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 1rv4_1_A DATA FIRST_RESID 15 DATA SEQUENCE WSSHEQMLAQ PLKDSDAEVY DIIKKESNRQ RVGLELIASE NFASRAVLEA DATA SEQUENCE LGSCLNNKYS LGYPGQRYYG GTEHIDELET LCQKRALQAY GLDPQCWGVN DATA SEQUENCE VQPYSGSPAN FAVYTALVEP HGRIMGLDLP DGGHLTHGFM TDKKKISATS DATA SEQUENCE IFFESMAYKV NPDTGYIDYD RLEENARLFH PKLIIAGTSC YSRNLDYGRL DATA SEQUENCE RKIADENGAY LMADMAHISG LVVAGVVPSP FEHCHVVTTT THKTLRGCRA DATA SEQUENCE GMIFYRRGVR SXXXXXXXEI LYNLESLINS AVFPGLQGGP HNHAIAGVAV DATA SEQUENCE ALKQAMTPEF KEYQRQVVAN CRALSAALVE LGYKIVTGGS DNHLILVDLR DATA SEQUENCE SKGTDGGRAE KVLEACSIAC NKNTCPGDKS ALRPSGLRLG TPALTSRGLL DATA SEQUENCE EKDFQKVAHF IHRGIELTVQ IQDDTGPRAT LKEFKEKLAG DEKHQRAVRA DATA SEQUENCE LRQEVESFAA LFPLPGLPGF 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 15 W HA 0.000 nan 4.660 nan 0.000 0.303 15 W C 0.000 176.547 176.519 0.047 0.000 1.175 15 W CA 0.000 57.350 57.345 0.008 0.000 1.226 15 W CB 0.000 29.480 29.460 0.033 0.000 1.126 16 S N 0.112 116.155 115.700 0.572 0.000 2.458 16 S HA -0.085 4.385 4.470 0.000 0.000 0.223 16 S C 1.629 176.257 174.600 0.047 0.000 1.019 16 S CA 1.448 59.788 58.200 0.233 0.000 0.937 16 S CB 0.156 63.487 63.200 0.219 0.000 0.788 16 S HN 0.431 nan 8.310 nan 0.000 0.511 17 S N 0.856 116.459 115.700 -0.162 0.000 2.456 17 S HA 0.013 4.483 4.470 0.000 0.000 0.224 17 S C 1.720 176.217 174.600 -0.171 0.000 1.035 17 S CA 0.245 58.285 58.200 -0.266 0.000 0.940 17 S CB -0.700 62.181 63.200 -0.531 0.000 0.799 17 S HN 0.630 nan 8.310 nan 0.000 0.508 18 H N 1.713 120.671 119.070 -0.187 0.000 2.421 18 H HA 0.033 4.590 4.556 0.000 0.000 0.298 18 H C 1.965 177.283 175.328 -0.016 0.000 1.087 18 H CA 1.843 57.856 56.048 -0.059 0.000 1.330 18 H CB -0.268 29.548 29.762 0.089 0.000 1.388 18 H HN 0.673 nan 8.280 nan 0.000 0.526 19 E N 0.395 120.689 120.200 0.157 0.000 2.077 19 E HA -0.207 4.143 4.350 0.000 0.000 0.193 19 E C 2.280 178.867 176.600 -0.021 0.000 0.989 19 E CA 1.686 58.146 56.400 0.100 0.000 0.800 19 E CB 0.083 29.848 29.700 0.107 0.000 0.746 19 E HN 0.803 nan 8.360 nan 0.000 0.452 20 Q N -0.309 119.461 119.800 -0.049 0.000 2.398 20 Q HA -0.018 4.322 4.340 0.000 0.000 0.204 20 Q C 2.157 178.092 176.000 -0.109 0.000 0.932 20 Q CA 0.473 56.234 55.803 -0.070 0.000 0.916 20 Q CB -0.292 28.411 28.738 -0.059 0.000 1.024 20 Q HN 0.295 nan 8.270 nan 0.000 0.504 21 M N 1.138 120.642 119.600 -0.159 0.000 2.108 21 M HA -0.108 4.372 4.480 0.000 0.000 0.261 21 M C 1.494 177.693 176.300 -0.167 0.000 1.066 21 M CA 1.465 56.659 55.300 -0.177 0.000 1.107 21 M CB 0.074 32.535 32.600 -0.233 0.000 1.356 21 M HN 0.294 nan 8.290 nan 0.000 0.406 22 L N -0.099 121.004 121.223 -0.201 0.000 2.622 22 L HA -0.002 4.338 4.340 0.000 0.000 0.233 22 L C 1.996 178.812 176.870 -0.090 0.000 1.156 22 L CA 0.405 55.154 54.840 -0.151 0.000 0.866 22 L CB -0.530 41.432 42.059 -0.162 0.000 0.980 22 L HN 0.437 nan 8.230 nan 0.000 0.448 23 A N -1.500 121.272 122.820 -0.081 0.000 2.211 23 A HA 0.034 4.354 4.320 0.000 0.000 0.208 23 A C 1.068 178.621 177.584 -0.052 0.000 1.250 23 A CA -0.235 51.769 52.037 -0.054 0.000 0.935 23 A CB 0.089 19.062 19.000 -0.044 0.000 0.982 23 A HN 0.313 nan 8.150 nan 0.000 0.490 24 Q N 1.494 121.255 119.800 -0.065 0.000 2.269 24 Q HA 0.128 4.468 4.340 0.000 0.000 0.300 24 Q C -2.321 173.647 176.000 -0.053 0.000 1.070 24 Q CA -1.215 54.550 55.803 -0.063 0.000 0.957 24 Q CB 0.317 29.009 28.738 -0.077 0.000 1.131 24 Q HN 0.204 nan 8.270 nan 0.000 0.377 25 P HA -0.096 nan 4.420 nan 0.000 0.270 25 P C 0.369 177.645 177.300 -0.039 0.000 1.223 25 P CA -0.359 62.721 63.100 -0.033 0.000 0.785 25 P CB 0.539 32.218 31.700 -0.036 0.000 0.923 26 L N 2.833 124.057 121.223 0.002 0.000 2.042 26 L HA -0.203 4.137 4.340 0.000 0.000 0.210 26 L C 2.143 178.985 176.870 -0.045 0.000 1.076 26 L CA 2.004 56.859 54.840 0.026 0.000 0.749 26 L CB -0.982 41.151 42.059 0.124 0.000 0.893 26 L HN 0.314 nan 8.230 nan 0.000 0.432 27 K N -0.807 119.476 120.400 -0.194 0.000 2.074 27 K HA -0.219 4.101 4.320 0.000 0.000 0.209 27 K C 1.628 178.009 176.600 -0.365 0.000 1.048 27 K CA 2.064 57.959 56.287 -0.653 0.000 0.926 27 K CB -0.164 31.858 32.500 -0.797 0.000 0.713 27 K HN 0.526 nan 8.250 nan 0.000 0.444 28 D N -0.541 119.733 120.400 -0.210 0.000 2.144 28 D HA -0.100 4.540 4.640 0.000 0.000 0.207 28 D C 1.967 178.204 176.300 -0.104 0.000 0.970 28 D CA 0.799 54.713 54.000 -0.142 0.000 0.853 28 D CB -0.478 40.257 40.800 -0.109 0.000 1.007 28 D HN 0.155 nan 8.370 nan 0.000 0.469 29 S N 0.138 115.786 115.700 -0.087 0.000 2.392 29 S HA -0.184 4.286 4.470 0.000 0.000 0.225 29 S C 0.622 175.191 174.600 -0.052 0.000 1.041 29 S CA 1.438 59.598 58.200 -0.066 0.000 1.100 29 S CB -0.107 63.059 63.200 -0.056 0.000 1.029 29 S HN 0.094 nan 8.310 nan 0.000 0.424 30 D N -0.373 120.007 120.400 -0.034 0.000 2.420 30 D HA 0.577 5.217 4.640 0.000 0.000 0.255 30 D C 0.361 176.673 176.300 0.020 0.000 1.185 30 D CA 0.221 54.216 54.000 -0.009 0.000 0.904 30 D CB 1.280 42.081 40.800 0.001 0.000 1.102 30 D HN 0.285 nan 8.370 nan 0.000 0.534 31 A N 3.406 126.228 122.820 0.004 0.000 1.968 31 A HA -0.103 4.217 4.320 0.000 0.000 0.217 31 A C 1.835 179.473 177.584 0.091 0.000 1.169 31 A CA 1.002 53.061 52.037 0.037 0.000 0.638 31 A CB -0.199 18.797 19.000 -0.007 0.000 0.812 31 A HN 0.635 nan 8.150 nan 0.000 0.446 32 E N -0.196 120.033 120.200 0.048 0.000 2.110 32 E HA -0.135 4.215 4.350 0.000 0.000 0.193 32 E C 1.737 178.361 176.600 0.039 0.000 0.988 32 E CA 1.460 57.883 56.400 0.038 0.000 0.804 32 E CB -0.050 29.659 29.700 0.016 0.000 0.745 32 E HN 0.341 nan 8.360 nan 0.000 0.458 33 V N 0.231 120.170 119.914 0.043 0.000 2.407 33 V HA -0.196 3.924 4.120 0.000 0.000 0.245 33 V C 1.950 178.062 176.094 0.029 0.000 1.041 33 V CA 1.650 63.961 62.300 0.019 0.000 1.040 33 V CB -0.592 31.236 31.823 0.008 0.000 0.671 33 V HN 0.397 nan 8.190 nan 0.000 0.455 34 Y N 1.557 121.832 120.300 -0.041 0.000 2.128 34 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 34 Y C 2.386 178.270 175.900 -0.027 0.000 1.154 34 Y CA 2.298 60.377 58.100 -0.034 0.000 1.149 34 Y CB -0.296 38.156 38.460 -0.012 0.000 0.976 34 Y HN 0.387 nan 8.280 nan 0.000 0.505 35 D N 0.033 120.510 120.400 0.128 0.000 2.123 35 D HA -0.218 4.422 4.640 0.000 0.000 0.196 35 D C 2.109 178.381 176.300 -0.047 0.000 0.992 35 D CA 1.946 55.977 54.000 0.051 0.000 0.833 35 D CB -0.374 40.470 40.800 0.074 0.000 0.954 35 D HN 0.509 nan 8.370 nan 0.000 0.455 36 I N 0.098 120.638 120.570 -0.050 0.000 2.179 36 I HA -0.234 3.937 4.170 0.000 0.000 0.242 36 I C 2.439 178.482 176.117 -0.123 0.000 1.088 36 I CA 0.699 61.958 61.300 -0.069 0.000 1.357 36 I CB -0.194 37.773 38.000 -0.055 0.000 1.051 36 I HN 0.082 nan 8.210 nan 0.000 0.409 37 I N 0.566 121.016 120.570 -0.200 0.000 2.264 37 I HA -0.325 3.845 4.170 0.000 0.000 0.248 37 I C 2.561 178.520 176.117 -0.265 0.000 1.111 37 I CA 1.494 62.612 61.300 -0.304 0.000 1.382 37 I CB -0.334 37.377 38.000 -0.481 0.000 1.060 37 I HN 0.195 nan 8.210 nan 0.000 0.418 38 K N 0.845 121.087 120.400 -0.263 0.000 2.002 38 K HA -0.175 4.145 4.320 0.000 0.000 0.209 38 K C 2.152 178.710 176.600 -0.069 0.000 1.048 38 K CA 1.393 57.586 56.287 -0.156 0.000 0.930 38 K CB -0.066 32.336 32.500 -0.164 0.000 0.714 38 K HN 0.213 nan 8.250 nan 0.000 0.438 39 K N 0.545 120.908 120.400 -0.062 0.000 2.103 39 K HA -0.222 4.098 4.320 0.000 0.000 0.207 39 K C 2.107 178.693 176.600 -0.023 0.000 1.048 39 K CA 1.551 57.820 56.287 -0.030 0.000 0.930 39 K CB -0.043 32.443 32.500 -0.024 0.000 0.716 39 K HN 0.095 nan 8.250 nan 0.000 0.444 40 E N 1.047 121.223 120.200 -0.040 0.000 2.047 40 E HA -0.139 4.211 4.350 0.000 0.000 0.191 40 E C 1.973 178.577 176.600 0.006 0.000 0.987 40 E CA 1.602 57.988 56.400 -0.024 0.000 0.799 40 E CB -0.346 29.324 29.700 -0.051 0.000 0.752 40 E HN 0.085 nan 8.360 nan 0.000 0.449 41 S N -0.315 115.389 115.700 0.005 0.000 2.383 41 S HA -0.240 4.231 4.470 0.000 0.000 0.229 41 S C 1.952 176.580 174.600 0.046 0.000 1.030 41 S CA 1.770 60.010 58.200 0.067 0.000 1.002 41 S CB -0.589 62.698 63.200 0.145 0.000 0.829 41 S HN 0.452 nan 8.310 nan 0.000 0.467 42 N N 0.997 119.711 118.700 0.023 0.000 2.171 42 N HA -0.032 4.708 4.740 0.000 0.000 0.184 42 N C 2.020 177.540 