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 3n29_1_A DATA FIRST_RESID 2 DATA SEQUENCE FYEKIQTPAY ILEEDKLRKN CELLASVGEK SGAKVLLALK GFAFSGAMKI DATA SEQUENCE VGEYLKGCTC SGLWEAKFAK EYMDKEIHTY SPAFKEDEIG EIASLSHHIV DATA SEQUENCE FNSLAQFHKF QSKTQKNSLG LRCNVEFSXX XXXXXXXXGR YSRLGIRAKD DATA SEQUENCE FENVDLNAIE GLHFHALCEE SADALEAVLK VFEEKFGKWI GQMKWVNFGG DATA SEQUENCE GHHITKKGYD VEKLIALCKN FSDKYGVQVY LEPGEAVGWQ TGNLVASVVD DATA SEQUENCE IIENEKQIAI LDTSSEAHMP DTIIMPYTSE VLNARILATR ENEKISDLKE DATA SEQUENCE NEFAYLLTGN TCLAGDVMGE YAFDKKLKIG DKIVFLDQIH YTIVKNTTFN DATA SEQUENCE GIRLPNLMLL DHKNELQMIR EFSYKDYSLR N 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.806 175.800 0.010 0.000 0.967 2 F CA 0.000 57.846 58.000 -0.257 0.000 1.383 2 F CB 0.000 38.899 39.000 -0.168 0.000 1.145 3 Y N 0.762 120.441 120.300 -1.035 0.000 2.507 3 Y HA 0.038 4.588 4.550 -0.000 0.000 0.263 3 Y C 1.862 177.573 175.900 -0.315 0.000 1.093 3 Y CA 0.413 58.161 58.100 -0.586 0.000 1.285 3 Y CB 0.306 38.385 38.460 -0.635 0.000 1.115 3 Y HN 0.726 nan 8.280 nan 0.000 0.533 4 E N 1.958 122.137 120.200 -0.036 0.000 2.097 4 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 4 E C 1.716 178.359 176.600 0.072 0.000 1.000 4 E CA 1.615 58.076 56.400 0.103 0.000 0.804 4 E CB -0.086 29.768 29.700 0.257 0.000 0.740 4 E HN 0.095 nan 8.360 nan 0.000 0.454 5 K N 0.348 120.800 120.400 0.087 0.000 2.487 5 K HA 0.099 4.418 4.320 -0.000 0.000 0.192 5 K C 0.512 177.128 176.600 0.027 0.000 1.027 5 K CA 0.224 56.542 56.287 0.053 0.000 1.054 5 K CB -0.360 32.174 32.500 0.057 0.000 0.824 5 K HN 0.396 nan 8.250 nan 0.000 0.510 6 I N -0.637 119.944 120.570 0.018 0.000 2.696 6 I HA 0.064 4.233 4.170 -0.000 0.000 0.284 6 I C 0.364 176.467 176.117 -0.023 0.000 1.129 6 I CA -0.493 60.805 61.300 -0.003 0.000 1.410 6 I CB 0.532 38.523 38.000 -0.016 0.000 1.399 6 I HN -0.161 nan 8.210 nan 0.000 0.579 7 Q N 4.357 124.145 119.800 -0.021 0.000 2.337 7 Q HA 0.179 4.519 4.340 -0.000 0.000 0.270 7 Q C -0.477 175.494 176.000 -0.048 0.000 1.002 7 Q CA 0.166 55.953 55.803 -0.026 0.000 0.888 7 Q CB 1.104 29.833 28.738 -0.016 0.000 1.222 7 Q HN 0.917 nan 8.270 nan 0.000 0.400 8 T N 1.725 116.246 114.554 -0.056 0.000 2.918 8 T HA 0.738 5.088 4.350 -0.000 0.000 0.286 8 T C -2.477 172.186 174.700 -0.061 0.000 1.026 8 T CA -1.831 60.221 62.100 -0.081 0.000 1.031 8 T CB 1.851 70.663 68.868 -0.093 0.000 1.046 8 T HN 0.385 nan 8.240 nan 0.000 0.479 9 P HA 0.649 nan 4.420 nan 0.000 0.280 9 P C -1.416 175.782 177.300 -0.170 0.000 1.272 9 P CA -0.736 62.279 63.100 -0.143 0.000 0.819 9 P CB 1.124 32.722 31.700 -0.171 0.000 1.122 10 A N 0.741 123.426 122.820 -0.226 0.000 2.517 10 A HA 0.583 4.902 4.320 -0.000 0.000 0.297 10 A C -1.672 175.794 177.584 -0.198 0.000 1.050 10 A CA -0.541 51.403 52.037 -0.156 0.000 0.694 10 A CB 0.676 19.626 19.000 -0.084 0.000 1.277 10 A HN 0.392 nan 8.150 nan 0.000 0.400 11 Y N 1.387 121.703 120.300 0.027 0.000 2.336 11 Y HA 0.562 5.112 4.550 -0.000 0.000 0.335 11 Y C 0.309 176.269 175.900 0.100 0.000 1.046 11 Y CA -0.076 58.065 58.100 0.068 0.000 1.198 11 Y CB 1.117 39.665 38.460 0.147 0.000 1.182 11 Y HN 0.447 nan 8.280 nan 0.000 0.502 12 I N 5.590 126.266 120.570 0.177 0.000 2.420 12 I HA 0.184 4.354 4.170 -0.000 0.000 0.282 12 I C -0.960 175.201 176.117 0.073 0.000 1.019 12 I CA -0.785 60.594 61.300 0.131 0.000 1.130 12 I CB 1.208 39.268 38.000 0.101 0.000 1.262 12 I HN 0.399 nan 8.210 nan 0.000 0.454 13 L N 6.867 128.059 121.223 -0.053 0.000 2.349 13 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 13 L C -0.111 176.719 176.870 -0.068 0.000 1.115 13 L CA 0.409 55.130 54.840 -0.199 0.000 0.820 13 L CB 0.709 42.342 42.059 -0.711 0.000 1.135 13 L HN 0.483 nan 8.230 nan 0.000 0.445 14 E N 3.876 124.061 120.200 -0.025 0.000 2.092 14 E HA 0.091 4.440 4.350 -0.000 0.000 0.271 14 E C 0.196 176.806 176.600 0.016 0.000 0.919 14 E CA -0.157 56.254 56.400 0.018 0.000 0.760 14 E CB 1.384 31.104 29.700 0.033 0.000 1.106 14 E HN 0.757 nan 8.360 nan 0.000 0.408 15 E N 3.478 123.705 120.200 0.045 0.000 2.070 15 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 15 E C 0.694 177.331 176.600 0.062 0.000 1.004 15 E CA 1.624 58.068 56.400 0.073 0.000 0.805 15 E CB 0.245 30.026 29.700 0.135 0.000 0.744 15 E HN 0.486 nan 8.360 nan 0.000 0.451 16 D N 0.336 120.775 120.400 0.065 0.000 2.123 16 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 16 D C 1.868 178.175 176.300 0.012 0.000 0.992 16 D CA 1.033 55.063 54.000 0.049 0.000 0.833 16 D CB -0.067 40.763 40.800 0.051 0.000 0.954 16 D HN 0.184 nan 8.370 nan 0.000 0.455 17 K N 0.242 120.644 120.400 0.002 0.000 2.062 17 K HA -0.068 4.251 4.320 -0.000 0.000 0.205 17 K C 2.160 178.729 176.600 -0.052 0.000 1.051 17 K CA 0.123 56.398 56.287 -0.020 0.000 0.941 17 K CB -0.509 31.981 32.500 -0.017 0.000 0.719 17 K HN 0.143 nan 8.250 nan 0.000 0.440 18 L N 1.955 123.147 121.223 -0.052 0.000 2.017 18 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 18 L C 2.285 179.060 176.870 -0.158 0.000 1.073 18 L CA 1.636 56.419 54.840 -0.096 0.000 0.745 18 L CB -0.369 41.668 42.059 -0.036 0.000 0.894 18 L HN 0.022 nan 8.230 nan 0.000 0.432 19 R N -0.515 119.918 120.500 -0.110 0.000 2.096 19 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 19 R C 2.298 178.443 176.300 -0.260 0.000 1.127 19 R CA 1.594 57.574 56.100 -0.200 0.000 0.968 19 R CB -0.279 30.027 30.300 0.009 0.000 0.861 19 R HN 0.406 nan 8.270 nan 0.000 0.440 20 K N 0.279 120.599 120.400 -0.134 0.000 2.032 20 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 20 K C 1.811 178.325 176.600 -0.142 0.000 1.048 20 K CA 1.553 57.778 56.287 -0.104 0.000 0.927 20 K CB -0.124 32.348 32.500 -0.047 0.000 0.712 20 K HN 0.121 nan 8.250 nan 0.000 0.441 21 N N 0.783 119.392 118.700 -0.151 0.000 2.069 21 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 21 N C 1.862 177.227 175.510 -0.242 0.000 1.031 21 N CA 1.204 54.157 53.050 -0.161 0.000 0.852 21 N CB -0.765 37.633 38.487 -0.148 0.000 1.018 21 N HN 0.212 nan 8.380 nan 0.000 0.423 22 C N 1.033 120.096 119.300 -0.395 0.000 2.440 22 C HA -0.007 4.452 4.460 -0.000 0.000 0.278 22 C C 2.489 177.167 174.990 -0.520 0.000 1.295 22 C CA 0.105 58.790 59.018 -0.554 0.000 1.738 22 C CB -0.904 26.252 27.740 -0.973 0.000 1.987 22 C HN 0.513 nan 8.230 nan 0.000 0.492 23 E N 0.500 120.400 120.200 -0.499 0.000 2.070 23 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 23 E C 1.991 178.555 176.600 -0.059 0.000 1.004 23 E CA 1.310 57.634 56.400 -0.126 0.000 0.805 23 E CB -0.302 29.368 29.700 -0.050 0.000 0.744 23 E HN 0.491 nan 8.360 nan 0.000 0.451 24 L N 0.871 122.037 121.223 -0.096 0.000 2.017 24 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 24 L C 2.054 178.884 176.870 -0.067 0.000 1.073 24 L CA 1.560 56.361 54.840 -0.066 0.000 0.745 24 L CB -0.310 41.706 42.059 -0.071 0.000 0.894 24 L HN 0.121 nan 8.230 nan 0.000 0.432 25 L N -0.755 120.411 121.223 -0.096 0.000 2.056 25 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 25 L C 2.678 179.524 176.870 -0.041 0.000 1.078 25 L CA 1.113 55.903 54.840 -0.082 0.000 0.749 25 L CB -1.018 40.982 42.059 -0.098 0.000 0.901 25 L HN 0.355 nan 8.230 nan 0.000 0.433 26 A N -0.850 121.968 122.820 -0.004 0.000 1.940 26 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 26 A C 2.555 180.150 177.584 0.019 0.000 1.176 26 A CA 2.096 54.161 52.037 0.047 0.000 0.631 26 A CB -0.698 18.401 19.000 0.166 0.000 0.814 26 A HN 0.348 nan 8.150 nan 0.000 0.446 27 S N -0.738 114.969 115.700 0.011 0.000 2.370 27 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 27 S C 1.914 176.510 174.600 -0.007 0.000 1.033 27 S CA 1.581 59.784 58.200 0.004 0.000 1.011 27 S CB -0.461 62.741 63.200 0.004 0.000 0.852 27 S HN 0.326 nan 8.310 nan 0.000 0.457 28 V N 1.309 121.212 119.914 -0.018 0.000 2.295 28 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 28 V C 2.672 178.744 176.094 -0.037 0.000 1.049 28 V CA 1.945 64.231 62.300 -0.024 0.000 1.024 28 V CB -1.501 30.297 31.823 -0.041 0.000 0.648 28 V HN 0.615 nan 8.190 nan 0.000 0.447 29 G N -0.865 107.907 108.800 -0.047 0.000 2.421 29 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 29 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 29 G C 1.532 176.403 174.900 -0.047 0.000 1.171 29 G CA 0.948 46.010 45.100 -0.064 0.000 0.775 29 G HN 0.552 nan 8.290 nan 0.000 0.543 30 E N 0.609 120.793 120.200 -0.026 0.000 2.049 30 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 30 E C 2.351 178.943 176.600 -0.014 0.000 1.007 30 E CA 1.406 57.796 56.400 -0.017 0.000 0.809 30 E CB -0.125 29.573 29.700 -0.004 0.000 0.749 30 E HN 0.432 nan 8.360 nan 0.000 0.450 31 K N -0.190 120.204 120.400 -0.010 0.000 2.243 31 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 31 K C 2.271 178.869 176.600 -0.003 0.000 1.051 31 K CA 1.176 57.462 56.287 -0.003 0.000 0.970 31 K CB 0.115 32.618 32.500 0.004 0.000 0.755 31 K HN 0.115 nan 8.250 nan 0.000 0.465 32 S N -0.912 114.780 115.700 -0.013 0.000 2.503 32 S HA 0.158 4.628 4.470 -0.000 0.000 0.215 32 S C 1.597 176.182 174.600 -0.025 0.000 1.003 32 S CA 0.377 58.571 58.200 -0.010 0.000 0.910 32 S CB 0.537 63.725 63.200 -0.019 0.000 0.790 32 S HN 0.389 nan 8.310 nan 0.000 0.514 33 G N 1.341 110.115 108.800 -0.043 0.000 2.212 33 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.266 33 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.266 33 G C 0.385 175.211 174.900 -0.123 0.000 0.978 33 G CA 0.135 45.198 45.100 -0.062 0.000 0.632 33 G HN 1.348 nan 8.290 nan 0.000 0.537 34 A N -0.018 122.714 122.820 -0.147 0.000 2.425 34 A HA 0.594 4.914 4.320 -0.000 0.000 0.242 34 A C 0.530 177.948 177.584 -0.277 0.000 1.077 34 A CA 0.600 52.485 52.037 -0.253 0.000 0.781 34 A CB 0.324 19.173 19.000 -0.251 0.000 1.020 34 A HN 0.432 nan 8.150 nan 0.000 0.494 35 K N 1.048 121.186 120.400 -0.437 0.000 2.213 35 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 35 K C -1.162 175.295 176.600 -0.240 0.000 1.002 35 K CA -0.415 55.650 56.287 -0.370 0.000 0.868 35 K CB 1.691 33.844 32.500 -0.578 0.000 1.093 35 K HN 0.417 nan 8.250 nan 0.000 0.454 36 V N 5.316 125.147 119.914 -0.137 0.000 2.427 36 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 36 V C -0.144 175.912 176.094 -0.064 0.000 1.034 36 V CA -0.839 61.406 62.300 -0.092 0.000 0.893 36 V CB 0.954 32.733 31.823 -0.074 0.000 0.982 36 V HN 0.587 nan 8.190 nan 0.000 0.452 37 L N 4.601 125.785 121.223 -0.064 0.000 2.333 37 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 37 L C -0.599 176.262 176.870 -0.016 0.000 1.010 37 L CA -0.938 53.865 54.840 -0.062 0.000 0.818 37 L CB 1.899 43.865 42.059 -0.155 0.000 1.306 37 L HN 0.464 nan 8.230 nan 0.000 0.430 38 L N 2.490 123.728 121.223 0.024 0.000 2.281 38 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 38 L C 0.211 177.119 176.870 0.064 0.000 1.074 38 L CA -0.059 54.819 54.840 0.064 0.000 0.817 38 L CB 0.911 43.052 42.059 0.135 0.000 1.168 38 L HN 0.663 nan 8.230 nan 0.000 0.434 39 A N 6.132 128.983 122.820 0.051 0.000 2.376 39 A HA 0.300 4.620 4.320 -0.000 0.000 0.298 39 A C 1.064 178.678 177.584 0.050 0.000 1.271 39 A CA -0.330 51.731 52.037 0.040 0.000 0.926 39 A CB -0.319 18.691 19.000 0.017 0.000 1.141 39 A HN 0.995 nan 8.150 nan 0.000 0.539 40 L N 2.115 123.366 121.223 0.048 0.000 2.265 40 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 40 L C 2.555 179.375 176.870 -0.083 0.000 1.117 40 L CA 1.372 56.217 54.840 0.007 0.000 0.782 40 L CB -0.293 41.768 42.059 0.003 0.000 0.914 40 L HN 0.909 nan 8.230 nan 0.000 0.441 41 K N 0.338 120.699 120.400 -0.065 0.000 2.059 41 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 41 K C 1.875 178.302 176.600 -0.288 0.000 1.050 41 K CA 1.855 58.084 56.287 -0.096 0.000 0.927 41 K CB -0.272 32.232 32.500 0.007 0.000 0.714 41 K HN 0.399 nan 8.250 nan 0.000 0.447 42 G N -0.972 107.574 108.800 -0.424 0.000 2.656 42 G HA2 0.013 3.972 3.960 -0.000 0.000 0.211 42 G HA3 0.013 3.972 3.960 -0.000 0.000 0.211 42 G C -0.081 174.617 174.900 -0.336 0.000 1.137 42 G CA -0.183 44.299 45.100 -1.030 0.000 0.802 42 G HN 0.272 nan 8.290 nan 0.000 0.527 43 F N 0.562 120.366 119.950 -0.242 0.000 2.671 43 F HA 0.618 5.145 4.527 -0.000 0.000 0.332 43 F C -0.264 175.510 175.800 -0.042 0.000 1.189 43 F CA -1.059 56.891 58.000 -0.084 0.000 0.988 43 F CB 1.949 40.947 39.000 -0.003 0.000 1.258 43 F HN -0.017 nan 8.300 nan 0.000 0.471 44 A N 5.882 128.431 122.820 -0.451 0.000 2.585 44 A HA 0.267 4.587 4.320 -0.000 0.000 0.281 44 A C -0.991 176.412 177.584 -0.303 0.000 0.945 44 A CA -0.309 51.530 52.037 -0.329 0.000 1.031 44 A CB -0.691 17.985 19.000 -0.539 0.000 1.221 44 A HN 0.617 nan 8.150 nan 0.000 0.496 45 F N 2.480 121.970 119.950 -0.766 0.000 2.519 45 F HA 0.146 4.673 4.527 -0.000 0.000 0.375 45 F C 1.752 177.423 175.800 -0.215 0.000 1.084 45 F CA 0.861 58.561 58.000 -0.500 0.000 1.147 45 F CB 0.831 39.446 39.000 -0.642 0.000 1.088 45 F HN 0.370 nan 8.300 nan 0.000 0.555 46 S N 3.036 118.542 115.700 -0.323 0.000 2.382 46 S HA -0.143 4.326 4.470 -0.000 0.000 0.228 46 S C 2.183 176.686 174.600 -0.162 0.000 1.027 46 S CA 0.944 58.924 58.200 -0.367 0.000 0.991 46 S CB -1.010 61.822 63.200 -0.613 0.000 0.823 46 S HN 0.776 nan 8.310 nan 0.000 0.469 47 G N 0.432 109.190 108.800 -0.070 0.000 2.625 47 G