 9 V CB 2.160 33.689 31.823 -0.489 0.000 0.995 9 V HN 0.499 nan 8.190 nan 0.000 0.424 10 I N 3.590 124.218 120.570 0.095 0.000 2.447 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 10 I C -1.215 175.008 176.117 0.177 0.000 1.023 10 I CA -0.369 61.026 61.300 0.157 0.000 1.083 10 I CB 2.197 40.242 38.000 0.075 0.000 1.245 10 I HN 0.549 nan 8.210 nan 0.000 0.434 11 D N 5.717 126.255 120.400 0.230 0.000 2.460 11 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 11 D C -0.773 175.596 176.300 0.114 0.000 1.079 11 D CA -0.369 53.740 54.000 0.182 0.000 0.864 11 D CB 0.683 41.629 40.800 0.244 0.000 1.048 11 D HN 0.393 nan 8.370 nan 0.000 0.523 12 N N 2.132 120.902 118.700 0.116 0.000 2.419 12 N HA 0.597 5.337 4.740 -0.000 0.000 0.264 12 N C 0.039 175.556 175.510 0.013 0.000 1.031 12 N CA -0.517 52.558 53.050 0.043 0.000 0.951 12 N CB 1.799 40.334 38.487 0.080 0.000 1.101 12 N HN 0.400 nan 8.380 nan 0.000 0.488 13 G N -0.247 108.536 108.800 -0.028 0.000 2.644 13 G HA2 0.227 4.187 3.960 -0.000 0.000 0.307 13 G HA3 0.227 4.187 3.960 -0.000 0.000 0.307 13 G C 0.417 175.298 174.900 -0.031 0.000 1.250 13 G CA -0.566 44.523 45.100 -0.017 0.000 0.996 13 G HN 0.467 nan 8.290 nan 0.000 0.489 14 S N -0.421 115.261 115.700 -0.029 0.000 2.382 14 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 14 S C 2.195 176.801 174.600 0.009 0.000 1.027 14 S CA 1.601 59.775 58.200 -0.043 0.000 0.991 14 S CB -0.074 63.068 63.200 -0.098 0.000 0.823 14 S HN 0.812 nan 8.310 nan 0.000 0.469 15 G N -0.327 108.478 108.800 0.010 0.000 2.720 15 G HA2 0.320 4.280 3.960 -0.000 0.000 0.204 15 G HA3 0.320 4.280 3.960 -0.000 0.000 0.204 15 G C 0.255 175.195 174.900 0.067 0.000 1.113 15 G CA -0.010 45.144 45.100 0.091 0.000 0.805 15 G HN 0.220 nan 8.290 nan 0.000 0.536 16 M N 0.316 119.903 119.600 -0.022 0.000 2.446 16 M HA 0.369 4.849 4.480 -0.000 0.000 0.294 16 M C -1.313 174.863 176.300 -0.206 0.000 1.158 16 M CA -1.075 54.163 55.300 -0.104 0.000 0.899 16 M CB 1.389 33.960 32.600 -0.049 0.000 1.687 16 M HN -0.002 nan 8.290 nan 0.000 0.455 17 C N 3.224 122.237 119.300 -0.479 0.000 2.341 17 C HA 0.741 5.201 4.460 -0.000 0.000 0.338 17 C C -0.441 174.287 174.990 -0.437 0.000 1.257 17 C CA -0.288 58.410 59.018 -0.534 0.000 1.883 17 C CB 0.172 27.348 27.740 -0.941 0.000 2.334 17 C HN 0.824 nan 8.230 nan 0.000 0.524 18 K N 3.828 124.117 120.400 -0.185 0.000 2.413 18 K HA 0.790 5.110 4.320 -0.000 0.000 0.257 18 K C -0.511 176.035 176.600 -0.091 0.000 0.946 18 K CA 0.129 56.306 56.287 -0.183 0.000 0.823 18 K CB 1.739 34.184 32.500 -0.091 0.000 1.109 18 K HN 0.902 nan 8.250 nan 0.000 0.427 19 A N 1.395 124.105 122.820 -0.183 0.000 2.515 19 A HA 0.966 5.286 4.320 -0.000 0.000 0.296 19 A C -0.392 177.111 177.584 -0.134 0.000 1.094 19 A CA -0.173 51.864 52.037 0.000 0.000 0.718 19 A CB 1.779 20.788 19.000 0.015 0.000 1.307 19 A HN 0.715 nan 8.150 nan 0.000 0.408 20 G N -0.882 107.968 108.800 0.082 0.000 2.356 20 G HA2 0.511 4.471 3.960 -0.000 0.000 0.281 20 G HA3 0.511 4.471 3.960 -0.000 0.000 0.281 20 G C -1.807 173.041 174.900 -0.087 0.000 1.246 20 G CA -0.626 44.451 45.100 -0.039 0.000 0.889 20 G HN 0.662 nan 8.290 nan 0.000 0.486 21 F N 1.554 121.725 119.950 0.368 0.000 2.458 21 F HA 0.689 5.216 4.527 -0.000 0.000 0.336 21 F C 0.954 176.884 175.800 0.218 0.000 1.114 21 F CA -0.210 57.914 58.000 0.207 0.000 0.987 21 F CB 2.102 41.167 39.000 0.109 0.000 1.130 21 F HN 0.665 nan 8.300 nan 0.000 0.458 22 A N 2.068 125.017 122.820 0.214 0.000 2.546 22 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 22 A C 1.228 178.885 177.584 0.120 0.000 1.063 22 A CA 0.870 52.944 52.037 0.062 0.000 0.757 22 A CB -0.669 18.365 19.000 0.056 0.000 0.991 22 A HN 1.575 nan 8.150 nan 0.000 0.503 23 G N 2.024 110.865 108.800 0.067 0.000 2.232 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 23 G C -0.087 174.897 174.900 0.139 0.000 0.996 23 G CA 0.248 45.400 45.100 0.086 0.000 0.626 23 G HN 0.793 nan 8.290 nan 0.000 0.509 24 D N 1.127 121.678 120.400 0.252 0.000 2.304 24 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 24 D C 1.047 177.543 176.300 0.326 0.000 1.089 24 D CA 0.175 54.339 54.000 0.274 0.000 0.910 24 D CB 1.070 42.066 40.800 0.327 0.000 1.199 24 D HN 0.316 nan 8.370 nan 0.000 0.426 25 D N -0.356 120.173 120.400 0.215 0.000 2.324 25 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 25 D C -0.301 176.142 176.300 0.238 0.000 1.095 25 D CA -0.342 53.789 54.000 0.219 0.000 0.871 25 D CB 0.015 40.889 40.800 0.124 0.000 0.906 25 D HN 0.311 nan 8.370 nan 0.000 0.522 26 A N 0.168 123.079 122.820 0.153 0.000 2.599 26 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 26 A C -3.026 173.968 177.584 -0.983 0.000 1.055 26 A CA -1.371 50.519 52.037 -0.245 0.000 0.683 26 A CB 1.017 19.909 19.000 -0.180 0.000 1.278 26 A HN -0.034 nan 8.150 nan 0.000 0.412 27 P HA 0.197 nan 4.420 nan 0.000 0.268 27 P C 0.208 177.033 177.300 -0.791 0.000 1.204 27 P CA 0.033 62.084 63.100 -1.749 0.000 0.768 27 P CB 1.077 31.792 31.700 -1.642 0.000 0.842 28 R N 3.086 123.304 120.500 -0.471 0.000 2.153 28 R HA 0.167 4.507 4.340 -0.000 0.000 0.218 28 R C 0.429 176.638 176.300 -0.153 0.000 1.072 28 R CA 0.964 56.952 56.100 -0.186 0.000 0.990 28 R CB -0.333 29.991 30.300 0.040 0.000 0.889 28 R HN 0.609 nan 8.270 nan 0.000 0.452 29 A N -0.175 122.541 122.820 -0.174 0.000 2.343 29 A HA 0.640 4.960 4.320 -0.000 0.000 0.308 29 A C -1.463 176.108 177.584 -0.022 0.000 1.092 29 A CA -0.651 51.371 52.037 -0.024 0.000 0.751 29 A CB 1.871 20.918 19.000 0.079 0.000 1.203 29 A HN -0.013 nan 8.150 nan 0.000 0.452 30 V N 3.625 123.568 119.914 0.048 0.000 2.482 30 V HA 0.709 4.828 4.120 -0.000 0.000 0.295 30 V C -0.924 175.263 176.094 0.156 0.000 1.026 30 V CA -0.336 61.958 62.300 -0.010 0.000 0.856 30 V CB 0.583 32.370 31.823 -0.061 0.000 1.001 30 V HN 0.934 nan 8.190 nan 0.000 0.424 31 F N 3.704 123.654 119.950 0.001 0.000 2.662 31 F HA 0.900 5.427 4.527 -0.000 0.000 0.312 31 F C -3.191 172.611 175.800 0.004 0.000 1.113 31 F CA -3.191 54.816 58.000 0.012 0.000 0.951 31 F CB 1.478 40.499 39.000 0.035 0.000 1.344 31 F HN 0.202 nan 8.300 nan 0.000 0.462 32 P HA 0.099 nan 4.420 nan 0.000 0.271 32 P C -0.423 176.886 177.300 0.016 0.000 1.216 32 P CA -0.096 63.031 63.100 0.045 0.000 0.771 32 P CB 1.301 33.029 31.700 0.048 0.000 0.864 33 S N 3.821 119.484 115.700 -0.061 0.000 3.940 33 S HA 0.364 4.834 4.470 -0.000 0.000 0.210 33 S C -0.282 174.224 174.600 -0.156 0.000 1.419 33 S CA -0.421 57.727 58.200 -0.087 0.000 0.912 33 S CB -1.578 61.575 63.200 -0.079 0.000 1.489 33 S HN 0.228 nan 8.310 nan 0.000 0.469 34 I N 2.714 123.161 120.570 -0.205 0.000 2.569 34 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 34 I C -0.900 175.105 176.117 -0.187 0.000 1.088 34 I CA -0.930 60.157 61.300 -0.354 0.000 1.047 34 I CB 2.419 40.168 38.000 -0.419 0.000 1.237 34 I HN 0.037 nan 8.210 nan 0.000 0.421 35 V N 4.253 124.066 119.914 -0.167 0.000 2.448 35 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 35 V C 0.316 176.370 176.094 -0.066 0.000 1.025 35 V CA -0.448 61.796 62.300 -0.093 0.000 0.859 35 V CB 1.733 33.511 31.823 -0.074 0.000 0.988 35 V HN 0.890 nan 8.190 nan 0.000 0.431 36 G N 4.339 113.137 108.800 -0.003 0.000 2.415 36 G HA2 0.761 4.721 3.960 -0.000 0.000 0.327 36 G HA3 0.761 4.721 3.960 -0.000 0.000 0.327 36 G C -0.814 174.138 174.900 0.086 0.000 1.182 36 G CA -0.720 44.396 45.100 0.027 0.000 0.924 36 G HN 0.615 nan 8.290 nan 0.000 0.470 37 R N 1.738 122.266 120.500 0.047 0.000 2.807 37 R HA 0.412 4.752 4.340 -0.000 0.000 0.276 37 R C -2.782 173.539 176.300 0.034 0.000 0.979 37 R CA -1.827 54.304 56.100 0.052 0.000 0.928 37 R CB 2.427 32.733 30.300 0.009 0.000 1.191 37 R HN 0.294 nan 8.270 nan 0.000 0.471 38 P HA -0.003 nan 4.420 nan 0.000 0.264 38 P C -0.078 177.177 177.300 -0.075 0.000 1.183 38 P CA 0.266 63.376 63.100 0.017 0.000 0.763 38 P CB 0.568 32.298 31.700 0.050 0.000 0.807 39 R N 1.961 122.359 120.500 -0.171 0.000 2.235 39 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 39 R C 1.214 177.064 176.300 -0.749 0.000 1.059 39 R CA 1.104 56.936 56.100 -0.446 0.000 0.997 39 R CB -0.091 29.867 30.300 -0.570 0.000 0.884 39 R HN 0.688 nan 8.270 nan 0.000 0.462 40 H N -1.966 117.114 119.070 0.016 0.000 2.286 40 H HA 0.319 4.875 4.556 -0.000 0.000 0.163 40 H C 0.277 175.616 175.328 0.017 0.000 1.015 40 H CA 0.290 56.347 56.048 0.014 0.000 1.107 40 H CB 0.861 30.630 29.762 0.011 0.000 1.050 40 H HN -0.130 nan 8.280 nan 0.000 0.360 41 T N -0.232 114.403 114.554 0.134 0.000 2.843 41 T HA 0.439 4.789 4.350 -0.000 0.000 0.302 41 T C 0.375 175.115 174.700 0.068 0.000 1.232 41 T CA -0.137 62.010 62.100 0.078 0.000 1.009 41 T CB 2.535 71.446 68.868 0.071 0.000 1.254 41 T HN 0.574 nan 8.240 nan 0.000 0.504 51 D N 1.770 122.143 120.400 -0.047 0.000 2.312 51 D HA 0.426 5.066 4.640 -0.000 0.000 0.248 51 D C -0.504 175.727 176.300 -0.116 0.000 1.086 51 D CA 0.384 54.326 54.000 -0.097 0.000 0.948 51 D CB 1.684 42.440 40.800 -0.072 0.000 1.162 51 D HN 0.255 nan 8.370 nan 0.000 0.446 52 S N 0.222 115.763 115.700 -0.264 0.000 2.588 52 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 52 S C -1.551 172.758 174.600 -0.484 0.000 1.157 52 S CA -0.868 57.205 58.200 -0.212 0.000 0.824 52 S CB 0.961 64.098 63.200 -0.105 0.000 1.126 52 S HN 0.361 nan 8.310 nan 0.000 0.464 53 Y N -0.478 119.794 120.300 -0.047 0.000 2.536 53 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 53 Y C -0.394 175.430 175.900 -0.127 0.000 1.000 53 Y CA -0.919 57.142 58.100 -0.065 0.000 1.051 53 Y CB 2.314 40.740 38.460 -0.057 0.000 1.259 53 Y HN 0.689 nan 8.280 nan 0.000 0.468 54 V N 1.539 121.398 119.914 -0.091 0.000 2.789 54 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 54 V C 0.384 176.299 176.094 -0.299 0.000 1.073 54 V CA -0.172 61.952 62.300 -0.294 0.000 0.921 54 V CB 1.201 32.652 31.823 -0.620 0.000 1.009 54 V HN 1.096 nan 8.190 nan 0.000 0.426 55 G N 3.717 112.435 108.800 -0.137 0.000 2.550 55 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.277 55 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.277 55 G C 0.520 175.409 174.900 -0.019 0.000 1.190 55 G CA 0.583 45.677 45.100 -0.010 0.000 0.971 55 G HN 0.652 nan 8.290 nan 0.000 0.559 56 D N 0.454 120.865 120.400 0.017 0.000 2.149 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 56 D C 2.062 178.359 176.300 -0.005 0.000 0.990 56 D CA 1.575 55.585 54.000 0.015 0.000 0.839 56 D CB -0.186 40.636 40.800 0.036 0.000 0.948 56 D HN 0.645 nan 8.370 nan 0.000 0.460 57 E N 0.474 120.674 120.200 0.001 0.000 2.106 57 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 57 E C 2.045 178.613 176.600 -0.053 0.000 0.984 57 E CA 0.787 57.188 56.400 0.002 0.000 0.806 57 E CB 0.088 29.843 29.700 0.092 0.000 0.750 57 E HN 0.163 nan 8.360 nan 0.000 0.458 58 A N 0.827 123.634 122.820 -0.022 0.000 1.902 58 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 58 A C 2.141 179.674 177.584 -0.085 0.000 1.181 58 A CA 1.121 53.129 52.037 -0.049 0.000 0.623 58 A CB -0.392 18.595 19.000 -0.022 0.000 0.818 58 A HN 0.217 nan 8.150 nan 0.000 0.443 59 Q N 0.219 119.981 119.800 -0.064 0.000 2.084 59 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 59 Q C 2.566 178.535 176.000 -0.052 0.000 0.978 59 Q CA 1.982 57.752 55.803 -0.054 0.000 0.844 59 Q CB -0.539 28.181 28.738 -0.031 0.000 0.898 59 Q HN 0.820 nan 8.270 nan 0.000 0.426 60 S N 0.047 115.714 115.700 -0.055 0.000 2.442 60 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 60 S C 1.289 175.836 174.600 -0.089 0.000 1.007 60 S CA 0.832 58.998 58.200 -0.057 0.000 0.965 60 S CB -0.016 63.154 63.200 -0.050 0.000 0.773 60 S HN 0.221 nan 8.310 nan 0.000 0.504 61 K N 1.075 121.391 120.400 -0.140 0.000 2.576 61 K HA 0.234 4.554 4.320 -0.000 0.000 0.209 61 K C 1.736 178.257 176.600 -0.133 0.000 1.049 61 K CA -0.194 55.986 56.287 -0.178 0.000 1.140 61 K CB 0.263 32.552 32.500 -0.351 0.000 0.871 61 K HN 0.551 nan 8.250 nan 0.000 0.479 62 R N 0.026 120.473 120.500 -0.087 0.000 2.152 62 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 62 R C 1.724 177.998 176.300 -0.044 0.000 1.117 62 R CA 1.690 57.753 56.100 -0.061 0.000 0.981 62 R CB -0.491 29.784 30.300 -0.042 0.000 0.870 62 R HN 0.152 nan 8.270 nan 0.000 0.451 63 G N 2.086 110.864 108.800 -0.037 0.000 2.443 63 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 63 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 63 G C 1.442 176.336 174.900 -0.009 0.000 1.131 63 G CA 0.832 45.922 45.100 -0.017 0.000 0.775 63 G HN 0.588 nan 8.290 nan 0.000 0.547 64 I N -2.495 118.058 120.570 -0.027 0.000 3.974 64 I HA 0.524 4.694 