175.510 0.017 0.000 1.021 42 N CA 1.262 54.320 53.050 0.014 0.000 0.854 42 N CB -0.324 38.167 38.487 0.006 0.000 0.994 42 N HN 0.415 nan 8.380 nan 0.000 0.426 43 R N 0.314 120.826 120.500 0.020 0.000 2.081 43 R HA -0.114 4.226 4.340 0.000 0.000 0.235 43 R C 2.021 178.348 176.300 0.046 0.000 1.131 43 R CA 1.538 57.653 56.100 0.026 0.000 0.960 43 R CB -0.183 30.131 30.300 0.022 0.000 0.856 43 R HN 0.435 nan 8.270 nan 0.000 0.436 44 Q N -0.306 119.535 119.800 0.069 0.000 2.170 44 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 44 Q C 2.197 178.249 176.000 0.085 0.000 0.976 44 Q CA 1.536 57.415 55.803 0.127 0.000 0.858 44 Q CB -0.010 28.843 28.738 0.191 0.000 0.907 44 Q HN 0.293 nan 8.270 nan 0.000 0.433 45 R N 0.091 120.607 120.500 0.026 0.000 2.061 45 R HA -0.105 4.235 4.340 0.000 0.000 0.230 45 R C 2.051 178.349 176.300 -0.003 0.000 1.140 45 R CA 1.597 57.688 56.100 -0.016 0.000 0.940 45 R CB -0.105 30.181 30.300 -0.023 0.000 0.839 45 R HN 0.287 nan 8.270 nan 0.000 0.429 46 V N -1.252 118.665 119.914 0.005 0.000 3.630 46 V HA 0.311 4.431 4.120 0.000 0.000 0.273 46 V C 0.459 176.557 176.094 0.006 0.000 1.248 46 V CA 0.545 62.847 62.300 0.004 0.000 1.170 46 V CB -0.239 31.585 31.823 0.001 0.000 0.899 46 V HN 0.301 nan 8.190 nan 0.000 0.457 47 G N -0.240 108.572 108.800 0.021 0.000 2.537 47 G HA2 0.669 4.629 3.960 0.000 0.000 0.323 47 G HA3 0.669 4.629 3.960 0.000 0.000 0.323 47 G C -1.163 173.756 174.900 0.032 0.000 1.207 47 G CA -1.129 43.984 45.100 0.022 0.000 0.976 47 G HN 0.252 nan 8.290 nan 0.000 0.487 48 L N 1.355 122.594 121.223 0.027 0.000 2.264 48 L HA 0.316 4.656 4.340 0.000 0.000 0.287 48 L C -0.193 176.711 176.870 0.057 0.000 1.039 48 L CA -0.667 54.194 54.840 0.035 0.000 0.829 48 L CB 1.485 43.569 42.059 0.041 0.000 1.211 48 L HN 0.324 nan 8.230 nan 0.000 0.427 49 E N 4.633 124.883 120.200 0.083 0.000 1.996 49 E HA 0.168 4.518 4.350 0.000 0.000 0.280 49 E C 0.255 176.902 176.600 0.078 0.000 1.092 49 E CA 0.082 56.528 56.400 0.076 0.000 0.862 49 E CB 1.257 31.001 29.700 0.074 0.000 1.066 49 E HN 0.559 nan 8.360 nan 0.000 0.396 50 L N 3.998 125.265 121.223 0.074 0.000 2.857 50 L HA 0.304 4.645 4.340 0.000 0.000 0.249 50 L C 0.588 177.501 176.870 0.072 0.000 1.172 50 L CA -0.097 54.800 54.840 0.095 0.000 0.980 50 L CB 0.465 42.582 42.059 0.097 0.000 1.299 50 L HN 0.374 nan 8.230 nan 0.000 0.535 51 I N 0.726 121.328 120.570 0.054 0.000 2.436 51 I HA -0.007 4.163 4.170 0.000 0.000 0.289 51 I C 1.623 177.785 176.117 0.076 0.000 1.083 51 I CA -0.042 61.290 61.300 0.053 0.000 1.372 51 I CB 1.537 39.560 38.000 0.038 0.000 1.408 51 I HN 0.168 nan 8.210 nan 0.000 0.516 52 A N 4.868 127.752 122.820 0.106 0.000 2.042 52 A HA -0.208 4.112 4.320 0.000 0.000 0.222 52 A C 2.176 179.887 177.584 0.212 0.000 1.167 52 A CA 2.307 54.454 52.037 0.184 0.000 0.649 52 A CB -0.437 18.678 19.000 0.192 0.000 0.809 52 A HN 0.819 nan 8.150 nan 0.000 0.457 53 S N -1.067 114.721 115.700 0.147 0.000 2.524 53 S HA 0.155 4.625 4.470 0.000 0.000 0.216 53 S C 0.466 175.064 174.600 -0.002 0.000 0.987 53 S CA -0.238 57.965 58.200 0.007 0.000 0.909 53 S CB 0.036 63.289 63.200 0.089 0.000 0.781 53 S HN 0.628 nan 8.310 nan 0.000 0.521 54 E N 1.415 121.612 120.200 -0.005 0.000 2.283 54 E HA 0.516 4.866 4.350 0.000 0.000 0.267 54 E C -0.602 175.910 176.600 -0.146 0.000 1.045 54 E CA -0.636 55.719 56.400 -0.074 0.000 0.884 54 E CB 0.649 30.278 29.700 -0.117 0.000 1.106 54 E HN 0.181 nan 8.360 nan 0.000 0.408 55 N N 0.336 118.884 118.700 -0.254 0.000 3.116 55 N HA 0.301 5.041 4.740 0.000 0.000 0.244 55 N C -1.922 173.309 175.510 -0.465 0.000 1.485 55 N CA -0.561 52.308 53.050 -0.302 0.000 0.884 55 N CB 0.974 39.439 38.487 -0.037 0.000 1.415 55 N HN 0.192 nan 8.380 nan 0.000 0.524 56 F N 1.114 121.101 119.950 0.062 0.000 2.426 56 F HA 0.673 5.200 4.527 0.000 0.000 0.348 56 F C 0.877 176.696 175.800 0.032 0.000 1.124 56 F CA -0.728 57.298 58.000 0.044 0.000 1.008 56 F CB 1.472 40.490 39.000 0.030 0.000 1.139 56 F HN 0.424 nan 8.300 nan 0.000 0.452 57 A N 2.138 125.079 122.820 0.202 0.000 2.371 57 A HA 0.538 4.858 4.320 0.000 0.000 0.257 57 A C 0.384 178.035 177.584 0.111 0.000 1.089 57 A CA -0.396 51.718 52.037 0.128 0.000 0.794 57 A CB 0.118 19.179 19.000 0.103 0.000 1.029 57 A HN 0.837 nan 8.150 nan 0.000 0.488 58 S N 1.482 117.221 115.700 0.065 0.000 2.589 58 S HA 0.126 4.596 4.470 0.000 0.000 0.265 58 S C 1.240 175.859 174.600 0.033 0.000 1.342 58 S CA 0.351 58.572 58.200 0.035 0.000 1.005 58 S CB 0.557 63.764 63.200 0.010 0.000 0.909 58 S HN 0.870 nan 8.310 nan 0.000 0.555 59 R N 0.976 121.483 120.500 0.011 0.000 2.081 59 R HA -0.113 4.227 4.340 0.000 0.000 0.235 59 R C 2.330 178.635 176.300 0.009 0.000 1.131 59 R CA 1.558 57.659 56.100 0.001 0.000 0.960 59 R CB -1.159 29.126 30.300 -0.026 0.000 0.856 59 R HN 0.839 nan 8.270 nan 0.000 0.436 60 A N 0.489 123.310 122.820 0.003 0.000 1.883 60 A HA -0.121 4.199 4.320 0.000 0.000 0.217 60 A C 2.310 179.903 177.584 0.015 0.000 1.186 60 A CA 1.732 53.771 52.037 0.003 0.000 0.624 60 A CB -0.711 18.286 19.000 -0.006 0.000 0.822 60 A HN 0.241 nan 8.150 nan 0.000 0.444 61 V N 0.097 120.023 119.914 0.019 0.000 2.332 61 V HA -0.276 3.844 4.120 0.000 0.000 0.248 61 V C 2.554 178.676 176.094 0.048 0.000 1.055 61 V CA 2.075 64.392 62.300 0.029 0.000 1.038 61 V CB -0.715 31.126 31.823 0.030 0.000 0.651 61 V HN 0.579 nan 8.190 nan 0.000 0.450 62 L N -0.487 120.771 121.223 0.058 0.000 2.201 62 L HA -0.146 4.194 4.340 0.000 0.000 0.212 62 L C 2.539 179.452 176.870 0.073 0.000 1.105 62 L CA 1.351 56.239 54.840 0.080 0.000 0.775 62 L CB -0.580 41.542 42.059 0.105 0.000 0.913 62 L HN 0.420 nan 8.230 nan 0.000 0.440 63 E N 0.250 120.480 120.200 0.050 0.000 2.150 63 E HA -0.172 4.178 4.350 0.000 0.000 0.193 63 E C 2.314 178.940 176.600 0.044 0.000 0.985 63 E CA 1.051 57.475 56.400 0.040 0.000 0.814 63 E CB -0.077 29.636 29.700 0.021 0.000 0.752 63 E HN 0.507 nan 8.360 nan 0.000 0.466 64 A N 1.543 124.391 122.820 0.046 0.000 1.898 64 A HA -0.115 4.205 4.320 0.000 0.000 0.216 64 A C 2.221 179.859 177.584 0.089 0.000 1.181 64 A CA 0.772 52.842 52.037 0.054 0.000 0.620 64 A CB -0.610 18.416 19.000 0.045 0.000 0.819 64 A HN 0.121 nan 8.150 nan 0.000 0.442 65 L N -0.649 120.637 121.223 0.106 0.000 2.129 65 L HA -0.173 4.167 4.340 0.000 0.000 0.212 65 L C 2.305 179.242 176.870 0.113 0.000 1.087 65 L CA 1.113 56.056 54.840 0.172 0.000 0.757 65 L CB -0.508 41.644 42.059 0.156 0.000 0.896 65 L HN 0.518 nan 8.230 nan 0.000 0.434 66 G N -0.799 108.037 108.800 0.060 0.000 3.383 66 G HA2 0.074 4.034 3.960 0.000 0.000 0.251 66 G HA3 0.074 4.034 3.960 0.000 0.000 0.251 66 G C 0.662 175.564 174.900 0.003 0.000 1.203 66 G CA 0.255 45.363 45.100 0.012 0.000 0.852 66 G HN 0.388 nan 8.290 nan 0.000 0.531 67 S N -0.876 114.838 115.700 0.023 0.000 2.641 67 S HA 0.095 4.565 4.470 0.000 0.000 0.261 67 S C 1.733 176.334 174.600 0.001 0.000 1.257 67 S CA 0.052 58.263 58.200 0.019 0.000 0.983 67 S CB 0.818 64.041 63.200 0.039 0.000 0.990 67 S HN 0.673 nan 8.310 nan 0.000 0.572 68 C N -0.206 119.098 119.300 0.007 0.000 2.546 68 C HA 0.354 4.814 4.460 0.000 0.000 0.275 68 C C 1.861 176.865 174.990 0.023 0.000 1.393 68 C CA -0.523 58.498 59.018 0.006 0.000 1.703 68 C CB -2.280 25.467 27.740 0.011 0.000 1.710 68 C HN 0.762 nan 8.230 nan 0.000 0.581 69 L N 1.143 122.391 121.223 0.041 0.000 2.395 69 L HA -0.025 4.315 4.340 0.000 0.000 0.218 69 L C 2.467 179.388 176.870 0.085 0.000 1.130 69 L CA 0.845 55.732 54.840 0.077 0.000 0.826 69 L CB -0.688 41.435 42.059 0.107 0.000 0.941 69 L HN 0.511 nan 8.230 nan 0.000 0.451 70 N N 0.635 119.333 118.700 -0.004 0.000 2.223 70 N HA -0.172 4.568 4.740 0.000 0.000 0.185 70 N C 1.185 176.684 175.510 -0.019 0.000 1.016 70 N CA 1.312 54.292 53.050 -0.116 0.000 0.863 70 N CB -0.188 38.120 38.487 -0.300 0.000 0.983 70 N HN 0.560 nan 8.380 nan 0.000 0.429 71 N N 0.573 119.279 118.700 0.009 0.000 2.409 71 N HA -0.071 4.669 4.740 0.000 0.000 0.179 71 N C 0.398 175.965 175.510 0.095 0.000 1.032 71 N CA 0.306 53.381 53.050 0.042 0.000 0.898 71 N CB 0.167 38.671 38.487 0.028 0.000 0.971 71 N HN -0.012 nan 8.380 nan 0.000 0.441 72 K N 1.090 121.552 120.400 0.103 0.000 2.312 72 K HA 0.074 4.394 4.320 