HA2 0.308 4.267 3.960 -0.000 0.000 0.214 47 G HA3 0.308 4.267 3.960 -0.000 0.000 0.214 47 G C 1.100 176.174 174.900 0.289 0.000 1.132 47 G CA 0.511 45.707 45.100 0.160 0.000 0.782 47 G HN 0.833 nan 8.290 nan 0.000 0.538 48 A N -0.477 122.554 122.820 0.352 0.000 2.419 48 A HA 0.440 4.760 4.320 -0.000 0.000 0.233 48 A C 2.087 179.829 177.584 0.265 0.000 1.217 48 A CA 0.049 52.273 52.037 0.312 0.000 0.944 48 A CB 0.008 19.230 19.000 0.370 0.000 1.025 48 A HN 0.185 nan 8.150 nan 0.000 0.524 49 M N 0.319 120.043 119.600 0.208 0.000 2.159 49 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 49 M C 1.970 178.370 176.300 0.167 0.000 1.063 49 M CA 1.693 57.110 55.300 0.194 0.000 1.110 49 M CB -0.989 31.696 32.600 0.141 0.000 1.374 49 M HN 0.562 nan 8.290 nan 0.000 0.411 50 K N 0.610 121.095 120.400 0.142 0.000 2.097 50 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 50 K C 1.868 178.539 176.600 0.118 0.000 1.050 50 K CA 0.909 57.260 56.287 0.107 0.000 0.938 50 K CB -0.007 32.543 32.500 0.083 0.000 0.718 50 K HN 0.217 nan 8.250 nan 0.000 0.442 51 I N 0.583 121.248 120.570 0.158 0.000 2.142 51 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 51 I C 2.163 178.447 176.117 0.278 0.000 1.078 51 I CA 0.968 62.386 61.300 0.197 0.000 1.343 51 I CB -0.181 37.946 38.000 0.212 0.000 1.046 51 I HN -0.030 nan 8.210 nan 0.000 0.405 52 V N 1.032 121.101 119.914 0.259 0.000 2.332 52 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 52 V C 2.487 178.723 176.094 0.236 0.000 1.055 52 V CA 2.171 64.629 62.300 0.263 0.000 1.038 52 V CB -1.433 30.533 31.823 0.239 0.000 0.651 52 V HN 0.618 nan 8.190 nan 0.000 0.450 53 G N -0.909 107.988 108.800 0.161 0.000 2.535 53 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 53 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 53 G C 1.370 176.289 174.900 0.032 0.000 1.122 53 G CA 0.518 45.673 45.100 0.092 0.000 0.769 53 G HN 0.595 nan 8.290 nan 0.000 0.549 54 E N -0.977 119.219 120.200 -0.005 0.000 2.208 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 54 E C 1.443 177.853 176.600 -0.317 0.000 0.988 54 E CA 0.751 57.012 56.400 -0.232 0.000 0.828 54 E CB -0.011 29.418 29.700 -0.453 0.000 0.763 54 E HN 0.723 nan 8.360 nan 0.000 0.478 55 Y N -0.463 119.835 120.300 -0.003 0.000 2.607 55 Y HA 0.214 4.764 4.550 -0.000 0.000 0.276 55 Y C 1.134 177.021 175.900 -0.022 0.000 1.117 55 Y CA -0.191 57.900 58.100 -0.014 0.000 1.273 55 Y CB 0.603 39.054 38.460 -0.016 0.000 1.282 55 Y HN -0.166 nan 8.280 nan 0.000 0.514 56 L N 0.495 121.809 121.223 0.151 0.000 2.365 56 L HA 0.351 4.690 4.340 -0.000 0.000 0.267 56 L C 0.919 177.806 176.870 0.027 0.000 1.033 56 L CA -0.870 54.010 54.840 0.066 0.000 0.802 56 L CB 1.028 43.124 42.059 0.062 0.000 1.267 56 L HN -0.095 nan 8.230 nan 0.000 0.457 57 K N 0.465 120.862 120.400 -0.006 0.000 2.356 57 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 57 K C 0.463 177.053 176.600 -0.017 0.000 1.037 57 K CA 0.323 56.596 56.287 -0.022 0.000 1.014 57 K CB 0.842 33.318 32.500 -0.041 0.000 0.815 57 K HN 0.852 nan 8.250 nan 0.000 0.507 58 G N -0.341 108.458 108.800 -0.000 0.000 2.336 58 G HA2 0.192 4.152 3.960 -0.000 0.000 0.286 58 G HA3 0.192 4.152 3.960 -0.000 0.000 0.286 58 G C -1.557 173.366 174.900 0.039 0.000 1.269 58 G CA -0.760 44.355 45.100 0.024 0.000 0.873 58 G HN 0.053 nan 8.290 nan 0.000 0.494 59 C N -0.261 119.083 119.300 0.074 0.000 2.561 59 C HA 0.847 5.307 4.460 -0.000 0.000 0.319 59 C C 0.373 175.408 174.990 0.076 0.000 1.198 59 C CA -0.356 58.714 59.018 0.088 0.000 1.665 59 C CB 1.338 29.164 27.740 0.144 0.000 2.258 59 C HN 0.777 nan 8.230 nan 0.000 0.493 60 T N 1.890 116.473 114.554 0.048 0.000 2.799 60 T HA 0.527 4.877 4.350 -0.000 0.000 0.286 60 T C -0.438 174.311 174.700 0.083 0.000 0.973 60 T CA -0.115 62.021 62.100 0.061 0.000 1.035 60 T CB 0.336 69.218 68.868 0.023 0.000 0.932 60 T HN 0.797 nan 8.240 nan 0.000 0.469 61 C N 2.050 121.410 119.300 0.100 0.000 2.712 61 C HA 0.521 4.981 4.460 -0.000 0.000 0.308 61 C C 1.641 176.674 174.990 0.071 0.000 1.201 61 C CA -0.848 58.224 59.018 0.090 0.000 1.554 61 C CB 1.565 29.372 27.740 0.112 0.000 2.117 61 C HN 0.997 nan 8.230 nan 0.000 0.480 62 S N 0.491 116.207 115.700 0.027 0.000 2.575 62 S HA 0.522 4.991 4.470 -0.000 0.000 0.215 62 S C 0.579 175.104 174.600 -0.126 0.000 0.966 62 S CA 0.430 58.600 58.200 -0.050 0.000 0.911 62 S CB 0.046 63.212 63.200 -0.056 0.000 0.780 62 S HN 1.626 nan 8.310 nan 0.000 0.514 63 G N 0.484 109.273 108.800 -0.019 0.000 2.323 63 G HA2 0.321 4.280 3.960 -0.000 0.000 0.291 63 G HA3 0.321 4.280 3.960 -0.000 0.000 0.291 63 G C -0.232 174.707 174.900 0.065 0.000 1.278 63 G CA -0.244 44.849 45.100 -0.012 0.000 0.860 63 G HN 0.255 nan 8.290 nan 0.000 0.504 64 L N -0.714 120.538 121.223 0.048 0.000 2.027 64 L HA 0.215 4.555 4.340 -0.000 0.000 0.206 64 L C 2.405 179.444 176.870 0.281 0.000 1.074 64 L CA 2.187 57.105 54.840 0.130 0.000 0.745 64 L CB -0.684 41.437 42.059 0.104 0.000 0.898 64 L HN 0.625 nan 8.230 nan 0.000 0.433 65 W N 0.573 121.890 121.300 0.029 0.000 2.381 65 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 65 W C 2.648 179.213 176.519 0.077 0.000 1.205 65 W CA 1.157 58.529 57.345 0.045 0.000 1.285 65 W CB -0.865 28.603 29.460 0.013 0.000 1.133 65 W HN 0.299 nan 8.180 nan 0.000 0.521 66 E N -0.279 120.076 120.200 0.258 0.000 2.106 66 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 66 E C 2.312 179.052 176.600 0.233 0.000 0.984 66 E CA 1.255 57.767 56.400 0.186 0.000 0.806 66 E CB -0.330 29.426 29.700 0.093 0.000 0.750 66 E HN 0.116 nan 8.360 nan 0.000 0.458 67 A N 1.772 124.704 122.820 0.188 0.000 1.877 67 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 67 A C 1.960 179.642 177.584 0.163 0.000 1.186 67 A CA 1.571 53.701 52.037 0.154 0.000 0.620 67 A CB -0.318 18.745 19.000 0.106 0.000 0.822 67 A HN 0.047 nan 8.150 nan 0.000 0.443 68 K N -1.606 118.902 120.400 0.180 0.000 2.103 68 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 68 K C 1.747 178.451 176.600 0.173 0.000 1.048 68 K CA 1.596 57.969 56.287 0.144 0.000 0.930 68 K CB -0.340 32.239 32.500 0.132 0.000 0.716 68 K HN 0.505 nan 8.250 nan 0.000 0.444 69 F N 1.512 121.528 119.950 0.110 0.000 2.102 69 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 69 F C 2.246 178.166 175.800 0.199 0.000 1.105 69 F CA 1.393 59.502 58.000 0.182 0.000 1.239 69 F CB -0.357 38.723 39.000 0.132 0.000 0.991 69 F HN -0.009 nan 8.300 nan 0.000 0.474 70 A N 0.192 123.215 122.820 0.339 0.000 1.892 70 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 70 A C 2.137 179.773 177.584 0.088 0.000 1.188 70 A CA 2.234 54.396 52.037 0.208 0.000 0.631 70 A CB -0.912 18.209 19.000 0.201 0.000 0.822 70 A HN 0.394 nan 8.150 nan 0.000 0.447 71 K N 0.262 120.701 120.400 0.065 0.000 2.032 71 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 71 K C 2.020 178.572 176.600 -0.080 0.000 1.048 71 K CA 2.228 58.518 56.287 0.006 0.000 0.927 71 K CB -0.366 32.138 32.500 0.006 0.000 0.712 71 K HN 0.651 nan 8.250 nan 0.000 0.441 72 E N -1.201 118.903 120.200 -0.160 0.000 2.015 72 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 72 E C 1.933 178.229 176.600 -0.507 0.000 0.991 72 E CA 1.305 57.481 56.400 -0.374 0.000 0.802 72 E CB -0.317 29.053 29.700 -0.550 0.000 0.759 72 E HN 0.453 nan 8.360 nan 0.000 0.447 73 Y N -0.112 119.990 120.300 -0.330 0.000 2.200 73 Y HA -0.098 4.451 4.550 -0.000 0.000 0.290 73 Y C 2.480 178.295 175.900 -0.141 0.000 1.137 73 Y CA 1.509 59.426 58.100 -0.306 0.000 1.163 73 Y CB -0.206 37.920 38.460 -0.556 0.000 0.988 73 Y HN 0.162 nan 8.280 nan 0.000 0.518 74 M N -1.139 118.480 119.600 0.032 0.000 2.691 74 M HA 0.047 4.526 4.480 -0.000 0.000 0.261 74 M C 0.064 176.378 176.300 0.024 0.000 1.227 74 M CA 0.856 56.187 55.300 0.051 0.000 1.197 74 M CB 0.647 33.302 32.600 0.092 0.000 1.294 74 M HN 0.074 nan 8.290 nan 0.000 0.508 75 D N 2.286 122.695 120.400 0.016 0.000 2.772 75 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 75 D C -0.579 175.741 176.300 0.032 0.000 1.143 75 D CA 0.951 54.961 54.000 0.017 0.000 0.700 75 D CB -0.414 40.379 40.800 -0.011 0.000 1.076 75 D HN 0.500 nan 8.370 nan 0.000 0.430 76 K N -0.452 119.973 120.400 0.042 0.000 2.209 76 K HA 0.426 4.745 4.320 -0.000 0.000 0.252 76 K C 0.327 176.928 176.600 0.002 0.000 1.062 76 K CA -0.909 55.385 56.287 0.011 0.000 1.003 76 K CB 0.564 33.065 32.500 0.001 0.000 1.495 76 K HN -0.013 nan 8.250 nan 0.000 0.641 77 E N 1.125 121.261 120.200 -0.106 0.000 2.413 77 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 77 E C -0.536 176.138 176.600 0.123 0.000 1.015 77 E CA 0.456 56.721 56.400 -0.224 0.000 0.916 77 E CB 0.427 30.016 29.700 -0.185 0.000 0.947 77 E HN 0.238 nan 8.360 nan 0.000 0.440 78 I N 3.160 123.913 120.570 0.306 0.000 2.447 78 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 78 I C -0.363 175.796 176.117 0.070 0.000 1.023 78 I CA -0.511 60.924 61.300 0.224 0.000 1.083 78 I CB 1.164 39.262 38.000 0.163 0.000 1.245 78 I HN 0.368 nan 8.210 nan 0.000 0.434 79 H N 4.590 123.635 119.070 -0.042 0.000 2.646 79 H HA 0.396 4.952 4.556 -0.000 0.000 0.328 79 H C -0.872 174.454 175.328 -0.003 0.000 0.998 79 H CA -0.582 55.415 56.048 -0.085 0.000 1.225 79 H CB 2.084 31.717 29.762 -0.216 0.000 1.457 79 H HN 0.425 nan 8.280 nan 0.000 0.505 80 T N 3.472 118.086 114.554 0.100 0.000 2.807 80 T HA 0.255 4.605 4.350 -0.000 0.000 0.279 80 T C -1.056 173.771 174.700 0.211 0.000 0.993 80 T CA -0.663 61.518 62.100 0.136 0.000 0.970 80 T CB 1.211 70.149 68.868 0.117 0.000 0.950 80 T HN 0.470 nan 8.240 nan 0.000 0.441 81 Y N 1.665 121.996 120.300 0.052 0.000 2.457 81 Y HA 0.669 5.219 4.550 -0.001 0.000 0.343 81 Y C -0.879 174.883 175.900 -0.230 0.000 0.994 81 Y CA -0.810 57.260 58.100 -0.049 0.000 1.031 81 Y CB 1.982 40.311 38.460 -0.217 0.000 1.246 81 Y HN 0.651 nan 8.280 nan 0.000 0.449 82 S N 6.074 120.753 115.700 -1.702 0.000 2.536 82 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 82 S C -2.596 171.136 174.600 -1.446 0.000 1.134 82 S CA -1.604 55.599 58.200 -1.662 0.000 0.897 82 S CB 1.885 64.070 63.200 -1.693 0.000 1.094 82 S HN 0.511 nan 8.310 nan 0.000 0.473 83 P HA 0.201 nan 4.420 nan 0.000 0.226 83 P C 0.002 177.162 177.300 -0.234 0.000 1.153 83 P CA 0.629 63.533 63.100 -0.326 0.000 0.777 83 P CB 0.152 31.788 31.700 -0.108 0.000 0.794 84 A N -1.120 121.480 122.820 -0.365 0.000 3.453 84 A HA 0.396 4.715 4.320 -0.000 0.000 0.262 84 A C -0.547 176.920 177.584 -0.195 0.000 1.026 84 A CA -0.524 51.404 52.037 -0.182 0.000 0.938 84 A CB -0.879 18.040 19.000 -0.136 0.000 1.246 84 A HN -0.154 nan 8.150 nan 0.000 0.546 85 F N 1.188 121.144 119.950 0.010 0.000 2.506 85 F HA 0.327 4.854 4.527 -0.001 0.000 0.351 85 F C 1.024 176.831 175.800 0.012 0.000 1.136 85 F CA 0.977 58.928 58.000 -0.082 0.000 1.298 85 F CB 0.808 39.659 39.000 -0.247 0.000 1.145 85 F HN 0.257 nan 8.300 nan 0.000 0.593 86 K N 1.808 122.284 120.400 0.127 0.000 2.208 86 K HA 0.236 4.555 4.320 -0.000 0.000 0.247 86 K C 0.738 177.419 176.600 0.136 0.000 0.953 86 K CA -0.770 55.613 56.287 0.160 0.000 0.837 86 K CB 1.816 34.355 32.500 0.065 0.000 1.131 86 K HN 0.587 nan 8.250 nan 0.000 0.431 87 E N 1.055 121.423 120.200 0.280 0.000 2.160 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 87 E C 0.851 177.517 176.600 0.111 0.000 0.991 87 E CA 1.692 58.252 56.400 0.267 0.000 0.810 87 E CB 0.055 29.893 29.700 0.231 0.000 0.742 87 E HN 0.585 nan 8.360 nan 0.000 0.466 88 D N 0.353 120.795 120.400 0.069 0.000 2.363 88 D HA -0.155 4.484 4.640 -0.000 0.000 0.220 88 D C 1.223 177.534 176.300 0.019 0.000 0.994 88 D CA 0.875 54.900 54.000 0.041 0.000 0.890 88 D CB -0.185 40.636 40.800 0.035 0.000 0.906 88 D HN 0.516 nan 8.370 nan 0.000 0.530 89 E N -0.835 119.363 120.200 -0.004 0.000 2.508 89 E HA 0.106 4.455 4.350 -0.000 0.000 0.217 89 E C 1.696 178.254 176.600 -0.070 0.000 0.896 89 E CA -0.501 55.888 56.400 -0.019 0.000 1.118 89 E CB -0.414 29.278 29.700 -0.014 0.000 1.133 89 E HN 0.080 nan 8.360 nan 0.000 0.526 90 I N 2.857 123.337 120.570 -0.150 0.000 2.264 90 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 90 I C 2.093 178.114 176.117 -0.160 0.000 1.111 90 I CA 1.813 62.939 61.300 -0.290 0.000 1.382 90 I CB -0.501 37.182 38.000 -0.529 0.000 1.060 90 I HN 0.239 nan 8.210 nan 0.000 0.418 91 G N -0.559 108.198 108.800 -0.071 0.000 2.459 91 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 91 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 91 G C 1.632 176.506 174.900 -0.043 0.000 1.183 91 G CA 0.908 45.986 45.100 -0.037 0.000 0.776 91 G HN 0.523 nan 8.290 nan 0.000 0.552 92 E N -0.147 120.034 120.200 -0.031 0.000 2.107 92 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 92 E C 2.528 179.105 176.600 -0.037 0.000 0.982 92 E CA 0.282 56.671 56.400 -0.019 0.000 0.809 92 E CB -0.132 29.575 29.700 0.012 0.000 0.756 92 E HN 0.522 nan 8.360 nan 0.000 0.459 93 I N 1.008 121.541 120.570 -0.061 0.000 2.226 93 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 93 I C 2.554 178.594 176.117 -0.128 0.000 1.100 93 I CA 1.056 62.304 61.300 -0.086 0.000 1.374 93 I CB -0.316 37.606 38.000 -0.131 0.000 1.057 93 I HN 0.167 nan 8.210 nan 0.000 0.413 94 A N 0.760 123.494 122.820 -0.144 0.000 1.908 94 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 