4.170 -0.000 0.000 0.334 64 I C -0.252 175.849 176.117 -0.027 0.000 1.437 64 I CA -0.379 60.917 61.300 -0.006 0.000 1.113 64 I CB 0.267 38.266 38.000 -0.003 0.000 1.063 64 I HN -0.161 nan 8.210 nan 0.000 0.400 65 L N 0.311 121.505 121.223 -0.047 0.000 2.333 65 L HA 0.587 4.927 4.340 -0.000 0.000 0.263 65 L C -0.396 176.446 176.870 -0.048 0.000 1.014 65 L CA -0.775 54.040 54.840 -0.043 0.000 0.820 65 L CB 2.226 44.260 42.059 -0.042 0.000 1.352 65 L HN -0.080 nan 8.230 nan 0.000 0.421 66 T N 2.923 117.450 114.554 -0.046 0.000 2.743 66 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 66 T C -0.170 174.506 174.700 -0.039 0.000 0.972 66 T CA -0.365 61.708 62.100 -0.045 0.000 0.967 66 T CB 0.411 69.249 68.868 -0.051 0.000 0.926 66 T HN 0.221 nan 8.240 nan 0.000 0.459 67 L N 4.007 125.202 121.223 -0.045 0.000 2.307 67 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 67 L C 0.386 177.210 176.870 -0.076 0.000 1.051 67 L CA -0.682 54.113 54.840 -0.076 0.000 0.804 67 L CB 1.128 43.127 42.059 -0.100 0.000 1.197 67 L HN 0.446 nan 8.230 nan 0.000 0.431 68 K N 2.401 122.734 120.400 -0.113 0.000 2.482 68 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 68 K C -1.703 174.813 176.600 -0.140 0.000 0.969 68 K CA -0.807 55.439 56.287 -0.068 0.000 0.842 68 K CB 2.560 35.039 32.500 -0.035 0.000 1.359 68 K HN 0.256 nan 8.250 nan 0.000 0.441 69 Y N 1.870 122.132 120.300 -0.064 0.000 2.478 69 Y HA 0.170 4.720 4.550 -0.000 0.000 0.329 69 Y C -1.481 174.348 175.900 -0.117 0.000 0.967 69 Y CA -1.781 56.269 58.100 -0.083 0.000 1.255 69 Y CB 1.174 39.590 38.460 -0.072 0.000 1.103 69 Y HN 0.481 nan 8.280 nan 0.000 0.497 70 P HA -0.118 nan 4.420 nan 0.000 0.222 70 P C 0.004 177.197 177.300 -0.178 0.000 1.147 70 P CA 1.389 64.403 63.100 -0.144 0.000 0.790 70 P CB 0.825 32.391 31.700 -0.223 0.000 0.780 71 I N -0.017 120.490 120.570 -0.106 0.000 2.354 71 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 71 I C 0.679 176.750 176.117 -0.077 0.000 0.989 71 I CA -0.639 60.590 61.300 -0.118 0.000 1.188 71 I CB 1.789 39.724 38.000 -0.108 0.000 1.342 71 I HN -0.174 nan 8.210 nan 0.000 0.457 75 I N 2.232 122.795 120.570 -0.012 0.000 2.441 75 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 75 I C 0.425 176.471 176.117 -0.117 0.000 0.994 75 I CA -1.319 59.966 61.300 -0.025 0.000 1.144 75 I CB 1.570 39.574 38.000 0.005 0.000 1.314 75 I HN -0.237 nan 8.210 nan 0.000 0.445 76 V N 5.523 125.314 119.914 -0.205 0.000 2.521 76 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 76 V C 1.277 177.103 176.094 -0.448 0.000 1.034 76 V CA 0.352 62.358 62.300 -0.489 0.000 1.045 76 V CB 0.713 31.916 31.823 -1.033 0.000 0.974 76 V HN 1.011 nan 8.190 nan 0.000 0.480 77 T N -0.179 114.147 114.554 -0.381 0.000 3.004 77 T HA 0.187 4.537 4.350 -0.000 0.000 0.266 77 T C 0.458 175.003 174.700 -0.258 0.000 0.986 77 T CA -0.241 61.715 62.100 -0.241 0.000 0.902 77 T CB 0.060 68.858 68.868 -0.117 0.000 1.118 77 T HN 0.494 nan 8.240 nan 0.000 0.522 78 N N -0.301 118.169 118.700 -0.382 0.000 2.549 78 N HA 0.226 4.966 4.740 -0.000 0.000 0.281 78 N C -0.770 174.561 175.510 -0.299 0.000 1.084 78 N CA -0.562 52.346 53.050 -0.238 0.000 0.862 78 N CB 1.190 39.602 38.487 -0.124 0.000 1.333 78 N HN 0.239 nan 8.380 nan 0.000 0.523 79 W N 1.767 123.076 121.300 0.016 0.000 2.476 79 W HA 0.059 4.719 4.660 -0.000 0.000 0.281 79 W C 1.565 178.105 176.519 0.036 0.000 1.230 79 W CA 0.079 57.443 57.345 0.032 0.000 1.287 79 W CB 0.378 29.885 29.460 0.078 0.000 1.108 79 W HN 0.476 nan 8.180 nan 0.000 0.567 80 D N 0.395 120.923 120.400 0.213 0.000 2.097 80 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 80 D C 1.398 177.747 176.300 0.081 0.000 0.989 80 D CA 1.530 55.615 54.000 0.141 0.000 0.827 80 D CB -0.533 40.321 40.800 0.090 0.000 0.966 80 D HN 0.131 nan 8.370 nan 0.000 0.456 81 D N -0.094 120.313 120.400 0.012 0.000 2.224 81 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 81 D C 1.944 178.191 176.300 -0.089 0.000 0.965 81 D CA 0.316 54.294 54.000 -0.037 0.000 0.852 81 D CB -0.155 40.603 40.800 -0.071 0.000 0.947 81 D HN 0.106 nan 8.370 nan 0.000 0.494 82 M N 0.769 120.276 119.600 -0.156 0.000 2.175 82 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 82 M C 1.782 177.938 176.300 -0.241 0.000 1.063 82 M CA 1.422 56.485 55.300 -0.394 0.000 1.119 82 M CB -0.111 32.155 32.600 -0.557 0.000 1.377 82 M HN -0.113 nan 8.290 nan 0.000 0.415 83 E N -0.551 119.741 120.200 0.153 0.000 2.077 83 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 83 E C 1.777 178.648 176.600 0.453 0.000 0.989 83 E CA 1.031 57.727 56.400 0.493 0.000 0.800 83 E CB 0.114 30.059 29.700 0.407 0.000 0.746 83 E HN 0.336 nan 8.360 nan 0.000 0.452 84 K N 0.536 121.073 120.400 0.227 0.000 2.057 84 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 84 K C 2.104 178.836 176.600 0.220 0.000 1.049 84 K CA 0.668 57.081 56.287 0.209 0.000 0.931 84 K CB -0.380 32.164 32.500 0.073 0.000 0.714 84 K HN 0.223 nan 8.250 nan 0.000 0.440 85 I N 0.056 120.670 120.570 0.073 0.000 2.118 85 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 85 I C 2.327 178.563 176.117 0.199 0.000 1.070 85 I CA 1.423 62.772 61.300 0.081 0.000 1.327 85 I CB -1.105 36.796 38.000 -0.164 0.000 1.034 85 I HN 0.205 nan 8.210 nan 0.000 0.405 86 W N 0.712 122.070 121.300 0.098 0.000 2.358 86 W HA -0.204 4.456 4.660 0.000 0.000 0.303 86 W C 2.777 179.133 176.519 -0.272 0.000 1.208 86 W CA 1.282 58.483 57.345 -0.239 0.000 1.274 86 W CB -1.529 27.774 29.460 -0.261 0.000 1.138 86 W HN 0.372 nan 8.180 nan 0.000 0.515 87 H N -0.779 118.527 119.070 0.393 0.000 2.353 87 H HA -0.204 4.352 4.556 0.000 0.000 0.300 87 H C 2.139 177.693 175.328 0.378 0.000 1.090 87 H CA 2.361 58.744 56.048 0.558 0.000 1.327 87 H CB -0.411 29.718 29.762 0.611 0.000 1.383 87 H HN 0.224 nan 8.280 nan 0.000 0.508 88 H N 0.031 119.288 119.070 0.311 0.000 2.353 88 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 88 H C 2.080 177.369 175.328 -0.066 0.000 1.090 88 H CA 2.480 58.594 56.048 0.109 0.000 1.327 88 H CB -0.101 29.655 29.762 -0.010 0.000 1.383 88 H HN 0.225 nan 8.280 nan 0.000 0.508 89 T N 0.191 114.743 114.554 -0.004 0.000 2.635 89 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 89 T C 1.749 176.272 174.700 -0.295 0.000 1.040 89 T CA 1.915 63.936 62.100 -0.131 0.000 1.156 89 T CB -0.589 68.198 68.868 -0.135 0.000 0.863 89 T HN 0.289 nan 8.240 nan 0.000 0.430 90 F N -0.482 119.326 119.950 -0.237 0.000 2.084 90 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 90 F C 2.264 177.760 175.800 -0.506 0.000 1.111 90 F CA 1.026 58.748 58.000 -0.464 0.000 1.224 90 F CB -0.425 38.140 39.000 -0.725 0.000 0.991 90 F HN 0.164 nan 8.300 nan 0.000 0.471 91 Y N -0.467 119.789 120.300 -0.074 0.000 2.347 91 Y HA -0.033 4.517 4.550 -0.000 0.000 0.294 91 Y C 1.918 177.733 175.900 -0.141 0.000 1.117 91 Y CA 1.072 59.106 58.100 -0.110 0.000 1.184 91 Y CB -0.478 37.870 38.460 -0.187 0.000 1.047 91 Y HN 0.000 nan 8.280 nan 0.000 0.546 92 N N -0.836 117.780 118.700 -0.139 0.000 2.336 92 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 92 N C 1.487 176.798 175.510 -0.332 0.000 1.018 92 N CA 0.903 53.773 53.050 -0.300 0.000 0.878 92 N CB 0.183 38.282 38.487 -0.647 0.000 0.997 92 N HN 0.186 nan 8.380 nan 0.000 0.433 93 E N 0.716 120.680 120.200 -0.393 0.000 2.065 93 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 93 E C 1.928 178.464 176.600 -0.106 0.000 0.960 93 E CA 0.520 56.771 56.400 -0.249 0.000 0.824 93 E CB -0.112 29.442 29.700 -0.244 0.000 0.793 93 E HN 0.287 nan 8.360 nan 0.000 0.459 94 L N 0.296 121.454 121.223 -0.108 0.000 2.341 94 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 94 L C 0.363 177.266 176.870 0.055 0.000 1.115 94 L CA 0.185 55.007 54.840 -0.031 0.000 0.820 94 L CB -0.192 41.744 42.059 -0.204 0.000 0.944 94 L HN 0.074 nan 8.230 nan 0.000 0.452 95 R N 0.433 120.922 120.500 -0.017 0.000 3.267 95 R HA -0.120 4.220 4.340 -0.000 0.000 0.254 95 R C -0.657 175.657 176.300 0.023 0.000 0.993 95 R CA 0.546 56.657 56.100 0.017 0.000 0.670 95 R CB -2.234 28.092 30.300 0.044 0.000 1.125 95 R HN 0.345 nan 8.270 nan 0.000 0.434 96 V N -3.586 116.285 119.914 -0.072 0.000 3.113 96 V HA 0.941 5.061 4.120 -0.000 0.000 0.316 96 V C 0.213 176.192 176.094 -0.192 0.000 1.125 96 V CA -0.673 61.594 62.300 -0.056 0.000 1.026 96 V CB 2.336 34.063 31.823 -0.159 0.000 1.080 96 V HN 0.263 nan 8.190 nan 0.000 0.444 97 A N 2.283 125.072 122.820 -0.052 0.000 2.260 97 A HA 0.723 5.043 4.320 -0.000 0.000 0.312 97 A C -1.216 176.258 177.584 -0.183 0.000 1.321 97 A CA -1.594 50.373 52.037 -0.117 0.000 0.928 97 A CB 0.498 19.503 19.000 0.008 0.000 1.158 97 A HN 0.791 nan 8.150 nan 0.000 0.542 98 P HA -0.219 nan 4.420 nan 0.000 0.219 98 P C 1.011 178.100 177.300 -0.351 0.000 1.146 98 P CA 1.299 63.972 63.100 -0.712 0.000 0.808 98 P CB 0.191 30.984 31.700 -1.511 0.000 0.779 99 E N 0.498 120.574 120.200 -0.206 0.000 2.401 99 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 99 E C 0.896 177.393 176.600 -0.171 0.000 1.023 99 E CA 1.035 57.352 56.400 -0.139 0.000 0.859 99 E CB -0.567 29.096 29.700 -0.063 0.000 0.780 99 E HN 0.290 nan 8.360 nan 0.000 0.523 100 E N 0.539 120.599 120.200 -0.233 0.000 2.481 100 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 100 E C -0.133 176.074 176.600 -0.655 0.000 1.027 100 E CA 0.046 56.201 56.400 -0.409 0.000 0.900 100 E CB 0.288 29.720 29.700 -0.447 0.000 0.993 100 E HN 0.393 nan 8.360 nan 0.000 0.482 101 H N -0.010 118.938 119.070 -0.204 0.000 2.771 101 H HA 0.332 4.888 4.556 -0.000 0.000 0.361 101 H C -2.526 172.618 175.328 -0.306 0.000 1.108 101 H CA -2.064 53.858 56.048 -0.211 0.000 1.201 101 H CB 2.056 31.718 29.762 -0.166 0.000 1.681 101 H HN -0.197 nan 8.280 nan 0.000 0.534 102 P HA 0.011 nan 4.420 nan 0.000 0.268 102 P C -0.523 176.553 177.300 -0.373 0.000 1.205 102 P CA -0.093 62.606 63.100 -0.668 0.000 0.771 102 P CB 0.775 31.674 31.700 -1.335 0.000 0.858 103 V N 4.891 124.688 119.914 -0.195 0.000 2.444 103 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 103 V C -0.008 176.315 176.094 0.381 0.000 1.022 103 V CA -0.680 61.661 62.300 0.068 0.000 0.850 103 V CB 1.636 33.437 31.823 -0.037 0.000 0.992 103 V HN 0.427 nan 8.190 nan 0.000 0.426 104 L N 6.282 127.749 121.223 0.406 0.000 2.276 104 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 104 L C -0.959 175.998 176.870 0.146 0.000 1.061 104 L CA -0.143 54.897 54.840 0.333 0.000 0.807 104 L CB 0.891 43.040 42.059 0.151 0.000 1.177 104 L HN 0.555 nan 8.230 nan 0.000 0.429 105 L N 3.689 124.994 121.223 0.137 0.000 2.333 105 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 105 L C 0.206 177.147 176.870 0.118 0.000 1.010 105 L CA -0.655 54.243 54.840 0.097 0.000 0.818 105 L CB 2.262 44.355 42.059 0.057 0.000 1.306 105 L HN 0.629 nan 8.230 nan 0.000 0.430 106 T N -1.654 112.975 114.554 0.125 0.000 2.952 106 T HA 0.720 5.070 4.350 -0.000 0.000 0.286 106 T C -0.621 174.148 174.700 0.116 0.000 1.024 106 T CA -0.681 61.480 62.100 0.100 0.000 1.029 106 T CB 2.021 70.934 68.868 0.076 0.000 1.094 106 T HN 0.770 nan 8.240 nan 0.000 0.515 107 E N 0.141 120.388 120.200 0.079 0.000 2.446 107 E HA 0.660 5.010 4.350 -0.000 0.000 0.276 107 E C -0.972 175.641 176.600 0.023 0.000 0.969 107 E CA -1.680 54.768 56.400 0.080 0.000 0.800 107 E CB 1.492 31.251 29.700 0.098 0.000 1.341 107 E HN 0.850 nan 8.360 nan 0.000 0.460 108 A N 1.101 123.927 122.820 0.010 0.000 2.304 108 A HA 0.515 4.835 4.320 -0.000 0.000 0.271 108 A C -2.295 175.203 177.584 -0.143 0.000 1.091 108 A CA -1.406 50.583 52.037 -0.079 0.000 0.812 108 A CB -0.381 18.603 19.000 -0.027 0.000 1.056 108 A HN 0.455 nan 8.150 nan 0.000 0.489 109 P HA 0.156 nan 4.420 nan 0.000 0.264 109 P C 0.073 177.272 177.300 -0.168 0.000 1.183 109 P CA 0.455 63.384 63.100 -0.286 0.000 0.763 109 P CB 0.084 31.463 31.700 -0.535 0.000 0.807 110 L N -1.681 119.507 121.223 -0.059 0.000 4.001 110 L HA -0.282 4.058 4.340 -0.000 0.000 0.413 110 L C 0.612 177.503 176.870 0.034 0.000 1.185 110 L CA -0.044 54.799 54.840 0.004 0.000 0.963 110 L CB -1.961 40.108 42.059 0.016 0.000 1.976 110 L HN 0.513 nan 8.230 nan 0.000 0.939 111 N N 1.899 120.624 118.700 0.042 0.000 2.412 111 N HA 0.161 4.901 4.740 -0.000 0.000 0.258 111 N C -2.035 173.537 175.510 0.104 0.000 1.236 111 N CA -0.867 52.232 53.050 0.082 0.000 0.882 111 N CB 0.607 39.153 38.487 0.098 0.000 1.066 111 N HN -0.008 nan 8.380 nan 0.000 0.465 112 P HA -0.003 nan 4.420 nan 0.000 0.266 112 P C 0.621 178.004 177.300 0.137 0.000 1.195 112 P CA -0.067 63.100 63.100 0.112 0.000 0.768 112 P CB 0.549 32.319 31.700 0.117 0.000 0.838 