0.000 0.000 0.287 72 K C -1.574 175.125 176.600 0.164 0.000 1.062 72 K CA -0.269 56.096 56.287 0.130 0.000 0.934 72 K CB -0.104 32.457 32.500 0.102 0.000 1.027 72 K HN -0.008 nan 8.250 nan 0.000 0.478 73 Y N 3.058 123.408 120.300 0.084 0.000 2.404 73 Y HA 0.234 4.784 4.550 0.000 0.000 0.344 73 Y C -0.339 175.619 175.900 0.096 0.000 0.970 73 Y CA 0.070 58.229 58.100 0.099 0.000 1.180 73 Y CB 0.858 39.414 38.460 0.160 0.000 1.138 73 Y HN 0.645 nan 8.280 nan 0.000 0.510 74 S N 6.463 122.050 115.700 -0.188 0.000 2.259 74 S HA 0.452 4.922 4.470 0.000 0.000 0.181 74 S C -0.961 173.339 174.600 -0.500 0.000 1.589 74 S CA -0.836 57.235 58.200 -0.214 0.000 1.234 74 S CB -0.375 62.744 63.200 -0.135 0.000 1.119 74 S HN 0.580 nan 8.310 nan 0.000 0.458 75 L N 3.238 124.056 121.223 -0.675 0.000 2.416 75 L HA 0.614 4.954 4.340 0.000 0.000 0.272 75 L C 1.257 177.542 176.870 -0.976 0.000 1.161 75 L CA 0.974 55.168 54.840 -1.076 0.000 0.845 75 L CB 0.006 41.394 42.059 -1.119 0.000 1.119 75 L HN 1.078 nan 8.230 nan 0.000 0.464 76 G N 2.153 110.135 108.800 -1.364 0.000 2.428 76 G HA2 -0.172 3.788 3.960 0.000 0.000 0.202 76 G HA3 -0.172 3.788 3.960 0.000 0.000 0.202 76 G C -1.487 173.001 174.900 -0.686 0.000 1.247 76 G CA -0.691 43.993 45.100 -0.694 0.000 1.020 76 G HN 0.452 nan 8.290 nan 0.000 0.529 77 Y N -0.421 119.856 120.300 -0.038 0.000 2.634 77 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 77 Y C -2.144 173.756 175.900 -0.001 0.000 1.058 77 Y CA -2.003 56.082 58.100 -0.025 0.000 1.081 77 Y CB 1.986 40.456 38.460 0.017 0.000 1.295 77 Y HN 0.397 nan 8.280 nan 0.000 0.487 78 P HA 0.091 nan 4.420 nan 0.000 0.261 78 P C 0.562 177.922 177.300 0.100 0.000 1.203 78 P CA 2.013 65.173 63.100 0.099 0.000 0.767 78 P CB 0.210 31.958 31.700 0.079 0.000 0.785 79 G N 3.363 112.212 108.800 0.081 0.000 2.217 79 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 79 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 79 G C 0.390 175.348 174.900 0.096 0.000 0.990 79 G CA -0.198 44.947 45.100 0.074 0.000 0.627 79 G HN 0.572 nan 8.290 nan 0.000 0.522 80 Q N 0.122 120.007 119.800 0.141 0.000 2.215 80 Q HA 0.263 4.603 4.340 0.000 0.000 0.337 80 Q C 0.286 176.416 176.000 0.216 0.000 0.887 80 Q CA -0.656 55.260 55.803 0.188 0.000 1.134 80 Q CB 0.880 29.778 28.738 0.267 0.000 1.303 80 Q HN 0.249 nan 8.270 nan 0.000 0.421 81 R N -0.284 120.303 120.500 0.145 0.000 2.531 81 R HA 0.166 4.506 4.340 0.000 0.000 0.273 81 R C 0.350 176.777 176.300 0.212 0.000 1.070 81 R CA 0.010 56.186 56.100 0.126 0.000 1.112 81 R CB 0.434 30.773 30.300 0.064 0.000 1.049 81 R HN 0.252 nan 8.270 nan 0.000 0.508 82 Y N -0.064 120.157 120.300 -0.130 0.000 2.396 82 Y HA 0.152 4.703 4.550 0.000 0.000 0.292 82 Y C 0.538 176.473 175.900 0.059 0.000 1.128 82 Y CA 0.497 58.524 58.100 -0.121 0.000 1.194 82 Y CB 0.142 38.382 38.460 -0.367 0.000 1.124 82 Y HN 0.449 nan 8.280 nan 0.000 0.543 83 Y N -0.675 119.746 120.300 0.202 0.000 2.534 83 Y HA 0.566 5.116 4.550 0.000 0.000 0.329 83 Y C 0.925 176.872 175.900 0.078 0.000 1.154 83 Y CA -1.341 56.835 58.100 0.126 0.000 1.192 83 Y CB 0.960 39.500 38.460 0.134 0.000 1.275 83 Y HN -0.119 nan 8.280 nan 0.000 0.491 84 G N -0.791 108.150 108.800 0.235 0.000 2.522 84 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 84 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 84 G C 0.414 175.376 174.900 0.102 0.000 1.210 84 G CA -0.351 44.824 45.100 0.126 0.000 0.960 84 G HN 1.157 nan 8.290 nan 0.000 0.497 85 G N -1.281 107.550 108.800 0.052 0.000 2.248 85 G HA2 -0.057 3.903 3.960 0.000 0.000 0.252 85 G HA3 -0.057 3.903 3.960 0.000 0.000 0.252 85 G C 0.609 175.521 174.900 0.020 0.000 1.085 85 G CA 1.099 46.216 45.100 0.029 0.000 0.845 85 G HN 1.748 nan 8.290 nan 0.000 0.494 86 T N -3.137 111.417 114.554 0.001 0.000 3.228 86 T HA 0.450 4.800 4.350 0.000 0.000 0.278 86 T C 1.236 175.899 174.700 -0.063 0.000 1.014 86 T CA 0.784 62.880 62.100 -0.006 0.000 0.904 86 T CB 0.820 69.698 68.868 0.018 0.000 1.110 86 T HN 0.465 nan 8.240 nan 0.000 0.541 87 E N 1.393 121.493 120.200 -0.166 0.000 2.070 87 E HA -0.288 4.062 4.350 0.000 0.000 0.197 87 E C 1.512 177.975 176.600 -0.229 0.000 1.004 87 E CA 1.673 57.920 56.400 -0.255 0.000 0.805 87 E CB -0.080 29.355 29.700 -0.441 0.000 0.744 87 E HN 0.696 nan 8.360 nan 0.000 0.451 88 H N -0.488 118.598 119.070 0.027 0.000 2.482 88 H HA 0.002 4.558 4.556 0.000 0.000 0.286 88 H C 2.161 177.502 175.328 0.022 0.000 1.017 88 H CA 0.593 56.656 56.048 0.024 0.000 1.322 88 H CB 0.133 29.909 29.762 0.024 0.000 1.426 88 H HN 0.247 nan 8.280 nan 0.000 0.546 89 I N 1.247 121.879 120.570 0.103 0.000 2.493 89 I HA -0.161 4.009 4.170 0.000 0.000 0.254 89 I C 1.620 177.761 176.117 0.041 0.000 1.160 89 I CA 0.833 62.172 61.300 0.064 0.000 1.445 89 I CB -0.588 37.435 38.000 0.038 0.000 1.086 89 I HN 0.107 nan 8.210 nan 0.000 0.433 90 D N 0.899 121.318 120.400 0.032 0.000 2.123 90 D HA -0.132 4.508 4.640 0.000 0.000 0.200 90 D C 2.057 178.381 176.300 0.039 0.000 0.976 90 D CA 0.933 54.951 54.000 0.029 0.000 0.831 90 D CB 0.023 40.834 40.800 0.019 0.000 0.974 90 D HN 0.420 nan 8.370 nan 0.000 0.469 91 E N 0.414 120.647 120.200 0.054 0.000 2.058 91 E HA -0.186 4.164 4.350 0.000 0.000 0.194 91 E C 2.121 178.751 176.600 0.050 0.000 0.997 91 E CA 0.534 56.971 56.400 0.061 0.000 0.801 91 E CB -0.095 29.665 29.700 0.101 0.000 0.746 91 E HN 0.093 nan 8.360 nan 0.000 0.450 92 L N 1.510 122.766 121.223 0.056 0.000 1.994 92 L HA -0.194 4.146 4.340 0.000 0.000 0.208 92 L C 2.240 179.125 176.870 0.024 0.000 1.071 92 L CA 1.933 56.797 54.840 0.039 0.000 0.745 92 L CB -0.350 41.736 42.059 0.044 0.000 0.892 92 L HN 0.060 nan 8.230 nan 0.000 0.431 93 E N -1.421 118.793 120.200 0.024 0.000 2.077 93 E HA -0.217 4.133 4.350 0.000 0.000 0.193 93 E C 1.935 178.546 176.600 0.019 0.000 0.989 93 E CA 1.740 58.151 56.400 0.018 0.000 0.800 93 E CB -0.056 29.658 29.700 0.023 0.000 0.746 93 E HN 0.559 nan 8.360 nan 0.000 0.452 94 T N 1.497 116.066 114.554 0.026 0.000 2.684 94 T HA -0.187 4.163 4.350 0.000 0.000 0.267 94 T C 1.757 176.465 174.700 0.013 0.000 1.036 94 T CA 1.214 63.328 62.100 0.022 0.000 1.148 94 T CB -0.315 68.569 68.868 0.026 0.000 0.863 94 T HN 0.114 nan 8.240 nan 0.000 0.436 95 L N 0.996 122.228 121.223 0.014 0.000 2.012 95 L HA -0.077 4.263 4.340 0.000 0.000 0.210 95 L C 2.672 179.542 176.870 -0.000 0.000 1.073 95 L CA 1.605 56.450 54.840 0.007 0.000 0.748 95 L CB -1.270 40.795 42.059 0.010 0.000 0.891 95 L HN 0.408 nan 8.230 nan 0.000 0.431 96 C N -0.360 118.939 119.300 -0.001 0.000 2.413 96 C HA -0.189 4.271 4.460 0.000 0.000 0.277 96 C C 2.755 177.735 174.990 -0.016 0.000 1.265 96 C CA 1.359 60.371 59.018 -0.010 0.000 1.752 96 C CB -0.860 26.872 27.740 -0.012 0.000 1.998 96 C HN 0.702 nan 8.230 nan 0.000 0.489 97 Q N 0.083 119.873 119.800 -0.016 0.000 2.079 97 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 97 Q C 2.336 178.330 176.000 -0.010 0.000 0.974 97 Q CA 1.541 57.327 55.803 -0.029 0.000 0.840 97 Q CB -0.264 28.460 28.738 -0.023 0.000 0.898 97 Q HN 0.692 nan 8.270 nan 0.000 0.430 98 K N 1.191 121.589 120.400 -0.003 0.000 2.026 98 K HA -0.148 4.172 4.320 0.000 0.000 0.208 98 K C 2.053 178.652 176.600 -0.002 0.000 1.048 98 K CA 1.112 57.399 56.287 -0.000 0.000 0.929 98 K CB 0.071 32.570 32.500 -0.001 0.000 0.713 98 K HN 0.046 nan 8.250 nan 0.000 0.439 99 R N -0.078 120.418 120.500 -0.007 0.000 2.120 99 R HA -0.089 4.251 4.340 0.000 0.000 0.234 99 R C 2.333 178.637 176.300 0.007 0.000 1.123 99 R CA 1.046 57.136 56.100 -0.017 0.000 0.975 99 R CB -0.248 30.035 30.300 -0.028 0.000 0.866 99 R HN 0.259 nan 8.270 nan 0.000 0.446 100 A N 1.252 124.104 122.820 0.053 0.000 1.873 100 A HA -0.114 4.206 4.320 0.000 0.000 0.215 100 A C 2.149 179.889 177.584 0.260 0.000 1.186 100 A CA 1.063 53.212 52.037 0.187 0.000 0.616 100 A CB -0.470 18.604 19.000 0.122 0.000 0.823 100 A HN 0.162 nan 8.150 nan 0.000 0.442 101 L N -0.997 120.310 121.223 0.140 0.000 2.056 101 L HA -0.227 4.113 4.340 0.000 0.000 0.207 101 L C 2.900 179.735 176.870 -0.059 0.000 1.078 101 L CA 1.769 56.632 54.840 0.038 0.000 0.749 101 L CB -0.577 41.493 42.059 0.018 0.000 0.901 101 L HN 0.588 nan 8.230 nan 0.000 0.433 102 Q N 0.230 120.005 119.800 -0.041 0.000 2.020 102 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 102 Q C 2.345 178.268 176.000 -0.128 0.000 0.982 102 Q CA 1.958 57.716 55.803 -0.075 0.000 0.838 102 Q CB -0.150 28.555 28.738 -0.056 0.000 0.899 102 Q HN 0.487 nan 8.270 nan 0.000 0.423 103 A N -0.318 122.410 122.820 -0.154 0.000 1.986 103 A HA -0.202 4.118 4.320 0.000 0.000 0.220 103 A C 1.217 178.517 177.584 -0.475 0.000 1.171 103 A CA 1.539 53.392 52.037 -0.306 0.000 0.640 103 A CB -0.703 18.075 19.000 -0.370 0.000 0.811 103 A HN 0.610 nan 8.150 nan 0.000 0.451 104 Y N -0.824 119.301 120.300 -0.292 0.000 2.524 104 Y HA 0.388 4.938 4.550 0.000 0.000 0.266 104 Y C 1.588 177.209 175.900 -0.464 0.000 1.180 104 Y CA -0.125 57.699 58.100 -0.460 0.000 1.244 104 Y CB -0.128 37.773 38.460 -0.932 0.000 1.125 104 Y HN 0.407 nan 8.280 nan 0.000 0.524 105 G N 1.504 110.172 108.800 -0.219 0.000 2.338 105 G HA2 -0.283 3.677 3.960 0.000 0.000 0.296 105 G HA3 -0.283 3.677 3.960 0.000 0.000 0.296 105 G C -0.372 174.405 174.900 -0.206 0.000 1.040 105 G CA 0.036 45.032 45.100 -0.172 0.000 1.004 105 G HN 0.313 nan 8.290 nan 0.000 0.509 106 L N 0.008 121.080 121.223 -0.251 0.000 2.317 106 L HA 0.463 4.803 4.340 0.000 0.000 0.281 106 L C 0.125 176.979 176.870 -0.027 0.000 1.024 106 L CA -1.110 53.599 54.840 -0.219 0.000 0.810 106 L CB 1.596 43.357 42.059 -0.497 0.000 1.240 106 L HN 0.143 nan 8.230 nan 0.000 0.427 107 D N 5.099 125.549 120.400 0.084 0.000 2.336 107 D HA 0.121 4.761 4.640 0.000 0.000 0.249 107 D C -1.587 174.774 176.300 0.102 0.000 1.213 107 D CA -1.773 52.272 54.000 0.076 0.000 0.870 107 D CB 1.707 42.551 40.800 0.074 0.000 1.076 107 D HN 0.265 nan 8.370 nan 0.000 0.483 108 P HA -0.150 nan 4.420 nan 0.000 0.231 108 P C 0.713 178.045 177.300 0.053 0.000 1.154 108 P CA 0.941 64.077 63.100 0.060 0.000 0.762 108 P CB 0.385 32.105 31.700 0.035 0.000 0.790 109 Q N -1.786 118.042 119.800 0.048 0.000 2.376 109 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 109 Q C 1.663 177.671 176.000 0.014 0.000 0.921 109 Q CA 0.778 56.600 55.803 0.033 0.000 0.911 109 Q CB 0.052 28.807 28.738 0.029 0.000 1.032 109 Q HN 0.300 nan 8.270 nan 0.000 0.510 110 C N -1.242 118.062 119.300 0.007 0.000 3.019 110 C HA 0.202 4.662 4.460 0.000 0.000 0.295 110 C C 0.044 174.838 174.990 -0.326 0.000 1.256 110 C CA -0.504 58.440 59.018 -0.123 0.000 1.706 110 C CB -0.041 27.649 27.740 -0.084 0.000 2.153 110 C HN 0.418 nan 8.230 nan 0.000 0.618 111 W N -0.164 121.091 121.300 -0.075 0.000 2.950 111 W HA 0.589 5.249 4.660 0.000 0.000 0.340 111 W C 0.188 176.588 176.519 -0.199 0.000 1.139 111 W CA -0.192 57.074 57.345 -0.133 0.000 1.188 111 W CB 1.067 30.442 29.460 -0.141 0.000 1.426 111 W HN 0.126 nan 8.180 nan 0.000 0.531 112 G N 0.154 108.867 108.800 -0.146 0.000 2.730 112 G HA2 0.704 4.664 3.960 0.000 0.000 0.289 112 G HA3 0.704 4.664 3.960 0.000 0.000 0.289 112 G C -2.125 172.281 174.900 -0.822 0.000 1.341 112 G CA -0.873 43.902 45.100 -0.541 0.000 0.932 112 G HN 0.607 nan 8.290 nan 0.000 0.481 113 V N 0.181 119.744 119.914 -0.584 0.000 3.000 113 V HA 0.631 4.751 4.120 0.000 0.000 0.300 113 V C -1.746 174.247 176.094 -0.170 0.000 1.251 113 V CA -1.086 60.931 62.300 -0.470 0.000 0.972 113 V CB 2.215 33.724 31.823 -0.524 0.000 1.065 113 V HN 0.790 nan 8.190 nan 0.000 0.431 114 N N 3.716 122.358 118.700 -0.097 0.000 2.372 114 N HA 0.468 5.208 4.740 0.000 0.000 0.291 114 N C -0.001 175.453 175.510 -0.093 0.000 1.024 114 N CA 0.073 53.125 53.050 0.004 0.000 0.873 114 N CB 2.120 40.661 38.487 0.089 0.000 1.206 114 N HN 0.789 nan 8.380 nan 0.000 0.486 115 V N 1.013 120.897 119.914 -0.050 0.000 3.176 115 V HA 0.295 4.416 4.120 0.000 0.000 0.332 115 V C 1.096 177.152 176.094 -0.064 0.000 1.414 115 V CA 0.014 62.266 62.300 -0.081 0.000 1.133 115 V CB 0.152 31.930 31.823 -0.075 0.000 1.088 115 V HN 0.563 nan 8.190 nan 0.000 0.473 116 Q N 0.527 120.292 119.800 -0.059 0.000 2.398 116 Q HA 0.203 4.543 4.340 0.000 0.000 0.204 116 Q C -1.620 174.228 176.000 -0.253 0.000 0.932 116 Q CA -0.606 55.114 55.803 -0.139 0.000 0.916 116 Q CB -0.580 28.064 28.738 -0.157 0.000 1.024 116 Q HN 0.546 nan 8.270 nan 0.000 0.504 117 P HA -0.156 nan 4.420 nan 0.000 0.264 117 P C -0.376 176.808 177.300 -0.192 0.000 1.179 117 P CA 0.741 63.697 63.100 -0.240 0.000 0.763 117 P CB 0.262 31.895 31.700 -0.112 0.000 0.806 118 Y N 0.612 120.832 120.300 -0.133 0.000 2.373 118 Y HA 0.095 4.645 4.550 0.000 0.000 0.293 118 Y C 1.633 177.490 175.900 -0.072 0.000 1.129 118 Y CA 0.887 58.876 58.100 -0.185 0.000 1.226 118 Y CB -0.038 38.283 38.460 -0.232 0.000 1.000 118 Y HN 0.305 nan 8.280 nan 0.000 0.549 119 S N -2.681 113.090 115.700 0.118 0.000 2.694 119 S HA 0.481 4.951 4.470 0.000 0.000 0.273 119 S C 1.104 175.768 174.600 0.106 0.000 1.180 119 S CA -0.260 58.017 58.200 0.128 0.000 0.864 119 S CB 0.315 63.595 63.200 0.134 0.000 1.198 119 S HN 0.191 nan 8.310 nan 0.000 0.499 120 G N 1.480 110.361 108.800 0.134 0.000 2.453 120 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 120 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 120 G C 1.468 176.422 174.900 0.089 0.000 1.201 120 G CA 1.539 46.687 45.100 0.080 0.000 0.784 120 G HN 0.666 nan 8.290 nan 0.000 0.545 121 S N 2.065 117.846 115.700 0.135 0.000 2.359 121 S HA -0.119 4.351 4.470 0.000 0.000 0.222 121 S C 0.299 174.992 174.600 0.154 0.000 1.038 121 S CA 1.869 60.177 58.200 0.179 0.000 1.051 121 S CB -1.211 62.104 63.200 0.192 0.000 0.944 121 S HN 0.290 nan 8.310 nan 0.000 0.433 122 P HA -0.130 nan 4.420 nan 0.000 0.216 122 P C 1.527 178.866 177.300 0.065 0.000 1.154 122 P CA 1.673 64.828 63.100 0.091 0.000 0.865 122 P CB -0.168 31.563 31.700 0.051 0.000 0.789 123 A N -0.398 122.433 122.820 0.019 0.000 1.865 123 A HA -0.259 4.061 4.320 0.000 0.000 0.217 123 A C 2.181 179.712 177.584 -0.087 0.000 1.191 123 A CA 2.111 54.130 52.037 -0.030 0.000 0.623 123 A CB -1.571 17.413 19.000 -0.026 0.000 0.826 123 A HN 0.129 nan 8.150 nan 0.000 0.444 124 N N -0.918 117.727 118.700 -0.093 0.000 2.061 124 N HA -0.171 4.569 4.740 0.000 0.000 0.193 124 N C 1.449 176.533 175.510 -0.711 0.000 1.030 124 N CA 1.633 54.476 53.050 -0.345 0.000 0.856 124 N CB -0.700 37.722 38.487 -0.109 0.000 1.023 124 N HN 0.506 nan 8.380 nan 0.000 0.424 125 F N 1.554 121.299 119.950 -0.342 0.000 2.161 125 F HA -0.139 4.389 4.527 0.000 0.000 0.300 125 F C 2.204 177.935 175.800 -0.115 0.000 1.089 125 F CA 1.243 59.172 58.000 -0.119 0.000 1.282 125 F CB -0.250 38.821 39.000 0.119 0.000 1.010 125 F HN 0.050 nan 8.300 nan 0.000 0.485 126 A N -0.625 122.188 122.820 -0.012 0.000 1.930 126 A HA -0.114 4.206 4.320 0.000 0.000 0.217 126 A C 2.297 179.783 177.584 -0.164 0.000 1.175 126 A CA 1.782 53.792 52.037 -0.045 0.000 0.627 126 A CB -1.265 17.722 19.000 -0.023 0.000 0.815 126 A HN 0.225 nan 8.150 nan 0.000 0.443 127 V N -0.888 118.865 119.914 -0.268 0.000 2.343 127 V HA -0.270 3.850 4.120 0.000 0.000 0.247 127 V C 2.439 178.397 176.094 -0.228 0.000 1.051 127 V CA 1.920 64.068 62.300 -0.253 0.000 1.036 127 V CB -1.123 30.542 31.823 -0.263 0.000 0.654 127 V HN 0.650 nan 8.190 nan 0.000 0.451 128 Y N 0.951 121.067 120.300 -0.308 0.000 2.165 128 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 128 Y C 2.833 178.478 175.900 -0.425 0.000 1.155 128 Y CA 1.428 59.180 58.100 -0.579 0.000 1.164 128 Y CB -1.879 35.918 38.460 -1.105 0.000 0.978 128 Y HN 0.216 nan 8.280 nan 0.000 0.513 129 T N -0.152 114.330 114.554 -0.119 0.000 2.881 129 T HA -0.107 4.244 4.350 0.000 0.000 0.270 129 T C 2.088 176.788 174.700 0.001 0.000 1.068 129 T CA 1.237 63.351 62.100 0.023 0.000 1.131 129 T CB -0.394 68.451 68.868 -0.039 0.000 0.871 129 T HN 0.444 nan 8.240 nan 0.000 0.479 130 A N 0.521 123.306 122.820 -0.059 0.000 1.924 130 A HA 0.325 4.645 4.320 0.000 0.000 0.211 130 A C 2.095 179.642 177.584 -0.063 0.000 1.198 130 A CA 0.499 52.495 52.037 -0.068 0.000 0.657 130 A CB -0.207 18.726 19.000 -0.112 0.000 0.852 130 A HN 0.445 nan 8.150 nan 0.000 0.454 131 L N -1.122 120.050 121.223 -0.085 0.000 2.357 131 L HA 0.068 4.408 4.340 0.000 0.000 0.211 131 L C 2.127 179.025 176.870 0.047 0.000 1.075 131 L CA 0.323 55.125 54.840 -0.063 0.000 0.830 131 L CB -0.102 41.813 42.059 -0.239 0.000 0.996 131 L HN 