94 A C 2.476 179.998 177.584 -0.104 0.000 1.181 94 A CA 2.289 54.251 52.037 -0.125 0.000 0.627 94 A CB -0.847 18.100 19.000 -0.088 0.000 0.818 94 A HN 0.540 nan 8.150 nan 0.000 0.445 95 S N -0.604 115.047 115.700 -0.081 0.000 2.453 95 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 95 S C 1.681 176.220 174.600 -0.102 0.000 1.005 95 S CA 1.235 59.390 58.200 -0.076 0.000 0.949 95 S CB -0.398 62.773 63.200 -0.048 0.000 0.774 95 S HN 0.443 nan 8.310 nan 0.000 0.510 96 L N 0.856 122.019 121.223 -0.099 0.000 2.298 96 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 96 L C 0.622 177.384 176.870 -0.180 0.000 1.084 96 L CA 0.132 54.911 54.840 -0.101 0.000 0.816 96 L CB -0.161 41.876 42.059 -0.037 0.000 0.967 96 L HN 0.169 nan 8.230 nan 0.000 0.460 97 S N -1.232 114.355 115.700 -0.188 0.000 2.537 97 S HA 0.154 4.624 4.470 -0.000 0.000 0.275 97 S C 0.466 174.863 174.600 -0.339 0.000 1.272 97 S CA -0.513 57.567 58.200 -0.200 0.000 1.050 97 S CB 1.236 64.352 63.200 -0.140 0.000 0.961 97 S HN 0.182 nan 8.310 nan 0.000 0.496 98 H N 0.977 119.927 119.070 -0.199 0.000 2.343 98 H HA 0.138 4.693 4.556 -0.000 0.000 0.303 98 H C 0.329 175.593 175.328 -0.107 0.000 1.068 98 H CA 1.117 57.046 56.048 -0.198 0.000 1.359 98 H CB 0.097 29.668 29.762 -0.319 0.000 1.402 98 H HN 0.611 nan 8.280 nan 0.000 0.515 99 H N -0.474 118.318 119.070 -0.463 0.000 2.492 99 H HA 0.463 5.019 4.556 -0.000 0.000 0.345 99 H C -0.631 174.556 175.328 -0.236 0.000 1.136 99 H CA -0.761 55.056 56.048 -0.386 0.000 1.202 99 H CB 2.154 31.484 29.762 -0.720 0.000 1.524 99 H HN 0.020 nan 8.280 nan 0.000 0.506 100 I N 3.136 123.665 120.570 -0.067 0.000 2.465 100 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 100 I C -0.701 175.269 176.117 -0.245 0.000 1.014 100 I CA -0.843 60.317 61.300 -0.233 0.000 1.093 100 I CB 2.128 39.839 38.000 -0.481 0.000 1.267 100 I HN 0.206 nan 8.210 nan 0.000 0.431 101 V N 6.552 126.389 119.914 -0.128 0.000 2.409 101 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 101 V C -0.436 175.701 176.094 0.072 0.000 1.020 101 V CA -0.538 61.775 62.300 0.022 0.000 0.848 101 V CB 1.443 33.342 31.823 0.128 0.000 0.990 101 V HN 0.354 nan 8.190 nan 0.000 0.430 102 F N 2.549 122.698 119.950 0.333 0.000 2.377 102 F HA 0.383 4.910 4.527 -0.000 0.000 0.328 102 F C 1.526 177.532 175.800 0.343 0.000 1.094 102 F CA -0.459 57.764 58.000 0.371 0.000 1.093 102 F CB 0.775 39.958 39.000 0.306 0.000 1.214 102 F HN 0.482 nan 8.300 nan 0.000 0.518 103 N N -0.298 118.713 118.700 0.519 0.000 2.424 103 N HA -0.046 4.694 4.740 -0.000 0.000 0.178 103 N C -0.358 175.325 175.510 0.290 0.000 1.060 103 N CA 0.541 53.843 53.050 0.420 0.000 0.901 103 N CB 0.370 39.037 38.487 0.299 0.000 0.979 103 N HN 0.635 nan 8.380 nan 0.000 0.451 104 S N -1.514 114.338 115.700 0.253 0.000 2.596 104 S HA 0.320 4.789 4.470 -0.000 0.000 0.270 104 S C 0.819 175.454 174.600 0.057 0.000 1.155 104 S CA -0.821 57.461 58.200 0.136 0.000 0.827 104 S CB 0.856 64.120 63.200 0.106 0.000 1.130 104 S HN -0.014 nan 8.310 nan 0.000 0.467 105 L N 0.981 122.169 121.223 -0.058 0.000 2.093 105 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 105 L C 3.056 179.704 176.870 -0.370 0.000 1.085 105 L CA 1.692 56.390 54.840 -0.237 0.000 0.755 105 L CB -1.023 40.878 42.059 -0.263 0.000 0.904 105 L HN 0.955 nan 8.230 nan 0.000 0.435 106 A N -0.554 122.171 122.820 -0.159 0.000 1.883 106 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 106 A C 2.269 179.755 177.584 -0.164 0.000 1.186 106 A CA 1.507 53.473 52.037 -0.117 0.000 0.624 106 A CB -0.441 18.531 19.000 -0.047 0.000 0.822 106 A HN 0.420 nan 8.150 nan 0.000 0.444 107 Q N -1.724 118.033 119.800 -0.071 0.000 2.079 107 Q HA -0.151 4.188 4.340 -0.000 0.000 0.200 107 Q C 1.996 177.789 176.000 -0.344 0.000 0.974 107 Q CA 1.517 57.322 55.803 0.004 0.000 0.840 107 Q CB -0.420 28.512 28.738 0.324 0.000 0.898 107 Q HN 0.760 nan 8.270 nan 0.000 0.430 108 F N 1.271 120.783 119.950 -0.730 0.000 2.069 108 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 108 F C 1.899 177.328 175.800 -0.618 0.000 1.113 108 F CA 1.886 59.170 58.000 -1.194 0.000 1.214 108 F CB -0.798 37.803 39.000 -0.666 0.000 0.978 108 F HN 0.171 nan 8.300 nan 0.000 0.474 109 H N -0.526 118.079 119.070 -0.775 0.000 2.421 109 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 109 H C 2.270 177.268 175.328 -0.551 0.000 1.087 109 H CA 1.202 56.785 56.048 -0.776 0.000 1.330 109 H CB -0.071 29.383 29.762 -0.515 0.000 1.388 109 H HN 0.275 nan 8.280 nan 0.000 0.526 110 K N 0.450 120.593 120.400 -0.427 0.000 2.103 110 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 110 K C 0.436 176.672 176.600 -0.607 0.000 1.052 110 K CA 1.110 57.052 56.287 -0.574 0.000 0.945 110 K CB 0.236 32.237 32.500 -0.832 0.000 0.722 110 K HN 0.178 nan 8.250 nan 0.000 0.443 111 F N 0.515 120.344 119.950 -0.202 0.000 2.682 111 F HA 0.189 4.716 4.527 -0.000 0.000 0.308 111 F C 2.021 177.801 175.800 -0.033 0.000 1.093 111 F CA -0.299 57.652 58.000 -0.081 0.000 1.244 111 F CB -0.007 39.016 39.000 0.038 0.000 1.052 111 F HN 0.088 nan 8.300 nan 0.000 0.573 112 Q N 0.962 120.754 119.800 -0.014 0.000 2.077 112 Q HA -0.240 4.099 4.340 -0.000 0.000 0.206 112 Q C 2.249 178.303 176.000 0.090 0.000 0.989 112 Q CA 2.697 58.535 55.803 0.060 0.000 0.853 112 Q CB -0.120 28.518 28.738 -0.167 0.000 0.907 112 Q HN 0.374 nan 8.270 nan 0.000 0.418 113 S N -0.878 114.840 115.700 0.030 0.000 2.515 113 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 113 S C 1.311 175.950 174.600 0.066 0.000 0.987 113 S CA 0.394 58.614 58.200 0.034 0.000 0.936 113 S CB 0.144 63.341 63.200 -0.005 0.000 0.766 113 S HN 0.256 nan 8.310 nan 0.000 0.528 114 K N 1.631 122.098 120.400 0.112 0.000 2.374 114 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 114 K C 0.742 177.394 176.600 0.087 0.000 1.023 114 K CA 0.710 57.059 56.287 0.104 0.000 1.103 114 K CB 0.440 33.030 32.500 0.150 0.000 0.848 114 K HN 0.674 nan 8.250 nan 0.000 0.528 115 T N -2.703 111.924 114.554 0.120 0.000 3.415 115 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 115 T C 0.975 175.738 174.700 0.105 0.000 1.007 115 T CA -0.412 61.753 62.100 0.107 0.000 0.958 115 T CB 0.440 69.420 68.868 0.186 0.000 1.171 115 T HN -0.065 nan 8.240 nan 0.000 0.500 116 Q N 1.021 120.870 119.800 0.081 0.000 2.291 116 Q HA 0.105 4.445 4.340 -0.000 0.000 0.205 116 Q C 1.725 177.762 176.000 0.063 0.000 0.970 116 Q CA 0.921 56.771 55.803 0.078 0.000 0.876 116 Q CB -0.004 28.771 28.738 0.061 0.000 0.935 116 Q HN 0.512 nan 8.270 nan 0.000 0.455 117 K N 0.225 120.649 120.400 0.040 0.000 2.374 117 K HA 0.092 4.412 4.320 -0.000 0.000 0.196 117 K C -0.382 176.229 176.600 0.019 0.000 1.023 117 K CA -0.053 56.249 56.287 0.026 0.000 1.103 117 K CB 0.373 32.877 32.500 0.005 0.000 0.848 117 K HN 0.188 nan 8.250 nan 0.000 0.528 118 N N -0.124 118.592 118.700 0.027 0.000 2.443 118 N HA 0.104 4.844 4.740 -0.000 0.000 0.293 118 N C -1.026 174.522 175.510 0.062 0.000 1.159 118 N CA -0.488 52.571 53.050 0.016 0.000 0.904 118 N CB 1.704 40.177 38.487 -0.023 0.000 1.214 118 N HN -0.218 nan 8.380 nan 0.000 0.513 119 S N 0.881 116.620 115.700 0.065 0.000 2.452 119 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 119 S C -0.702 173.965 174.600 0.111 0.000 1.171 119 S CA -0.725 57.532 58.200 0.096 0.000 1.064 119 S CB -0.261 62.974 63.200 0.058 0.000 0.967 119 S HN 0.305 nan 8.310 nan 0.000 0.484 120 L N 4.578 125.875 121.223 0.124 0.000 2.295 120 L HA 0.711 5.051 4.340 -0.000 0.000 0.285 120 L C 0.821 177.703 176.870 0.019 0.000 1.035 120 L CA -0.703 54.197 54.840 0.101 0.000 0.806 120 L CB 1.586 43.748 42.059 0.172 0.000 1.214 120 L HN 0.741 nan 8.230 nan 0.000 0.426 121 G N 2.972 111.809 108.800 0.062 0.000 2.630 121 G HA2 0.788 4.748 3.960 -0.000 0.000 0.296 121 G HA3 0.788 4.748 3.960 -0.000 0.000 0.296 121 G C -1.305 173.620 174.900 0.041 0.000 1.285 121 G CA -0.637 44.433 45.100 -0.050 0.000 0.958 121 G HN 0.369 nan 8.290 nan 0.000 0.479 122 L N 0.142 121.392 121.223 0.045 0.000 2.362 122 L HA 0.585 4.924 4.340 -0.000 0.000 0.271 122 L C 0.344 177.358 176.870 0.240 0.000 1.002 122 L CA -0.941 53.995 54.840 0.161 0.000 0.818 122 L CB 2.410 44.537 42.059 0.113 0.000 1.298 122 L HN 0.525 nan 8.230 nan 0.000 0.420 123 R N 1.367 122.023 120.500 0.259 0.000 2.308 123 R HA 0.472 4.811 4.340 -0.000 0.000 0.305 123 R C -1.293 175.162 176.300 0.258 0.000 1.053 123 R CA -0.333 55.911 56.100 0.240 0.000 0.957 123 R CB 0.864 31.236 30.300 0.121 0.000 1.022 123 R HN 0.660 nan 8.270 nan 0.000 0.461 124 C N 3.985 123.377 119.300 0.154 0.000 2.329 124 C HA 0.304 4.764 4.460 -0.000 0.000 0.329 124 C C -0.004 175.029 174.990 0.071 0.000 1.275 124 C CA -0.961 58.051 59.018 -0.011 0.000 1.726 124 C CB 0.666 28.044 27.740 -0.603 0.000 2.291 124 C HN 0.762 nan 8.230 nan 0.000 0.514 125 N N 2.399 121.248 118.700 0.248 0.000 2.415 125 N HA 0.135 4.875 4.740 -0.000 0.000 0.246 125 N C 0.583 176.269 175.510 0.293 0.000 1.078 125 N CA -0.023 53.173 53.050 0.244 0.000 0.942 125 N CB 1.086 39.729 38.487 0.261 0.000 1.140 125 N HN 0.488 nan 8.380 nan 0.000 0.501 126 V N 3.081 123.097 119.914 0.170 0.000 3.041 126 V HA -0.014 4.105 4.120 -0.000 0.000 0.260 126 V C 0.277 176.494 176.094 0.204 0.000 1.105 126 V CA 0.518 62.937 62.300 0.198 0.000 1.125 126 V CB -1.169 30.628 31.823 -0.044 0.000 0.730 126 V HN 0.802 nan 8.190 nan 0.000 0.479 127 E N -0.428 119.878 120.200 0.178 0.000 2.313 127 E HA -0.229 4.120 4.350 -0.000 0.000 0.190 127 E C -0.736 176.004 176.600 0.233 0.000 1.406 127 E CA 0.242 56.738 56.400 0.160 0.000 0.668 127 E CB -0.953 28.831 29.700 0.139 0.000 1.135 127 E HN 0.422 nan 8.360 nan 0.000 0.375 128 F N 0.403 120.342 119.950 -0.019 0.000 2.631 128 F HA 0.412 4.938 4.527 -0.001 0.000 0.308 128 F C 0.206 175.978 175.800 -0.046 0.000 1.097 128 F CA -0.161 57.817 58.000 -0.037 0.000 0.952 128 F CB 1.370 40.336 39.000 -0.056 0.000 1.307 128 F HN 0.025 nan 8.300 nan 0.000 0.450 141 R N 0.015 120.435 120.500 -0.135 0.000 2.543 141 R HA 0.397 4.737 4.340 -0.000 0.000 0.277 141 R C 0.312 176.455 176.300 -0.261 0.000 1.074 141 R CA -0.008 55.893 56.100 -0.331 0.000 1.076 141 R CB -0.049 29.896 30.300 -0.591 0.000 0.993 141 R HN 0.429 nan 8.270 nan 0.000 0.459 142 Y N -0.978 119.350 120.300 0.046 0.000 4.798 142 Y HA -0.321 4.229 4.550 -0.000 0.000 0.237 142 Y C 0.474 176.408 175.900 0.056 0.000 1.017 142 Y CA 0.889 59.017 58.100 0.047 0.000 2.010 142 Y CB -2.405 36.076 38.460 0.036 0.000 1.582 142 Y HN 0.541 nan 8.280 nan 0.000 0.621 143 S N 1.399 117.193 115.700 0.156 0.000 2.549 143 S HA 0.185 4.655 4.470 -0.000 0.000 0.286 143 S C 1.440 176.129 174.600 0.148 0.000 1.314 143 S CA 0.104 58.386 58.200 0.137 0.000 1.062 143 S CB 0.604 63.871 63.200 0.111 0.000 0.865 143 S HN 0.494 nan 8.310 nan 0.000 0.498 144 R N 4.080 124.662 120.500 0.138 0.000 2.310 144 R HA 0.209 4.548 4.340 -0.000 0.000 0.202 144 R C -0.286 176.108 176.300 0.156 0.000 0.933 144 R CA 0.128 56.308 56.100 0.134 0.000 1.054 144 R CB -0.361 30.003 30.300 0.107 0.000 0.985 144 R HN 0.523 nan 8.270 nan 0.000 0.489 145 L N 1.874 123.198 121.223 0.169 0.000 2.272 145 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 145 L C 0.390 177.381 176.870 0.202 0.000 1.032 145 L CA 0.076 55.038 54.840 0.204 0.000 0.810 145 L CB 1.658 43.835 42.059 0.196 0.000 1.205 145 L HN 0.448 nan 8.230 nan 0.000 0.422 146 G N 3.402 112.341 108.800 0.233 0.000 2.781 146 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.683 146 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.683 146 G C -0.890 174.169 174.900 0.265 0.000 1.390 146 G CA -0.900 44.348 45.100 0.246 0.000 0.850 146 G HN 0.512 nan 8.290 nan 0.000 0.557 147 I N 0.808 121.579 120.570 0.335 0.000 2.359 147 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 147 I C 1.173 177.603 176.117 0.521 0.000 0.987 147 I CA -0.714 60.814 61.300 0.379 0.000 1.225 147 I CB 1.453 39.681 38.000 0.381 0.000 1.366 147 I HN 0.466 nan 8.210 nan 0.000 0.466 148 R N 3.431 124.165 120.500 0.389 0.000 2.582 148 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 148 R C 1.110 177.578 176.300 0.279 0.000 1.078 148 R CA -0.173 56.133 56.100 0.343 0.000 1.127 148 R CB 0.811 31.230 30.300 0.199 0.000 1.038 148 R HN 0.824 nan 8.270 nan 0.000 0.500 149 A N 2.948 125.710 122.820 -0.097 0.000 1.972 149 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 149 A C 1.840 179.424 177.584 0.000 0.000 1.169 149 A CA 1.746 53.471 52.037 -0.520 0.000 0.635 149 A CB -0.452 17.898 19.000 -1.082 0.000 0.810 149 A HN 0.841 nan 8.150 nan 0.000 0.446 150 K N -0.784 119.644 120.400 0.047 0.000 2.209 150 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 150 K C 0.315 176.991 176.600 0.126 0.000 1.048 150 K CA 1.579 57.927 56.287 0.102 0.000 0.940 150 K CB -0.305 32.236 32.500 0.069 0.000 0.729 150 K HN 0.216 nan 8.250 nan 0.000 0.451 151 D N 0.201 120.689 120.400 0.147 0.000 2.349 151 D HA 0.022 4.661 4.640 -0.000 0.000 0.224 151 D C 0.931 177.230 176.300 -0.002 0.000 1.029 151 D CA 0.420 54.474 54.000 0.089 0.000 0.879 151 D CB -0.089 40.764 40.800 0.088 0.000 0.906 151 D HN 0.258 nan 8.370 nan 0.000 0.528 152 F N 1.018 120.821 119.950 -0.245 0.000 2.710 152 F HA 0.023 4.549 4.527 -0.000 0.000 0.298 152 F C 1.246 176.812 