113 K N 2.832 123.295 120.400 0.106 0.000 2.059 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 113 K C 1.738 178.457 176.600 0.198 0.000 1.050 113 K CA 2.080 58.445 56.287 0.130 0.000 0.927 113 K CB -0.552 31.937 32.500 -0.018 0.000 0.714 113 K HN 0.506 nan 8.250 nan 0.000 0.447 114 A N 0.957 123.864 122.820 0.145 0.000 1.969 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 114 A C 1.679 179.349 177.584 0.143 0.000 1.169 114 A CA 1.802 53.918 52.037 0.132 0.000 0.635 114 A CB -0.557 18.507 19.000 0.107 0.000 0.810 114 A HN 0.419 nan 8.150 nan 0.000 0.445 115 N N -0.085 118.755 118.700 0.234 0.000 2.166 115 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 115 N C 1.799 177.483 175.510 0.291 0.000 1.019 115 N CA 1.385 54.668 53.050 0.388 0.000 0.856 115 N CB -0.309 38.448 38.487 0.450 0.000 0.993 115 N HN 0.532 nan 8.380 nan 0.000 0.426 116 R N 0.755 121.390 120.500 0.225 0.000 2.081 116 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 116 R C 1.764 178.112 176.300 0.080 0.000 1.131 116 R CA 1.069 57.270 56.100 0.168 0.000 0.960 116 R CB -0.258 30.145 30.300 0.171 0.000 0.856 116 R HN 0.445 nan 8.270 nan 0.000 0.436 117 E N 0.695 120.934 120.200 0.064 0.000 2.072 117 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 117 E C 1.930 178.509 176.600 -0.035 0.000 0.985 117 E CA 0.941 57.347 56.400 0.010 0.000 0.801 117 E CB 0.041 29.771 29.700 0.050 0.000 0.750 117 E HN 0.013 nan 8.360 nan 0.000 0.452 118 K N 1.351 121.653 120.400 -0.163 0.000 2.057 118 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 118 K C 2.042 178.450 176.600 -0.320 0.000 1.049 118 K CA 1.301 57.320 56.287 -0.447 0.000 0.931 118 K CB -0.271 31.573 32.500 -1.094 0.000 0.714 118 K HN 0.100 nan 8.250 nan 0.000 0.440 119 M N -0.297 119.249 119.600 -0.090 0.000 2.117 119 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 119 M C 1.483 177.803 176.300 0.034 0.000 1.065 119 M CA 2.083 57.497 55.300 0.190 0.000 1.114 119 M CB -0.361 32.449 32.600 0.350 0.000 1.361 119 M HN 0.111 nan 8.290 nan 0.000 0.408 120 T N 0.296 114.872 114.554 0.036 0.000 2.708 120 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 120 T C 1.692 176.424 174.700 0.054 0.000 1.037 120 T CA 1.855 63.995 62.100 0.067 0.000 1.146 120 T CB -0.348 68.612 68.868 0.154 0.000 0.865 120 T HN 0.576 nan 8.240 nan 0.000 0.435 121 Q N 0.336 120.180 119.800 0.074 0.000 2.061 121 Q HA -0.100 4.239 4.340 -0.000 0.000 0.204 121 Q C 2.333 178.328 176.000 -0.009 0.000 0.984 121 Q CA 1.458 57.302 55.803 0.068 0.000 0.846 121 Q CB -0.328 28.459 28.738 0.081 0.000 0.902 121 Q HN 0.523 nan 8.270 nan 0.000 0.421 122 I N 0.272 120.852 120.570 0.018 0.000 2.163 122 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 122 I C 2.480 178.646 176.117 0.081 0.000 1.085 122 I CA 1.020 62.378 61.300 0.095 0.000 1.347 122 I CB -0.276 37.915 38.000 0.318 0.000 1.044 122 I HN 0.377 nan 8.210 nan 0.000 0.408 123 M N -0.320 119.264 119.600 -0.027 0.000 2.080 123 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 123 M C 2.415 178.557 176.300 -0.262 0.000 1.068 123 M CA 2.120 57.334 55.300 -0.144 0.000 1.109 123 M CB -1.121 31.208 32.600 -0.452 0.000 1.342 123 M HN 0.148 nan 8.290 nan 0.000 0.405 124 F N 0.409 120.197 119.950 -0.270 0.000 2.187 124 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 124 F C 2.423 178.078 175.800 -0.243 0.000 1.091 124 F CA 1.052 58.823 58.000 -0.382 0.000 1.308 124 F CB -0.456 37.980 39.000 -0.940 0.000 1.030 124 F HN 0.268 nan 8.300 nan 0.000 0.487 125 E N -1.068 119.113 120.200 -0.032 0.000 2.190 125 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 125 E C 1.901 178.475 176.600 -0.042 0.000 0.978 125 E CA 1.333 57.737 56.400 0.007 0.000 0.839 125 E CB -0.150 29.576 29.700 0.044 0.000 0.787 125 E HN 0.262 nan 8.360 nan 0.000 0.473 126 T N 0.191 114.679 114.554 -0.110 0.000 2.901 126 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 126 T C 1.184 175.671 174.700 -0.354 0.000 1.035 126 T CA 0.640 62.563 62.100 -0.295 0.000 1.142 126 T CB -0.053 68.505 68.868 -0.517 0.000 0.869 126 T HN 0.063 nan 8.240 nan 0.000 0.442 127 F N 1.253 121.217 119.950 0.025 0.000 2.695 127 F HA 0.385 4.911 4.527 -0.000 0.000 0.303 127 F C 1.161 176.888 175.800 -0.122 0.000 1.091 127 F CA -0.461 57.516 58.000 -0.039 0.000 1.300 127 F CB -0.298 38.651 39.000 -0.085 0.000 1.071 127 F HN 0.117 nan 8.300 nan 0.000 0.578 128 N N 1.988 120.705 118.700 0.028 0.000 2.727 128 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 128 N C -0.192 175.286 175.510 -0.052 0.000 1.048 128 N CA 0.363 53.419 53.050 0.010 0.000 0.714 128 N CB -0.561 37.938 38.487 0.020 0.000 0.959 128 N HN 0.337 nan 8.380 nan 0.000 0.544 129 T N -1.673 112.782 114.554 -0.164 0.000 2.940 129 T HA 0.191 4.541 4.350 -0.000 0.000 0.309 129 T C -1.013 173.611 174.700 -0.126 0.000 1.056 129 T CA -1.002 60.943 62.100 -0.258 0.000 1.137 129 T CB 1.460 70.058 68.868 -0.451 0.000 0.976 129 T HN 0.073 nan 8.240 nan 0.000 0.547 130 P HA 0.189 nan 4.420 nan 0.000 0.222 130 P C 0.182 177.517 177.300 0.059 0.000 1.153 130 P CA 0.600 63.688 63.100 -0.019 0.000 0.798 130 P CB 0.129 31.764 31.700 -0.109 0.000 0.796 131 A N -0.730 122.033 122.820 -0.095 0.000 2.605 131 A HA 0.748 5.068 4.320 -0.000 0.000 0.294 131 A C -0.931 176.557 177.584 -0.159 0.000 1.062 131 A CA -0.563 51.450 52.037 -0.041 0.000 0.682 131 A CB 1.132 19.931 19.000 -0.335 0.000 1.278 131 A HN 0.081 nan 8.150 nan 0.000 0.410 132 M N 0.064 119.766 119.600 0.171 0.000 2.721 132 M HA 0.893 5.373 4.480 -0.000 0.000 0.271 132 M C -1.288 175.401 176.300 0.648 0.000 1.259 132 M CA -0.595 54.865 55.300 0.267 0.000 0.835 132 M CB 1.370 33.866 32.600 -0.172 0.000 1.689 132 M HN 1.131 nan 8.290 nan 0.000 0.470 133 Y N -0.329 120.218 120.300 0.412 0.000 2.581 133 Y HA 0.812 5.363 4.550 0.000 0.000 0.337 133 Y C -2.146 173.859 175.900 0.175 0.000 1.108 133 Y CA -0.892 57.375 58.100 0.278 0.000 1.033 133 Y CB 2.105 40.690 38.460 0.208 0.000 1.318 133 Y HN 0.764 nan 8.280 nan 0.000 0.459 134 V N 4.007 123.736 119.914 -0.309 0.000 2.531 134 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 134 V C -0.611 175.402 176.094 -0.135 0.000 1.034 134 V CA -0.418 61.823 62.300 -0.097 0.000 0.865 134 V CB 1.159 32.944 31.823 -0.063 0.000 0.995 134 V HN 0.903 nan 8.190 nan 0.000 0.424 135 A N 4.902 127.775 122.820 0.089 0.000 2.374 135 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 135 A C -0.603 177.015 177.584 0.058 0.000 1.094 135 A CA -0.756 51.364 52.037 0.139 0.000 0.765 135 A CB 1.038 20.176 19.000 0.230 0.000 1.268 135 A HN 0.784 nan 8.150 nan 0.000 0.438 136 I N 1.855 122.440 120.570 0.025 0.000 2.556 136 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 136 I C 1.392 177.474 176.117 -0.058 0.000 1.114 136 I CA 0.078 61.363 61.300 -0.024 0.000 1.418 136 I CB 1.053 39.025 38.000 -0.046 0.000 1.394 136 I HN 0.902 nan 8.210 nan 0.000 0.552 137 Q N 4.536 124.307 119.800 -0.048 0.000 2.061 137 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 137 Q C 2.283 178.237 176.000 -0.077 0.000 0.984 137 Q CA 2.170 57.948 55.803 -0.042 0.000 0.846 137 Q CB -0.171 28.559 28.738 -0.013 0.000 0.902 137 Q HN 0.906 nan 8.270 nan 0.000 0.421 138 A N 0.138 122.901 122.820 -0.096 0.000 1.933 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 138 A C 2.322 179.799 177.584 -0.178 0.000 1.175 138 A CA 1.435 53.408 52.037 -0.107 0.000 0.628 138 A CB -0.683 18.259 19.000 -0.096 0.000 0.814 138 A HN 0.231 nan 8.150 nan 0.000 0.444 139 V N 0.152 119.919 119.914 -0.245 0.000 2.358 139 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 139 V C 2.538 178.243 176.094 -0.648 0.000 1.047 139 V CA 1.835 63.857 62.300 -0.463 0.000 1.035 139 V CB -0.776 30.761 31.823 -0.477 0.000 0.658 139 V HN 0.579 nan 8.190 nan 0.000 0.452 140 L N -0.127 120.859 121.223 -0.395 0.000 2.079 140 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 140 L C 2.610 179.397 176.870 -0.140 0.000 1.081 140 L CA 1.718 56.411 54.840 -0.245 0.000 0.752 140 L CB -0.702 41.289 42.059 -0.113 0.000 0.896 140 L HN 0.313 nan 8.230 nan 0.000 0.433 141 S N -0.004 115.630 115.700 -0.111 0.000 2.383 141 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 141 S C 1.864 176.436 174.600 -0.046 0.000 1.026 141 S CA 1.096 59.269 58.200 -0.045 0.000 0.981 141 S CB -0.291 62.892 63.200 -0.028 0.000 0.818 141 S HN 0.241 nan 8.310 nan 0.000 0.472 142 L N 0.999 122.153 121.223 -0.114 0.000 2.012 142 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 142 L C 1.923 178.816 176.870 0.038 0.000 1.073 142 L CA 1.744 56.542 54.840 -0.069 0.000 0.748 142 L CB -0.688 41.292 42.059 -0.131 0.000 0.891 142 L HN 0.411 nan 8.230 nan 0.000 0.431 143 Y N -0.928 119.328 120.300 -0.072 0.000 2.165 143 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 143 Y C 2.521 178.383 175.900 -0.064 0.000 1.155 143 Y CA 0.357 58.406 58.100 -0.085 0.000 1.164 143 Y CB -0.518 37.873 38.460 -0.115 0.000 0.978 143 Y HN 0.365 nan 8.280 nan 0.000 0.513 144 A N 0.056 122.940 122.820 0.107 0.000 2.024 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 144 A C 2.201 179.814 177.584 0.049 0.000 1.164 144 A CA 1.860 53.932 52.037 0.059 0.000 0.643 144 A CB -0.851 18.180 19.000 0.052 0.000 0.806 144 A HN 0.469 nan 8.150 nan 0.000 0.451 145 S N -1.298 114.430 115.700 0.047 0.000 2.650 145 S HA 0.368 4.838 4.470 -0.000 0.000 0.219 145 S C 1.207 175.827 174.600 0.033 0.000 0.960 145 S CA 0.926 59.148 58.200 0.037 0.000 0.925 145 S CB -0.722 62.496 63.200 0.031 0.000 0.775 145 S HN 1.967 nan 8.310 nan 0.000 0.525 146 G N 1.118 109.940 108.800 0.036 0.000 2.246 146 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 146 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 146 G C -0.114 174.796 174.900 0.018 0.000 1.055 146 G CA 0.050 45.160 45.100 0.017 0.000 0.851 146 G HN 0.658 nan 8.290 nan 0.000 0.500 147 R N -1.571 118.955 120.500 0.043 0.000 2.837 147 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 147 R C 1.227 177.568 176.300 0.069 0.000 0.993 147 R CA -0.229 55.892 56.100 0.035 0.000 0.931 147 R CB 1.330 31.649 30.300 0.031 0.000 1.206 147 R HN 0.305 nan 8.270 nan 0.000 0.474 148 T N -3.525 111.041 114.554 0.020 0.000 2.971 148 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 148 T C 0.452 175.138 174.700 -0.022 0.000 1.022 148 T CA 0.173 62.286 62.100 0.022 0.000 0.980 148 T CB 0.524 69.355 68.868 -0.060 0.000 1.044 148 T HN 0.382 nan 8.240 nan 0.000 0.501 149 T N 1.168 115.709 114.554 -0.022 0.000 2.848 149 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 149 T C -0.149 174.567 174.700 0.026 0.000 0.995 149 T CA -0.168 61.932 62.100 -0.001 0.000 0.970 149 T CB 1.542 70.408 68.868 -0.002 0.000 0.976 149 T HN 0.741 nan 8.240 nan 0.000 0.441 150 G N 1.565 110.383 108.800 0.031 0.000 2.324 150 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 150 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 150 G C -2.144 172.753 174.900 -0.004 0.000 1.297 150 G CA -0.826 44.285 45.100 0.019 0.000 0.853 150 G HN 0.837 nan 8.290 nan 0.000 0.535 151 I N 0.515 121.076 120.570 -0.014 0.000 2.406 151 I HA 0.672 4.841 4.170 -0.000 0.000 0.290 151 I C -0.647 175.457 176.117 -0.021 0.000 0.999 151 I CA -1.075 60.205 61.300 -0.033 0.000 1.124 151 I CB 1.696 39.660 38.000 -0.060 0.000 1.289 151 I HN 0.341 nan 8.210 nan 0.000 0.441 152 V N 8.222 128.119 119.914 -0.029 0.000 2.427 152 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 152 V C 0.170 176.260 176.094 -0.006 0.000 1.034 152 V CA -0.559 61.730 62.300 -0.019 0.000 0.893 152 V CB 1.520 33.321 31.823 -0.036 0.000 0.982 152 V HN 0.652 nan 8.190 nan 0.000 0.452 153 M N 4.930 124.533 119.600 0.005 0.000 2.036 153 M HA 0.407 4.887 4.480 -0.000 0.000 0.337 153 M C -1.074 175.232 176.300 0.011 0.000 1.012 153 M CA -0.432 54.872 55.300 0.007 0.000 0.962 153 M CB 0.616 33.221 32.600 0.008 0.000 1.423 153 M HN 0.729 nan 8.290 nan 0.000 0.405 154 D N 2.643 123.057 120.400 0.023 0.000 2.329 154 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 154 D C -1.396 174.918 176.300 0.023 0.000 1.088 154 D CA 0.332 54.349 54.000 0.028 0.000 0.835 154 D CB 1.138 41.965 40.800 0.045 0.000 1.078 154 D HN 0.486 nan 8.370 nan 0.000 0.495 155 S N 2.370 118.072 115.700 0.002 0.000 2.647 155 S HA 0.756 5.226 4.470 -0.000 0.000 0.300 155 S C 0.119 174.709 174.600 -0.018 0.000 1.129 155 S CA -0.416 57.775 58.200 -0.017 0.000 1.029 155 S CB 0.936 64.122 63.200 -0.024 0.000 1.007 155 S HN 0.534 nan 8.310 nan 0.000 0.484 156 G N 2.611 111.398 108.800 -0.022 0.000 3.341 156 G HA2 0.276 4.236 3.960 -0.000 0.000 0.177 156 G HA3 0.276 4.236 3.960 -0.000 0.000 0.177 156 G C 0.063 174.940 174.900 -0.040 0.000 1.236 156 G CA -0.045 45.038 45.100 -0.027 0.000 0.888 156 G HN 0.610 nan 8.290 nan 0.000 0.644 157 D N -1.620 118.751 120.400 -0.048 0.000 2.324 157 D HA 0.172 4.812 4.640 -0.000 0.000 0.212 157 D C 2.079 178.324 176.300 -0.092 0.000 0.984 157 D CA 1.298 55.260 54.000 -0.064 0.000 0.885 157 D CB 0.247 41.008 40.800 -0.065 0.000 0.996 157 D HN 0.367 nan 8.370 nan 0.000 0.505 158 G N -0.548 108.196 108.800 -0.094 0.000 2.728 158 G HA2 0.309 4.269 3.960 -0.000 0.000 0.203 158 G HA3 0.309 4.269 3.960 -0.000 0.000 0.203 158 G C -0.108 174.731 174.900 -0.100 0.000 1.073 158 G CA 0.128 45.159 45.100 -0.114 0.000 0.778 158 G HN 0.177 nan 8.290 nan 0.000 0.553 159 V N 0.301 120.164 119.914 -0.087 0.000 3.049 159 V HA 0.743 4.863 4.120 -0.000 0.000 0.309 159 V C -1.323 174.683 176.094 -0.147 0.000 1.148 159 V CA -0.564 61.656 62.300 -0.135 0.000 0.990 159 V CB 2.432 34.185 31.823 -0.116 0.000 1.039 159 V HN 0.122 nan 8.190 nan 0.000 0.430 160 S N 2.741 118.295 115.700 -0.242 0.000 2.532 160 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 160 S C -1.400 172.977 174.600 -0.373 0.000 1.083 160 S CA -0.450 57.631 58.200 -0.198 0.000 1.025 160 S CB 1.508 64.618 63.200 -0.150 0.000 1.056 160 S HN 0.870 nan 8.310 nan 0.000 0.494 161 H N 0.267 119.307 119.070 -0.051 0.000 2.768 161 H HA 0.563 5.119 4.556 -0.000 0.000 0.371 161 H C -0.441 174.854 175.328 -0.054 0.000 1.151 161 H CA -0.659 55.359 56.048 -0.051 0.000 1.165 161 H CB 1.705 31.441 29.762 -0.044 0.000 1.722 161 H HN 0.613 nan 8.280 nan 0.000 0.543 162 T N 0.113 114.710 114.554 0.073 0.000 2.779 162 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 162 T C -0.756 173.945 174.700 0.002 0.000 0.987 162 T CA -0.821 61.287 62.100 0.013 0.000 0.966 162 T CB 0.761 69.614 68.868 -0.025 0.000 0.933 162 T HN 0.262 nan 8.240 nan 0.000 0.442 163 V N 4.930 124.830 119.914 -0.023 0.000 2.385 163 V HA 0.391 4.511 4.120 -0.000 0.000 0.277 163 V C -2.649 173.405 176.094 -0.066 0.000 1.012 163 V CA -1.947 60.321 62.300 -0.053 0.000 0.832 163 V CB 1.370 33.154 31.823 -0.065 0.000 1.028 163 V HN 0.753 nan 8.190 nan 0.000 0.436 164 P HA 0.505 nan 4.420 nan 0.000 0.280 164 P C -0.689 176.584 177.300 -0.045 0.000 1.244 164 P CA 0.005 63.062 63.100 -0.072 0.000 0.784 164 P CB 0.953 32.591 31.700 -0.103 0.000 0.913 165 I N 3.195 123.762 120.570 -0.005 0.000 2.582 165 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 165 I C -1.015 175.174 176.117 0.120 0.000 1.066 165 I CA -0.917 60.398 61.300 0.025 0.000 1.053 165 I CB 2.140 40.112 38.000 -0.047 0.000 1.241 165 I HN 0.311 nan 8.210 nan 0.000 0.421 166 Y N 4.716 125.023 120.300 0.012 0.000 2.354 166 Y HA 0.287 4.837 4.550 0.000 0.000 0.330 166 Y C 0.098 176.039 175.900 0.069 0.000 1.011 166 Y CA -0.533 57.588 58.100 0.034 0.000 1.099 166 Y CB 1.354 39.838 38.460 0.040 0.000 1.179 166 Y HN 0.720 nan 8.280 nan 0.000 0.442 167 E N 4.314 124.210 120.200 -0.506 0.000 2.440 167 E HA -0.289 4.061 4.350 -0.000 0.000 0.246 167 E C 0.929 177.469 176.600 -0.100 0.000 1.165 167 E CA 1.156 57.333 56.400 -0.372 0.000 0.726 167 E CB -1.334 28.045 29.700 -0.535 0.000 1.271 167 E HN 1.269 nan 8.360 nan 0.000 0.397 168 G N -1.381 107.345 108.800 -0.123 0.000 2.195 168 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.224 168 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.224 168 G C -0.282 174.242 174.900 -0.627 0.000 0.990 168 G CA 0.184 45.128 45.100 -0.259 0.000 0.639 168 G HN 0.263 nan 8.290 nan 0.000 0.514 169 Y N 0.731 121.038 120.300 0.011 0.000 2.462 169 Y HA 0.714 5.264 4.550 -0.000 0.000 0.346 169 Y C 0.608 176.497 175.900 -0.018 0.000 0.976 169 Y CA -0.488 57.595 58.100 -0.027 0.000 1.044 169 Y CB 1.931 40.345 38.460 -0.076 0.000 1.230 169 Y HN 0.451 nan 8.280 nan 0.000 0.455 170 A N 3.028 125.900 122.820 0.087 0.000 2.425 170 A HA 0.471 4.790 4.320 -0.000 0.000 0.242 170 A C -0.599 177.007 177.584 0.037 0.000 1.077 170 A CA -0.313 51.736 52.037 0.021 0.000 0.781 170 A CB 0.050 19.037 19.000 -0.021 0.000 1.020 170 A HN 0.804 nan 8.150 nan 0.000 0.494 171 L N 3.506 124.701 121.223 -0.048 0.000 2.353 171 L HA 0.260 4.600 4.340 -0.000 0.000 0.269 171 L C -1.461 175.218 176.870 -0.318 0.000 1.085 171 L CA -1.600 53.147 54.840 -0.156 0.000 0.938 171 L CB 1.202 43.115 42.059 -0.243 0.000 1.312 171 L HN 0.574 nan 8.230 nan 0.000 0.429 172 P HA -0.227 nan 4.420 nan 0.000 0.217 172 P C 1.304 178.543 177.300 -0.102 0.000 1.148 172 P CA 1.515 64.577 63.100 -0.063 0.000 0.828 172 P CB -0.170 31.556 31.700 0.042 0.000 0.783 173 H N -0.700 118.369 119.070 -0.003 0.000 2.491 173 H HA 0.204 4.760 4.556 -0.000 0.000 0.290 173 H C 1.313 176.629 175.328 -0.019 0.000 1.050 173 H CA 1.305 57.346 56.048 -0.011 0.000 1.309 173 H CB -0.719 29.034 29.762 -0.016 0.000 1.392 173 H HN 0.103 nan 8.280 nan 0.000 0.554 174 A N 1.267 123.791 122.820 -0.492 0.000 2.348 174 A HA 0.293 4.613 4.320 -0.000 0.000 0.224 174 A C 1.020 178.505 177.584 -0.164 0.000 1.227 174 A CA -0.510 51.366 52.037 -0.269 0.000 0.885 174 A CB -0.079 18.718 19.000 -0.339 0.000 0.933 174 A HN 0.200 nan 8.150 nan 0.000 0.506 175 I N 1.181 121.670 120.570 -0.135 0.000 2.634 175 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 175 I C -0.535 175.575 176.117 -0.012 0.000 1.124 175 I CA -0.132 61.132 61.300 -0.060 0.000 1.417 175 I CB 0.927 38.899 38.000 -0.046 0.000 1.396 175 I HN 0.042 nan 8.210 nan 0.000 0.571 176 L N 6.557 127.789 121.223 0.014 0.000 2.381 176 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 176 L C -0.209 176.681 176.870 0.033 0.000 0.997 176 L CA -0.547 54.299 54.840 0.009 0.000 0.818 176 L CB 1.708 43.747 42.059 -0.034 0.000 1.310 176 L HN 0.565 nan 8.230 nan 0.000 0.416 177 R N 2.720 123.205 120.500 -0.024 0.000 2.514 177 R HA 0.748 5.088 4.340 -0.000 0.000 0.301 177 R C -1.724 174.458 176.300 -0.195 0.000 0.962 177 R CA -0.701 55.282 56.100 -0.195 0.000 0.882 177 R CB 1.569 31.800 30.300 -0.114 0.000 1.143 177 R HN 0.447 nan 8.270 nan 0.000 0.452 178 L N 3.958 125.016 121.223 -0.274 0.000 2.404 178 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 178 L C -1.361 175.389 176.870 -0.201 0.000 0.980 178 L CA -0.312 54.411 54.840 -0.194 0.000 0.836 178 L CB 1.892 43.849 42.059 -0.171 0.000 1.238 178 L HN 0.629 nan 8.230 nan 0.000 0.408 179 D N 6.005 126.313 120.400 -0.154 0.000 2.801 179 D HA 0.249 4.889 4.640 -0.000 0.000 0.232 179 D C -0.620 175.608 176.300 -0.121 0.000 1.128 179 D CA 0.714 54.633 54.000 -0.134 0.000 1.003 179 D CB -0.053 40.685 40.800 -0.104 0.000 1.110 179 D HN 0.419 nan 8.370 nan 0.000 0.477 180 L N 0.570 121.713 121.223 -0.133 0.000 2.446 180 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 180 L C -1.017 175.784 176.870 -0.116 0.000 0.975 180 L CA -0.256 54.508 54.840 -0.125 0.000 0.848 180 L CB 1.054 43.027 42.059 -0.144 0.000 1.225 180 L HN 0.185 nan 8.230 nan 0.000 0.410 181 A N 2.870 125.636 122.820 -0.089 0.000 3.136 181 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 181 A C 0.817 178.384 177.584 -0.028 0.000 1.197 181 A CA 0.143 52.142 52.037 -0.063 0.000 0.640 181 A CB 0.055 19.009 19.000 -0.075 0.000 1.440 181 A HN 0.694 nan 8.150 nan 0.000 0.614 182 G N -0.295 108.497 108.800 -0.013 0.000 2.476 182 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 182 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 182 G C 1.411 176.312 174.900 0.003 0.000 1.164 182 G CA 1.342 46.451 45.100 0.015 0.000 0.768 182 G HN 0.635 nan 8.290 nan 0.000 0.560 183 R N 0.335 120.812 120.500 -0.038 0.000 2.091 183 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 183 R C 2.248 178.535 176.300 -0.021 0.000 1.136 183 R CA 1.618 57.691 56.100 -0.046 0.000 0.959 183 R CB -0.332 29.908 30.300 -0.101 0.000 0.856 183 R HN 0.401 nan 8.270 nan 0.000 0.437 184 D N 0.384 120.768 120.400 -0.027 0.000 2.144 184 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 184 D C 1.880 178.201 176.300 0.034 0.000 0.984 184 D CA 0.932 54.923 54.000 -0.015 0.000 0.834 184 D CB 0.043 40.811 40.800 -0.053 0.000 0.955 184 D HN 0.085 nan 8.370 nan 0.000 0.465 185 L N 1.079 122.332 121.223 0.049 0.000 2.056 185 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 185 L C 2.596 179.533 176.870 0.113 0.000 1.078 185 L CA 1.416 56.324 54.840 0.112 0.000 0.749 185 L CB -1.336 40.804 42.059 0.136 0.000 0.901 185 L HN -0.022 nan 8.230 nan 0.000 0.433 186 T N -0.540 114.054 114.554 0.067 0.000 2.652 186 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 186 T C 1.489 176.206 174.700 0.027 0.000 1.039 186 T CA 1.624 63.741 62.100 0.027 0.000 1.153 186 T CB -0.243 68.630 68.868 0.009 0.000 0.863 186 T HN 0.284 nan 8.240 nan 0.000 0.428 187 D N -0.013 120.415 120.400 0.046 0.000 2.133 187 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 187 D C 1.727 178.089 176.300 0.103 0.000 0.997 187 D CA 1.027 55.062 54.000 0.059 0.000 0.840 187 D CB -0.470 40.361 40.800 0.051 0.000 0.947 187 D HN 0.402 nan 8.370 nan 0.000 0.452 188 Y N 0.738 121.027 120.300 -0.018 0.000 2.181 188 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 188 Y C 2.271 178.155 175.900 -0.027 0.000 1.146 188 Y CA 1.241 59.331 58.100 -0.017 0.000 1.164 188 Y CB -0.481 37.971 38.460 -0.013 0.000 0.982 188 Y HN -0.126 nan 8.280 nan 0.000 0.515 189 M N -0.219 119.327 119.600 -0.089 0.000 2.202 189 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 189 M C 1.991 178.187 176.300 -0.174 0.000 1.063 189 M CA 1.806 56.983 55.300 -0.205 0.000 1.097 189 M CB -0.443 32.069 32.600 -0.148 0.000 1.382 189 M HN 0.359 nan 8.290 nan 0.000 0.413 190 M N -0.755 118.792 119.600 -0.089 0.000 2.086 190 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 190 M C 2.240 178.558 176.300 0.031 0.000 1.067 190 M CA 1.868 57.162 55.300 -0.010 0.000 1.116 190 M CB -0.601 32.026 32.600 0.044 0.000 1.348 190 M HN 0.256 nan 8.290 nan 0.000 0.407 191 K N 1.460 121.853 120.400 -0.013 0.000 2.057 191 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 191 K C 1.733 178.285 176.600 -0.081 0.000 1.049 191 K CA 1.698 57.974 56.287 -0.017 0.000 0.931 191 K CB -0.296 32.218 32.500 0.023 0.000 0.714 191 K HN 0.541 nan 8.250 nan 0.000 0.440 192 I N -1.851 118.586 120.570 -0.221 0.000 2.876 192 I HA -0.081 4.089 4.170 -0.000 0.000 0.264 192 I C 1.828 177.884 176.117 -0.102 0.000 1.204 192 I CA 0.600 61.760 61.300 -0.233 0.000 1.485 192 I CB -0.149 37.582 38.000 -0.449 0.000 1.103 192 I HN 0.032 nan 8.210 nan 0.000 0.446 193 L N 1.017 122.223 121.223 -0.028 0.000 2.156 193 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 193 L C 2.628 179.643 176.870 0.240 0.000 1.095 193 L CA 1.406 56.338 54.840 0.154 0.000 0.770 193 L CB -0.640 41.523 42.059 0.173 0.000 0.914 193 L HN 0.295 nan 8.230 nan 0.000 0.439 194 T N -0.613 114.049 114.554 0.179 0.000 2.701 194 T HA -0.196 4.154 4.350 -0.000 0.000 0.263 194 T C 1.662 176.376 174.700 0.025 0.000 1.040 194 T CA 1.320 63.494 62.100 0.123 0.000 1.147 194 T CB -0.150 68.775 68.868 0.095 0.000 0.865 194 T HN 0.361 nan 8.240 nan 0.000 0.426 195 E N 0.572 120.768 120.200 -0.007 0.000 2.219 195 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 195 E C 2.355 178.915 176.600 -0.066 0.000 0.998 195 E CA 0.704 57.079 56.400 -0.041 0.000 0.818 195 E CB -0.126 29.541 29.700 -0.055 0.000 0.741 195 E HN 0.300 nan 8.360 nan 0.000 0.477 196 R N -0.615 119.845 120.500 -0.067 0.000 2.120 196 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 196 R C 1.274 177.433 176.300 -0.234 0.000 1.123 196 R CA 1.399 57.424 56.100 -0.125 0.000 0.975 196 R CB 0.156 30.396 30.300 -0.100 0.000 0.866 196 R HN 0.312 nan 8.270 nan 0.000 0.446 197 G N -2.589 106.064 108.800 -0.245 0.000 2.613 197 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.199 197 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.199 197 G C -0.191 174.540 174.900 -0.281 0.000 0.991 197 G CA -0.483 44.446 45.100 -0.285 0.000 0.756 197 G HN 0.238 nan 8.290 nan 0.000 0.515 198 Y N 0.601 120.898 120.300 -0.004 0.000 2.453 198 Y HA 0.726 5.276 4.550 -0.000 0.000 0.344 198 Y C 0.941 176.747 175.900 -0.156 0.000 1.323 198 Y CA -0.284 57.766 58.100 -0.082 0.000 1.526 198 Y CB 1.548 40.003 38.460 -0.007 0.000 1.603 198 Y HN 0.084 nan 8.280 nan 0.000 0.563 199 S N 0.776 116.357 115.700 -0.198 0.000 2.746 199 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 199 S C -1.758 172.595 174.600 -0.411 0.000 1.172 199 S CA -0.526 57.552 58.200 -0.202 0.000 1.116 199 S CB -0.520 62.598 63.200 -0.136 0.000 1.057 199 S HN 0.448 nan 8.310 nan 0.000 0.483 200 F N 3.152 123.129 119.950 0.045 0.000 2.513 200 