0.176 nan 8.230 nan 0.000 0.467 132 V N -1.034 118.888 119.914 0.013 0.000 2.374 132 V HA 0.046 4.166 4.120 0.000 0.000 0.241 132 V C 0.262 176.443 176.094 0.145 0.000 1.034 132 V CA 0.350 62.674 62.300 0.041 0.000 1.037 132 V CB -0.211 31.519 31.823 -0.155 0.000 0.682 132 V HN 0.467 nan 8.190 nan 0.000 0.463 133 E N -1.137 119.201 120.200 0.230 0.000 8.389 133 E HA -0.133 4.217 4.350 0.000 0.000 0.468 133 E C -2.660 174.124 176.600 0.306 0.000 0.993 133 E CA -0.323 56.216 56.400 0.232 0.000 1.743 133 E CB -1.071 28.702 29.700 0.123 0.000 0.996 133 E HN 0.282 nan 8.360 nan 0.000 0.262 134 P HA -0.150 nan 4.420 nan 0.000 0.259 134 P C -0.215 177.069 177.300 -0.026 0.000 1.163 134 P CA 1.005 63.999 63.100 -0.177 0.000 0.760 134 P CB 0.139 31.736 31.700 -0.170 0.000 0.762 135 H N -0.909 118.190 119.070 0.050 0.000 3.211 135 H HA -0.154 4.402 4.556 0.000 0.000 0.240 135 H C 1.030 176.449 175.328 0.151 0.000 1.148 135 H CA 1.186 57.292 56.048 0.096 0.000 1.160 135 H CB -1.947 27.843 29.762 0.045 0.000 1.232 135 H HN 0.623 nan 8.280 nan 0.000 0.321 136 G N 0.716 109.708 108.800 0.320 0.000 2.594 136 G HA2 0.353 4.313 3.960 0.000 0.000 0.243 136 G HA3 0.353 4.313 3.960 0.000 0.000 0.243 136 G C 0.329 175.338 174.900 0.182 0.000 1.229 136 G CA -0.604 44.626 45.100 0.216 0.000 0.843 136 G HN 0.188 nan 8.290 nan 0.000 0.578 137 R N -0.022 120.521 120.500 0.071 0.000 2.297 137 R HA 0.464 4.804 4.340 0.000 0.000 0.308 137 R C -0.386 176.006 176.300 0.152 0.000 1.029 137 R CA -0.231 55.919 56.100 0.083 0.000 0.929 137 R CB 1.262 31.398 30.300 -0.272 0.000 1.046 137 R HN 0.355 nan 8.270 nan 0.000 0.461 138 I N 3.132 123.839 120.570 0.230 0.000 2.608 138 I HA 0.393 4.563 4.170 0.000 0.000 0.295 138 I C -0.281 175.942 176.117 0.178 0.000 1.049 138 I CA -0.751 60.608 61.300 0.099 0.000 1.063 138 I CB 2.201 40.099 38.000 -0.170 0.000 1.248 138 I HN 0.372 nan 8.210 nan 0.000 0.424 139 M N 4.195 123.882 119.600 0.145 0.000 2.190 139 M HA 0.560 5.040 4.480 0.000 0.000 0.312 139 M C -0.257 176.111 176.300 0.114 0.000 0.990 139 M CA -0.364 55.014 55.300 0.130 0.000 0.927 139 M CB 2.103 34.835 32.600 0.220 0.000 1.571 139 M HN 0.762 nan 8.290 nan 0.000 0.427 140 G N 1.993 110.757 108.800 -0.060 0.000 2.733 140 G HA2 0.648 4.608 3.960 0.000 0.000 0.288 140 G HA3 0.648 4.608 3.960 0.000 0.000 0.288 140 G C -1.895 172.533 174.900 -0.787 0.000 1.373 140 G CA -0.763 44.196 45.100 -0.234 0.000 0.895 140 G HN 0.569 nan 8.290 nan 0.000 0.479 141 L N 0.781 121.509 121.223 -0.825 0.000 2.455 141 L HA 0.320 4.660 4.340 0.000 0.000 0.272 141 L C 0.257 176.885 176.870 -0.403 0.000 1.174 141 L CA -0.483 53.830 54.840 -0.878 0.000 0.869 141 L CB 0.620 42.412 42.059 -0.444 0.000 1.130 141 L HN 0.504 nan 8.230 nan 0.000 0.474 142 D N 2.855 123.040 120.400 -0.358 0.000 2.488 142 D HA -0.027 4.613 4.640 0.000 0.000 0.238 142 D C 1.127 177.349 176.300 -0.130 0.000 1.138 142 D CA 0.062 53.956 54.000 -0.177 0.000 0.873 142 D CB 0.828 41.548 40.800 -0.133 0.000 1.183 142 D HN 0.545 nan 8.370 nan 0.000 0.458 143 L N 5.992 127.158 121.223 -0.096 0.000 1.990 143 L HA -0.105 4.236 4.340 0.000 0.000 0.213 143 L C -0.607 176.188 176.870 -0.126 0.000 1.072 143 L CA 1.746 56.498 54.840 -0.146 0.000 0.755 143 L CB -1.392 40.511 42.059 -0.260 0.000 0.889 143 L HN 0.642 nan 8.230 nan 0.000 0.432 144 P HA -0.132 nan 4.420 nan 0.000 0.225 144 P C 0.098 177.361 177.300 -0.061 0.000 1.148 144 P CA 1.309 64.366 63.100 -0.072 0.000 0.779 144 P CB -0.040 31.633 31.700 -0.044 0.000 0.780 145 D N -0.936 119.421 120.400 -0.073 0.000 2.358 145 D HA 0.297 4.937 4.640 0.000 0.000 0.224 145 D C 1.282 177.540 176.300 -0.070 0.000 1.123 145 D CA 0.481 54.441 54.000 -0.065 0.000 0.833 145 D CB -0.405 40.343 40.800 -0.087 0.000 0.946 145 D HN 0.124 nan 8.370 nan 0.000 0.505 146 G N -0.310 108.449 108.800 -0.070 0.000 2.131 146 G HA2 -0.107 3.853 3.960 0.000 0.000 0.201 146 G HA3 -0.107 3.853 3.960 0.000 0.000 0.201 146 G C 0.638 175.499 174.900 -0.064 0.000 1.000 146 G CA -0.322 44.746 45.100 -0.054 0.000 0.680 146 G HN 0.551 nan 8.290 nan 0.000 0.514 147 G N -1.210 107.541 108.800 -0.081 0.000 2.531 147 G HA2 0.624 4.584 3.960 0.000 0.000 0.313 147 G HA3 0.624 4.584 3.960 0.000 0.000 0.313 147 G C -0.522 174.343 174.900 -0.060 0.000 1.238 147 G CA -0.313 44.771 45.100 -0.027 0.000 0.994 147 G HN 0.656 nan 8.290 nan 0.000 0.493 148 H N -0.938 117.961 119.070 -0.285 0.000 2.573 148 H HA 0.437 4.993 4.556 0.000 0.000 0.351 148 H C 1.441 176.565 175.328 -0.340 0.000 1.163 148 H CA -0.816 54.964 56.048 -0.446 0.000 1.205 148 H CB 1.490 30.807 29.762 -0.742 0.000 1.605 148 H HN 0.196 nan 8.280 nan 0.000 0.525 149 L N 1.231 121.900 121.223 -0.922 0.000 2.013 149 L HA -0.212 4.128 4.340 0.000 0.000 0.212 149 L C 2.195 179.003 176.870 -0.103 0.000 1.073 149 L CA 2.051 56.627 54.840 -0.439 0.000 0.753 149 L CB -0.692 41.111 42.059 -0.427 0.000 0.890 149 L HN 0.841 nan 8.230 nan 0.000 0.432 150 T N -4.658 109.891 114.554 -0.008 0.000 3.077 150 T HA -0.195 4.155 4.350 0.000 0.000 0.269 150 T C 1.234 176.241 174.700 0.512 0.000 1.146 150 T CA 1.078 63.402 62.100 0.374 0.000 1.091 150 T CB -0.688 68.492 68.868 0.520 0.000 0.892 150 T HN 0.534 nan 8.240 nan 0.000 0.533 151 H N 0.881 120.101 119.070 0.251 0.000 2.539 151 H HA 0.471 5.027 4.556 0.000 0.000 0.269 151 H C 1.139 176.494 175.328 0.046 0.000 0.980 151 H CA -0.390 55.747 56.048 0.149 0.000 1.152 151 H CB 0.302 30.123 29.762 0.098 0.000 1.407 151 H HN 0.616 nan 8.280 nan 0.000 0.564 152 G N 1.116 110.034 108.800 0.198 0.000 3.014 152 G HA2 0.018 3.978 3.960 0.000 0.000 0.683 152 G HA3 0.018 3.978 3.960 0.000 0.000 0.683 152 G C -1.671 173.351 174.900 0.204 0.000 1.271 152 G CA -0.923 44.266 45.100 0.149 0.000 0.843 152 G HN 0.162 nan 8.290 nan 0.000 0.612 153 F N 4.534 124.482 119.950 -0.002 0.000 2.839 153 F HA 0.777 5.304 4.527 0.000 0.000 0.344 153 F C -0.437 175.351 175.800 -0.021 0.000 1.242 153 F CA -0.892 57.090 58.000 -0.030 0.000 1.091 153 F CB 1.312 40.282 39.000 -0.050 0.000 1.374 153 F HN 0.978 nan 8.300 nan 0.000 0.553 154 M N 3.870 123.171 119.600 -0.499 0.000 2.683 154 M HA 0.823 5.303 4.480 0.000 0.000 0.274 154 M C -1.327 174.717 176.300 -0.427 0.000 1.272 154 M CA -0.574 54.413 55.300 -0.522 0.000 0.833 154 M CB 2.342 34.806 32.600 -0.226 0.000 1.708 154 M HN 0.500 nan 8.290 nan 0.000 0.463 155 T N -3.397 110.964 114.554 -0.322 0.000 2.762 155 T HA 0.430 4.780 4.350 0.000 0.000 0.272 155 T C 0.420 175.049 174.700 -0.119 0.000 0.982 155 T CA 0.013 62.001 62.100 -0.187 0.000 1.013 155 T CB 0.956 69.726 68.868 -0.164 0.000 1.309 155 T HN 0.786 nan 8.240 nan 0.000 0.572 156 D N -0.156 120.198 120.400 -0.077 0.000 2.269 156 D HA -0.049 4.591 4.640 0.000 0.000 0.208 156 D C 1.222 177.490 176.300 -0.054 0.000 0.963 156 D CA 0.735 54.702 54.000 -0.055 0.000 0.864 156 D CB 0.040 40.818 40.800 -0.037 0.000 0.936 156 D HN 0.598 nan 8.370 nan 0.000 0.505 157 K N -0.414 119.948 120.400 -0.064 0.000 2.355 157 K HA 0.179 4.500 4.320 0.000 0.000 0.198 157 K C 0.544 177.101 176.600 -0.071 0.000 1.039 157 K CA -0.087 56.166 56.287 -0.056 0.000 1.075 157 K CB 1.227 33.700 32.500 -0.045 0.000 0.870 157 K HN -0.044 nan 8.250 nan 0.000 0.540 158 K N 1.180 121.518 120.400 -0.103 0.000 2.557 158 K HA 0.215 4.535 4.320 0.000 0.000 0.261 158 K C -1.708 174.787 176.600 -0.174 0.000 0.932 158 K CA -0.614 55.602 56.287 -0.119 0.000 0.829 158 K CB 1.667 34.102 32.500 -0.109 0.000 1.358 158 K HN -0.218 nan 8.250 nan 0.000 0.430 159 K N 4.138 124.446 120.400 -0.153 0.000 2.268 159 K HA 0.225 4.545 4.320 0.000 0.000 0.276 159 K C 0.464 176.960 176.600 -0.174 0.000 1.080 159 K CA -0.365 55.819 56.287 -0.172 0.000 0.910 159 K CB 0.903 33.328 32.500 -0.124 0.000 1.163 159 K HN 0.386 nan 8.250 nan 0.000 0.465 160 I N 0.980 121.401 120.570 -0.247 0.000 2.270 160 I HA -0.141 4.029 4.170 0.000 0.000 0.239 160 I C 1.312 177.438 176.117 0.015 0.000 1.080 160 I CA 0.892 62.114 61.300 -0.130 0.000 1.383 160 I CB -0.206 37.686 38.000 -0.180 0.000 1.097 160 I HN 0.513 nan 8.210 nan 0.000 0.420 161 S N 0.820 116.575 115.700 0.093 0.000 2.579 161 S HA 0.310 4.780 4.470 0.000 0.000 0.275 161 S C 1.433 176.120 174.600 0.145 0.000 1.345 161 S CA -0.058 58.243 