175.800 -0.390 0.000 1.137 152 F CA 0.201 57.846 58.000 -0.592 0.000 1.444 152 F CB 0.358 38.429 39.000 -1.548 0.000 1.111 152 F HN -0.290 nan 8.300 nan 0.000 0.580 153 E N 1.667 121.931 120.200 0.107 0.000 2.366 153 E HA -0.054 4.296 4.350 -0.000 0.000 0.266 153 E C 0.196 176.883 176.600 0.145 0.000 1.015 153 E CA 0.189 56.750 56.400 0.268 0.000 0.906 153 E CB 0.162 30.011 29.700 0.250 0.000 0.979 153 E HN 0.245 nan 8.360 nan 0.000 0.443 154 N N 0.516 119.326 118.700 0.184 0.000 2.741 154 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 154 N C -0.688 174.860 175.510 0.063 0.000 1.112 154 N CA 0.524 53.644 53.050 0.117 0.000 0.750 154 N CB -1.188 37.352 38.487 0.089 0.000 1.119 154 N HN 0.144 nan 8.380 nan 0.000 0.561 155 V N 0.937 120.864 119.914 0.021 0.000 2.481 155 V HA 0.153 4.272 4.120 -0.000 0.000 0.286 155 V C 0.634 176.745 176.094 0.028 0.000 1.042 155 V CA -0.782 61.513 62.300 -0.008 0.000 0.928 155 V CB 1.916 33.666 31.823 -0.122 0.000 0.986 155 V HN 0.060 nan 8.190 nan 0.000 0.462 156 D N 4.227 124.668 120.400 0.068 0.000 2.363 156 D HA 0.100 4.739 4.640 -0.000 0.000 0.263 156 D C 0.439 176.813 176.300 0.125 0.000 1.258 156 D CA 0.353 54.407 54.000 0.091 0.000 0.907 156 D CB 0.759 41.608 40.800 0.081 0.000 1.107 156 D HN 0.466 nan 8.370 nan 0.000 0.495 157 L N 3.770 125.047 121.223 0.090 0.000 2.818 157 L HA 0.134 4.474 4.340 -0.000 0.000 0.243 157 L C 1.567 178.483 176.870 0.077 0.000 1.185 157 L CA -0.382 54.493 54.840 0.060 0.000 0.988 157 L CB -0.097 41.973 42.059 0.019 0.000 1.292 157 L HN 0.229 nan 8.230 nan 0.000 0.519 158 N N 1.729 120.494 118.700 0.107 0.000 2.094 158 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 158 N C 1.837 177.407 175.510 0.100 0.000 1.023 158 N CA 1.695 54.803 53.050 0.096 0.000 0.857 158 N CB -0.019 38.523 38.487 0.092 0.000 1.013 158 N HN 0.375 nan 8.380 nan 0.000 0.426 159 A N -0.247 122.666 122.820 0.154 0.000 2.208 159 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 159 A C 0.431 178.059 177.584 0.074 0.000 1.161 159 A CA 0.104 52.246 52.037 0.176 0.000 0.782 159 A CB 0.060 19.267 19.000 0.345 0.000 0.816 159 A HN 0.047 nan 8.150 nan 0.000 0.477 160 I N 0.545 121.093 120.570 -0.036 0.000 2.315 160 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 160 I C 0.528 176.552 176.117 -0.155 0.000 1.006 160 I CA 0.098 61.293 61.300 -0.175 0.000 1.265 160 I CB 0.860 38.697 38.000 -0.272 0.000 1.387 160 I HN 0.330 nan 8.210 nan 0.000 0.475 161 E N 3.497 123.558 120.200 -0.233 0.000 2.473 161 E HA 0.246 4.595 4.350 -0.000 0.000 0.204 161 E C 0.753 176.845 176.600 -0.846 0.000 0.994 161 E CA -0.099 56.112 56.400 -0.315 0.000 0.945 161 E CB 1.131 30.777 29.700 -0.090 0.000 0.990 161 E HN 0.806 nan 8.360 nan 0.000 0.493 162 G N 0.444 108.528 108.800 -1.193 0.000 2.660 162 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 162 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 162 G C -1.407 173.025 174.900 -0.780 0.000 1.369 162 G CA -0.669 43.357 45.100 -1.790 0.000 0.912 162 G HN -0.062 nan 8.290 nan 0.000 0.479 163 L N 0.907 121.918 121.223 -0.353 0.000 2.342 163 L HA 0.576 4.915 4.340 -0.000 0.000 0.271 163 L C -0.591 176.393 176.870 0.190 0.000 1.008 163 L CA -1.111 53.757 54.840 0.047 0.000 0.818 163 L CB 2.515 44.722 42.059 0.247 0.000 1.296 163 L HN 0.604 nan 8.230 nan 0.000 0.427 164 H N 2.993 122.111 119.070 0.080 0.000 2.679 164 H HA 0.497 5.053 4.556 -0.000 0.000 0.360 164 H C -1.751 173.533 175.328 -0.073 0.000 1.105 164 H CA -0.544 55.513 56.048 0.015 0.000 1.196 164 H CB 2.058 31.866 29.762 0.075 0.000 1.636 164 H HN 0.470 nan 8.280 nan 0.000 0.531 165 F N 2.355 121.960 119.950 -0.574 0.000 2.593 165 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 165 F C -1.455 174.066 175.800 -0.465 0.000 1.060 165 F CA -1.105 56.616 58.000 -0.465 0.000 0.940 165 F CB 1.586 40.271 39.000 -0.526 0.000 1.268 165 F HN 0.583 nan 8.300 nan 0.000 0.475 166 H N 1.413 120.441 119.070 -0.070 0.000 3.108 166 H HA 0.704 5.259 4.556 -0.000 0.000 0.329 166 H C -1.047 174.327 175.328 0.077 0.000 0.978 166 H CA -0.180 55.843 56.048 -0.042 0.000 1.413 166 H CB 1.704 31.431 29.762 -0.058 0.000 1.670 166 H HN 1.011 nan 8.280 nan 0.000 0.512 167 A N 5.571 128.230 122.820 -0.268 0.000 2.671 167 A HA 0.357 4.677 4.320 -0.000 0.000 0.265 167 A C -0.927 176.515 177.584 -0.238 0.000 1.148 167 A CA -0.139 51.803 52.037 -0.159 0.000 0.977 167 A CB 0.275 19.265 19.000 -0.016 0.000 1.242 167 A HN 0.482 nan 8.150 nan 0.000 0.591 168 L N -1.308 119.648 121.223 -0.445 0.000 2.350 168 L HA 0.661 5.001 4.340 -0.000 0.000 0.260 168 L C -1.053 175.623 176.870 -0.324 0.000 1.015 168 L CA -0.993 53.664 54.840 -0.306 0.000 0.821 168 L CB 2.456 44.372 42.059 -0.239 0.000 1.370 168 L HN 0.147 nan 8.230 nan 0.000 0.416 169 C N 1.458 120.628 119.300 -0.215 0.000 2.599 169 C HA 0.333 4.793 4.460 -0.000 0.000 0.354 169 C C -0.021 174.831 174.990 -0.230 0.000 1.092 169 C CA -0.319 58.578 59.018 -0.202 0.000 1.280 169 C CB 0.040 27.685 27.740 -0.157 0.000 1.829 169 C HN 1.001 nan 8.230 nan 0.000 0.454 170 E N 2.527 122.519 120.200 -0.347 0.000 2.297 170 E HA -0.179 4.170 4.350 -0.000 0.000 0.228 170 E C 0.050 176.517 176.600 -0.222 0.000 1.213 170 E CA 0.780 56.844 56.400 -0.560 0.000 0.712 170 E CB -0.462 28.906 29.700 -0.554 0.000 1.202 170 E HN 0.731 nan 8.360 nan 0.000 0.376 171 E N 0.011 120.153 120.200 -0.097 0.000 2.316 171 E HA 0.450 4.800 4.350 -0.000 0.000 0.258 171 E C 0.248 176.968 176.600 0.201 0.000 0.952 171 E CA -0.324 56.094 56.400 0.030 0.000 0.818 171 E CB 1.590 31.284 29.700 -0.010 0.000 1.260 171 E HN 0.197 nan 8.360 nan 0.000 0.416 172 S N -0.749 115.024 115.700 0.122 0.000 2.707 172 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 172 S C 0.978 175.554 174.600 -0.039 0.000 1.179 172 S CA -0.031 58.167 58.200 -0.003 0.000 0.992 172 S CB 1.397 64.536 63.200 -0.103 0.000 1.030 172 S HN 0.528 nan 8.310 nan 0.000 0.554 173 A N 0.593 123.166 122.820 -0.411 0.000 1.930 173 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 173 A C 1.670 179.202 177.584 -0.087 0.000 1.175 173 A CA 1.517 53.429 52.037 -0.209 0.000 0.627 173 A CB -1.137 17.638 19.000 -0.376 0.000 0.815 173 A HN 0.845 nan 8.150 nan 0.000 0.443 174 D N 0.412 120.745 120.400 -0.112 0.000 2.149 174 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 174 D C 2.148 178.445 176.300 -0.004 0.000 0.990 174 D CA 1.580 55.550 54.000 -0.050 0.000 0.839 174 D CB -0.402 40.367 40.800 -0.053 0.000 0.948 174 D HN 0.449 nan 8.370 nan 0.000 0.460 175 A N 0.580 123.407 122.820 0.012 0.000 1.898 175 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 175 A C 2.130 179.754 177.584 0.066 0.000 1.181 175 A CA 0.872 52.940 52.037 0.052 0.000 0.620 175 A CB -0.646 18.379 19.000 0.042 0.000 0.819 175 A HN 0.246 nan 8.150 nan 0.000 0.442 176 L N 0.419 121.690 121.223 0.081 0.000 2.012 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 176 L C 2.234 179.085 176.870 -0.031 0.000 1.073 176 L CA 2.833 57.713 54.840 0.067 0.000 0.748 176 L CB -0.796 41.337 42.059 0.123 0.000 0.891 176 L HN 0.620 nan 8.230 nan 0.000 0.431 177 E N -0.366 119.825 120.200 -0.015 0.000 2.065 177 E HA -0.317 4.032 4.350 -0.000 0.000 0.201 177 E C 2.072 178.640 176.600 -0.053 0.000 1.016 177 E CA 1.698 58.082 56.400 -0.026 0.000 0.818 177 E CB -0.324 29.371 29.700 -0.009 0.000 0.749 177 E HN 0.637 nan 8.360 nan 0.000 0.453 178 A N 0.353 123.158 122.820 -0.025 0.000 1.908 178 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 178 A C 2.435 179.872 177.584 -0.245 0.000 1.181 178 A CA 1.655 53.663 52.037 -0.048 0.000 0.627 178 A CB -0.657 18.444 19.000 0.168 0.000 0.818 178 A HN 0.255 nan 8.150 nan 0.000 0.445 179 V N -0.085 119.725 119.914 -0.174 0.000 2.358 179 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 179 V C 2.533 178.365 176.094 -0.437 0.000 1.047 179 V CA 1.788 63.880 62.300 -0.348 0.000 1.035 179 V CB -0.709 30.935 31.823 -0.297 0.000 0.658 179 V HN 0.558 nan 8.190 nan 0.000 0.452 180 L N -0.490 120.541 121.223 -0.320 0.000 2.046 180 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 180 L C 2.628 179.471 176.870 -0.044 0.000 1.077 180 L CA 1.631 56.357 54.840 -0.190 0.000 0.747 180 L CB -0.575 41.414 42.059 -0.117 0.000 0.896 180 L HN 0.290 nan 8.230 nan 0.000 0.432 181 K N -0.414 119.924 120.400 -0.105 0.000 2.032 181 K HA -0.173 4.146 4.320 -0.000 0.000 0.209 181 K C 1.987 178.503 176.600 -0.141 0.000 1.048 181 K CA 1.479 57.709 56.287 -0.095 0.000 0.927 181 K CB -0.322 32.105 32.500 -0.121 0.000 0.712 181 K HN 0.149 nan 8.250 nan 0.000 0.441 182 V N 0.929 120.674 119.914 -0.282 0.000 2.379 182 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 182 V C 1.977 178.032 176.094 -0.064 0.000 1.044 182 V CA 1.458 63.592 62.300 -0.275 0.000 1.036 182 V CB -0.534 30.953 31.823 -0.560 0.000 0.664 182 V HN 0.205 nan 8.190 nan 0.000 0.453 183 F N 1.613 121.418 119.950 -0.241 0.000 2.095 183 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 183 F C 2.366 178.212 175.800 0.077 0.000 1.104 183 F CA 2.061 59.994 58.000 -0.111 0.000 1.232 183 F CB -0.280 38.464 39.000 -0.427 0.000 0.987 183 F HN 0.234 nan 8.300 nan 0.000 0.475 184 E N -0.346 119.838 120.200 -0.027 0.000 2.106 184 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 184 E C 2.178 178.714 176.600 -0.108 0.000 0.984 184 E CA 1.065 57.416 56.400 -0.081 0.000 0.806 184 E CB -0.365 29.416 29.700 0.134 0.000 0.750 184 E HN 0.562 nan 8.360 nan 0.000 0.458 185 E N 1.375 121.525 120.200 -0.084 0.000 2.051 185 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 185 E C 1.755 178.261 176.600 -0.156 0.000 0.991 185 E CA 1.121 57.457 56.400 -0.107 0.000 0.799 185 E CB 0.177 29.819 29.700 -0.097 0.000 0.748 185 E HN 0.106 nan 8.360 nan 0.000 0.449 186 K N -1.082 119.231 120.400 -0.146 0.000 2.186 186 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 186 K C 1.422 177.749 176.600 -0.456 0.000 1.052 186 K CA 0.775 56.892 56.287 -0.284 0.000 0.965 186 K CB 0.191 32.515 32.500 -0.293 0.000 0.746 186 K HN 0.098 nan 8.250 nan 0.000 0.457 187 F N -0.774 118.986 119.950 -0.316 0.000 2.706 187 F HA 0.229 4.756 4.527 -0.000 0.000 0.313 187 F C 1.893 177.439 175.800 -0.423 0.000 1.096 187 F CA -0.424 57.404 58.000 -0.287 0.000 1.219 187 F CB 0.309 38.995 39.000 -0.523 0.000 1.051 187 F HN 0.012 nan 8.300 nan 0.000 0.568 188 G N 1.809 110.417 108.800 -0.321 0.000 2.606 188 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.221 188 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.221 188 G C 1.789 176.509 174.900 -0.300 0.000 1.152 188 G CA 1.606 46.532 45.100 -0.290 0.000 0.765 188 G HN 0.468 nan 8.290 nan 0.000 0.595 189 K N -1.007 119.082 120.400 -0.519 0.000 2.362 189 K HA -0.046 4.273 4.320 -0.000 0.000 0.200 189 K C 1.518 177.786 176.600 -0.554 0.000 1.046 189 K CA 0.989 56.913 56.287 -0.605 0.000 0.952 189 K CB -0.138 31.853 32.500 -0.849 0.000 0.753 189 K HN 0.535 nan 8.250 nan 0.000 0.466 190 W N 0.741 122.002 121.300 -0.065 0.000 3.127 190 W HA 0.294 4.953 4.660 -0.001 0.000 0.344 190 W C 1.308 177.792 176.519 -0.058 0.000 1.151 190 W CA -0.529 56.806 57.345 -0.015 0.000 1.765 190 W CB -0.048 29.448 29.460 0.060 0.000 1.085 190 W HN -0.016 nan 8.180 nan 0.000 0.596 191 I N 0.175 120.728 120.570 -0.028 0.000 2.584 191 I HA -0.042 4.128 4.170 -0.000 0.000 0.255 191 I C 2.593 178.676 176.117 -0.056 0.000 1.145 191 I CA 1.376 62.574 61.300 -0.170 0.000 1.462 191 I CB -0.811 36.746 38.000 -0.739 0.000 1.102 191 I HN -0.121 nan 8.210 nan 0.000 0.433 192 G N 1.046 109.874 108.800 0.048 0.000 2.470 192 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 192 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 192 G C 1.488 176.457 174.900 0.115 0.000 1.121 192 G CA 0.548 45.745 45.100 0.160 0.000 0.766 192 G HN 0.590 nan 8.290 nan 0.000 0.553 193 Q N -0.947 118.915 119.800 0.103 0.000 2.425 193 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 193 Q C 0.817 176.860 176.000 0.071 0.000 0.933 193 Q CA 0.002 55.863 55.803 0.096 0.000 0.939 193 Q CB -0.018 28.791 28.738 0.119 0.000 1.044 193 Q HN 0.235 nan 8.270 nan 0.000 0.513 194 M N 0.985 120.620 119.600 0.058 0.000 2.283 194 M HA 0.243 4.722 4.480 -0.000 0.000 0.314 194 M C 0.824 177.146 176.300 0.036 0.000 1.153 194 M CA 0.029 55.323 55.300 -0.010 0.000 1.084 194 M CB 1.138 33.709 32.600 -0.049 0.000 1.468 194 M HN 0.033 nan 8.290 nan 0.000 0.474 195 K N 1.003 121.400 120.400 -0.006 0.000 2.211 195 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 195 K C -0.104 176.702 176.600 0.343 0.000 1.052 195 K CA 0.815 57.197 56.287 0.159 0.000 0.973 195 K CB 0.546 33.178 32.500 0.221 0.000 0.766 195 K HN 0.721 nan 8.250 nan 0.000 0.466 196 W N -0.561 120.868 121.300 0.215 0.000 3.118 196 W HA 0.581 5.241 4.660 -0.000 0.000 0.328 196 W C -1.443 175.247 176.519 0.285 0.000 1.239 196 W CA -0.959 56.563 57.345 0.296 0.000 1.176 196 W CB 0.643 30.374 29.460 0.452 0.000 1.433 196 W HN -0.453 nan 8.180 nan 0.000 0.562 197 V N 2.310 122.608 119.914 0.641 0.000 2.709 197 V HA 0.326 4.445 4.120 -0.000 0.000 0.308 197 V C -0.677 175.646 176.094 0.382 0.000 1.062 197 V CA -0.685 61.907 62.300 0.487 0.000 0.901 197 V CB 1.845 33.983 31.823 0.525 0.000 1.003 197 V HN 0.560 nan 8.190 nan 0.000 0.425 198 N N 3.072 121.942 