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 200 F C 1.312 177.121 175.800 0.016 0.000 1.118 200 F CA -0.560 57.454 58.000 0.022 0.000 1.037 200 F CB 2.110 41.115 39.000 0.008 0.000 1.276 200 F HN 0.640 nan 8.300 nan 0.000 0.446 201 T N -3.321 111.319 114.554 0.143 0.000 3.074 201 T HA 0.098 4.448 4.350 -0.000 0.000 0.258 201 T C 0.707 175.451 174.700 0.074 0.000 0.891 201 T CA 0.401 62.556 62.100 0.091 0.000 0.867 201 T CB -0.029 68.869 68.868 0.050 0.000 1.261 201 T HN 0.409 nan 8.240 nan 0.000 0.537 202 T N 0.153 114.752 114.554 0.075 0.000 2.824 202 T HA 0.419 4.769 4.350 -0.000 0.000 0.277 202 T C 1.346 176.086 174.700 0.067 0.000 0.975 202 T CA 0.198 62.334 62.100 0.059 0.000 0.966 202 T CB 0.882 69.777 68.868 0.046 0.000 1.054 202 T HN -0.003 nan 8.240 nan 0.000 0.533 203 T N 1.224 115.809 114.554 0.052 0.000 2.652 203 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 203 T C 2.405 177.139 174.700 0.057 0.000 1.039 203 T CA 1.645 63.776 62.100 0.051 0.000 1.153 203 T CB -1.003 67.888 68.868 0.039 0.000 0.863 203 T HN 0.801 nan 8.240 nan 0.000 0.428 204 A N 1.223 124.076 122.820 0.055 0.000 1.978 204 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 204 A C 2.166 179.805 177.584 0.092 0.000 1.170 204 A CA 1.871 53.944 52.037 0.062 0.000 0.636 204 A CB -0.571 18.461 19.000 0.052 0.000 0.810 204 A HN 0.592 nan 8.150 nan 0.000 0.448 205 E N -0.968 119.302 120.200 0.118 0.000 2.106 205 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 205 E C 2.261 178.948 176.600 0.145 0.000 0.984 205 E CA 1.001 57.525 56.400 0.206 0.000 0.806 205 E CB -0.136 29.724 29.700 0.265 0.000 0.750 205 E HN 0.632 nan 8.360 nan 0.000 0.458 206 R N 0.994 121.551 120.500 0.094 0.000 2.105 206 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 206 R C 1.761 178.075 176.300 0.023 0.000 1.135 206 R CA 1.395 57.524 56.100 0.047 0.000 0.967 206 R CB 0.067 30.397 30.300 0.050 0.000 0.861 206 R HN 0.072 nan 8.270 nan 0.000 0.442 207 E N 0.660 120.886 120.200 0.043 0.000 2.110 207 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 207 E C 2.076 178.692 176.600 0.026 0.000 0.988 207 E CA 1.223 57.645 56.400 0.036 0.000 0.804 207 E CB -0.196 29.533 29.700 0.048 0.000 0.745 207 E HN 0.512 nan 8.360 nan 0.000 0.458 208 I N 0.662 121.257 120.570 0.042 0.000 2.315 208 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 208 I C 2.321 178.352 176.117 -0.143 0.000 1.117 208 I CA 0.625 61.946 61.300 0.035 0.000 1.404 208 I CB -0.160 37.921 38.000 0.135 0.000 1.071 208 I HN -0.084 nan 8.210 nan 0.000 0.419 209 V N 0.698 120.492 119.914 -0.200 0.000 2.548 209 V HA -0.190 3.929 4.120 -0.000 0.000 0.249 209 V C 2.583 178.552 176.094 -0.208 0.000 1.055 209 V CA 1.440 63.532 62.300 -0.347 0.000 1.065 209 V CB -0.749 30.863 31.823 -0.352 0.000 0.681 209 V HN 0.394 nan 8.190 nan 0.000 0.462 210 R N 0.370 120.807 120.500 -0.105 0.000 2.105 210 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 210 R C 2.042 178.304 176.300 -0.064 0.000 1.135 210 R CA 2.291 58.356 56.100 -0.057 0.000 0.967 210 R CB -0.309 29.981 30.300 -0.017 0.000 0.861 210 R HN 0.615 nan 8.270 nan 0.000 0.442 211 D N -0.238 120.124 120.400 -0.064 0.000 2.149 211 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 211 D C 1.866 178.096 176.300 -0.117 0.000 0.972 211 D CA 0.950 54.934 54.000 -0.028 0.000 0.835 211 D CB 0.091 40.936 40.800 0.074 0.000 0.966 211 D HN 0.280 nan 8.370 nan 0.000 0.476 212 I N 0.367 120.730 120.570 -0.346 0.000 2.226 212 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 212 I C 2.472 178.477 176.117 -0.187 0.000 1.100 212 I CA 0.957 61.962 61.300 -0.491 0.000 1.374 212 I CB -0.314 37.250 38.000 -0.727 0.000 1.057 212 I HN 0.054 nan 8.210 nan 0.000 0.413 213 K N 1.379 121.706 120.400 -0.120 0.000 2.063 213 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 213 K C 1.882 178.518 176.600 0.060 0.000 1.048 213 K CA 1.827 58.134 56.287 0.032 0.000 0.928 213 K CB -0.058 32.478 32.500 0.061 0.000 0.713 213 K HN 0.371 nan 8.250 nan 0.000 0.442 214 E N -0.109 120.076 120.200 -0.025 0.000 2.150 214 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 214 E C 1.960 178.554 176.600 -0.011 0.000 0.985 214 E CA 0.806 57.168 56.400 -0.064 0.000 0.814 214 E CB 0.220 29.880 29.700 -0.065 0.000 0.752 214 E HN 0.212 nan 8.360 nan 0.000 0.466 215 K N 0.027 120.445 120.400 0.030 0.000 2.202 215 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 215 K C 1.869 178.535 176.600 0.109 0.000 1.051 215 K CA 0.587 56.919 56.287 0.075 0.000 0.977 215 K CB 0.426 33.005 32.500 0.132 0.000 0.792 215 K HN 0.156 nan 8.250 nan 0.000 0.469 216 L N 0.215 121.503 121.223 0.109 0.000 2.781 216 L HA 0.281 4.621 4.340 -0.000 0.000 0.245 216 L C 0.744 177.773 176.870 0.266 0.000 1.118 216 L CA -0.304 54.638 54.840 0.170 0.000 0.918 216 L CB 0.518 42.654 42.059 0.129 0.000 1.246 216 L HN -0.120 nan 8.230 nan 0.000 0.526 217 A N 0.465 123.444 122.820 0.265 0.000 2.366 217 A HA 0.466 4.786 4.320 -0.000 0.000 0.249 217 A C -0.783 177.099 177.584 0.497 0.000 1.084 217 A CA 0.141 52.370 52.037 0.321 0.000 0.794 217 A CB 0.051 19.244 19.000 0.322 0.000 1.034 217 A HN 0.327 nan 8.150 nan 0.000 0.491 218 Y N -2.157 118.292 120.300 0.248 0.000 2.656 218 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 218 Y C -1.144 174.839 175.900 0.137 0.000 1.179 218 Y CA -1.462 56.781 58.100 0.237 0.000 1.050 218 Y CB 0.735 39.311 38.460 0.194 0.000 1.308 218 Y HN 0.390 nan 8.280 nan 0.000 0.456 219 V N 2.832 122.849 119.914 0.172 0.000 2.407 219 V HA 0.705 4.825 4.120 -0.000 0.000 0.278 219 V C 0.453 176.604 176.094 0.094 0.000 1.037 219 V CA -0.264 62.056 62.300 0.033 0.000 0.900 219 V CB 0.692 32.565 31.823 0.082 0.000 0.983 219 V HN 1.005 nan 8.190 nan 0.000 0.459 220 A N 4.166 126.968 122.820 -0.029 0.000 2.388 220 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 220 A C 0.825 178.361 177.584 -0.080 0.000 1.095 220 A CA -0.305 51.709 52.037 -0.039 0.000 0.791 220 A CB 0.466 19.335 19.000 -0.218 0.000 1.029 220 A HN 0.857 nan 8.150 nan 0.000 0.489 221 L N 0.757 121.944 121.223 -0.060 0.000 2.109 221 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 221 L C 0.368 177.173 176.870 -0.109 0.000 1.086 221 L CA 1.939 56.723 54.840 -0.094 0.000 0.760 221 L CB -0.049 41.977 42.059 -0.055 0.000 0.910 221 L HN 0.728 nan 8.230 nan 0.000 0.437 222 D N -1.439 118.909 120.400 -0.088 0.000 2.446 222 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 222 D C 0.767 177.033 176.300 -0.056 0.000 1.137 222 D CA -0.476 53.484 54.000 -0.066 0.000 0.890 222 D CB 0.548 41.308 40.800 -0.066 0.000 1.071 222 D HN 0.089 nan 8.370 nan 0.000 0.528 223 F N 3.667 123.538 119.950 -0.131 0.000 2.095 223 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 223 F C 1.761 177.558 175.800 -0.004 0.000 1.104 223 F CA 1.604 59.566 58.000 -0.064 0.000 1.232 223 F CB 0.371 39.370 39.000 -0.002 0.000 0.987 223 F HN 0.358 nan 8.300 nan 0.000 0.475 224 E N 0.373 120.497 120.200 -0.126 0.000 2.072 224 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 224 E C 2.400 178.892 176.600 -0.180 0.000 0.985 224 E CA 1.137 57.422 56.400 -0.191 0.000 0.801 224 E CB -0.853 28.826 29.700 -0.035 0.000 0.750 224 E HN 0.465 nan 8.360 nan 0.000 0.452 225 A N 1.514 124.256 122.820 -0.130 0.000 2.067 225 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 225 A C 1.991 179.493 177.584 -0.137 0.000 1.158 225 A CA 1.019 52.993 52.037 -0.104 0.000 0.661 225 A CB -0.157 18.799 19.000 -0.074 0.000 0.801 225 A HN 0.050 nan 8.150 nan 0.000 0.452 226 E N -0.560 119.478 120.200 -0.270 0.000 2.051 226 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 226 E C 2.005 178.507 176.600 -0.163 0.000 0.979 226 E CA 0.806 56.968 56.400 -0.396 0.000 0.803 226 E CB -0.337 28.706 29.700 -1.096 0.000 0.761 226 E HN 0.484 nan 8.360 nan 0.000 0.451 227 M N 0.963 120.475 119.600 -0.146 0.000 2.144 227 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 227 M C 1.940 178.282 176.300 0.071 0.000 1.067 227 M CA 1.452 56.764 55.300 0.019 0.000 1.095 227 M CB -0.780 31.695 32.600 -0.208 0.000 1.365 227 M HN 0.028 nan 8.290 nan 0.000 0.406 228 K N -0.197 120.209 120.400 0.010 0.000 2.007 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 228 K C 2.143 178.789 176.600 0.078 0.000 1.047 228 K CA 1.321 57.625 56.287 0.029 0.000 0.937 228 K CB -0.309 32.186 32.500 -0.009 0.000 0.718 228 K HN 0.280 nan 8.250 nan 0.000 0.438 229 A N 0.888 123.764 122.820 0.093 0.000 1.948 229 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 229 A C 1.915 179.588 177.584 0.149 0.000 1.177 229 A CA 1.529 53.627 52.037 0.102 0.000 0.636 229 A CB -0.735 18.321 19.000 0.095 0.000 0.815 229 A HN 0.285 nan 8.150 nan 0.000 0.449 230 Y N -0.573 119.765 120.300 0.064 0.000 2.286 230 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 230 Y C 2.811 178.746 175.900 0.058 0.000 1.124 230 Y CA 0.398 58.559 58.100 0.102 0.000 1.178 230 Y CB -0.554 38.031 38.460 0.207 0.000 1.010 230 Y HN 0.312 nan 8.280 nan 0.000 0.536 231 A N -1.348 121.585 122.820 0.188 0.000 2.121 231 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 231 A C 2.192 179.809 177.584 0.055 0.000 1.154 231 A CA 1.902 53.998 52.037 0.097 0.000 0.679 231 A CB -0.498 18.539 19.000 0.061 0.000 0.795 231 A HN 0.374 nan 8.150 nan 0.000 0.458 232 S N -1.582 114.145 115.700 0.046 0.000 2.527 232 S HA 0.163 4.633 4.470 -0.000 0.000 0.225 232 S C 1.143 175.744 174.600 0.001 0.000 1.046 232 S CA 0.462 58.673 58.200 0.018 0.000 0.929 232 S CB -0.089 63.118 63.200 0.011 0.000 0.851 232 S HN 0.482 nan 8.310 nan 0.000 0.565 233 S N 0.081 115.772 115.700 -0.016 0.000 2.718 233 S HA 0.541 5.011 4.470 -0.000 0.000 0.300 233 S C 0.592 175.140 174.600 -0.087 0.000 1.117 233 S CA -0.526 57.645 58.200 -0.049 0.000 1.002 233 S CB 1.704 64.865 63.200 -0.065 0.000 1.092 233 S HN 0.142 nan 8.310 nan 0.000 0.542 234 S N 1.118 116.765 115.700 -0.088 0.000 2.540 234 S HA 0.295 4.765 4.470 -0.000 0.000 0.222 234 S C 1.692 176.211 174.600 -0.135 0.000 1.008 234 S CA 0.457 58.599 58.200 -0.097 0.000 0.939 234 S CB -0.431 62.745 63.200 -0.039 0.000 0.865 234 S HN 0.814 nan 8.310 nan 0.000 0.499 235 A N 1.223 123.961 122.820 -0.136 0.000 2.042 235 A HA -0.014 4.306 4.320 -0.000 0.000 0.222 235 A C 1.559 179.057 177.584 -0.144 0.000 1.167 235 A CA 1.334 53.302 52.037 -0.116 0.000 0.649 235 A CB -0.472 18.470 19.000 -0.098 0.000 0.809 235 A HN 0.583 nan 8.150 nan 0.000 0.457 236 L N -0.724 120.330 121.223 -0.282 0.000 2.769 236 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 236 L C 0.152 176.972 176.870 -0.082 0.000 1.163 236 L CA -0.404 54.306 54.840 -0.216 0.000 0.962 236 L CB 0.110 42.018 42.059 -0.252 0.000 1.258 236 L HN 0.308 nan 8.230 nan 0.000 0.513 237 E N 1.097 121.247 120.200 -0.084 0.000 2.390 237 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 237 E C -0.259 176.409 176.600 0.113 0.000 1.076 237 E CA 0.045 56.499 56.400 0.091 0.000 0.905 237 E CB 0.877 30.619 29.700 0.068 0.000 0.984 237 E HN -0.049 nan 8.360 nan 0.000 0.427 238 K N 0.825 121.320 120.400 0.157 0.000 2.385 238 K HA 0.434 4.754 4.320 -0.000 0.000 0.248 238 K C -0.859 175.825 176.600 0.140 0.000 0.955 238 K CA -0.731 55.638 56.287 0.138 0.000 0.816 238 K CB 2.194 34.790 32.500 0.161 0.000 1.250 238 K HN 0.354 nan 8.250 nan 0.000 0.434 239 S N 0.857 116.630 115.700 0.123 0.000 2.578 239 S HA 0.470 4.940 4.470 -0.000 0.000 0.283 239 S C -1.041 173.663 174.600 0.174 0.000 1.195 239 S CA -0.615 57.660 58.200 0.125 0.000 1.050 239 S CB 0.665 63.911 63.200 0.077 0.000 1.012 239 S HN 0.537 nan 8.310 nan 0.000 0.511 240 Y N 1.176 121.487 120.300 0.019 0.000 2.421 240 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 240 Y C -0.634 175.265 175.900 -0.002 0.000 0.996 240 Y CA -0.645 57.458 58.100 0.005 0.000 1.046 240 Y CB 1.221 39.675 38.460 -0.011 0.000 1.226 240 Y HN 0.722 nan 8.280 nan 0.000 0.445 241 E N 6.481 126.365 120.200 -0.528 0.000 2.167 241 E HA 0.395 4.745 4.350 -0.000 0.000 0.284 241 E C -1.176 175.158 176.600 -0.444 0.000 1.016 241 E CA -0.479 55.707 56.400 -0.357 0.000 0.817 241 E CB 0.741 30.288 29.700 -0.255 0.000 1.080 241 E HN 0.750 nan 8.360 nan 0.000 0.397 242 L N 5.745 126.894 121.223 -0.122 0.000 2.466 242 L HA 0.214 4.554 4.340 -0.000 0.000 0.257 242 L C -1.467 175.387 176.870 -0.027 0.000 1.189 242 L CA -1.767 53.082 54.840 0.014 0.000 0.813 242 L CB 0.277 42.396 42.059 0.100 0.000 1.118 242 L HN 0.576 nan 8.230 nan 0.000 0.471 243 P HA -0.176 nan 4.420 nan 0.000 0.220 243 P C 0.354 177.653 177.300 -0.002 0.000 1.144 243 P CA 1.111 64.214 63.100 0.005 0.000 0.800 243 P CB -0.025 31.696 31.700 