58.200 0.168 0.000 1.031 161 S CB 1.119 64.461 63.200 0.236 0.000 0.892 161 S HN 0.315 nan 8.310 nan 0.000 0.529 162 A N 3.425 126.379 122.820 0.223 0.000 1.972 162 A HA 0.008 4.328 4.320 0.000 0.000 0.219 162 A C 2.226 180.127 177.584 0.529 0.000 1.169 162 A CA 2.056 54.290 52.037 0.328 0.000 0.635 162 A CB -1.677 17.561 19.000 0.396 0.000 0.810 162 A HN 0.925 nan 8.150 nan 0.000 0.446 163 T N 0.042 114.926 114.554 0.550 0.000 2.759 163 T HA -0.109 4.242 4.350 0.000 0.000 0.269 163 T C 2.114 177.041 174.700 0.378 0.000 1.042 163 T CA 1.801 64.233 62.100 0.554 0.000 1.140 163 T CB -0.232 68.826 68.868 0.315 0.000 0.864 163 T HN 0.476 nan 8.240 nan 0.000 0.455 164 S N 0.460 116.284 115.700 0.207 0.000 2.446 164 S HA 0.207 4.677 4.470 0.000 0.000 0.225 164 S C 1.962 176.565 174.600 0.006 0.000 1.016 164 S CA 0.288 58.546 58.200 0.096 0.000 0.943 164 S CB -0.171 63.041 63.200 0.019 0.000 0.786 164 S HN 0.421 nan 8.310 nan 0.000 0.508 165 I N 0.029 120.540 120.570 -0.097 0.000 2.353 165 I HA -0.070 4.100 4.170 0.000 0.000 0.248 165 I C 1.222 177.027 176.117 -0.521 0.000 1.119 165 I CA 1.251 62.331 61.300 -0.366 0.000 1.417 165 I CB -0.091 37.535 38.000 -0.622 0.000 1.078 165 I HN 0.235 nan 8.210 nan 0.000 0.421 166 F N -0.573 119.307 119.950 -0.116 0.000 2.746 166 F HA 0.255 4.782 4.527 0.000 0.000 0.297 166 F C 0.395 175.660 175.800 -0.891 0.000 1.113 166 F CA -0.058 57.628 58.000 -0.523 0.000 1.367 166 F CB -0.002 38.646 39.000 -0.586 0.000 1.111 166 F HN -0.196 nan 8.300 nan 0.000 0.590 167 F N -0.830 119.166 119.950 0.078 0.000 2.664 167 F HA 0.491 5.018 4.527 0.000 0.000 0.329 167 F C 0.000 175.853 175.800 0.088 0.000 1.090 167 F CA -1.410 56.614 58.000 0.040 0.000 0.978 167 F CB 0.747 39.736 39.000 -0.018 0.000 1.378 167 F HN -0.454 nan 8.300 nan 0.000 0.495 168 E N 1.454 121.853 120.200 0.331 0.000 2.035 168 E HA 0.295 4.645 4.350 0.000 0.000 0.271 168 E C -0.849 175.960 176.600 0.347 0.000 0.953 168 E CA -0.314 56.262 56.400 0.293 0.000 0.777 168 E CB 1.316 31.175 29.700 0.264 0.000 1.104 168 E HN 0.572 nan 8.360 nan 0.000 0.408 169 S N 2.641 118.486 115.700 0.241 0.000 2.549 169 S HA 0.762 5.232 4.470 0.000 0.000 0.297 169 S C 0.063 174.660 174.600 -0.004 0.000 1.115 169 S CA -0.869 57.419 58.200 0.147 0.000 1.059 169 S CB 1.872 65.113 63.200 0.069 0.000 1.046 169 S HN 0.483 nan 8.310 nan 0.000 0.506 170 M N 2.371 121.839 119.600 -0.219 0.000 2.322 170 M HA 0.609 5.089 4.480 0.000 0.000 0.286 170 M C -1.018 175.106 176.300 -0.293 0.000 1.111 170 M CA -0.534 54.501 55.300 -0.441 0.000 0.941 170 M CB 1.978 33.884 32.600 -1.157 0.000 1.671 170 M HN 1.020 nan 8.290 nan 0.000 0.470 171 A N 3.260 125.954 122.820 -0.210 0.000 2.286 171 A HA 0.738 5.058 4.320 0.000 0.000 0.286 171 A C -1.494 176.010 177.584 -0.134 0.000 1.097 171 A CA -0.318 51.598 52.037 -0.202 0.000 0.821 171 A CB 0.421 19.316 19.000 -0.175 0.000 1.076 171 A HN 0.832 nan 8.150 nan 0.000 0.490 172 Y N -0.986 119.244 120.300 -0.116 0.000 2.485 172 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 172 Y C -0.228 175.599 175.900 -0.123 0.000 0.998 172 Y CA -1.251 56.775 58.100 -0.123 0.000 1.059 172 Y CB 1.133 39.515 38.460 -0.130 0.000 1.234 172 Y HN 0.638 nan 8.280 nan 0.000 0.461 173 K N 1.586 122.038 120.400 0.085 0.000 2.354 173 K HA 0.752 5.072 4.320 0.000 0.000 0.238 173 K C -0.840 175.769 176.600 0.015 0.000 1.068 173 K CA -1.210 55.079 56.287 0.003 0.000 0.925 173 K CB 2.122 34.613 32.500 -0.015 0.000 1.286 173 K HN 0.666 nan 8.250 nan 0.000 0.500 174 V N -1.264 118.642 119.914 -0.013 0.000 2.850 174 V HA 0.391 4.511 4.120 0.000 0.000 0.315 174 V C -0.277 175.837 176.094 0.034 0.000 1.064 174 V CA -1.021 61.283 62.300 0.006 0.000 0.979 174 V CB 1.637 33.478 31.823 0.030 0.000 1.039 174 V HN 0.685 nan 8.190 nan 0.000 0.452 175 N N 4.101 122.842 118.700 0.067 0.000 2.470 175 N HA 0.280 5.020 4.740 0.000 0.000 0.268 175 N C -1.541 174.010 175.510 0.068 0.000 1.136 175 N CA -1.709 51.379 53.050 0.064 0.000 0.961 175 N CB 1.629 40.165 38.487 0.083 0.000 1.067 175 N HN 0.644 nan 8.380 nan 0.000 0.468 176 P HA 0.005 nan 4.420 nan 0.000 0.242 176 P C -0.204 177.121 177.300 0.041 0.000 1.197 176 P CA 0.779 63.901 63.100 0.036 0.000 0.765 176 P CB 0.576 32.288 31.700 0.020 0.000 0.936 177 D N -0.764 119.667 120.400 0.051 0.000 2.392 177 D HA -0.008 4.632 4.640 0.000 0.000 0.206 177 D C 1.735 178.079 176.300 0.074 0.000 1.046 177 D CA 1.267 55.297 54.000 0.049 0.000 0.865 177 D CB 0.211 41.033 40.800 0.037 0.000 0.969 177 D HN 0.321 nan 8.370 nan 0.000 0.509 178 T N -3.774 110.850 114.554 0.117 0.000 2.959 178 T HA 0.344 4.694 4.350 0.000 0.000 0.254 178 T C 1.719 176.587 174.700 0.280 0.000 1.003 178 T CA 0.854 63.076 62.100 0.203 0.000 0.950 178 T CB 1.064 70.062 68.868 0.217 0.000 1.090 178 T HN 0.112 nan 8.240 nan 0.000 0.503 179 G N 0.662 109.564 108.800 0.170 0.000 2.179 179 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 179 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 179 G C -0.140 174.816 174.900 0.094 0.000 0.977 179 G CA 0.354 45.498 45.100 0.073 0.000 0.641 179 G HN 0.628 nan 8.290 nan 0.000 0.533 180 Y N 0.022 120.410 120.300 0.145 0.000 2.403 180 Y HA 0.659 5.209 4.550 0.000 0.000 0.323 180 Y C 1.426 177.413 175.900 0.145 0.000 1.226 180 Y CA -1.183 57.063 58.100 0.244 0.000 1.235 180 Y CB 0.701 39.272 38.460 0.186 0.000 1.248 180 Y HN 0.110 nan 8.280 nan 0.000 0.489 181 I N 2.194 122.902 120.570 0.231 0.000 2.598 181 I HA -0.076 4.094 4.170 0.000 0.000 0.284 181 I C 0.259 176.235 176.117 -0.235 0.000 1.140 181 I CA 0.270 61.459 61.300 -0.185 0.000 1.420 181 I CB 0.268 37.918 38.000 -0.584 0.000 1.387 181 I HN 0.542 nan 8.210 nan 0.000 0.553 182 D N 7.026 127.327 120.400 -0.164 0.000 2.508 182 D HA 0.004 4.644 4.640 0.000 0.000 0.224 182 D C 0.742 176.943 176.300 -0.163 0.000 1.171 182 D CA 0.044 53.996 54.000 -0.079 0.000 1.006 182 D CB 0.238 41.024 40.800 -0.023 0.000 1.073 182 D HN 0.342 nan 8.370 nan 0.000 0.513 183 Y N 1.150 121.418 120.300 -0.053 0.000 2.274 183 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 183 Y C 2.111 177.958 175.900 -0.087 0.000 1.145 183 Y CA 0.770 58.806 58.100 -0.108 0.000 1.203 183 Y CB 0.075 38.478 38.460 -0.096 0.000 0.984 183 Y HN 0.326 nan 8.280 nan 0.000 0.533 184 D N -0.057 120.399 120.400 0.093 0.000 2.084 184 D HA -0.176 4.465 4.640 0.000 0.000 0.194 184 D C 2.202 178.507 176.300 0.007 0.000 0.990 184 D CA 1.285 55.309 54.000 0.040 0.000 0.826 184 D CB -0.241 40.578 40.800 0.032 0.000 0.971 184 D HN 0.144 nan 8.370 nan 0.000 0.453 185 R N 0.990 121.487 120.500 -0.005 0.000 2.152 185 R HA -0.099 4.241 4.340 0.000 0.000 0.232 185 R C 2.115 178.398 176.300 -0.028 0.000 1.117 185 R CA 0.599 56.691 56.100 -0.013 0.000 0.981 185 R CB -0.800 29.494 30.300 -0.010 0.000 0.870 185 R HN 0.185 nan 8.270 nan 0.000 0.451 186 L N 0.664 121.847 121.223 -0.065 0.000 2.072 186 L HA 0.002 4.342 4.340 0.000 0.000 0.205 186 L C 1.994 178.827 176.870 -0.061 0.000 1.079 186 L CA 2.081 56.856 54.840 -0.107 0.000 0.752 186 L CB -0.764 41.109 42.059 -0.310 0.000 0.906 186 L HN 0.377 nan 8.230 nan 0.000 0.436 187 E N -0.574 119.604 120.200 -0.036 0.000 2.153 187 E HA -0.238 4.112 4.350 0.000 0.000 0.194 187 E C 1.892 178.488 176.600 -0.008 0.000 0.988 187 E CA 1.420 57.812 56.400 -0.013 0.000 0.811 187 E CB 0.019 29.719 29.700 0.001 0.000 0.746 187 E HN 0.701 nan 8.360 nan 0.000 0.466 188 E N -0.020 120.174 120.200 -0.009 0.000 2.033 188 E HA -0.116 4.234 4.350 0.000 0.000 0.189 188 E C 1.971 178.565 176.600 -0.010 0.000 0.979 188 E CA 0.862 57.258 56.400 -0.008 0.000 0.802 188 E CB -0.017 29.679 29.700 -0.006 0.000 0.763 188 E HN 0.195 nan 8.360 nan 0.000 0.449 189 N N 1.036 119.731 118.700 -0.007 0.000 2.223 189 N HA -0.114 4.627 4.740 0.000 0.000 0.185 189 N C 1.613 177.140 175.510 0.027 0.000 1.016 189 N CA 1.151 54.203 53.050 0.002 0.000 0.863 189 N CB -0.337 38.144 38.487 -0.009 0.000 0.983 189 N HN 0.134 nan 8.380 nan 0.000 0.429 190 A N 1.108 123.943 122.820 0.026 0.000 1.978 190 A HA -0.111 4.209 4.320 0.000 0.000 0.220 190 A C 2.191 179.762 177.584 -0.022 0.000 1.170 190 A CA 1.172 53.242 52.037 0.054 0.000 0.636 190 A CB -0.340 18.685 19.000 0.042 0.000 0.810 190 A HN 