118.700 0.283 0.000 2.443 198 N HA 0.375 5.115 4.740 -0.000 0.000 0.269 198 N C -0.392 174.877 175.510 -0.402 0.000 0.985 198 N CA -0.461 52.611 53.050 0.037 0.000 0.921 198 N CB 1.310 39.945 38.487 0.248 0.000 1.195 198 N HN 0.458 nan 8.380 nan 0.000 0.492 199 F N 1.946 121.479 119.950 -0.695 0.000 2.692 199 F HA 0.290 4.817 4.527 -0.000 0.000 0.303 199 F C 1.858 177.179 175.800 -0.799 0.000 1.114 199 F CA -0.095 57.163 58.000 -1.237 0.000 1.361 199 F CB -1.006 37.631 39.000 -0.605 0.000 1.063 199 F HN 0.680 nan 8.300 nan 0.000 0.550 200 G N 0.458 109.022 108.800 -0.393 0.000 2.601 200 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.261 200 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.261 200 G C 0.495 175.493 174.900 0.163 0.000 1.289 200 G CA -0.385 44.639 45.100 -0.126 0.000 0.920 200 G HN 0.703 nan 8.290 nan 0.000 0.571 201 G N -3.093 105.882 108.800 0.290 0.000 2.990 201 G HA2 0.711 4.671 3.960 -0.000 0.000 0.208 201 G HA3 0.711 4.671 3.960 -0.000 0.000 0.208 201 G C 1.401 176.084 174.900 -0.363 0.000 1.334 201 G CA 1.053 46.171 45.100 0.030 0.000 1.024 201 G HN 2.595 nan 8.290 nan 0.000 0.574 202 G N -1.530 107.123 108.800 -0.245 0.000 2.179 202 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.260 202 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.260 202 G C 0.252 174.913 174.900 -0.398 0.000 0.977 202 G CA 0.488 45.385 45.100 -0.338 0.000 0.641 202 G HN 0.856 nan 8.290 nan 0.000 0.533 203 H N 0.294 119.348 119.070 -0.027 0.000 2.723 203 H HA 0.347 4.903 4.556 -0.000 0.000 0.294 203 H C 0.044 175.277 175.328 -0.158 0.000 1.079 203 H CA -0.375 55.660 56.048 -0.020 0.000 1.411 203 H CB 0.793 30.537 29.762 -0.030 0.000 1.439 203 H HN 0.199 nan 8.280 nan 0.000 0.474 204 H N 4.352 123.318 119.070 -0.174 0.000 2.768 204 H HA 0.136 4.692 4.556 -0.000 0.000 0.228 204 H C 1.274 176.216 175.328 -0.643 0.000 1.812 204 H CA -0.438 55.394 56.048 -0.360 0.000 1.273 204 H CB -0.748 28.866 29.762 -0.247 0.000 1.631 204 H HN 0.645 nan 8.280 nan 0.000 0.526 205 I N -0.107 120.027 120.570 -0.727 0.000 2.361 205 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 205 I C 1.926 177.725 176.117 -0.530 0.000 1.133 205 I CA 1.772 62.436 61.300 -1.061 0.000 1.413 205 I CB 0.026 37.661 38.000 -0.608 0.000 1.073 205 I HN 0.408 nan 8.210 nan 0.000 0.424 206 T N -2.397 111.937 114.554 -0.368 0.000 3.086 206 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 206 T C 0.624 175.181 174.700 -0.238 0.000 1.074 206 T CA -0.387 61.589 62.100 -0.206 0.000 0.988 206 T CB -0.079 68.742 68.868 -0.080 0.000 0.988 206 T HN 0.097 nan 8.240 nan 0.000 0.530 207 K N 2.876 122.939 120.400 -0.561 0.000 2.270 207 K HA 0.223 4.543 4.320 -0.000 0.000 0.276 207 K C 0.297 176.789 176.600 -0.179 0.000 1.023 207 K CA -0.784 55.139 56.287 -0.607 0.000 0.955 207 K CB 0.582 32.319 32.500 -1.272 0.000 0.975 207 K HN 0.390 nan 8.250 nan 0.000 0.471 208 K N 2.460 122.842 120.400 -0.031 0.000 2.451 208 K HA 0.135 4.454 4.320 -0.000 0.000 0.280 208 K C 0.616 177.217 176.600 0.001 0.000 1.020 208 K CA 0.306 56.604 56.287 0.018 0.000 1.008 208 K CB 0.483 33.017 32.500 0.058 0.000 0.917 208 K HN 0.807 nan 8.250 nan 0.000 0.478 209 G N 1.768 110.580 108.800 0.020 0.000 2.234 209 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 209 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 209 G C -0.213 174.701 174.900 0.023 0.000 0.997 209 G CA 0.155 45.262 45.100 0.012 0.000 0.623 209 G HN 0.792 nan 8.290 nan 0.000 0.514 210 Y N 2.252 122.502 120.300 -0.082 0.000 2.597 210 Y HA 0.396 4.946 4.550 -0.000 0.000 0.336 210 Y C 0.492 176.369 175.900 -0.038 0.000 1.216 210 Y CA 0.541 58.601 58.100 -0.068 0.000 1.463 210 Y CB 0.782 39.187 38.460 -0.091 0.000 1.303 210 Y HN 0.105 nan 8.280 nan 0.000 0.576 211 D N 5.537 125.670 120.400 -0.446 0.000 2.522 211 D HA 0.085 4.724 4.640 -0.000 0.000 0.218 211 D C 0.675 176.930 176.300 -0.075 0.000 1.149 211 D CA 0.125 53.989 54.000 -0.226 0.000 0.981 211 D CB 0.258 40.894 40.800 -0.275 0.000 1.041 211 D HN 0.520 nan 8.370 nan 0.000 0.518 212 V N 3.133 123.156 119.914 0.181 0.000 2.343 212 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 212 V C 2.266 178.430 176.094 0.117 0.000 1.051 212 V CA 1.598 64.045 62.300 0.245 0.000 1.036 212 V CB -0.344 31.572 31.823 0.155 0.000 0.654 212 V HN 0.507 nan 8.190 nan 0.000 0.451 213 E N -0.023 120.212 120.200 0.058 0.000 2.085 213 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 213 E C 2.276 178.893 176.600 0.029 0.000 0.994 213 E CA 1.743 58.164 56.400 0.034 0.000 0.801 213 E CB -0.173 29.537 29.700 0.016 0.000 0.743 213 E HN 0.553 nan 8.360 nan 0.000 0.453 214 K N 0.750 121.153 120.400 0.006 0.000 2.097 214 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 214 K C 2.194 178.814 176.600 0.033 0.000 1.050 214 K CA 0.707 56.994 56.287 -0.000 0.000 0.938 214 K CB -0.106 32.364 32.500 -0.049 0.000 0.718 214 K HN 0.014 nan 8.250 nan 0.000 0.442 215 L N 1.569 122.832 121.223 0.067 0.000 2.012 215 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 215 L C 1.885 178.807 176.870 0.087 0.000 1.073 215 L CA 1.688 56.596 54.840 0.113 0.000 0.748 215 L CB -0.361 41.834 42.059 0.226 0.000 0.891 215 L HN 0.275 nan 8.230 nan 0.000 0.431 216 I N -0.401 120.211 120.570 0.070 0.000 2.127 216 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 216 I C 2.635 178.787 176.117 0.060 0.000 1.075 216 I CA 1.382 62.711 61.300 0.050 0.000 1.334 216 I CB -0.743 37.279 38.000 0.037 0.000 1.040 216 I HN 0.386 nan 8.210 nan 0.000 0.405 217 A N 0.862 123.717 122.820 0.058 0.000 1.908 217 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 217 A C 2.320 179.965 177.584 0.103 0.000 1.181 217 A CA 1.596 53.672 52.037 0.065 0.000 0.627 217 A CB -0.959 18.069 19.000 0.047 0.000 0.818 217 A HN 0.391 nan 8.150 nan 0.000 0.445 218 L N -0.935 120.358 121.223 0.117 0.000 2.012 218 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 218 L C 2.815 179.850 176.870 0.276 0.000 1.073 218 L CA 1.570 56.514 54.840 0.174 0.000 0.748 218 L CB -0.751 41.392 42.059 0.141 0.000 0.891 218 L HN 0.510 nan 8.230 nan 0.000 0.431 219 C N -0.352 119.089 119.300 0.235 0.000 2.432 219 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 219 C C 2.920 178.026 174.990 0.193 0.000 1.249 219 C CA 1.083 60.229 59.018 0.213 0.000 1.725 219 C CB -0.641 27.128 27.740 0.048 0.000 2.028 219 C HN 0.462 nan 8.230 nan 0.000 0.477 220 K N 1.052 121.531 120.400 0.132 0.000 2.026 220 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 220 K C 1.796 178.477 176.600 0.135 0.000 1.048 220 K CA 1.838 58.188 56.287 0.105 0.000 0.929 220 K CB -0.227 32.312 32.500 0.064 0.000 0.713 220 K HN 0.388 nan 8.250 nan 0.000 0.439 221 N N 0.254 119.043 118.700 0.148 0.000 2.104 221 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 221 N C 1.612 177.231 175.510 0.182 0.000 1.024 221 N CA 1.328 54.456 53.050 0.130 0.000 0.853 221 N CB -0.426 38.132 38.487 0.120 0.000 1.008 221 N HN 0.225 nan 8.380 nan 0.000 0.424 222 F N 1.211 121.271 119.950 0.184 0.000 2.146 222 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 222 F C 2.689 178.663 175.800 0.290 0.000 1.096 222 F CA 1.119 59.304 58.000 0.309 0.000 1.275 222 F CB -0.381 38.919 39.000 0.499 0.000 1.008 222 F HN -0.054 nan 8.300 nan 0.000 0.480 223 S N 0.051 116.010 115.700 0.432 0.000 2.365 223 S HA -0.235 4.234 4.470 -0.000 0.000 0.225 223 S C 1.789 176.474 174.600 0.141 0.000 1.039 223 S CA 2.084 60.452 58.200 0.280 0.000 1.033 223 S CB -0.562 62.741 63.200 0.171 0.000 0.887 223 S HN 0.466 nan 8.310 nan 0.000 0.447 224 D N 0.649 121.098 120.400 0.081 0.000 2.123 224 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 224 D C 1.986 178.248 176.300 -0.062 0.000 0.976 224 D CA 0.899 54.908 54.000 0.015 0.000 0.831 224 D CB -0.339 40.466 40.800 0.008 0.000 0.974 224 D HN 0.479 nan 8.370 nan 0.000 0.469 225 K N -0.380 119.925 120.400 -0.159 0.000 2.026 225 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 225 K C 1.306 177.630 176.600 -0.461 0.000 1.048 225 K CA 1.172 57.223 56.287 -0.394 0.000 0.929 225 K CB -0.025 32.091 32.500 -0.640 0.000 0.713 225 K HN 0.158 nan 8.250 nan 0.000 0.439 226 Y N -0.607 119.598 120.300 -0.159 0.000 2.449 226 Y HA 0.270 4.819 4.550 -0.000 0.000 0.254 226 Y C 0.897 176.785 175.900 -0.019 0.000 1.140 226 Y CA 0.221 58.247 58.100 -0.124 0.000 1.272 226 Y CB 0.974 39.305 38.460 -0.216 0.000 1.114 226 Y HN 0.291 nan 8.280 nan 0.000 0.525 227 G N 1.486 110.356 108.800 0.116 0.000 2.314 227 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.292 227 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.292 227 G C -0.285 174.715 174.900 0.166 0.000 1.059 227 G CA 0.351 45.522 45.100 0.117 0.000 0.982 227 G HN 0.469 nan 8.290 nan 0.000 0.505 228 V N -3.136 116.909 119.914 0.218 0.000 2.914 228 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 228 V C -0.086 176.157 176.094 0.248 0.000 1.084 228 V CA -1.409 61.053 62.300 0.271 0.000 0.963 228 V CB 2.123 34.163 31.823 0.361 0.000 1.025 228 V HN 0.583 nan 8.190 nan 0.000 0.432 229 Q N 2.131 122.091 119.800 0.267 0.000 2.279 229 Q HA 0.563 4.903 4.340 -0.000 0.000 0.256 229 Q C -0.935 175.142 176.000 0.127 0.000 0.937 229 Q CA -0.048 55.840 55.803 0.141 0.000 0.933 229 Q CB 1.349 30.191 28.738 0.172 0.000 1.189 229 Q HN 0.798 nan 8.270 nan 0.000 0.417 230 V N 5.749 125.597 119.914 -0.109 0.000 2.539 230 V HA 0.384 4.504 4.120 -0.000 0.000 0.292 230 V C -0.778 175.020 176.094 -0.493 0.000 1.045 230 V CA -0.488 61.641 62.300 -0.286 0.000 0.945 230 V CB 0.796 32.314 31.823 -0.510 0.000 0.993 230 V HN 0.749 nan 8.190 nan 0.000 0.464 231 Y N 4.199 124.304 120.300 -0.325 0.000 2.429 231 Y HA 0.709 5.259 4.550 -0.000 0.000 0.342 231 Y C -0.045 175.642 175.900 -0.355 0.000 1.004 231 Y CA -0.674 57.248 58.100 -0.297 0.000 1.075 231 Y CB 1.782 40.091 38.460 -0.251 0.000 1.214 231 Y HN 0.386 nan 8.280 nan 0.000 0.455 232 L N 2.646 123.787 121.223 -0.135 0.000 2.354 232 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 232 L C -0.692 176.165 176.870 -0.021 0.000 1.005 232 L CA -0.842 53.945 54.840 -0.087 0.000 0.819 232 L CB 2.187 44.175 42.059 -0.118 0.000 1.311 232 L HN 0.693 nan 8.230 nan 0.000 0.423 233 E N 1.114 121.341 120.200 0.044 0.000 3.626 233 E HA 0.285 4.635 4.350 -0.000 0.000 0.245 233 E C -2.842 173.786 176.600 0.046 0.000 1.236 233 E CA -1.618 54.792 56.400 0.016 0.000 1.072 233 E CB 0.702 30.395 29.700 -0.013 0.000 1.309 233 E HN 0.223 nan 8.360 nan 0.000 0.400 234 P HA 0.060 nan 4.420 nan 0.000 0.271 234 P C 0.222 177.534 177.300 0.021 0.000 1.216 234 P CA 0.278 63.398 63.100 0.034 0.000 0.776 234 P CB 2.042 33.746 31.700 0.007 0.000 0.881 235 G N 2.042 110.867 108.800 0.042 0.000 2.797 235 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.211 235 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.211 235 G C 1.248 176.180 174.900 0.053 0.000 1.236 235 G CA 0.184 45.323 45.100 0.064 0.000 0.833 235 G HN 0.546 nan 8.290 nan 0.000 0.624 236 E N 0.646 120.923 120.200 0.128 0.000 2.130 236 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 236 E C 2.564 179.130 176.600 -0.058 0.000 0.998 236 E CA 1.312 57.745 56.400 0.056 0.000 0.806 236 E CB -0.210 29.523 29.700 0.054 0.000 0.738 236 E HN 0.311 nan 8.360 nan 0.000 0.459 237 A N 0.359 123.145 122.820 -0.058 0.000 1.933 237 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 237 A C 2.377 179.897 177.584 -0.107 0.000 1.175 237 A CA 1.466 53.461 52.037 -0.071 0.000 0.628 237 A CB -0.568 18.365 19.000 -0.112 0.000 0.814 237 A HN 0.234 nan 8.150 nan 0.000 0.444 238 V N -0.423 119.378 119.914 -0.188 0.000 2.343 238 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 238 V C 2.576 178.338 176.094 -0.553 0.000 1.051 238 V CA 1.987 64.071 62.300 -0.359 0.000 1.036 238 V CB -1.130 30.444 31.823 -0.414 0.000 0.654 238 V HN 0.615 nan 8.190 nan 0.000 0.451 239 G N -1.871 106.604 108.800 -0.543 0.000 3.042 239 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.212 239 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.212 239 G C 0.541 175.461 174.900 0.033 0.000 1.166 239 G CA -0.473 44.398 45.100 -0.382 0.000 0.767 239 G HN 0.544 nan 8.290 nan 0.000 0.546 240 W N 1.988 123.182 121.300 -0.176 0.000 2.397 240 W HA 0.155 4.815 4.660 -0.000 0.000 0.327 240 W C 0.094 176.619 176.519 0.011 0.000 1.421 240 W CA 0.222 57.510 57.345 -0.094 0.000 1.288 240 W CB 0.031 29.418 29.460 -0.122 0.000 1.312 240 W HN 0.421 nan 8.180 nan 0.000 0.559 241 Q N 2.493 121.991 119.800 -0.503 0.000 2.457 241 Q HA -0.276 4.064 4.340 -0.000 0.000 0.283 241 Q C 1.327 177.246 176.000 -0.134 0.000 1.234 241 Q CA 1.236 56.797 55.803 -0.403 0.000 0.877 241 Q CB -1.788 26.619 28.738 -0.552 0.000 1.250 241 Q HN 0.724 nan 8.270 nan 0.000 0.481 242 T N -4.225 110.300 114.554 -0.047 0.000 3.065 242 T HA 0.427 4.777 4.350 -0.000 0.000 0.252 242 T C 0.787 175.491 174.700 0.007 0.000 1.099 242 T CA 0.560 62.650 62.100 -0.018 0.000 1.063 242 T CB 1.000 69.858 68.868 -0.017 0.000 0.948 242 T HN 0.527 nan 8.240 nan 0.000 0.506 243 G N 0.280 109.099 108.800 0.031 0.000 2.506 243 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 243 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 243 G C -2.211 172.742 174.900 0.089 0.000 1.425 243 G CA -0.984 44.151 45.100 0.059 0.000 0.788 243 G HN 0.185 nan 8.290 nan 0.000 0.490 244 N N -0.977 117.787 118.700 0.107 0.000 2.405 244 N HA 0.595 5.335 4.740 -0.000 0.000 0.285 244 N C -1.510 174.046 175.510 0.076 0.000 1.262 244 N CA -0.632 52.477 53.050 0.099 0.000 0.773 244 N CB 2.570 41.104 38.487 0.078 0.000 1.490 244 N HN 0.563 nan 8.380 nan 0.000 0.486 245 L N 0.989 122.257 121.223 0.075 0.000 2.272 245 L HA 0.509 4.848 4.340 -0.000 0.000 0.289 245 L C -1.183 175.647 176.870 -0.067 0.000 1.032 245 L CA -0.543 54.266 54.840 -0.052 0.000 0.810 245 L CB 1.013 43.022 42.059 -0.083 0.000 1.205 245 L HN 0.261 nan 8.230 nan 0.000 0.422 246 V N 5.405 125.180 119.914 -0.232 0.000 2.398 246 V HA 0.913 5.033 4.120 -0.000 0.000 0.286 246 V C 0.292 176.267 176.094 -0.198 0.000 1.026 246 V CA -0.043 62.070 62.300 -0.312 0.000 0.868 246 V CB 0.811 32.252 31.823 -0.637 0.000 0.982 246 V HN 1.030 nan 8.190 nan 0.000 0.443 247 A N 3.675 126.420 122.820 -0.126 0.000 2.479 247 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 247 A C -0.418 177.112 177.584 -0.090 0.000 1.121 247 A CA -0.588 51.413 52.037 -0.060 0.000 0.743 247 A CB 2.027 21.078 19.000 0.085 0.000 1.323 247 A HN 0.644 nan 8.150 nan 0.000 0.415 248 S N -0.365 115.293 115.700 -0.070 0.000 2.537 248 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 248 S C -0.285 174.269 174.600 -0.076 0.000 1.092 248 S CA -0.535 57.615 58.200 -0.084 0.000 1.048 248 S CB 1.585 64.742 63.200 -0.071 0.000 1.053 248 S HN 0.694 nan 8.310 nan 0.000 0.501 249 V N 3.747 123.596 119.914 -0.108 0.000 2.425 249 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 249 V C 1.044 177.090 176.094 -0.080 0.000 1.017 249 V CA 0.205 62.438 62.300 -0.110 0.000 1.062 249 V CB 0.028 31.746 31.823 -0.175 0.000 0.997 249 V HN 0.829 nan 8.190 nan 0.000 0.476 250 V N 2.819 122.699 119.914 -0.056 0.000 2.685 250 V HA 0.140 4.260 4.120 -0.000 0.000 0.244 250 V C 0.563 176.633 176.094 -0.041 0.000 1.054 250 V CA 1.194 63.467 62.300 -0.044 0.000 1.076 250 V CB 0.004 31.808 31.823 -0.033 0.000 0.725 250 V HN 0.950 nan 8.190 nan 0.000 0.467 251 D N -1.755 118.622 120.400 -0.037 0.000 2.609 251 D HA 0.525 5.165 4.640 -0.000 0.000 0.239 251 D C -1.430 174.857 176.300 -0.021 0.000 1.229 251 D CA -0.364 53.620 54.000 -0.027 0.000 0.808 251 D CB 2.138 42.929 40.800 -0.016 0.000 1.448 251 D HN 0.024 nan 8.370 nan 0.000 0.433 252 I N 3.015 123.580 120.570 -0.008 0.000 2.466 252 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 252 I C -0.193 175.946 176.117 0.037 0.000 1.026 252 I CA -0.832 60.482 61.300 0.024 0.000 1.078 252 I CB 1.618 39.635 38.000 0.029 0.000 1.249 252 I HN 0.380 nan 8.210 nan 0.000 0.429 253 I N 1.900 122.501 120.570 0.052 0.000 3.239 253 I HA 0.672 4.842 4.170 -0.000 0.000 0.314 253 I C -1.087 175.059 176.117 0.049 0.000 1.126 253 I CA -0.677 60.648 61.300 0.040 0.000 0.973 253 I CB 2.511 40.527 38.000 0.028 0.000 1.252 253 I HN 0.539 nan 8.210 nan 0.000 0.463 254 E N 2.112 122.332 120.200 0.032 0.000 2.234 254 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 254 E C -1.602 175.010 176.600 0.021 0.000 0.877 254 E CA -0.617 55.799 56.400 0.027 0.000 0.758 254 E CB 1.454 31.165 29.700 0.017 0.000 1.170 254 E HN 0.672 nan 8.360 nan 0.000 0.415 255 N N 4.194 122.908 118.700 0.022 0.000 2.710 255 N HA 0.109 4.849 4.740 -0.000 0.000 0.244 255 N C -0.557 174.963 175.510 0.016 0.000 1.321 255 N CA 0.111 53.172 53.050 0.018 0.000 0.758 255 N CB 0.221 38.720 38.487 0.021 0.000 1.284 255 N HN 0.875 nan 8.380 nan 0.000 0.530 256 E N -0.198 120.008 120.200 0.010 0.000 4.374 256 E HA -0.287 4.063 4.350 -0.000 0.000 0.182 256 E C -0.504 176.098 176.600 0.003 0.000 1.240 256 E CA 1.538 57.942 56.400 0.007 0.000 2.386 256 E CB -0.810 28.895 29.700 0.008 0.000 1.805 256 E HN 0.545 nan 8.360 nan 0.000 0.421 257 K N 1.813 122.218 120.400 0.008 0.000 2.090 257 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 257 K C 0.160 176.760 176.600 0.001 0.000 0.995 257 K CA -0.549 55.738 56.287 0.001 0.000 0.914 257 K CB 0.655 33.167 32.500 0.020 0.000 1.057 257 K HN 0.056 nan 8.250 nan 0.000 0.462 258 Q N 1.406 121.180 119.800 -0.043 0.000 2.314 258 Q HA 0.306 4.646 4.340 -0.000 0.000 0.258 258 Q C -0.192 175.883 176.000 0.125 0.000 0.954 258 Q CA 0.175 55.968 55.803 -0.017 0.000 0.890 258 Q CB 0.734 29.320 28.738 -0.252 0.000 1.210 258 Q HN 0.457 nan 8.270 nan 0.000 0.410 259 I N 1.232 121.904 120.570 0.171 0.000 2.447 259 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 259 I C -0.496 175.722 176.117 0.168 0.000 1.023 259 I CA -0.913 60.495 61.300 0.179 0.000 1.083 259 I CB 2.021 40.084 38.000 0.106 0.000 1.245 259 I HN 0.486 nan 8.210 nan 0.000 0.434 260 A N 7.767 130.680 122.820 0.155 0.000 2.276 260 A HA 0.760 5.079 4.320 -0.000 0.000 0.316 260 A C -0.465 177.141 177.584 0.037 0.000 1.229 260 A CA -0.425 51.635 52.037 0.037 0.000 0.851 260 A CB 0.398 19.347 19.000 -0.085 0.000 1.165 260 A HN 0.691 nan 8.150 nan 0.000 0.513 261 I N 4.050 124.628 120.570 0.012 0.000 2.312 261 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 261 I C -0.284 175.830 176.117 -0.004 0.000 1.008 261 I CA -0.100 61.208 61.300 0.012 0.000 1.226 261 I CB 0.963 38.965 38.000 0.005 0.000 1.371 261 I HN 0.543 nan 8.210 nan 0.000 0.468 262 L N 4.943 126.174 121.223 0.013 0.000 2.416 262 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 262 L C 0.499 177.374 176.870 0.007 0.000 1.065 262 L CA -0.796 54.052 54.840 0.014 0.000 0.798 262 L CB 0.818 42.919 42.059 0.070 0.000 1.267 262 L HN 0.579 nan 8.230 nan 0.000 0.467 263 D N -1.481 118.923 120.400 0.008 0.000 2.538 263 D HA 0.083 4.723 4.640 -0.000 0.000 0.234 263 D C 0.116 176.446 176.300 0.051 0.000 1.191 263 D CA -0.061 53.945 54.000 0.011 0.000 0.828 263 D CB 0.316 41.112 40.800 -0.006 0.000 0.981 263 D HN 0.398 nan 8.370 nan 0.000 0.490 264 T N -1.286 113.303 114.554 0.058 0.000 2.841 264 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 264 T C -1.736 172.933 174.700 -0.052 0.000 1.166 264 T CA -0.716 61.459 62.100 0.126 0.000 1.007 264 T CB 1.765 70.709 68.868 0.127 0.000 1.253 264 T HN 0.017 nan 8.240 nan 0.000 0.511 265 S N 0.396 115.964 115.700 -0.221 0.000 2.571 265 S HA 0.480 4.950 4.470 -0.000 0.000 0.284 265 S C 1.347 175.793 174.600 -0.257 0.000 1.128 265 S CA 0.161 58.183 58.200 -0.296 0.000 0.970 265 S CB 1.400 64.357 63.200 -0.405 0.000 1.039 265 S HN 0.903 nan 8.310 nan 0.000 0.485 266 S N 3.649 119.236 115.700 -0.188 0.000 2.356 266 S HA -0.164 4.305 4.470 -0.000 0.000 0.223 266 S C 1.600 176.131 174.600 -0.114 0.000 1.032 266 S CA 1.488 59.585 58.200 -0.173 0.000 1.005 266 S CB -0.863 62.249 63.200 -0.146 0.000 0.867 266 S HN 0.859 nan 8.310 nan 0.000 0.449 267 E N 2.116 122.266 120.200 -0.085 0.000 2.077 267 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 267 E C 1.915 178.497 176.600 -0.030 0.000 0.989 267 E CA 1.369 57.746 56.400 -0.039 0.000 0.800 267 E CB -0.598 29.117 29.700 0.025 0.000 0.746 267 E HN 0.653 nan 8.360 nan 0.000 0.452 268 A N -1.250 121.517 122.820 -0.088 0.000 1.997 268 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 268 A C 1.450 179.089 177.584 0.092 0.000 1.178 268 A CA 0.998 53.008 52.037 -0.047 0.000 0.698 268 A CB -0.299 18.594 19.000 -0.178 0.000 0.842 268 A HN 0.433 nan 8.150 nan 0.000 0.458 269 H N -2.453 116.630 119.070 0.022 0.000 2.855 269 H HA 0.392 4.947 4.556 -0.000 0.000 0.259 269 H C 0.088 175.466 175.328 0.082 0.000 0.972 269 H CA -0.005 56.082 56.048 0.064 0.000 1.213 269 H CB 0.562 30.302 29.762 -0.037 0.000 1.451 269 H HN 0.311 nan 8.280 nan 0.000 0.484 270 M N 1.587 121.235 119.600 0.079 0.000 3.124 270 M HA 0.183 4.662 4.480 -0.000 0.000 0.298 270 M C -2.184 174.124 176.300 0.013 0.000 1.403 270 M CA -1.470 53.851 55.300 0.035 0.000 0.651 270 M CB 1.679 34.214 32.600 -0.109 0.000 1.412 270 M HN -0.029 nan 8.290 nan 0.000 0.477 271 P HA -0.186 nan 4.420 nan 0.000 0.216 271 P C 0.535 177.865 177.300 0.051 0.000 1.150 271 P CA 1.538 64.658 63.100 0.033 0.000 0.843 271 P CB 0.128 31.856 31.700 0.047 0.000 0.787 272 D N -0.779 119.691 120.400 0.117 0.000 2.263 272 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 272 D C 1.988 178.397 176.300 0.181 0.000 0.971 272 D CA 1.786 55.900 54.000 0.190 0.000 0.867 272 D CB -0.885 40.087 40.800 0.287 0.000 0.929 272 D HN 0.314 nan 8.370 nan 0.000 0.492 273 T N -1.157 113.367 114.554 -0.050 0.000 2.833 273 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 273 T C 1.924 176.546 174.700 -0.129 0.000 1.054 273 T CA 0.600 62.486 62.100 -0.357 0.000 1.135 273 T CB -0.068 68.497 68.868 -0.506 0.000 0.869 273 T HN 0.023 nan 8.240 nan 0.000 0.466 274 I N 0.826 121.360 120.570 -0.059 0.000 2.400 274 I HA 0.192 4.362 4.170 -0.000 0.000 0.248 274 I C 2.523 178.643 176.117 0.005 0.000 1.109 274 I CA 0.401 61.683 61.300 -0.030 0.000 1.425 274 I CB -0.936 37.045 38.000 -0.033 0.000 1.094 274 I HN 0.293 nan 8.210 nan 0.000 0.425 275 I N 0.154 120.740 120.570 0.027 0.000 2.252 275 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 275 I C 2.614 178.763 176.117 0.054 0.000 1.102 275 I CA 1.103 62.425 61.300 0.036 0.000 1.385 275 I CB -0.209 37.815 38.000 0.041 0.000 1.064 275 I HN 0.114 nan 8.210 nan 0.000 0.414 276 M N 0.460 120.119 119.600 0.097 0.000 2.077 276 M HA 0.039 4.519 4.480 -0.000 0.000 0.261 276 M C -0.942 175.407 176.300 0.082 0.000 1.070 276 M CA 1.287 56.650 55.300 0.106 0.000 1.125 276 M CB -2.363 30.347 32.600 0.183 0.000 1.339 276 M HN 0.113 nan 8.290 nan 0.000 0.409 277 P HA 0.401 nan 4.420 nan 0.000 0.280 277 P C -1.272 176.141 177.300 0.188 0.000 1.272 277 P CA -0.227 62.929 63.100 0.094 0.000 0.819 277 P CB 1.015 32.735 31.700 0.034 0.000 1.122 278 Y N -3.167 117.153 120.300 0.033 0.000 2.705 278 Y HA 0.678 5.228 4.550 -0.000 0.000 0.332 278 Y C -1.427 174.507 175.900 0.057 0.000 1.221 278 Y CA -0.948 57.179 58.100 0.046 0.000 1.059 278 Y CB 0.647 39.144 38.460 0.062 0.000 1.298 278 Y HN 0.225 nan 8.280 nan 0.000 0.459 279 T N 1.966 116.543 114.554 0.038 0.000 2.792 279 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 279 T C -0.554 174.203 174.700 0.096 0.000 0.990 279 T CA -0.688 61.383 62.100 -0.048 0.000 0.960 279 T CB 1.281 70.154 68.868 0.009 0.000 0.939 279 T HN 0.762 nan 8.240 nan 0.000 0.439 280 S N 2.834 118.560 115.700 0.042 0.000 2.562 280 S HA 0.130 4.600 4.470 -0.000 0.000 0.281 280 S C 0.350 175.190 174.600 0.400 0.000 1.333 280 S CA -0.529 57.839 58.200 0.279 0.000 1.052 280 S CB 0.246 63.603 63.200 0.262 0.000 0.884 280 S HN 0.510 nan 8.310 nan 0.000 0.506 281 E N 1.925 122.321 120.200 0.326 0.000 2.373 281 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 281 E C -0.645 176.068 176.600 0.187 0.000 1.073 281 E CA -0.252 56.306 56.400 0.264 0.000 0.894 281 E CB 1.219 31.017 29.700 0.164 0.000 1.008 281 E HN 0.390 nan 8.360 nan 0.000 0.420 282 V N 2.821 122.769 119.914 0.057 0.000 2.588 282 V HA 0.124 4.244 4.120 -0.000 0.000 0.304 282 V C -0.141 175.874 176.094 -0.131 0.000 1.042 282 V CA -0.967 61.217 62.300 -0.193 0.000 0.877 282 V CB 1.875 33.367 31.823 -0.552 0.000 0.996 282 V HN 0.513 nan 8.190 nan 0.000 0.425 283 L N 6.044 127.203 121.223 -0.107 0.000 2.540 283 L HA 0.240 4.579 4.340 -0.000 0.000 0.276 283 L C 1.077 177.927 176.870 -0.032 0.000 1.212 283 L CA 0.963 55.781 54.840 -0.037 0.000 0.893 283 L CB -0.470 41.590 42.059 0.002 0.000 1.138 283 L HN 0.828 nan 8.230 nan 0.000 0.491 284 N N 1.742 120.434 118.700 -0.014 0.000 2.753 284 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 284 N C -0.375 175.083 175.510 -0.085 0.000 1.097 284 N CA 1.201 54.253 53.050 0.004 0.000 0.786 284 N CB -1.486 37.048 38.487 0.079 0.000 1.137 284 N HN 0.813 nan 8.380 nan 0.000 0.566 285 A N -0.080 122.614 122.820 -0.211 0.000 2.430 285 A HA 0.852 5.172 4.320 -0.000 0.000 0.300 285 A C -0.222 177.269 177.584 -0.156 0.000 1.124 285 A CA -0.697 51.089 52.037 -0.418 0.000 0.766 285 A CB 1.694 20.073 19.000 -1.034 0.000 1.328 285 A HN 0.153 nan 8.150 nan 0.000 0.424 286 R N 0.236 120.667 120.500 -0.115 0.000 2.637 286 R HA 0.538 4.878 4.340 -0.000 0.000 0.291 286 R C -1.156 175.138 176.300 -0.009 0.000 0.963 286 R CA -0.647 55.440 56.100 -0.022 0.000 0.901 286 R CB 1.818 32.103 30.300 -0.025 0.000 1.160 286 R HN 0.644 nan 8.270 nan 0.000 0.457 287 I N 3.745 124.291 120.570 -0.040 0.000 2.517 287 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 287 I C 1.212 177.235 176.117 -0.156 0.000 1.106 287 I CA 0.283 61.444 61.300 -0.232 0.000 1.402 287 I CB 0.543 38.423 38.000 -0.199 0.000 1.399 287 I HN 0.544 nan 8.210 nan 0.000 0.535 288 L N 6.358 127.473 121.223 -0.180 0.000 2.316 288 L HA 0.412 4.752 4.340 -0.000 0.000 0.207 288 L C 0.768 177.580 176.870 -0.096 0.000 1.070 288 L CA 0.241 55.024 54.840 -0.095 0.000 0.820 288 L CB -0.014 42.015 42.059 -0.050 0.000 0.992 288 L HN 0.747 nan 8.230 nan 0.000 0.466 289 A N -0.590 122.145 122.820 -0.142 0.000 2.594 289 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 289 A C -0.324 177.181 177.584 -0.132 0.000 1.061 289 A CA -0.354 51.624 52.037 -0.098 0.000 0.689 289 A CB 0.782 19.750 19.000 -0.054 0.000 1.280 289 A HN 0.054 nan 8.150 nan 0.000 0.406 290 T N -1.025 113.479 114.554 -0.082 0.000 2.849 290 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 