0.035 0.000 0.772 244 D N -2.988 117.413 120.400 0.002 0.000 2.349 244 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 244 D C 1.491 177.785 176.300 -0.010 0.000 1.063 244 D CA 0.576 54.575 54.000 -0.002 0.000 0.847 244 D CB -0.570 40.232 40.800 0.004 0.000 0.933 244 D HN 0.212 nan 8.370 nan 0.000 0.513 245 G N -0.200 108.587 108.800 -0.022 0.000 2.232 245 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.226 245 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.226 245 G C 0.175 175.063 174.900 -0.019 0.000 0.996 245 G CA -0.104 44.981 45.100 -0.026 0.000 0.626 245 G HN 0.423 nan 8.290 nan 0.000 0.509 246 Q N 0.343 120.137 119.800 -0.009 0.000 2.349 246 Q HA 0.420 4.760 4.340 -0.000 0.000 0.287 246 Q C -0.107 175.891 176.000 -0.004 0.000 1.044 246 Q CA 0.327 56.130 55.803 -0.000 0.000 0.918 246 Q CB 1.693 30.432 28.738 0.003 0.000 1.242 246 Q HN 0.231 nan 8.270 nan 0.000 0.405 247 V N 5.049 124.968 119.914 0.008 0.000 2.384 247 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 247 V C 0.093 176.210 176.094 0.038 0.000 1.020 247 V CA -0.502 61.807 62.300 0.016 0.000 0.850 247 V CB 0.912 32.745 31.823 0.016 0.000 0.987 247 V HN 0.596 nan 8.190 nan 0.000 0.436 248 I N 1.828 122.418 120.570 0.034 0.000 2.947 248 I HA 0.790 4.960 4.170 -0.000 0.000 0.314 248 I C -0.097 176.088 176.117 0.114 0.000 1.028 248 I CA -0.335 60.951 61.300 -0.024 0.000 1.077 248 I CB 2.311 40.048 38.000 -0.439 0.000 1.274 248 I HN 0.401 nan 8.210 nan 0.000 0.485 249 T N 4.657 119.350 114.554 0.231 0.000 2.807 249 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 249 T C -0.284 174.574 174.700 0.264 0.000 0.993 249 T CA -0.330 61.904 62.100 0.224 0.000 0.970 249 T CB 1.300 70.291 68.868 0.204 0.000 0.950 249 T HN 0.293 nan 8.240 nan 0.000 0.441 250 I N 2.948 123.636 120.570 0.196 0.000 2.354 250 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 250 I C 0.937 177.179 176.117 0.207 0.000 0.989 250 I CA -0.365 61.038 61.300 0.173 0.000 1.188 250 I CB 0.984 39.050 38.000 0.109 0.000 1.342 250 I HN 0.787 nan 8.210 nan 0.000 0.457 251 G N 5.001 113.919 108.800 0.196 0.000 3.441 251 G HA2 0.020 3.980 3.960 -0.000 0.000 0.195 251 G HA3 0.020 3.980 3.960 -0.000 0.000 0.195 251 G C 0.750 175.799 174.900 0.249 0.000 1.633 251 G CA 0.014 45.308 45.100 0.323 0.000 0.895 251 G HN 0.594 nan 8.290 nan 0.000 0.654 252 N N 0.772 119.468 118.700 -0.006 0.000 2.573 252 N HA -0.013 4.727 4.740 -0.000 0.000 0.187 252 N C 1.325 176.336 175.510 -0.830 0.000 1.107 252 N CA 1.243 53.842 53.050 -0.751 0.000 0.918 252 N CB -0.129 37.943 38.487 -0.692 0.000 0.966 252 N HN 0.431 nan 8.380 nan 0.000 0.448 253 E N 0.696 120.670 120.200 -0.377 0.000 2.204 253 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 253 E C 1.754 178.167 176.600 -0.310 0.000 0.990 253 E CA 0.675 56.881 56.400 -0.324 0.000 0.821 253 E CB -0.126 29.462 29.700 -0.187 0.000 0.750 253 E HN 0.437 nan 8.360 nan 0.000 0.477 254 R N -0.328 120.035 120.500 -0.228 0.000 2.096 254 R HA -0.175 4.164 4.340 -0.000 0.000 0.240 254 R C 1.952 178.086 176.300 -0.276 0.000 1.139 254 R CA 1.975 58.027 56.100 -0.079 0.000 0.952 254 R CB -0.380 30.071 30.300 0.253 0.000 0.854 254 R HN 0.417 nan 8.270 nan 0.000 0.436 255 F N -1.816 117.855 119.950 -0.465 0.000 2.694 255 F HA 0.343 4.870 4.527 -0.000 0.000 0.292 255 F C 1.783 177.481 175.800 -0.169 0.000 1.121 255 F CA -0.471 57.203 58.000 -0.543 0.000 1.352 255 F CB -0.159 38.336 39.000 -0.842 0.000 1.107 255 F HN -0.309 nan 8.300 nan 0.000 0.597 256 R N 0.452 120.678 120.500 -0.458 0.000 2.115 256 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 256 R C 2.355 178.722 176.300 0.112 0.000 1.111 256 R CA 1.370 57.458 56.100 -0.021 0.000 0.976 256 R CB -1.048 29.179 30.300 -0.122 0.000 0.870 256 R HN 0.581 nan 8.270 nan 0.000 0.445 257 C N 1.922 121.181 119.300 -0.068 0.000 2.418 257 C HA -0.026 4.434 4.460 -0.000 0.000 0.280 257 C C -0.502 174.469 174.990 -0.031 0.000 1.223 257 C CA 0.779 59.827 59.018 0.048 0.000 1.736 257 C CB -1.086 26.614 27.740 -0.065 0.000 2.056 257 C HN 0.271 nan 8.230 nan 0.000 0.459 258 P HA -0.061 nan 4.420 nan 0.000 0.230 258 P C 1.131 178.268 177.300 -0.272 0.000 1.158 258 P CA 1.584 64.339 63.100 -0.575 0.000 0.769 258 P CB -0.338 30.571 31.700 -1.318 0.000 0.807 259 E N 1.408 121.498 120.200 -0.184 0.000 2.160 259 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 259 E C 2.018 178.346 176.600 -0.453 0.000 0.991 259 E CA 1.466 57.699 56.400 -0.279 0.000 0.810 259 E CB -1.197 28.214 29.700 -0.482 0.000 0.742 259 E HN 0.138 nan 8.360 nan 0.000 0.466 260 A N 0.173 122.763 122.820 -0.383 0.000 2.131 260 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 260 A C 2.140 179.493 177.584 -0.384 0.000 1.158 260 A CA 1.197 52.950 52.037 -0.473 0.000 0.665 260 A CB -0.644 18.126 19.000 -0.382 0.000 0.795 260 A HN 0.364 nan 8.150 nan 0.000 0.460 261 L N -2.340 118.674 121.223 -0.349 0.000 2.093 261 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 261 L C 2.083 178.620 176.870 -0.555 0.000 1.085 261 L CA 1.181 55.749 54.840 -0.454 0.000 0.755 261 L CB -0.385 41.325 42.059 -0.582 0.000 0.904 261 L HN 0.457 nan 8.230 nan 0.000 0.435 262 F N -0.967 118.821 119.950 -0.269 0.000 2.619 262 F HA 0.074 4.601 4.527 -0.000 0.000 0.293 262 F C 0.966 176.615 175.800 -0.252 0.000 1.119 262 F CA 0.175 58.032 58.000 -0.238 0.000 1.445 262 F CB 0.189 38.934 39.000 -0.424 0.000 1.119 262 F HN 0.007 nan 8.300 nan 0.000 0.573 263 Q N 0.522 120.112 119.800 -0.350 0.000 2.932 263 Q HA 0.204 4.544 4.340 -0.000 0.000 0.248 263 Q C -2.196 173.537 176.000 -0.444 0.000 0.982 263 Q CA -1.587 53.931 55.803 -0.475 0.000 0.730 263 Q CB 1.309 29.495 28.738 -0.921 0.000 1.249 263 Q HN 0.024 nan 8.270 nan 0.000 0.476 264 P HA -0.189 nan 4.420 nan 0.000 0.225 264 P C 1.347 178.575 177.300 -0.120 0.000 1.148 264 P CA 1.177 64.161 63.100 -0.193 0.000 0.779 264 P CB 0.262 31.874 31.700 -0.146 0.000 0.780 265 S N -1.461 114.204 115.700 -0.057 0.000 2.419 265 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 265 S C 1.840 176.503 174.600 0.105 0.000 1.016 265 S CA 0.801 59.020 58.200 0.031 0.000 0.974 265 S CB -1.910 61.336 63.200 0.076 0.000 0.786 265 S HN 0.172 nan 8.310 nan 0.000 0.492 266 F N 1.285 121.110 119.950 -0.207 0.000 2.307 266 F HA 0.039 4.566 4.527 -0.000 0.000 0.301 266 F C 1.605 177.159 175.800 -0.410 0.000 1.076 266 F CA 0.512 58.333 58.000 -0.297 0.000 1.383 266 F CB -0.202 38.535 39.000 -0.439 0.000 1.055 266 F HN 0.234 nan 8.300 nan 0.000 0.526 267 L N -0.551 120.570 121.223 -0.170 0.000 2.769 267 L HA 0.333 4.673 4.340 -0.000 0.000 0.240 267 L C 1.390 178.211 176.870 -0.083 0.000 1.163 267 L CA 0.265 54.991 54.840 -0.190 0.000 0.962 267 L CB -0.071 41.860 42.059 -0.214 0.000 1.258 267 L HN 0.237 nan 8.230 nan 0.000 0.513 268 G N 0.711 109.483 108.800 -0.047 0.000 2.160 268 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 268 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 268 G C 0.129 175.007 174.900 -0.036 0.000 1.008 268 G CA 0.121 45.205 45.100 -0.027 0.000 0.724 268 G HN 0.299 nan 8.290 nan 0.000 0.514 269 M N -0.048 119.521 119.600 -0.052 0.000 2.264 269 M HA 0.335 4.815 4.480 -0.000 0.000 0.352 269 M C 1.205 177.477 176.300 -0.047 0.000 1.173 269 M CA -0.457 54.809 55.300 -0.057 0.000 1.075 269 M CB 1.066 33.617 32.600 -0.081 0.000 1.621 269 M HN 0.154 nan 8.290 nan 0.000 0.457 270 E N 0.658 120.834 120.200 -0.040 0.000 2.502 270 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 270 E C 0.459 177.034 176.600 -0.042 0.000 1.062 270 E CA 0.004 56.384 56.400 -0.033 0.000 0.867 270 E CB 0.146 29.831 29.700 -0.026 0.000 0.888 270 E HN 0.721 nan 8.360 nan 0.000 0.510 271 S N 0.697 116.362 115.700 -0.057 0.000 2.608 271 S HA 0.430 4.900 4.470 -0.000 0.000 0.261 271 S C 0.410 174.966 174.600 -0.073 0.000 1.314 271 S CA -0.675 57.486 58.200 -0.066 0.000 0.992 271 S CB 1.454 64.606 63.200 -0.081 0.000 0.935 271 S HN 0.134 nan 8.310 nan 0.000 0.564 272 A N 0.975 123.747 122.820 -0.080 0.000 2.425 272 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 272 A C 0.918 178.429 177.584 -0.123 0.000 1.077 272 A CA -0.113 51.862 52.037 -0.103 0.000 0.781 272 A CB -0.761 18.170 19.000 -0.114 0.000 1.020 272 A HN 1.271 nan 8.150 nan 0.000 0.494 273 G N -0.520 108.206 108.800 -0.123 0.000 2.621 273 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 273 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 273 G C 1.029 175.853 174.900 -0.126 0.000 1.236 273 G CA -0.042 45.013 45.100 -0.074 0.000 0.958 273 G HN 1.168 nan 8.290 nan 0.000 0.512 274 I N -1.680 118.801 120.570 -0.147 0.000 2.264 274 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 274 I C 2.382 178.489 176.117 -0.016 0.000 1.111 274 I CA 1.925 63.133 61.300 -0.154 0.000 1.382 274 I CB -0.655 37.175 38.000 -0.283 0.000 1.060 274 I HN 0.614 nan 8.210 nan 0.000 0.418 275 H N 1.417 120.468 119.070 -0.033 0.000 2.353 275 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 275 H C 1.885 177.273 175.328 0.101 0.000 1.090 275 H CA 2.016 58.128 56.048 0.105 0.000 1.327 275 H CB -0.909 28.987 29.762 0.223 0.000 1.383 275 H HN 0.619 nan 8.280 nan 0.000 0.508 276 E N 0.825 120.654 120.200 -0.617 0.000 2.158 276 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 276 E C 1.778 178.321 176.600 -0.094 0.000 0.982 276 E CA 1.162 57.359 56.400 -0.339 0.000 0.823 276 E CB 0.203 29.620 29.700 -0.472 0.000 0.766 276 E HN 0.459 nan 8.360 nan 0.000 0.468 277 T N -0.095 114.385 114.554 -0.123 0.000 2.777 277 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 277 T C 1.825 176.501 174.700 -0.041 0.000 1.040 277 T CA 1.643 63.699 62.100 -0.073 0.000 1.141 277 T CB -0.478 68.336 68.868 -0.091 0.000 0.868 277 T HN 0.210 nan 8.240 nan 0.000 0.444 278 T N 1.179 115.724 114.554 -0.015 0.000 2.684 278 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 278 T C 1.615 176.310 174.700 -0.009 0.000 1.036 278 T CA 1.468 63.566 62.100 -0.003 0.000 1.148 278 T CB -0.578 68.317 68.868 0.045 0.000 0.863 278 T HN 0.454 nan 8.240 nan 0.000 0.436 279 Y N 2.442 122.707 120.300 -0.057 0.000 2.081 279 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 279 Y C 2.081 177.941 175.900 -0.065 0.000 1.163 279 Y CA 1.631 59.705 58.100 -0.044 0.000 1.135 279 Y CB -0.823 37.644 38.460 0.013 0.000 0.970 279 Y HN 0.309 nan 8.280 nan 0.000 0.498 280 N N -0.859 117.770 118.700 -0.117 0.000 2.120 280 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 280 N C 1.963 177.355 175.510 -0.196 0.000 1.024 280 N CA 1.300 54.241 53.050 -0.181 0.000 0.852 280 N CB -0.285 38.168 38.487 -0.056 0.000 1.003 280 N HN 0.219 nan 8.380 nan 0.000 0.424 281 S N 0.938 116.548 115.700 -0.150 0.000 2.359 281 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 281 S C 1.982 176.464 174.600 -0.196 0.000 1.035 281 S CA 0.810 58.923 58.200 -0.146 0.000 1.018 281 S CB -0.242 62.890 63.200 -0.114 0.000 0.876 281 S HN 0.237 nan 8.310 nan 0.000 0.448 282 I N 1.410 121.823 120.570 -0.261 0.000 2.151 282 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 282 I C 2.190 178.130 176.117 -0.295 0.000 1.080 282 I CA 1.106 62.211 61.300 -0.325 0.000 1.339 282 I CB -0.331 37.353 38.000 -0.527 0.000 1.039 282 I HN 0.305 nan 8.210 nan 0.000 0.409 283 M N 0.174 119.548 119.600 -0.378 0.000 2.460 283 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 283 M C 1.888 178.090 176.300 -0.164 0.000 1.071 283 M CA 1.469 56.588 55.300 -0.302 0.000 1.096 283 M CB -1.001 31.340 32.600 -0.430 0.000 1.408 283 M HN 0.197 nan 8.290 nan 0.000 0.463 284 K N -0.903 119.417 120.400 -0.133 0.000 2.459 284 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 284 K C 0.569 177.172 176.600 0.005 0.000 1.030 284 K CA -0.025 56.234 56.287 -0.047 0.000 1.026 284 K CB 0.161 32.642 32.500 -0.031 0.000 0.809 284 K HN 0.278 nan 8.250 nan 0.000 0.504 285 C N 1.279 120.552 119.300 -0.045 0.000 2.347 285 C HA 0.156 4.616 4.460 -0.000 0.000 0.366 285 C C 0.469 175.443 174.990 -0.026 0.000 1.241 285 C CA -1.392 57.622 59.018 -0.007 0.000 2.360 285 C CB 0.827 28.527 27.740 -0.066 0.000 2.290 285 C HN 0.419 nan 8.230 nan 0.000 0.587 286 D N 0.620 120.999 120.400 -0.034 0.000 2.533 286 D HA -0.050 4.590 4.640 -0.000 0.000 0.236 286 D C 1.001 177.270 176.300 -0.053 0.000 1.137 286 D CA 0.283 54.248 54.000 -0.059 0.000 0.867 286 D CB 0.822 41.563 40.800 -0.099 0.000 1.170 286 D HN 0.348 nan 8.370 nan 0.000 0.474 287 V N 3.745 123.639 119.914 -0.033 0.000 2.380 287 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 287 V C 1.236 177.328 176.094 -0.002 0.000 1.063 287 V CA 2.349 64.644 62.300 -0.009 