0.244 nan 8.150 nan 0.000 0.448 191 R N -0.889 119.576 120.500 -0.059 0.000 2.148 191 R HA 0.127 4.467 4.340 0.000 0.000 0.223 191 R C 1.744 177.848 176.300 -0.327 0.000 1.088 191 R CA 1.002 57.025 56.100 -0.128 0.000 0.985 191 R CB -0.258 30.012 30.300 -0.049 0.000 0.880 191 R HN 0.493 nan 8.270 nan 0.000 0.451 192 L N -1.312 119.786 121.223 -0.209 0.000 2.249 192 L HA 0.014 4.354 4.340 0.000 0.000 0.207 192 L C 1.807 178.545 176.870 -0.220 0.000 1.090 192 L CA 0.484 55.205 54.840 -0.198 0.000 0.802 192 L CB -0.100 41.939 42.059 -0.032 0.000 0.947 192 L HN 0.094 nan 8.230 nan 0.000 0.453 193 F N 0.387 120.178 119.950 -0.264 0.000 2.416 193 F HA 0.031 4.558 4.527 0.000 0.000 0.296 193 F C 0.585 176.354 175.800 -0.051 0.000 1.099 193 F CA 0.140 58.071 58.000 -0.116 0.000 1.427 193 F CB -0.150 38.829 39.000 -0.035 0.000 1.079 193 F HN 0.163 nan 8.300 nan 0.000 0.536 194 H N -0.268 118.806 119.070 0.006 0.000 2.794 194 H HA -0.113 4.443 4.556 0.000 0.000 0.334 194 H C -2.420 172.832 175.328 -0.126 0.000 1.154 194 H CA -0.017 55.987 56.048 -0.074 0.000 1.129 194 H CB -1.666 28.021 29.762 -0.125 0.000 1.600 194 H HN 0.171 nan 8.280 nan 0.000 0.410 195 P HA 0.056 nan 4.420 nan 0.000 0.274 195 P C 0.326 177.679 177.300 0.088 0.000 1.231 195 P CA -0.349 62.835 63.100 0.141 0.000 0.790 195 P CB 1.377 33.241 31.700 0.273 0.000 0.951 196 K N 0.885 121.331 120.400 0.076 0.000 2.361 196 K HA 0.214 4.534 4.320 0.000 0.000 0.194 196 K C 0.436 177.116 176.600 0.134 0.000 1.032 196 K CA 0.169 56.500 56.287 0.073 0.000 1.048 196 K CB 0.263 32.803 32.500 0.067 0.000 0.842 196 K HN 0.415 nan 8.250 nan 0.000 0.526 197 L N 0.564 121.870 121.223 0.139 0.000 2.565 197 L HA 0.432 4.772 4.340 0.000 0.000 0.261 197 L C -1.797 175.166 176.870 0.155 0.000 0.932 197 L CA -0.513 54.431 54.840 0.174 0.000 0.878 197 L CB 1.690 43.837 42.059 0.146 0.000 1.333 197 L HN -0.142 nan 8.230 nan 0.000 0.409 198 I N 5.365 126.042 120.570 0.178 0.000 2.404 198 I HA 0.445 4.616 4.170 0.000 0.000 0.293 198 I C -0.495 175.720 176.117 0.163 0.000 0.992 198 I CA -0.595 60.808 61.300 0.173 0.000 1.149 198 I CB 1.911 40.005 38.000 0.157 0.000 1.315 198 I HN 0.472 nan 8.210 nan 0.000 0.446 199 I N 5.386 126.038 120.570 0.136 0.000 2.336 199 I HA 0.455 4.625 4.170 0.000 0.000 0.292 199 I C 0.230 176.394 176.117 0.078 0.000 0.991 199 I CA -0.424 60.901 61.300 0.042 0.000 1.227 199 I CB 1.659 39.566 38.000 -0.154 0.000 1.366 199 I HN 0.599 nan 8.210 nan 0.000 0.466 200 A N 5.370 128.246 122.820 0.094 0.000 2.508 200 A HA 0.823 5.143 4.320 0.000 0.000 0.336 200 A C -0.020 177.658 177.584 0.157 0.000 1.360 200 A CA -0.382 51.762 52.037 0.178 0.000 0.841 200 A CB 0.464 19.650 19.000 0.309 0.000 1.136 200 A HN 0.906 nan 8.150 nan 0.000 0.489 201 G N 0.599 109.454 108.800 0.091 0.000 2.616 201 G HA2 0.674 4.634 3.960 0.000 0.000 0.294 201 G HA3 0.674 4.634 3.960 0.000 0.000 0.294 201 G C -0.781 174.253 174.900 0.223 0.000 1.489 201 G CA 0.200 45.399 45.100 0.165 0.000 0.836 201 G HN 1.301 nan 8.290 nan 0.000 0.527 202 T N -2.110 112.566 114.554 0.203 0.000 2.883 202 T HA 0.732 5.082 4.350 0.000 0.000 0.296 202 T C 0.444 175.163 174.700 0.031 0.000 1.117 202 T CA -0.094 62.083 62.100 0.128 0.000 1.006 202 T CB 1.879 70.796 68.868 0.082 0.000 1.191 202 T HN 0.460 nan 8.240 nan 0.000 0.508 203 S N -0.674 114.989 115.700 -0.062 0.000 2.514 203 S HA 0.240 4.710 4.470 0.000 0.000 0.223 203 S C 0.594 174.980 174.600 -0.357 0.000 1.046 203 S CA -0.148 57.895 58.200 -0.261 0.000 0.914 203 S CB 0.237 63.412 63.200 -0.043 0.000 0.807 203 S HN 0.889 nan 8.310 nan 0.000 0.497 204 C N 2.000 121.210 119.300 -0.150 0.000 3.421 204 C HA 0.568 5.028 4.460 0.000 0.000 0.194 204 C C -1.554 173.446 174.990 0.018 0.000 1.418 204 C CA -0.512 58.441 59.018 -0.108 0.000 1.226 204 C CB -1.163 26.526 27.740 -0.084 0.000 1.875 204 C HN 0.485 nan 8.230 nan 0.000 0.561 205 Y N 1.966 122.177 120.300 -0.147 0.000 2.354 205 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 205 Y C 0.853 176.679 175.900 -0.123 0.000 1.011 205 Y CA -0.205 57.821 58.100 -0.124 0.000 1.099 205 Y CB 2.002 40.413 38.460 -0.082 0.000 1.179 205 Y HN 0.414 nan 8.280 nan 0.000 0.442 206 S N 4.127 119.568 115.700 -0.433 0.000 2.593 206 S HA 0.337 4.807 4.470 0.000 0.000 0.217 206 S C 0.376 174.725 174.600 -0.417 0.000 0.966 206 S CA -0.186 57.797 58.200 -0.362 0.000 0.914 206 S CB -0.006 63.011 63.200 -0.305 0.000 0.776 206 S HN 0.443 nan 8.310 nan 0.000 0.523 207 R N 1.774 121.833 120.500 -0.735 0.000 2.856 207 R HA 0.496 4.836 4.340 0.000 0.000 0.258 207 R C -0.562 175.666 176.300 -0.121 0.000 1.066 207 R CA -0.840 54.983 56.100 -0.461 0.000 1.045 207 R CB 0.113 30.031 30.300 -0.637 0.000 1.178 207 R HN 0.221 nan 8.270 nan 0.000 0.499 208 N N 0.930 119.638 118.700 0.013 0.000 2.525 208 N HA 0.193 4.934 4.740 0.000 0.000 0.271 208 N C -0.146 175.422 175.510 0.097 0.000 1.194 208 N CA -0.150 52.941 53.050 0.067 0.000 0.964 208 N CB 0.734 39.251 38.487 0.049 0.000 1.126 208 N HN 0.262 nan 8.380 nan 0.000 0.452 209 L N 0.798 121.979 121.223 -0.070 0.000 2.350 209 L HA 0.126 4.466 4.340 0.000 0.000 0.275 209 L C 0.903 177.514 176.870 -0.433 0.000 1.099 209 L CA -0.456 54.263 54.840 -0.202 0.000 0.808 209 L CB 0.589 42.369 42.059 -0.465 0.000 1.149 209 L HN 0.373 nan 8.230 nan 0.000 0.442 210 D N 1.991 122.273 120.400 -0.196 0.000 2.551 210 D HA -0.005 4.635 4.640 0.000 0.000 0.223 210 D C 0.768 176.894 176.300 -0.290 0.000 1.144 210 D CA -0.001 53.798 54.000 -0.334 0.000 1.025 210 D CB 0.259 40.668 40.800 -0.651 0.000 1.085 210 D HN 0.308 nan 8.370 nan 0.000 0.506 211 Y N 1.137 121.405 120.300 -0.054 0.000 2.151 211 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 211 Y C 2.540 178.254 175.900 -0.311 0.000 1.166 211 Y CA 1.387 59.446 58.100 -0.067 0.000 1.163 211 Y CB -0.737 37.770 38.460 0.080 0.000 0.974 211 Y HN 0.402 nan 8.280 nan 0.000 0.511 212 G N -0.591 107.890 108.800 -0.532 0.000 2.418 212 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 212 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 212 G C 1.804 176.512 174.900 -0.321 0.000 1.158 212 G CA 1.073 45.698 45.100 -0.792 0.000 0.771 212 G HN 0.318 nan 8.290 nan 0.000 0.545 213 R N -0.088 120.248 120.500 -0.274 0.000 2.066 213 R HA 0.163 4.503 4.340 0.000 0.000 0.232 213 R C 2.579 178.822 176.300 -0.095 0.000 1.131 213 R CA 0.811 56.785 56.100 -0.211 0.000 0.955 213 R CB -0.459 29.617 30.300 -0.373 0.000 0.851 213 R HN 0.359 nan 8.270 nan 0.000 0.432 214 L N 0.363 121.559 121.223 -0.044 0.000 2.079 214 L HA -0.174 4.166 4.340 0.000 0.000 0.210 214 L C 2.624 179.526 176.870 0.054 0.000 1.081 214 L CA 1.425 56.294 54.840 0.048 0.000 0.752 214 L CB -0.383 41.742 42.059 0.111 0.000 0.896 214 L HN 0.199 nan 8.230 nan 0.000 0.433 215 R N 0.850 121.371 120.500 0.036 0.000 2.092 215 R HA -0.134 4.206 4.340 0.000 0.000 0.231 215 R C 2.084 178.418 176.300 0.057 0.000 1.119 215 R CA 1.504 57.645 56.100 0.068 0.000 0.970 215 R CB -0.208 30.135 30.300 0.072 0.000 0.864 215 R HN 0.211 nan 8.270 nan 0.000 0.440 216 K N -0.003 120.404 120.400 0.012 0.000 2.097 216 K HA -0.051 4.269 4.320 0.000 0.000 0.206 216 K C 2.032 178.647 176.600 0.025 0.000 1.049 216 K CA 1.674 57.970 56.287 0.015 0.000 0.933 216 K CB -0.160 32.331 32.500 -0.015 0.000 0.717 216 K HN 0.249 nan 8.250 nan 0.000 0.442 217 I N 0.903 121.487 120.570 0.024 0.000 2.252 217 I HA -0.236 3.934 4.170 0.000 0.000 0.245 217 I C 2.538 178.685 176.117 0.050 0.000 1.102 217 I CA 0.872 62.188 61.300 0.028 0.000 1.385 217 I CB -0.446 37.564 38.000 0.016 0.000 1.064 217 I HN 0.123 nan 8.210 nan 0.000 0.414 218 A N 0.855 123.721 122.820 0.077 0.000 1.858 218 A HA -0.236 4.084 4.320 0.000 0.000 0.216 218 A C 1.972 179.606 177.584 0.084 0.000 1.190 218 A CA 2.035 54.136 52.037 0.107 0.000 0.617 218 A CB -0.627 18.482 19.000 0.181 0.000 0.827 218 A HN 0.336 nan 8.150 nan 0.000 0.443 219 D N -0.736 119.719 120.400 0.091 0.000 2.178 219 D HA -0.148 4.493 4.640 0.000 0.000 0.201 219 D C 1.818 178.137 176.300 0.031 0.000 0.980 219 D CA 1.303 55.340 54.000 0.062 0.000 0.842 219 D CB -0.324 40.519 40.800 0.072 0.000 0.948 219 D HN 0.730 nan 8.370 nan 0.000 0.472 220 E N 0.415 120.635 120.200 0.034 0.000 