290 T C 1.361 176.040 174.700 -0.036 0.000 1.004 290 T CA 0.221 62.282 62.100 -0.066 0.000 1.021 290 T CB 0.798 69.646 68.868 -0.032 0.000 1.013 290 T HN 1.029 nan 8.240 nan 0.000 0.527 291 R N 0.605 121.092 120.500 -0.020 0.000 2.139 291 R HA -0.163 4.176 4.340 -0.000 0.000 0.243 291 R C 0.846 177.145 176.300 -0.001 0.000 1.145 291 R CA 1.960 58.060 56.100 -0.000 0.000 0.976 291 R CB -0.484 29.816 30.300 0.000 0.000 0.866 291 R HN 0.737 nan 8.270 nan 0.000 0.449 292 E N 0.966 121.164 120.200 -0.005 0.000 2.445 292 E HA 0.064 4.413 4.350 -0.000 0.000 0.189 292 E C -0.334 176.265 176.600 -0.001 0.000 1.069 292 E CA 0.094 56.494 56.400 -0.000 0.000 0.871 292 E CB 0.074 29.776 29.700 0.003 0.000 0.991 292 E HN 0.374 nan 8.360 nan 0.000 0.481 293 N N 0.707 119.404 118.700 -0.005 0.000 2.782 293 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 293 N C -0.463 175.042 175.510 -0.008 0.000 1.101 293 N CA 0.798 53.845 53.050 -0.005 0.000 0.764 293 N CB -1.186 37.301 38.487 -0.000 0.000 1.122 293 N HN 0.455 nan 8.380 nan 0.000 0.561 294 E N 1.312 121.506 120.200 -0.010 0.000 2.259 294 E HA 0.138 4.488 4.350 -0.000 0.000 0.281 294 E C 0.128 176.717 176.600 -0.018 0.000 1.037 294 E CA -0.329 56.065 56.400 -0.009 0.000 0.854 294 E CB 0.732 30.429 29.700 -0.004 0.000 1.051 294 E HN 0.068 nan 8.360 nan 0.000 0.409 295 K N 5.115 125.507 120.400 -0.014 0.000 2.339 295 K HA 0.080 4.400 4.320 -0.000 0.000 0.286 295 K C 0.494 177.083 176.600 -0.019 0.000 1.050 295 K CA -0.341 55.935 56.287 -0.019 0.000 0.956 295 K CB 0.503 32.995 32.500 -0.013 0.000 0.990 295 K HN 0.532 nan 8.250 nan 0.000 0.475 296 I N 1.421 121.973 120.570 -0.029 0.000 3.565 296 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 296 I C 0.660 176.764 176.117 -0.022 0.000 1.193 296 I CA 0.606 61.891 61.300 -0.026 0.000 1.402 296 I CB -0.345 37.630 38.000 -0.041 0.000 1.284 296 I HN 0.732 nan 8.210 nan 0.000 0.454 297 S N -0.871 114.813 115.700 -0.028 0.000 2.636 297 S HA 0.441 4.911 4.470 -0.000 0.000 0.268 297 S C -1.474 173.113 174.600 -0.021 0.000 1.159 297 S CA -0.936 57.252 58.200 -0.020 0.000 0.815 297 S CB 2.556 65.745 63.200 -0.019 0.000 1.130 297 S HN 0.029 nan 8.310 nan 0.000 0.471 298 D N 0.609 120.999 120.400 -0.017 0.000 2.217 298 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 298 D C -0.503 175.785 176.300 -0.020 0.000 1.008 298 D CA -0.403 53.586 54.000 -0.018 0.000 0.914 298 D CB 1.735 42.525 40.800 -0.016 0.000 1.182 298 D HN 0.442 nan 8.370 nan 0.000 0.451 299 L N 2.024 123.235 121.223 -0.022 0.000 2.499 299 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 299 L C 0.347 177.193 176.870 -0.039 0.000 1.195 299 L CA 0.534 55.357 54.840 -0.028 0.000 0.882 299 L CB 0.018 42.057 42.059 -0.034 0.000 1.133 299 L HN 0.200 nan 8.230 nan 0.000 0.483 300 K N 3.231 123.604 120.400 -0.044 0.000 2.148 300 K HA 0.200 4.520 4.320 -0.000 0.000 0.239 300 K C 0.866 177.418 176.600 -0.080 0.000 1.018 300 K CA -0.634 55.624 56.287 -0.048 0.000 0.923 300 K CB 0.655 33.134 32.500 -0.034 0.000 1.117 300 K HN 0.504 nan 8.250 nan 0.000 0.477 301 E N 0.807 120.965 120.200 -0.069 0.000 2.058 301 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 301 E C 0.560 177.081 176.600 -0.132 0.000 0.997 301 E CA 1.441 57.793 56.400 -0.080 0.000 0.801 301 E CB -0.041 29.630 29.700 -0.049 0.000 0.746 301 E HN 0.361 nan 8.360 nan 0.000 0.450 302 N N 0.920 119.542 118.700 -0.129 0.000 2.320 302 N HA 0.104 4.844 4.740 -0.000 0.000 0.237 302 N C -0.580 174.747 175.510 -0.305 0.000 1.129 302 N CA 0.113 53.056 53.050 -0.178 0.000 0.854 302 N CB 0.469 38.918 38.487 -0.063 0.000 1.083 302 N HN 0.274 nan 8.380 nan 0.000 0.504 303 E N -0.448 119.543 120.200 -0.350 0.000 2.254 303 E HA 0.472 4.822 4.350 -0.000 0.000 0.258 303 E C -0.873 175.321 176.600 -0.676 0.000 1.033 303 E CA -0.578 55.625 56.400 -0.328 0.000 0.893 303 E CB 1.217 30.868 29.700 -0.082 0.000 1.204 303 E HN -0.051 nan 8.360 nan 0.000 0.425 304 F N 0.490 120.536 119.950 0.159 0.000 2.507 304 F HA 0.451 4.977 4.527 -0.000 0.000 0.328 304 F C -0.071 175.839 175.800 0.184 0.000 1.136 304 F CA -0.927 57.149 58.000 0.126 0.000 0.930 304 F CB 1.687 40.805 39.000 0.197 0.000 1.166 304 F HN 0.376 nan 8.300 nan 0.000 0.436 305 A N 3.513 126.414 122.820 0.136 0.000 2.331 305 A HA 0.731 5.051 4.320 -0.000 0.000 0.283 305 A C -1.633 175.943 177.584 -0.013 0.000 1.142 305 A CA -0.240 51.883 52.037 0.143 0.000 0.812 305 A CB 0.163 19.193 19.000 0.051 0.000 1.074 305 A HN 0.730 nan 8.150 nan 0.000 0.497 306 Y N 0.807 121.297 120.300 0.316 0.000 2.492 306 Y HA 0.410 4.960 4.550 -0.000 0.000 0.346 306 Y C -0.098 175.966 175.900 0.274 0.000 0.997 306 Y CA -0.623 57.629 58.100 0.253 0.000 1.025 306 Y CB 1.960 40.559 38.460 0.231 0.000 1.263 306 Y HN 0.554 nan 8.280 nan 0.000 0.454 307 L N 4.590 126.015 121.223 0.337 0.000 2.361 307 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 307 L C -0.655 176.401 176.870 0.309 0.000 1.113 307 L CA -0.052 54.959 54.840 0.285 0.000 0.849 307 L CB 0.240 42.404 42.059 0.176 0.000 1.155 307 L HN 0.435 nan 8.230 nan 0.000 0.452 308 L N 4.203 125.641 121.223 0.358 0.000 2.275 308 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 308 L C 0.339 177.340 176.870 0.219 0.000 1.046 308 L CA -0.286 54.717 54.840 0.272 0.000 0.805 308 L CB 1.517 43.750 42.059 0.289 0.000 1.193 308 L HN 0.658 nan 8.230 nan 0.000 0.426 309 T N -0.405 114.234 114.554 0.142 0.000 2.865 309 T HA 0.746 5.095 4.350 -0.000 0.000 0.294 309 T C -0.078 174.652 174.700 0.050 0.000 1.119 309 T CA -0.591 61.562 62.100 0.089 0.000 1.007 309 T CB 2.007 70.918 68.868 0.072 0.000 1.225 309 T HN 0.566 nan 8.240 nan 0.000 0.515 310 G N 0.074 108.879 108.800 0.010 0.000 2.613 310 G HA2 0.480 4.440 3.960 -0.000 0.000 0.303 310 G HA3 0.480 4.440 3.960 -0.000 0.000 0.303 310 G C 0.360 175.241 174.900 -0.033 0.000 1.312 310 G CA -0.705 44.380 45.100 -0.026 0.000 1.036 310 G HN 0.858 nan 8.290 nan 0.000 0.513 311 N N -1.351 117.314 118.700 -0.057 0.000 2.236 311 N HA 0.031 4.771 4.740 -0.000 0.000 0.196 311 N C 0.909 176.363 175.510 -0.092 0.000 1.114 311 N CA 0.339 53.353 53.050 -0.061 0.000 0.859 311 N CB -0.153 38.304 38.487 -0.049 0.000 0.982 311 N HN 0.531 nan 8.380 nan 0.000 0.493 312 T N -2.535 111.954 114.554 -0.107 0.000 2.828 312 T HA 0.139 4.488 4.350 -0.000 0.000 0.290 312 T C 1.082 175.721 174.700 -0.101 0.000 1.019 312 T CA -0.506 61.511 62.100 -0.138 0.000 1.031 312 T CB 0.911 69.705 68.868 -0.124 0.000 1.001 312 T HN 0.187 nan 8.240 nan 0.000 0.531 313 C N 1.491 120.714 119.300 -0.129 0.000 2.546 313 C HA 0.273 4.733 4.460 -0.000 0.000 0.275 313 C C 1.016 175.988 174.990 -0.031 0.000 1.393 313 C CA -0.534 58.436 59.018 -0.079 0.000 1.703 313 C CB -2.353 25.331 27.740 -0.095 0.000 1.710 313 C HN 0.611 nan 8.230 nan 0.000 0.581 314 L N 0.591 121.812 121.223 -0.002 0.000 2.349 314 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 314 L C 1.570 178.455 176.870 0.025 0.000 1.115 314 L CA -0.297 54.569 54.840 0.043 0.000 0.820 314 L CB 0.613 42.730 42.059 0.097 0.000 1.135 314 L HN 0.211 nan 8.230 nan 0.000 0.445 315 A N 3.035 125.871 122.820 0.025 0.000 1.940 315 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 315 A C 1.900 179.496 177.584 0.021 0.000 1.176 315 A CA 1.827 53.875 52.037 0.020 0.000 0.631 315 A CB -0.800 18.211 19.000 0.019 0.000 0.814 315 A HN 0.958 nan 8.150 nan 0.000 0.446 316 G N -1.069 107.744 108.800 0.023 0.000 3.124 316 G HA2 0.112 4.072 3.960 -0.000 0.000 0.212 316 G HA3 0.112 4.072 3.960 -0.000 0.000 0.212 316 G C 0.150 175.058 174.900 0.013 0.000 1.181 316 G CA 0.465 45.575 45.100 0.018 0.000 0.803 316 G HN 0.357 nan 8.290 nan 0.000 0.529 317 D N 1.295 121.703 120.400 0.013 0.000 2.551 317 D HA 0.259 4.898 4.640 -0.000 0.000 0.223 317 D C -0.508 175.796 176.300 0.006 0.000 1.144 317 D CA 0.083 54.082 54.000 -0.002 0.000 1.025 317 D CB 0.331 41.125 40.800 -0.010 0.000 1.085 317 D HN -0.074 nan 8.370 nan 0.000 0.506 318 V N 4.004 123.926 119.914 0.013 0.000 2.638 318 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 318 V C 0.858 176.982 176.094 0.049 0.000 1.052 318 V CA -0.644 61.684 62.300 0.047 0.000 0.885 318 V CB 1.833 33.686 31.823 0.051 0.000 0.999 318 V HN 0.247 nan 8.190 nan 0.000 0.424 319 M N 2.552 122.222 119.600 0.117 0.000 2.334 319 M HA 0.478 4.958 4.480 -0.000 0.000 0.266 319 M C 0.982 177.428 176.300 0.243 0.000 1.082 319 M CA 1.205 56.602 55.300 0.162 0.000 1.141 319 M CB -0.038 32.717 32.600 0.259 0.000 1.380 319 M HN 0.958 nan 8.290 nan 0.000 0.440 320 G N -0.708 108.248 108.800 0.260 0.000 2.369 320 G HA2 0.062 4.022 3.960 -0.000 0.000 0.295 320 G HA3 0.062 4.022 3.960 -0.000 0.000 0.295 320 G C -1.648 173.315 174.900 0.105 0.000 1.298 320 G CA -0.986 44.150 45.100 0.060 0.000 0.940 320 G HN 0.101 nan 8.290 nan 0.000 0.536 321 E N -0.360 119.769 120.200 -0.117 0.000 2.151 321 E HA 0.671 5.020 4.350 -0.000 0.000 0.275 321 E C -1.316 175.212 176.600 -0.120 0.000 0.936 321 E CA -0.674 55.748 56.400 0.036 0.000 0.777 321 E CB 1.126 30.837 29.700 0.018 0.000 1.108 321 E HN 0.437 nan 8.360 nan 0.000 0.401 322 Y N 0.822 121.210 120.300 0.146 0.000 2.545 322 Y HA 0.594 5.143 4.550 -0.000 0.000 0.348 322 Y C -0.114 175.831 175.900 0.074 0.000 1.002 322 Y CA -1.154 56.965 58.100 0.031 0.000 1.039 322 Y CB 2.199 40.607 38.460 -0.086 0.000 1.271 322 Y HN 0.551 nan 8.280 nan 0.000 0.467 323 A N 2.631 125.492 122.820 0.068 0.000 2.288 323 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 323 A C -1.507 176.036 177.584 -0.068 0.000 1.217 323 A CA -0.397 51.701 52.037 0.101 0.000 0.840 323 A CB 0.045 19.068 19.000 0.039 0.000 1.179 323 A HN 0.608 nan 8.150 nan 0.000 0.504 324 F N 0.349 120.453 119.950 0.257 0.000 2.556 324 F HA 0.362 4.889 4.527 -0.000 0.000 0.327 324 F C 0.696 176.658 175.800 0.270 0.000 1.059 324 F CA -0.520 57.620 58.000 0.233 0.000 0.953 324 F CB 1.835 40.977 39.000 0.238 0.000 1.227 324 F HN 0.572 nan 8.300 nan 0.000 0.478 325 D N 0.282 120.922 120.400 0.400 0.000 2.317 325 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 325 D C -0.073 176.505 176.300 0.464 0.000 0.966 325 D CA 1.053 55.248 54.000 0.324 0.000 0.876 325 D CB 0.096 41.021 40.800 0.209 0.000 0.927 325 D HN 0.506 nan 8.370 nan 0.000 0.519 326 K N -1.196 119.486 120.400 0.470 0.000 2.533 326 K HA 0.453 4.773 4.320 -0.000 0.000 0.272 326 K C -0.756 175.796 176.600 -0.080 0.000 0.985 326 K CA -1.000 55.420 56.287 0.221 0.000 0.876 326 K CB 1.954 34.506 32.500 0.087 0.000 1.452 326 K HN -0.362 nan 8.250 nan 0.000 0.439 327 K N 1.223 121.285 120.400 -0.563 0.000 2.355 327 K HA 0.157 4.477 4.320 -0.000 0.000 0.270 327 K C -0.191 176.239 176.600 -0.284 0.000 1.003 327 K CA -0.275 55.763 56.287 -0.415 0.000 0.957 327 K CB 0.296 32.528 32.500 -0.447 0.000 0.939 327 K HN 0.345 nan 8.250 nan 0.000 0.482 328 L N 2.661 123.637 121.223 -0.412 0.000 2.436 328 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 328 L C 0.266 176.944 176.870 -0.321 0.000 1.168 328 L CA -0.037 54.465 54.840 -0.563 0.000 0.815 328 L CB 0.548 41.971 42.059 -1.060 0.000 1.109 328 L HN 0.521 nan 8.230 nan 0.000 0.462 329 K N 1.922 122.163 120.400 -0.265 0.000 2.435 329 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 329 K C -0.929 175.576 176.600 -0.159 0.000 0.954 329 K CA -0.956 55.229 56.287 -0.170 0.000 0.820 329 K CB 2.435 34.860 32.500 -0.125 0.000 1.292 329 K HN 0.358 nan 8.250 nan 0.000 0.436 330 I N 1.826 122.328 120.570 -0.112 0.000 2.821 330 I HA -0.143 4.027 4.170 -0.000 0.000 0.294 330 I C 1.281 177.346 176.117 -0.087 0.000 1.210 330 I CA 1.546 62.790 61.300 -0.093 0.000 1.430 330 I CB -0.027 37.935 38.000 -0.064 0.000 1.356 330 I HN 1.095 nan 8.210 nan 0.000 0.563 331 G N 3.993 112.740 108.800 -0.088 0.000 2.232 331 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 331 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 331 G C 0.074 174.922 174.900 -0.087 0.000 0.996 331 G CA -0.394 44.661 45.100 -0.074 0.000 0.626 331 G HN 0.579 nan 8.290 nan 0.000 0.509 332 D N 1.687 122.016 120.400 -0.120 0.000 2.449 332 D HA 0.377 5.016 4.640 -0.000 0.000 0.236 332 D C 0.664 176.880 176.300 -0.139 0.000 1.149 332 D CA 0.515 54.433 54.000 -0.136 0.000 0.878 332 D CB 0.575 41.253 40.800 -0.203 0.000 1.198 332 D HN 0.190 nan 8.370 nan 0.000 0.446 333 K N 1.927 122.255 120.400 -0.121 0.000 2.183 333 K HA 0.375 4.695 4.320 -0.000 0.000 0.274 333 K C -0.199 176.306 176.600 -0.158 0.000 1.009 333 K CA -0.669 55.540 56.287 -0.131 0.000 0.888 333 K CB 1.617 34.054 32.500 -0.104 0.000 1.078 333 K HN 0.312 nan 8.250 nan 0.000 0.459 334 I N 3.361 123.806 120.570 -0.208 0.000 2.339 334 I HA 0.205 4.374 4.170 -0.000 0.000 0.290 334 I C -0.040 175.843 176.117 -0.389 0.000 0.994 334 I CA -0.924 60.188 61.300 -0.313 0.000 1.191 334 I CB 1.484 39.243 38.000 -0.401 0.000 1.343 334 I HN 0.123 nan 8.210 nan 0.000 0.458 335 V N 7.266 126.962 119.914 -0.365 0.000 2.313 335 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 335 V C -0.239 175.656 176.094 -0.332 0.000 1.017 335 V CA -0.554 61.591 62.300 -0.257 0.000 0.823 335 V CB 0.697 32.496 31.823 -0.039 0.000 1.010 335 V HN 0.328 nan 8.190 nan 0.000 0.443 336 F N 4.971 124.878 119.950 -0.071 0.000 2.445 336 F HA 0.410 4.936 4.527 -0.000 0.000 0.359 