0.000 1.055 287 V CB -0.339 31.485 31.823 0.002 0.000 0.657 287 V HN 0.597 nan 8.190 nan 0.000 0.455 288 D N -0.017 120.371 120.400 -0.020 0.000 2.310 288 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 288 D C 1.673 177.969 176.300 -0.006 0.000 0.965 288 D CA 1.685 55.680 54.000 -0.009 0.000 0.879 288 D CB -0.121 40.666 40.800 -0.020 0.000 0.921 288 D HN 0.787 nan 8.370 nan 0.000 0.510 289 I N -2.933 117.613 120.570 -0.041 0.000 3.956 289 I HA 0.217 4.387 4.170 -0.000 0.000 0.333 289 I C 1.705 177.839 176.117 0.029 0.000 1.302 289 I CA -0.252 61.045 61.300 -0.005 0.000 1.122 289 I CB 0.266 38.209 38.000 -0.095 0.000 1.013 289 I HN -0.298 nan 8.210 nan 0.000 0.405 290 R N 1.862 122.376 120.500 0.023 0.000 2.120 290 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 290 R C 2.137 178.531 176.300 0.156 0.000 1.123 290 R CA 1.523 57.640 56.100 0.029 0.000 0.975 290 R CB -0.301 30.036 30.300 0.062 0.000 0.866 290 R HN 0.392 nan 8.270 nan 0.000 0.446 291 K N 0.835 121.341 120.400 0.176 0.000 2.097 291 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 291 K C 1.127 177.829 176.600 0.171 0.000 1.049 291 K CA 1.692 58.100 56.287 0.203 0.000 0.933 291 K CB 0.121 32.696 32.500 0.125 0.000 0.717 291 K HN 0.032 nan 8.250 nan 0.000 0.442 292 D N 0.084 120.560 120.400 0.126 0.000 2.317 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.211 292 D C 1.514 177.869 176.300 0.091 0.000 0.966 292 D CA 0.466 54.532 54.000 0.110 0.000 0.876 292 D CB 0.263 41.136 40.800 0.123 0.000 0.927 292 D HN 0.126 nan 8.370 nan 0.000 0.519 293 L N -0.397 120.862 121.223 0.060 0.000 2.102 293 L HA -0.048 4.292 4.340 -0.000 0.000 0.202 293 L C 1.924 178.801 176.870 0.012 0.000 1.076 293 L CA 1.179 56.010 54.840 -0.014 0.000 0.761 293 L CB -1.161 40.828 42.059 -0.117 0.000 0.921 293 L HN 0.030 nan 8.230 nan 0.000 0.444 294 Y N 0.045 120.373 120.300 0.047 0.000 2.256 294 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 294 Y C 2.364 178.294 175.900 0.050 0.000 1.155 294 Y CA 1.468 59.601 58.100 0.055 0.000 1.203 294 Y CB -0.845 37.651 38.460 0.060 0.000 0.980 294 Y HN 0.207 nan 8.280 nan 0.000 0.530 295 G N -1.254 107.668 108.800 0.203 0.000 2.920 295 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 295 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 295 G C 0.585 175.541 174.900 0.093 0.000 1.159 295 G CA 0.132 45.310 45.100 0.129 0.000 0.784 295 G HN 0.255 nan 8.290 nan 0.000 0.535 296 N N 0.556 119.307 118.700 0.086 0.000 2.636 296 N HA 0.107 4.847 4.740 -0.000 0.000 0.287 296 N C -0.851 174.688 175.510 0.047 0.000 1.817 296 N CA -0.130 52.955 53.050 0.058 0.000 0.842 296 N CB 1.899 40.415 38.487 0.047 0.000 1.353 296 N HN -0.107 nan 8.380 nan 0.000 0.500 297 V N 1.618 121.568 119.914 0.061 0.000 2.387 297 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 297 V C 0.590 176.711 176.094 0.045 0.000 1.054 297 V CA -0.284 62.046 62.300 0.051 0.000 0.967 297 V CB 0.973 32.843 31.823 0.079 0.000 1.036 297 V HN -0.024 nan 8.190 nan 0.000 0.481 298 V N 7.289 127.220 119.914 0.028 0.000 2.370 298 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 298 V C 0.151 176.259 176.094 0.024 0.000 1.029 298 V CA -0.446 61.869 62.300 0.025 0.000 0.870 298 V CB 1.459 33.289 31.823 0.013 0.000 0.984 298 V HN 0.617 nan 8.190 nan 0.000 0.451 299 L N 4.043 125.285 121.223 0.032 0.000 2.334 299 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 299 L C 0.278 177.158 176.870 0.017 0.000 1.075 299 L CA 0.153 55.011 54.840 0.029 0.000 0.804 299 L CB 1.596 43.682 42.059 0.045 0.000 1.174 299 L HN 0.675 nan 8.230 nan 0.000 0.438 300 S N 0.935 116.640 115.700 0.009 0.000 2.564 300 S HA 0.892 5.361 4.470 -0.000 0.000 0.274 300 S C -0.506 174.089 174.600 -0.008 0.000 1.124 300 S CA 0.214 58.415 58.200 0.002 0.000 0.869 300 S CB 1.893 65.096 63.200 0.004 0.000 1.105 300 S HN 1.122 nan 8.310 nan 0.000 0.472 301 G N 1.385 110.170 108.800 -0.024 0.000 2.629 301 G HA2 0.161 4.121 3.960 -0.000 0.000 0.686 301 G HA3 0.161 4.121 3.960 -0.000 0.000 0.686 301 G C 0.674 175.526 174.900 -0.080 0.000 1.232 301 G CA -0.027 45.051 45.100 -0.036 0.000 0.803 301 G HN 1.431 nan 8.290 nan 0.000 0.638 302 G N -0.900 107.840 108.800 -0.099 0.000 2.422 302 G HA2 0.070 4.030 3.960 -0.000 0.000 0.218 302 G HA3 0.070 4.030 3.960 -0.000 0.000 0.218 302 G C 1.680 176.476 174.900 -0.172 0.000 1.146 302 G CA 2.215 47.224 45.100 -0.151 0.000 0.769 302 G HN 1.300 nan 8.290 nan 0.000 0.547 303 T N 0.786 115.279 114.554 -0.102 0.000 3.160 303 T HA -0.008 4.342 4.350 -0.000 0.000 0.257 303 T C 2.361 177.076 174.700 0.025 0.000 1.147 303 T CA 1.469 63.539 62.100 -0.050 0.000 1.064 303 T CB -0.195 68.699 68.868 0.043 0.000 0.949 303 T HN 0.536 nan 8.240 nan 0.000 0.526 304 T N -0.906 113.637 114.554 -0.018 0.000 3.144 304 T HA 0.205 4.555 4.350 -0.000 0.000 0.249 304 T C 1.530 176.229 174.700 -0.002 0.000 1.089 304 T CA -0.166 61.961 62.100 0.044 0.000 0.989 304 T CB -0.230 68.657 68.868 0.033 0.000 0.992 304 T HN 0.079 nan 8.240 nan 0.000 0.540 305 M N 0.752 120.256 119.600 -0.159 0.000 2.561 305 M HA 0.347 4.827 4.480 -0.000 0.000 0.238 305 M C -0.209 176.002 176.300 -0.148 0.000 1.131 305 M CA -0.525 54.675 55.300 -0.168 0.000 1.046 305 M CB -1.153 31.303 32.600 -0.240 0.000 1.532 305 M HN 0.291 nan 8.290 nan 0.000 0.497 306 F N 2.241 122.221 119.950 0.050 0.000 2.608 306 F HA 0.045 4.572 4.527 -0.000 0.000 0.380 306 F C -1.542 174.323 175.800 0.108 0.000 1.083 306 F CA -1.429 56.625 58.000 0.090 0.000 1.266 306 F CB -0.547 38.517 39.000 0.108 0.000 1.076 306 F HN 0.004 nan 8.300 nan 0.000 0.574 307 P HA 0.097 nan 4.420 nan 0.000 0.266 307 P C 0.733 178.189 177.300 0.260 0.000 1.195 307 P CA 1.049 64.279 63.100 0.217 0.000 0.768 307 P CB 0.682 32.494 31.700 0.188 0.000 0.838 308 G N 2.296 111.202 108.800 0.177 0.000 2.225 308 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 308 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 308 G C 0.956 175.941 174.900 0.142 0.000 0.988 308 G CA 0.274 45.466 45.100 0.154 0.000 0.625 308 G HN 0.560 nan 8.290 nan 0.000 0.527 309 I N 1.032 121.722 120.570 0.199 0.000 2.226 309 I HA 0.086 4.256 4.170 -0.000 0.000 0.245 309 I C 2.905 179.132 176.117 0.184 0.000 1.100 309 I CA 2.198 63.639 61.300 0.236 0.000 1.374 309 I CB -0.200 37.983 38.000 0.304 0.000 1.057 309 I HN 0.363 nan 8.210 nan 0.000 0.413 310 A N 0.012 122.913 122.820 0.134 0.000 1.930 310 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 310 A C 1.909 179.540 177.584 0.080 0.000 1.175 310 A CA 1.877 53.977 52.037 0.106 0.000 0.627 310 A CB -0.594 18.455 19.000 0.081 0.000 0.815 310 A HN 0.425 nan 8.150 nan 0.000 0.443 311 D N -0.777 119.658 120.400 0.058 0.000 2.178 311 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 311 D C 2.108 178.404 176.300 -0.007 0.000 0.974 311 D CA 1.276 55.291 54.000 0.025 0.000 0.841 311 D CB -0.170 40.639 40.800 0.015 0.000 0.953 311 D HN 0.374 nan 8.370 nan 0.000 0.478 312 R N 0.214 120.694 120.500 -0.033 0.000 2.073 312 R HA 0.039 4.378 4.340 -0.000 0.000 0.229 312 R C 2.085 178.335 176.300 -0.084 0.000 1.120 312 R CA 0.896 56.893 56.100 -0.172 0.000 0.967 312 R CB -0.395 29.666 30.300 -0.398 0.000 0.862 312 R HN 0.013 nan 8.270 nan 0.000 0.436 313 M N 1.070 120.732 119.600 0.103 0.000 2.159 313 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 313 M C 1.951 178.326 176.300 0.126 0.000 1.063 313 M CA 1.471 56.893 55.300 0.202 0.000 1.110 313 M CB -1.194 31.539 32.600 0.221 0.000 1.374 313 M HN 0.347 nan 8.290 nan 0.000 0.411 314 N N 0.959 119.708 118.700 0.082 0.000 2.084 314 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 314 N C 1.725 177.259 175.510 0.040 0.000 1.030 314 N CA 1.431 54.521 53.050 0.066 0.000 0.849 314 N CB -0.089 38.425 38.487 0.046 0.000 1.012 314 N HN 0.394 nan 8.380 nan 0.000 0.423 315 K N 0.664 121.066 120.400 0.003 0.000 2.009 315 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 315 K C 1.686 178.278 176.600 -0.013 0.000 1.049 315 K CA 1.228 57.501 56.287 -0.024 0.000 0.929 315 K CB 0.017 32.476 32.500 -0.067 0.000 0.714 315 K HN 0.142 nan 8.250 nan 0.000 0.440 316 E N 0.949 121.143 120.200 -0.010 0.000 2.047 316 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 316 E C 2.228 178.893 176.600 0.108 0.000 0.987 316 E CA 1.009 57.432 56.400 0.039 0.000 0.799 316 E CB -0.280 29.443 29.700 0.040 0.000 0.752 316 E HN 0.378 nan 8.360 nan 0.000 0.449 317 L N 0.919 122.231 121.223 0.148 0.000 2.093 317 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 317 L C 2.531 179.456 176.870 0.093 0.000 1.085 317 L CA 1.219 56.168 54.840 0.181 0.000 0.755 317 L CB -0.627 41.589 42.059 0.260 0.000 0.904 317 L HN 0.137 nan 8.230 nan 0.000 0.435 318 T N 0.036 114.617 114.554 0.045 0.000 2.665 318 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 318 T C 1.954 176.636 174.700 -0.030 0.000 1.035 318 T CA 1.514 63.607 62.100 -0.012 0.000 1.151 318 T CB -0.236 68.625 68.868 -0.012 0.000 0.862 318 T HN 0.478 nan 8.240 nan 0.000 0.438 319 A N 0.567 123.377 122.820 -0.018 0.000 2.015 319 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 319 A C 2.227 179.770 177.584 -0.068 0.000 1.163 319 A CA 1.043 53.059 52.037 -0.035 0.000 0.646 319 A CB -0.597 18.387 19.000 -0.025 0.000 0.806 319 A HN 0.490 nan 8.150 nan 0.000 0.448 320 L N -1.203 119.965 121.223 -0.092 0.000 2.249 320 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 320 L C 1.603 178.361 176.870 -0.186 0.000 1.090 320 L CA 0.297 54.985 54.840 -0.254 0.000 0.802 320 L CB -0.295 41.482 42.059 -0.469 0.000 0.947 320 L HN 0.393 nan 8.230 nan 0.000 0.453 321 A N -0.225 122.559 122.820 -0.059 0.000 2.257 321 A HA 0.517 4.837 4.320 -0.000 0.000 0.289 321 A C -2.237 175.294 177.584 -0.088 0.000 1.095 321 A CA -1.261 50.741 52.037 -0.058 0.000 0.836 321 A CB -0.359 18.401 19.000 -0.399 0.000 1.111 321 A HN -0.073 nan 8.150 nan 0.000 0.497 322 P HA 0.032 nan 4.420 nan 0.000 0.267 322 P C 0.914 178.162 177.300 -0.085 0.000 1.200 322 P CA 0.609 63.674 63.100 -0.059 0.000 0.772 322 P CB 0.650 32.327 31.700 -0.038 0.000 0.855 323 S N 0.351 116.019 115.700 -0.054 0.000 2.469 323 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 323 S C 1.323 175.892 174.600 -0.052 0.000 0.998 323 S CA 1.573 59.743 58.200 -0.051 0.000 0.957 323 S CB -1.329 61.851 63.200 -0.033 0.000 0.764 323 S HN 0.585 nan 8.310 nan 0.000 0.514 324 T N -1.372 113.152 114.554 -0.050 0.000 3.107 324 T HA 0.370 4.720 4.350 -0.000 0.000 0.249 324 T C 0.341 175.007 174.700 -0.058 0.000 1.096 324 T CA -0.382 61.694 62.100 -0.041 0.000 1.012 324 T CB -0.441 68.412 68.868 -0.025 0.000 0.977 324 T HN 0.340 nan 8.240 nan 0.000 0.527 325 M N 3.106 122.642 119.600 -0.107 0.000 2.217 325 M HA 0.267 4.747 4.480 -0.000 0.000 0.352 325 M C 0.108 176.339 176.300 -0.115 0.000 1.376 325 M CA -0.705 54.500 55.300 -0.158 0.000 1.107 325 M CB 0.461 32.833 32.600 -0.380 0.000 1.723 325 M HN 0.042 nan 8.290 nan 0.000 0.461 326 K N 6.015 126.385 120.400 -0.051 0.000 2.349 326 K HA 0.279 4.599 4.320 -0.000 0.000 0.288 326 K C -1.313 175.298 176.600 0.017 0.000 1.058 326 K CA -0.309 55.972 56.287 -0.010 0.000 0.953 326 K CB 0.347 32.857 32.500 0.017 0.000 0.997 326 K HN 0.672 nan 8.250 nan 0.000 0.477 327 I N 4.182 124.766 120.570 0.023 0.000 2.404 327 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 327 I C -0.343 175.821 176.117 0.079 0.000 0.992 327 I CA -0.631 60.717 61.300 0.080 0.000 1.149 327 I CB 1.422 39.465 38.000 0.071 0.000 1.315 327 I HN 0.644 nan 8.210 nan 0.000 0.446 328 K N 6.378 126.837 120.400 0.099 0.000 2.507 328 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 328 K C -1.426 175.223 176.600 0.082 0.000 0.943 328 K CA -0.556 55.776 56.287 0.076 0.000 0.808 328 K CB 1.742 34.280 32.500 0.063 0.000 1.142 328 K HN 0.382 nan 8.250 nan 0.000 0.426 329 I N 5.723 126.337 120.570 0.074 0.000 2.354 329 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 329 I C -0.162 175.990 176.117 0.060 0.000 0.989 329 I CA -0.849 60.496 61.300 0.075 0.000 1.188 329 I CB 1.098 39.148 38.000 0.083 0.000 1.342 329 I HN 0.550 nan 8.210 nan 0.000 0.457 330 I N 5.344 125.946 120.570 0.054 0.000 2.354 330 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 330 I C 0.279 176.422 176.117 0.043 0.000 0.989 330 I CA -0.065 61.261 61.300 0.044 0.000 1.188 330 I CB 1.824 39.847 38.000 0.039 0.000 1.342 330 I HN 0.696 nan 8.210 nan 0.000 0.457 331 A N 7.513 130.357 122.820 0.040 0.000 2.943 331 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 331 A C -2.620 174.981 177.584 0.029 0.000 1.141 331 A CA -1.310 50.750 52.037 0.037 0.000 0.773 331 A