336 F C 0.530 176.330 175.800 0.000 0.000 1.101 336 F CA -0.343 57.633 58.000 -0.040 0.000 1.177 336 F CB 0.605 39.581 39.000 -0.041 0.000 1.110 336 F HN 0.242 nan 8.300 nan 0.000 0.522 337 L N 3.316 124.636 121.223 0.162 0.000 2.371 337 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 337 L C 0.183 177.110 176.870 0.095 0.000 1.124 337 L CA -0.371 54.527 54.840 0.096 0.000 0.816 337 L CB 0.432 42.527 42.059 0.060 0.000 1.129 337 L HN 0.648 nan 8.230 nan 0.000 0.448 338 D N 2.261 122.682 120.400 0.036 0.000 2.848 338 D HA -0.160 4.480 4.640 -0.000 0.000 0.245 338 D C 0.061 176.369 176.300 0.014 0.000 1.122 338 D CA 0.626 54.614 54.000 -0.019 0.000 0.769 338 D CB -0.092 40.620 40.800 -0.146 0.000 1.025 338 D HN 0.514 nan 8.370 nan 0.000 0.423 339 Q N 0.727 120.574 119.800 0.079 0.000 2.141 339 Q HA 0.217 4.557 4.340 -0.000 0.000 0.248 339 Q C 1.356 177.448 176.000 0.153 0.000 0.834 339 Q CA -0.349 55.528 55.803 0.123 0.000 1.096 339 Q CB 0.557 29.432 28.738 0.228 0.000 1.189 339 Q HN 0.496 nan 8.270 nan 0.000 0.471 340 I N -0.109 120.530 120.570 0.115 0.000 3.265 340 I HA -0.007 4.162 4.170 -0.000 0.000 0.282 340 I C 1.099 177.334 176.117 0.197 0.000 1.207 340 I CA 0.627 62.021 61.300 0.157 0.000 1.449 340 I CB -0.366 37.767 38.000 0.222 0.000 1.121 340 I HN 0.168 nan 8.210 nan 0.000 0.442 341 H N -0.714 118.498 119.070 0.236 0.000 2.473 341 H HA 0.202 4.758 4.556 -0.000 0.000 0.327 341 H C -0.455 175.023 175.328 0.250 0.000 1.105 341 H CA -0.708 55.484 56.048 0.239 0.000 1.280 341 H CB 0.796 30.752 29.762 0.322 0.000 1.450 341 H HN 0.097 nan 8.280 nan 0.000 0.492 342 Y N 1.194 121.594 120.300 0.166 0.000 3.589 342 Y HA -0.347 4.203 4.550 -0.000 0.000 0.218 342 Y C 0.995 176.914 175.900 0.032 0.000 1.234 342 Y CA 1.405 59.561 58.100 0.094 0.000 1.576 342 Y CB -2.018 36.532 38.460 0.150 0.000 1.487 342 Y HN 0.970 nan 8.280 nan 0.000 0.616 343 T N -5.094 109.484 114.554 0.040 0.000 3.429 343 T HA 0.220 4.570 4.350 -0.000 0.000 0.212 343 T C 1.519 176.157 174.700 -0.104 0.000 0.980 343 T CA 0.374 62.484 62.100 0.017 0.000 1.201 343 T CB -0.439 68.448 68.868 0.033 0.000 1.289 343 T HN 0.110 nan 8.240 nan 0.000 0.346 344 I N 3.334 123.700 120.570 -0.341 0.000 2.145 344 I HA -0.213 3.957 4.170 -0.000 0.000 0.244 344 I C 2.787 178.766 176.117 -0.230 0.000 1.075 344 I CA 2.005 63.049 61.300 -0.427 0.000 1.332 344 I CB -0.750 36.932 38.000 -0.530 0.000 1.033 344 I HN 0.339 nan 8.210 nan 0.000 0.410 345 V N -0.083 119.710 119.914 -0.201 0.000 3.026 345 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 345 V C 1.523 177.560 176.094 -0.095 0.000 1.121 345 V CA 1.935 64.131 62.300 -0.173 0.000 1.142 345 V CB -1.133 30.570 31.823 -0.199 0.000 0.730 345 V HN 0.719 nan 8.190 nan 0.000 0.503 346 K N 1.152 121.522 120.400 -0.051 0.000 2.644 346 K HA 0.244 4.563 4.320 -0.000 0.000 0.198 346 K C 0.024 176.633 176.600 0.015 0.000 1.113 346 K CA -0.273 56.012 56.287 -0.002 0.000 1.073 346 K CB -0.154 32.373 32.500 0.045 0.000 0.811 346 K HN 0.582 nan 8.250 nan 0.000 0.508 347 N N 1.453 120.154 118.700 0.002 0.000 2.413 347 N HA 0.231 4.971 4.740 -0.000 0.000 0.266 347 N C -0.326 175.209 175.510 0.042 0.000 1.238 347 N CA 0.085 53.168 53.050 0.055 0.000 0.972 347 N CB 1.131 39.688 38.487 0.117 0.000 1.210 347 N HN 0.216 nan 8.380 nan 0.000 0.547 348 T N -5.635 108.977 114.554 0.097 0.000 2.841 348 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 348 T C -0.021 174.761 174.700 0.136 0.000 1.166 348 T CA -0.565 61.591 62.100 0.094 0.000 1.007 348 T CB 0.787 69.713 68.868 0.098 0.000 1.253 348 T HN 0.651 nan 8.240 nan 0.000 0.511 349 T N 0.022 114.667 114.554 0.152 0.000 3.258 349 T HA 0.325 4.674 4.350 -0.000 0.000 0.259 349 T C 0.023 174.863 174.700 0.234 0.000 0.963 349 T CA -0.633 61.575 62.100 0.181 0.000 0.919 349 T CB -0.977 68.034 68.868 0.238 0.000 1.110 349 T HN 0.529 nan 8.240 nan 0.000 0.550 350 F N 3.013 122.993 119.950 0.049 0.000 2.607 350 F HA 0.209 4.735 4.527 -0.000 0.000 0.374 350 F C 1.136 176.926 175.800 -0.017 0.000 1.104 350 F CA -0.305 57.715 58.000 0.033 0.000 1.296 350 F CB -0.387 38.611 39.000 -0.004 0.000 1.085 350 F HN 0.617 nan 8.300 nan 0.000 0.584 351 N N 2.759 121.110 118.700 -0.582 0.000 2.753 351 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 351 N C 0.858 176.124 175.510 -0.406 0.000 1.097 351 N CA 0.541 53.230 53.050 -0.601 0.000 0.786 351 N CB -1.208 36.826 38.487 -0.755 0.000 1.137 351 N HN 1.380 nan 8.380 nan 0.000 0.566 352 G N -0.354 108.171 108.800 -0.458 0.000 2.203 352 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 352 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 352 G C 0.230 174.902 174.900 -0.379 0.000 1.012 352 G CA 0.427 45.043 45.100 -0.807 0.000 0.749 352 G HN 0.437 nan 8.290 nan 0.000 0.512 353 I N 0.246 120.692 120.570 -0.207 0.000 2.648 353 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 353 I C 1.367 177.490 176.117 0.011 0.000 1.153 353 I CA -0.731 60.517 61.300 -0.086 0.000 1.426 353 I CB 0.627 38.581 38.000 -0.077 0.000 1.381 353 I HN 0.298 nan 8.210 nan 0.000 0.571 354 R N 5.689 126.206 120.500 0.027 0.000 2.484 354 R HA 0.130 4.469 4.340 -0.000 0.000 0.293 354 R C -0.469 175.875 176.300 0.074 0.000 1.023 354 R CA -0.325 55.807 56.100 0.053 0.000 1.037 354 R CB 0.223 30.547 30.300 0.040 0.000 0.951 354 R HN 0.501 nan 8.270 nan 0.000 0.418 355 L N 7.265 128.504 121.223 0.028 0.000 2.461 355 L HA 0.165 4.504 4.340 -0.000 0.000 0.272 355 L C -1.828 174.973 176.870 -0.115 0.000 1.197 355 L CA -1.713 53.056 54.840 -0.118 0.000 0.836 355 L CB 0.575 42.466 42.059 -0.279 0.000 1.105 355 L HN 0.557 nan 8.230 nan 0.000 0.477 356 P HA 0.088 nan 4.420 nan 0.000 0.276 356 P C -1.040 176.389 177.300 0.213 0.000 1.230 356 P CA -0.378 62.618 63.100 -0.174 0.000 0.776 356 P CB 0.431 31.779 31.700 -0.587 0.000 0.888 357 N N 1.947 120.749 118.700 0.171 0.000 2.444 357 N HA 0.145 4.885 4.740 -0.000 0.000 0.255 357 N C -0.233 175.408 175.510 0.219 0.000 1.255 357 N CA 0.004 53.156 53.050 0.170 0.000 0.933 357 N CB 0.239 38.736 38.487 0.016 0.000 1.143 357 N HN 0.319 nan 8.380 nan 0.000 0.453 358 L N 1.951 123.245 121.223 0.119 0.000 2.272 358 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 358 L C 0.198 177.159 176.870 0.151 0.000 1.032 358 L CA -0.183 54.749 54.840 0.154 0.000 0.810 358 L CB 0.501 42.479 42.059 -0.134 0.000 1.205 358 L HN 0.301 nan 8.230 nan 0.000 0.422 359 M N 4.194 123.980 119.600 0.310 0.000 2.619 359 M HA 0.517 4.997 4.480 -0.000 0.000 0.297 359 M C -1.428 175.053 176.300 0.302 0.000 1.229 359 M CA -0.804 54.637 55.300 0.236 0.000 0.860 359 M CB 3.223 35.905 32.600 0.136 0.000 1.741 359 M HN 0.317 nan 8.290 nan 0.000 0.462 360 L N 2.651 124.001 121.223 0.211 0.000 2.343 360 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 360 L C -1.697 175.237 176.870 0.107 0.000 0.996 360 L CA -0.602 54.330 54.840 0.153 0.000 0.831 360 L CB 1.552 43.726 42.059 0.192 0.000 1.232 360 L HN 0.659 nan 8.230 nan 0.000 0.413 361 L N 5.513 126.789 121.223 0.088 0.000 2.268 361 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 361 L C -0.235 176.672 176.870 0.062 0.000 1.064 361 L CA -0.011 54.876 54.840 0.077 0.000 0.824 361 L CB 0.222 42.333 42.059 0.087 0.000 1.202 361 L HN 0.795 nan 8.230 nan 0.000 0.433 362 D N 2.424 122.849 120.400 0.040 0.000 2.447 362 D HA 0.041 4.681 4.640 -0.000 0.000 0.265 362 D C 1.251 177.557 176.300 0.010 0.000 1.250 362 D CA 0.362 54.384 54.000 0.035 0.000 1.046 362 D CB 0.185 40.979 40.800 -0.011 0.000 1.095 362 D HN 0.671 nan 8.370 nan 0.000 0.555 363 H N -0.985 118.113 119.070 0.046 0.000 2.521 363 H HA 0.039 4.594 4.556 -0.000 0.000 0.286 363 H C 0.395 175.743 175.328 0.033 0.000 1.034 363 H CA 0.668 56.740 56.048 0.040 0.000 1.278 363 H CB -0.095 29.694 29.762 0.044 0.000 1.386 363 H HN 0.369 nan 8.280 nan 0.000 0.567 364 K N 0.556 120.738 120.400 -0.364 0.000 2.437 364 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 364 K C -0.243 176.307 176.600 -0.085 0.000 1.024 364 K CA 0.041 56.212 56.287 -0.194 0.000 1.148 364 K CB 0.203 32.552 32.500 -0.252 0.000 0.860 364 K HN 0.330 nan 8.250 nan 0.000 0.515 365 N N 1.894 120.565 118.700 -0.049 0.000 2.747 365 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 365 N C -1.312 174.195 175.510 -0.005 0.000 1.107 365 N CA 0.503 53.547 53.050 -0.009 0.000 0.707 365 N CB -0.565 37.922 38.487 -0.002 0.000 1.054 365 N HN 0.329 nan 8.380 nan 0.000 0.555 366 E N 0.453 120.639 120.200 -0.023 0.000 2.166 366 E HA 0.365 4.714 4.350 -0.000 0.000 0.275 366 E C -0.712 175.902 176.600 0.023 0.000 0.941 366 E CA -0.905 55.492 56.400 -0.004 0.000 0.784 366 E CB 1.782 31.463 29.700 -0.031 0.000 1.115 366 E HN 0.059 nan 8.360 nan 0.000 0.399 367 L N 3.246 124.498 121.223 0.047 0.000 2.265 367 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 367 L C -0.704 176.200 176.870 0.056 0.000 1.058 367 L CA 0.257 55.138 54.840 0.068 0.000 0.809 367 L CB 0.696 42.808 42.059 0.089 0.000 1.179 367 L HN 0.464 nan 8.230 nan 0.000 0.429 368 Q N 4.154 123.992 119.800 0.063 0.000 2.312 368 Q HA 0.409 4.749 4.340 -0.000 0.000 0.263 368 Q C -0.876 175.159 176.000 0.058 0.000 0.995 368 Q CA -1.003 54.832 55.803 0.054 0.000 0.853 368 Q CB 2.480 31.254 28.738 0.060 0.000 1.300 368 Q HN 0.593 nan 8.270 nan 0.000 0.448 369 M N 3.605 123.223 119.600 0.029 0.000 2.143 369 M HA 0.110 4.590 4.480 -0.000 0.000 0.348 369 M C -0.183 176.107 176.300 -0.016 0.000 1.375 369 M CA 0.189 55.491 55.300 0.002 0.000 1.124 369 M CB 0.342 32.926 32.600 -0.025 0.000 1.669 369 M HN 0.686 nan 8.290 nan 0.000 0.469 370 I N 3.468 124.024 120.570 -0.024 0.000 2.385 370 I HA 0.105 4.274 4.170 -0.000 0.000 0.244 370 I C 0.533 176.538 176.117 -0.187 0.000 1.089 370 I CA 0.954 62.206 61.300 -0.078 0.000 1.410 370 I CB -0.569 37.384 38.000 -0.078 0.000 1.117 370 I HN 0.561 nan 8.210 nan 0.000 0.429 371 R N 1.198 121.527 120.500 -0.285 0.000 2.533 371 R HA 0.380 4.720 4.340 -0.000 0.000 0.288 371 R C -0.723 175.181 176.300 -0.661 0.000 1.039 371 R CA -0.380 55.412 56.100 -0.513 0.000 0.909 371 R CB 2.576 32.448 30.300 -0.714 0.000 1.195 371 R HN 0.127 nan 8.270 nan 0.000 0.438 372 E N 3.702 123.569 120.200 -0.556 0.000 2.145 372 E HA 0.327 4.676 4.350 -0.000 0.000 0.270 372 E C -0.897 175.443 176.600 -0.432 0.000 0.906 372 E CA -0.496 55.660 56.400 -0.406 0.000 0.761 372 E CB 0.802 30.396 29.700 -0.176 0.000 1.116 372 E HN 0.214 nan 8.360 nan 0.000 0.408 373 F N 1.692 121.641 119.950 -0.003 0.000 2.368 373 F HA 0.406 4.933 4.527 -0.000 0.000 0.315 373 F C 1.001 176.817 175.800 0.026 0.000 1.145 373 F CA -0.219 57.785 58.000 0.006 0.000 1.095 373 F CB 1.453 40.457 39.000 0.006 0.000 1.286 373 F HN 0.462 nan 8.300 nan 0.000 0.530 374 S N -0.256 115.594 115.700 0.251 0.000 2.705 374 S HA 0.261 4.731 4.470 -0.000 0.000 0.280 374 S C 0.275 175.001 174.600 0.209 0.000 1.174 374 S CA -0.675 57.639 58.200 0.189 0.000 0.823 374 S CB 0.434 63.719 63.200 0.143 0.000 1.162 374 S HN 0.659 nan 8.310 nan 0.000 0.487 375 Y N 1.961 122.323 120.300 0.103 0.000 2.096 375 Y HA -0.181 4.369 4.550 -0.000 0.000 0.278 375 Y C 1.926 177.917 175.900 0.152 0.000 1.192 375 Y CA 2.449 60.625 58.100 0.127 0.000 1.143 375 Y CB -0.380 38.138 38.460 0.096 0.000 0.963 375 Y HN 0.624 nan 8.280 nan 0.000 0.505 376 K N 0.413 120.733 120.400 -0.132 0.000 2.280 376 K HA -0.162 4.157 4.320 -0.000 0.000 0.202 376 K C 1.626 178.141 176.600 -0.143 0.000 1.047 376 K CA 1.379 57.522 56.287 -0.240 0.000 0.942 376 K CB -0.528 31.935 32.500 -0.062 0.000 0.739 376 K HN 0.565 nan 8.250 nan 0.000 0.457 377 D N -0.363 120.027 120.400 -0.017 0.000 2.219 377 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 377 D C 1.719 178.019 176.300 0.000 0.000 0.970 377 D CA 0.846 54.852 54.000 0.010 0.000 0.851 377 D CB 0.043 40.884 40.800 0.068 0.000 0.943 377 D HN 0.249 nan 8.370 nan 0.000 0.488 378 Y N 1.808 122.030 120.300 -0.131 0.000 2.205 378 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 378 Y C 2.542 178.329 175.900 -0.189 0.000 1.119 378 Y CA 1.818 59.846 58.100 -0.121 0.000 1.117 378 Y CB -0.444 37.978 38.460 -0.062 0.000 1.037 378 Y HN -0.091 nan 8.280 nan 0.000 0.510 379 S N 0.383 115.759 115.700 -0.542 0.000 2.402 379 S HA -0.127 4.342 4.470 -0.000 0.000 0.229 379 S C 1.663 176.020 174.600 -0.406 0.000 1.021 379 S CA 1.425 59.236 58.200 -0.648 0.000 0.974 379 S CB -0.950 61.810 63.200 -0.733 0.000 0.800 379 S HN 0.478 nan 8.310 nan 0.000 0.484 380 L N 0.265 121.312 121.223 -0.294 0.000 2.627 380 L HA 0.285 4.624 4.340 -0.000 0.000 0.233 380 L C 2.014 178.799 176.870 -0.142 0.000 1.144 380 L CA 0.081 54.815 54.840 -0.177 0.000 0.892 380 L CB -0.208 41.778 42.059 -0.122 0.000 1.039 380 L HN 0.164 nan 8.230 nan 0.000 0.442 381 R N -0.387 120.003 120.500 -0.184 0.000 2.472 381 R HA 0.281 4.621 4.340 -0.000 0.000 0.279 381 R C -0.147 176.064 176.300 -0.148 0.000 0.953 381 R CA 0.051 56.075 56.100 -0.126 0.000 1.088 381 R CB 0.355 30.604 30.300 -0.086 0.000 1.197 381 R HN 0.316 nan 8.270 nan 0.000 0.536 382 N N 0.000 118.573 118.700 -0.211 0.000 1.763 382 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 382 N CA 0.000 52.938 53.050 -0.186 0.000 0.885 382 N CB 0.000 38.289 38.487 -0.330 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667