CB -0.241 18.788 19.000 0.049 0.000 1.143 331 A HN 0.410 nan 8.150 nan 0.000 0.463 332 P HA 0.190 nan 4.420 nan 0.000 0.266 332 P C -1.987 175.321 177.300 0.013 0.000 1.195 332 P CA -0.922 62.192 63.100 0.023 0.000 0.768 332 P CB 0.565 32.282 31.700 0.029 0.000 0.838 333 P HA -0.160 nan 4.420 nan 0.000 0.220 333 P C 0.951 178.243 177.300 -0.012 0.000 1.148 333 P CA 1.330 64.432 63.100 0.003 0.000 0.803 333 P CB -0.114 31.593 31.700 0.013 0.000 0.782 334 E N 0.953 121.158 120.200 0.009 0.000 2.445 334 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 334 E C 1.399 177.989 176.600 -0.017 0.000 1.069 334 E CA 0.004 56.413 56.400 0.014 0.000 0.871 334 E CB -0.697 29.057 29.700 0.090 0.000 0.991 334 E HN 0.360 nan 8.360 nan 0.000 0.481 335 R N 1.209 121.685 120.500 -0.040 0.000 2.293 335 R HA -0.021 4.319 4.340 -0.000 0.000 0.219 335 R C 1.547 177.792 176.300 -0.092 0.000 1.091 335 R CA 0.713 56.792 56.100 -0.036 0.000 1.004 335 R CB -0.374 29.913 30.300 -0.021 0.000 0.865 335 R HN 0.003 nan 8.270 nan 0.000 0.469 336 K N 0.142 120.399 120.400 -0.238 0.000 2.147 336 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 336 K C 0.334 176.766 176.600 -0.280 0.000 1.049 336 K CA 1.334 57.388 56.287 -0.388 0.000 0.936 336 K CB 0.035 32.049 32.500 -0.809 0.000 0.722 336 K HN 0.284 nan 8.250 nan 0.000 0.446 337 Y N -0.536 119.788 120.300 0.040 0.000 2.660 337 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 337 Y C 1.582 177.568 175.900 0.144 0.000 1.176 337 Y CA -0.699 57.457 58.100 0.093 0.000 1.195 337 Y CB 0.222 38.724 38.460 0.071 0.000 1.190 337 Y HN -0.095 nan 8.280 nan 0.000 0.535 338 S N -0.229 115.587 115.700 0.194 0.000 2.359 338 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 338 S C 2.235 176.914 174.600 0.131 0.000 1.035 338 S CA 1.616 59.899 58.200 0.138 0.000 1.018 338 S CB -0.372 62.868 63.200 0.067 0.000 0.876 338 S HN 0.286 nan 8.310 nan 0.000 0.448 339 V N 0.309 120.300 119.914 0.128 0.000 2.219 339 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 339 V C 1.849 178.003 176.094 0.099 0.000 1.053 339 V CA 2.212 64.565 62.300 0.089 0.000 1.009 339 V CB -0.828 31.048 31.823 0.089 0.000 0.636 339 V HN 0.698 nan 8.190 nan 0.000 0.445 340 W N 0.375 121.704 121.300 0.048 0.000 2.317 340 W HA -0.250 4.409 4.660 -0.000 0.000 0.318 340 W C 2.325 178.853 176.519 0.015 0.000 1.227 340 W CA 2.349 59.708 57.345 0.023 0.000 1.269 340 W CB -0.332 29.132 29.460 0.008 0.000 1.155 340 W HN 0.202 nan 8.180 nan 0.000 0.484 341 I N 0.412 121.161 120.570 0.298 0.000 2.208 341 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 341 I C 2.670 178.733 176.117 -0.091 0.000 1.097 341 I CA 1.604 62.991 61.300 0.145 0.000 1.363 341 I CB -1.362 36.785 38.000 0.245 0.000 1.051 341 I HN 0.204 nan 8.210 nan 0.000 0.413 342 G N 0.579 109.349 108.800 -0.050 0.000 2.446 342 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 342 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 342 G C 1.730 176.519 174.900 -0.185 0.000 1.168 342 G CA 0.920 45.981 45.100 -0.065 0.000 0.771 342 G HN 0.506 nan 8.290 nan 0.000 0.551 343 G N 0.217 108.844 108.800 -0.288 0.000 2.418 343 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 343 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 343 G C 2.097 176.678 174.900 -0.531 0.000 1.158 343 G CA 1.625 46.483 45.100 -0.403 0.000 0.771 343 G HN 0.521 nan 8.290 nan 0.000 0.545 344 S N 0.104 115.383 115.700 -0.701 0.000 2.368 344 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 344 S C 2.414 176.819 174.600 -0.325 0.000 1.030 344 S CA 1.143 58.983 58.200 -0.600 0.000 0.999 344 S CB -0.267 62.510 63.200 -0.705 0.000 0.844 344 S HN 0.377 nan 8.310 nan 0.000 0.459 345 I N 0.977 121.392 120.570 -0.258 0.000 2.142 345 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 345 I C 2.373 178.321 176.117 -0.283 0.000 1.078 345 I CA 0.950 62.134 61.300 -0.194 0.000 1.343 345 I CB -0.453 37.468 38.000 -0.132 0.000 1.046 345 I HN 0.321 nan 8.210 nan 0.000 0.405 346 L N 1.474 122.473 121.223 -0.372 0.000 2.013 346 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 346 L C 2.436 178.754 176.870 -0.919 0.000 1.073 346 L CA 2.343 56.828 54.840 -0.592 0.000 0.753 346 L CB -0.850 40.841 42.059 -0.614 0.000 0.890 346 L HN 0.226 nan 8.230 nan 0.000 0.432 347 A N -2.175 120.154 122.820 -0.818 0.000 2.168 347 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 347 A C 2.220 179.684 177.584 -0.200 0.000 1.152 347 A CA 1.398 53.033 52.037 -0.670 0.000 0.716 347 A CB -0.552 18.274 19.000 -0.291 0.000 0.794 347 A HN 0.533 nan 8.150 nan 0.000 0.465 348 S N -0.391 115.202 115.700 -0.178 0.000 2.528 348 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 348 S C 0.571 175.158 174.600 -0.021 0.000 0.985 348 S CA -0.271 57.903 58.200 -0.043 0.000 0.914 348 S CB -0.246 62.928 63.200 -0.044 0.000 0.776 348 S HN 0.495 nan 8.310 nan 0.000 0.526 349 L N 2.419 123.599 121.223 -0.071 0.000 2.456 349 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 349 L C 1.759 178.659 176.870 0.050 0.000 1.189 349 L CA -0.399 54.426 54.840 -0.026 0.000 0.846 349 L CB 0.468 42.491 42.059 -0.060 0.000 1.111 349 L HN 0.251 nan 8.230 nan 0.000 0.475 350 S N -0.372 115.350 115.700 0.036 0.000 2.419 350 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 350 S C 1.438 176.075 174.600 0.062 0.000 1.019 350 S CA 1.283 59.514 58.200 0.053 0.000 0.982 350 S CB -0.629 62.588 63.200 0.029 0.000 0.789 350 S HN 0.868 nan 8.310 nan 0.000 0.490 351 T N -2.704 111.879 114.554 0.048 0.000 3.188 351 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 351 T C 0.774 175.507 174.700 0.055 0.000 1.077 351 T CA -0.328 61.795 62.100 0.038 0.000 0.967 351 T CB -0.563 68.312 68.868 0.012 0.000 1.006 351 T HN 0.303 nan 8.240 nan 0.000 0.552 352 F N 1.316 121.204 119.950 -0.105 0.000 2.754 352 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 352 F C 2.168 177.869 175.800 -0.164 0.000 1.122 352 F CA -0.437 57.425 58.000 -0.231 0.000 1.400 352 F CB -0.013 38.772 39.000 -0.358 0.000 1.117 352 F HN 0.091 nan 8.300 nan 0.000 0.587 353 Q N 0.754 120.599 119.800 0.075 0.000 2.197 353 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 353 Q C 2.026 178.095 176.000 0.115 0.000 0.993 353 Q CA 2.407 58.329 55.803 0.198 0.000 0.883 353 Q CB -0.274 28.545 28.738 0.135 0.000 0.916 353 Q HN 0.529 nan 8.270 nan 0.000 0.418 354 Q N -1.716 118.052 119.800 -0.053 0.000 2.389 354 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 354 Q C 1.553 177.462 176.000 -0.150 0.000 0.944 354 Q CA 0.647 56.414 55.803 -0.059 0.000 0.908 354 Q CB 0.020 28.732 28.738 -0.044 0.000 1.002 354 Q HN 0.425 nan 8.270 nan 0.000 0.493 355 M N -0.420 118.899 119.600 -0.469 0.000 2.334 355 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 355 M C 0.380 176.468 176.300 -0.353 0.000 1.082 355 M CA 0.280 55.218 55.300 -0.603 0.000 1.141 355 M CB -0.704 31.017 32.600 -1.464 0.000 1.380 355 M HN 0.103 nan 8.290 nan 0.000 0.440 356 W N 1.448 122.541 121.300 -0.345 0.000 2.160 356 W HA 0.130 4.789 4.660 -0.000 0.000 0.352 356 W C 0.281 176.866 176.519 0.111 0.000 1.288 356 W CA -0.460 56.885 57.345 0.001 0.000 1.279 356 W CB -0.011 29.466 29.460 0.028 0.000 1.181 356 W HN -0.018 nan 8.180 nan 0.000 0.593 357 I N 3.141 124.013 120.570 0.503 0.000 2.396 357 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 357 I C 0.684 177.056 176.117 0.425 0.000 1.056 357 I CA -0.289 61.240 61.300 0.382 0.000 1.365 357 I CB 0.115 38.358 38.000 0.405 0.000 1.407 357 I HN 0.338 nan 8.210 nan 0.000 0.509 358 S N 4.942 120.798 115.700 0.259 0.000 2.652 358 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 358 S C 0.924 175.580 174.600 0.092 0.000 1.243 358 S CA -0.795 57.537 58.200 0.220 0.000 0.999 358 S CB 1.850 65.143 63.200 0.155 0.000 0.973 358 S HN 0.595 nan 8.310 nan 0.000 0.544 359 K N 0.743 121.228 120.400 0.140 0.000 2.103 359 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 359 K C 1.912 178.470 176.600 -0.069 0.000 1.048 359 K CA 2.087 58.349 56.287 -0.042 0.000 0.930 359 K CB -1.113 31.472 32.500 0.142 0.000 0.716 359 K HN 0.910 nan 8.250 nan 0.000 0.444 360 H N 0.366 119.407 119.070 -0.049 0.000 2.290 360 H HA -0.059 4.497 4.556 0.000 0.000 0.298 360 H C 1.594 176.873 175.328 -0.082 0.000 1.087 360 H CA 2.482 58.500 56.048 -0.051 0.000 1.291 360 H CB 0.040 29.787 29.762 -0.025 0.000 1.369 360 H HN 0.426 nan 8.280 nan 0.000 0.492 361 E N -0.907 119.257 120.200 -0.060 0.000 2.085 361 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 361 E C 1.957 178.419 176.600 -0.230 0.000 0.994 361 E CA 1.263 57.592 56.400 -0.119 0.000 0.801 361 E CB -0.323 29.378 29.700 0.001 0.000 0.743 361 E HN 0.539 nan 8.360 nan 0.000 0.453 362 Y N 2.328 122.359 120.300 -0.448 0.000 2.097 362 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 362 Y C 1.835 177.509 175.900 -0.376 0.000 1.152 362 Y CA 1.957 59.725 58.100 -0.554 0.000 1.136 362 Y CB -0.177 37.552 38.460 -1.218 0.000 0.975 362 Y HN -0.032 nan 8.280 nan 0.000 0.498 363 D N 0.096 120.311 120.400 -0.308 0.000 2.158 363 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 363 D C 1.955 178.045 176.300 -0.350 0.000 0.995 363 D CA 1.856 55.684 54.000 -0.288 0.000 0.846 363 D CB -0.208 40.486 40.800 -0.176 0.000 0.941 363 D HN 0.624 nan 8.370 nan 0.000 0.456 364 E N -0.046 119.920 120.200 -0.389 0.000 2.046 364 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 364 E C 1.689 178.123 176.600 -0.276 0.000 0.982 364 E CA 0.921 57.129 56.400 -0.320 0.000 0.800 364 E CB 0.137 29.652 29.700 -0.308 0.000 0.756 364 E HN 0.087 nan 8.360 nan 0.000 0.449 365 S N -0.583 114.935 115.700 -0.304 0.000 2.540 365 S HA 0.329 4.799 4.470 -0.000 0.000 0.222 365 S C 0.600 175.002 174.600 -0.330 0.000 1.008 365 S CA 0.087 58.134 58.200 -0.254 0.000 0.939 365 S CB 1.321 64.414 63.200 -0.179 0.000 0.865 365 S HN 0.462 nan 8.310 nan 0.000 0.499 366 G N 2.271 110.715 108.800 -0.592 0.000 2.760 366 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 366 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 366 G C -2.607 172.016 174.900 -0.462 0.000 1.359 366 G CA -0.515 44.153 45.100 -0.719 0.000 0.861 366 G HN 0.118 nan 8.290 nan 0.000 0.541 367 P HA -0.046 nan 4.420 nan 0.000 0.219 367 P C 2.096 179.361 177.300 -0.058 0.000 1.146 367 P CA 2.327 65.486 63.100 0.097 0.000 0.808 367 P CB -0.087 31.678 31.700 0.109 0.000 0.779 368 S N -1.255 114.392 115.700 -0.088 0.000 2.555 368 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 368 S C 1.784 176.285 174.600 -0.166 0.000 0.978 368 S CA 0.253 58.396 58.200 -0.095 0.000 0.934 368 S CB -1.415 61.827 63.200 0.071 0.000 0.766 368 S HN -0.004 nan 8.310 nan 0.000 0.533 369 I N 1.524 122.011 120.570 -0.138 0.000 2.423 369 I HA -0.082 4.088 4.170 -0.000 0.000 0.254 369 I C 2.236 178.271 176.117 -0.137 0.000 1.151 369 I CA 0.750 61.986 61.300 -0.106 0.000 1.421 369 I CB -0.416 37.543 38.000 -0.068 0.000 1.079 369 I HN 0.280 nan 8.210 nan 0.000 0.431 370 V N 0.844 120.621 119.914 -0.228 0.000 2.594 370 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 370 V C 2.378 178.326 176.094 -0.244 0.000 1.069 370 V CA 2.022 64.186 62.300 -0.227 0.000 1.082 370 V CB -0.954 30.741 31.823 -0.214 0.000 0.680 370 V HN 0.542 nan 8.190 nan 0.000 0.469 371 H N -0.005 119.040 119.070 -0.042 0.000 2.495 371 H HA 0.032 4.588 4.556 -0.000 0.000 0.287 371 H C 2.412 177.640 175.328 -0.166 0.000 1.033 371 H CA 1.337 57.344 56.048 -0.068 0.000 1.307 371 H CB 0.027 29.761 29.762 -0.048 0.000 1.401 371 H HN 0.446 nan 8.280 nan 0.000 0.555 372 R N 0.108 120.547 120.500 -0.101 0.000 2.146 372 R HA 0.070 4.410 4.340 -0.000 0.000 0.206 372 R C 2.014 178.151 176.300 -0.272 0.000 1.049 372 R CA 0.191 56.157 56.100 -0.223 0.000 1.029 372 R CB 0.464 30.685 30.300 -0.131 0.000 0.949 372 R HN -0.007 nan 8.270 nan 0.000 0.471 373 K N -0.239 120.074 120.400 -0.145 0.000 2.314 373 K HA 0.138 4.458 4.320 -0.000 0.000 0.198 373 K C 0.122 176.710 176.600 -0.020 0.000 1.045 373 K CA 0.463 56.713 56.287 -0.063 0.000 0.988 373 K CB 0.629 33.131 32.500 0.003 0.000 0.783 373 K HN 0.094 nan 8.250 nan 0.000 0.484 374 C N 2.560 121.806 119.300 -0.090 0.000 2.362 374 C HA 0.507 4.967 4.460 -0.000 0.000 0.309 374 C C -0.101 174.962 174.990 0.122 0.000 1.110 374 C CA -1.182 57.758 59.018 -0.129 0.000 1.485 374 C CB -1.240 26.284 27.740 -0.361 0.000 1.949 374 C HN 0.351 nan 8.230 nan 0.000 0.419 375 F N 0.000 119.991 119.950 0.068 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.077 58.000 0.128 0.000 1.383 375 F CB 0.000 39.045 39.000 0.076 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574