2.110 220 E HA -0.118 4.233 4.350 0.000 0.000 0.193 220 E C 0.992 177.610 176.600 0.030 0.000 0.988 220 E CA 0.745 57.161 56.400 0.026 0.000 0.804 220 E CB 0.202 29.916 29.700 0.025 0.000 0.745 220 E HN 0.203 nan 8.360 nan 0.000 0.458 221 N N -0.847 117.875 118.700 0.037 0.000 2.230 221 N HA 0.053 4.793 4.740 0.000 0.000 0.202 221 N C 0.682 176.203 175.510 0.019 0.000 1.119 221 N CA 0.724 53.804 53.050 0.051 0.000 0.851 221 N CB 1.443 39.973 38.487 0.072 0.000 0.990 221 N HN 0.257 nan 8.380 nan 0.000 0.497 222 G N 0.863 109.654 108.800 -0.014 0.000 2.153 222 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 222 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 222 G C 0.363 175.178 174.900 -0.143 0.000 0.994 222 G CA 0.511 45.564 45.100 -0.078 0.000 0.698 222 G HN 0.607 nan 8.290 nan 0.000 0.521 223 A N -1.066 121.711 122.820 -0.072 0.000 2.240 223 A HA 0.799 5.119 4.320 0.000 0.000 0.292 223 A C -0.167 177.355 177.584 -0.103 0.000 1.121 223 A CA -0.424 51.575 52.037 -0.063 0.000 0.851 223 A CB 0.621 19.657 19.000 0.061 0.000 1.167 223 A HN 0.601 nan 8.150 nan 0.000 0.503 224 Y N -1.229 119.091 120.300 0.033 0.000 2.387 224 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 224 Y C -0.101 175.934 175.900 0.225 0.000 1.133 224 Y CA -0.475 57.650 58.100 0.041 0.000 1.152 224 Y CB 1.721 40.175 38.460 -0.010 0.000 1.215 224 Y HN 0.490 nan 8.280 nan 0.000 0.466 225 L N 5.322 126.942 121.223 0.662 0.000 2.276 225 L HA 0.509 4.849 4.340 0.000 0.000 0.286 225 L C -0.832 176.219 176.870 0.302 0.000 1.024 225 L CA -0.446 54.625 54.840 0.386 0.000 0.826 225 L CB 0.519 42.746 42.059 0.280 0.000 1.211 225 L HN 0.711 nan 8.230 nan 0.000 0.422 226 M N 4.866 124.592 119.600 0.209 0.000 2.336 226 M HA 0.762 5.242 4.480 0.000 0.000 0.342 226 M C -0.908 175.439 176.300 0.078 0.000 1.128 226 M CA -0.485 54.894 55.300 0.131 0.000 1.016 226 M CB 1.564 34.236 32.600 0.119 0.000 1.665 226 M HN 0.750 nan 8.290 nan 0.000 0.445 227 A N 3.446 126.267 122.820 0.002 0.000 2.287 227 A HA 0.423 4.743 4.320 0.000 0.000 0.317 227 A C -1.204 176.356 177.584 -0.040 0.000 1.220 227 A CA -0.591 51.425 52.037 -0.034 0.000 0.835 227 A CB 0.665 19.521 19.000 -0.241 0.000 1.180 227 A HN 0.768 nan 8.150 nan 0.000 0.500 228 D N 3.513 123.930 120.400 0.027 0.000 2.499 228 D HA 0.260 4.900 4.640 0.000 0.000 0.225 228 D C 0.767 177.112 176.300 0.075 0.000 1.124 228 D CA -0.354 53.687 54.000 0.068 0.000 0.938 228 D CB 0.374 41.291 40.800 0.195 0.000 1.014 228 D HN 0.524 nan 8.370 nan 0.000 0.517 229 M N 1.248 120.850 119.600 0.004 0.000 2.652 229 M HA 0.385 4.865 4.480 0.000 0.000 0.226 229 M C 1.263 177.589 176.300 0.043 0.000 1.244 229 M CA -0.407 54.907 55.300 0.023 0.000 0.986 229 M CB 0.675 33.226 32.600 -0.082 0.000 1.666 229 M HN 0.111 nan 8.290 nan 0.000 0.460 230 A N 0.564 123.410 122.820 0.042 0.000 1.903 230 A HA -0.234 4.086 4.320 0.000 0.000 0.219 230 A C 1.758 179.320 177.584 -0.037 0.000 1.191 230 A CA 2.216 54.243 52.037 -0.017 0.000 0.638 230 A CB -1.140 17.830 19.000 -0.050 0.000 0.823 230 A HN 0.756 nan 8.150 nan 0.000 0.451 231 H N -0.853 118.215 119.070 -0.003 0.000 2.529 231 H HA 0.147 4.703 4.556 0.000 0.000 0.277 231 H C 1.407 176.674 175.328 -0.100 0.000 0.999 231 H CA 1.418 57.476 56.048 0.017 0.000 1.256 231 H CB 0.062 29.925 29.762 0.168 0.000 1.402 231 H HN 0.666 nan 8.280 nan 0.000 0.566 232 I N -2.232 118.365 120.570 0.045 0.000 4.102 232 I HA 0.223 4.393 4.170 0.000 0.000 0.325 232 I C 1.464 177.608 176.117 0.046 0.000 1.471 232 I CA 0.156 61.451 61.300 -0.008 0.000 1.133 232 I CB 0.496 38.556 38.000 0.101 0.000 1.184 232 I HN 0.020 nan 8.210 nan 0.000 0.451 233 S N 1.459 117.201 115.700 0.069 0.000 2.383 233 S HA -0.115 4.355 4.470 0.000 0.000 0.229 233 S C 1.953 176.701 174.600 0.246 0.000 1.030 233 S CA 1.503 59.822 58.200 0.200 0.000 1.002 233 S CB -1.149 62.170 63.200 0.199 0.000 0.829 233 S HN 0.593 nan 8.310 nan 0.000 0.467 234 G N 1.634 110.526 108.800 0.153 0.000 2.402 234 G HA2 0.011 3.972 3.960 0.000 0.000 0.216 234 G HA3 0.011 3.972 3.960 0.000 0.000 0.216 234 G C 1.306 176.275 174.900 0.116 0.000 1.162 234 G CA 0.821 46.056 45.100 0.224 0.000 0.777 234 G HN 0.453 nan 8.290 nan 0.000 0.539 235 L N 0.627 121.858 121.223 0.013 0.000 2.093 235 L HA 0.005 4.346 4.340 0.000 0.000 0.208 235 L C 3.005 179.906 176.870 0.053 0.000 1.085 235 L CA 0.726 55.557 54.840 -0.014 0.000 0.755 235 L CB -0.678 41.364 42.059 -0.028 0.000 0.904 235 L HN 0.079 nan 8.230 nan 0.000 0.435 236 V N -1.541 118.444 119.914 0.119 0.000 2.358 236 V HA -0.226 3.894 4.120 0.000 0.000 0.246 236 V C 2.407 178.577 176.094 0.128 0.000 1.047 236 V CA 1.269 63.669 62.300 0.168 0.000 1.035 236 V CB -0.326 31.664 31.823 0.278 0.000 0.658 236 V HN 0.225 nan 8.190 nan 0.000 0.452 237 V N 0.274 120.227 119.914 0.065 0.000 2.427 237 V HA -0.174 3.946 4.120 0.000 0.000 0.248 237 V C 2.436 178.529 176.094 -0.002 0.000 1.051 237 V CA 1.861 64.084 62.300 -0.128 0.000 1.048 237 V CB -0.711 30.979 31.823 -0.222 0.000 0.666 237 V HN 0.563 nan 8.190 nan 0.000 0.456 238 A N -0.620 122.240 122.820 0.067 0.000 2.238 238 A HA 0.379 4.699 4.320 0.000 0.000 0.208 238 A C 1.936 179.528 177.584 0.014 0.000 1.177 238 A CA 0.878 52.942 52.037 0.045 0.000 0.804 238 A CB -0.642 18.349 19.000 -0.016 0.000 0.823 238 A HN 1.158 nan 8.150 nan 0.000 0.482 239 G N -1.469 107.344 108.800 0.022 0.000 2.179 239 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 239 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 239 G C 0.780 175.691 174.900 0.019 0.000 1.010 239 G CA 0.540 45.654 45.100 0.024 0.000 0.736 239 G HN 0.700 nan 8.290 nan 0.000 0.513 240 V N -0.653 119.267 119.914 0.010 0.000 3.129 240 V HA 0.247 4.367 4.120 0.000 0.000 0.259 240 V C 1.394 177.499 176.094 0.018 0.000 1.116 240 V CA 1.588 63.886 62.300 -0.003 0.000 1.127 240 V CB 0.162 31.962 31.823 -0.039 0.000 0.742 240 V HN 1.213 nan 8.190 nan 0.000 0.474 241 V N -4.034 115.907 119.914 0.046 0.000 2.971 241 V HA 0.647 4.767 4.120 0.000 0.000 0.309 241 V C -3.045 173.111 176.094 0.103 0.000 1.130 241 V CA -2.801 59.542 62.300 0.072 0.000 0.964 241 V CB 1.412 33.286 31.823 0.086 0.000 1.029 241 V HN 0.014 nan 8.190 nan 0.000 0.427 242 P HA 0.095 nan 4.420 nan 0.000 0.264 242 P C -0.093 177.322 177.300 0.191 0.000 1.179 242 P CA 0.630 63.826 63.100 0.160 0.000 0.763 242 P CB 0.367 32.181 31.700 0.191 0.000 0.806 243 S N 3.541 119.327 115.700 0.144 0.000 2.523 243 S HA 0.277 4.747 4.470 0.000 0.000 0.275 243 S C -1.304 173.251 174.600 -0.075 0.000 1.281 243 S CA -1.451 56.798 58.200 0.081 0.000 1.050 243 S CB 0.156 63.428 63.200 0.120 0.000 0.937 243 S HN 0.320 nan 8.310 nan 0.000 0.492 244 P HA 0.067 nan 4.420 nan 0.000 0.241 244 P C 0.761 177.644 177.300 -0.694 0.000 1.191 244 P CA 0.433 62.894 63.100 -1.065 0.000 0.771 244 P CB -0.056 30.804 31.700 -1.399 0.000 0.929 245 F N 1.012 120.738 119.950 -0.373 0.000 2.546 245 F HA -0.013 4.514 4.527 0.000 0.000 0.298 245 F C 2.441 178.212 175.800 -0.048 0.000 1.120 245 F CA 0.906 58.723 58.000 -0.306 0.000 1.456 245 F CB -0.642 38.006 39.000 -0.588 0.000 1.088 245 F HN 0.028 nan 8.300 nan 0.000 0.572 246 E N -0.726 119.470 120.200 -0.007 0.000 2.158 246 E HA -0.158 4.192 4.350 0.000 0.000 0.191 246 E C 1.167 177.554 176.600 -0.355 0.000 0.982 246 E CA 1.217 57.513 56.400 -0.173 0.000 0.823 246 E CB 0.045 29.556 29.700 -0.313 0.000 0.766 246 E HN 0.528 nan 8.360 nan 0.000 0.468 247 H N -2.031 117.059 119.070 0.033 0.000 3.058 247 H HA 0.260 4.817 4.556 0.000 0.000 0.258 247 H C 0.217 175.500 175.328 -0.076 0.000 1.015 247 H CA -0.419 55.633 56.048 0.007 0.000 1.210 247 H CB 0.489 30.287 29.762 0.058 0.000 1.481 247 H HN 0.039 nan 8.280 nan 0.000 0.492 248 C N 0.610 119.920 119.300 0.016 0.000 2.500 248 C HA 0.121 4.581 4.460 0.000 0.000 0.367 248 C C 1.520 176.499 174.990 -0.018 0.000 1.283 248 C CA -0.134 58.869 59.018 -0.025 0.000 2.456 248 C CB 0.889 28.590 27.740 -0.065 0.000 2.457 248 C HN 0.639 nan 8.230 nan 0.000 0.632 249 H N -0.844 118.328 119.070 0.171 0.000 2.486 249 H HA 0.299 4.855 4.556 0.000 0.000 0.287 249 H C 0.044 175.434 175.328 0.103 0.000 1.010 249 H CA 0.642 56.736 56.048 0.077 0.000 1.324 249 H CB 0.243 30.139 29.762 0.224 0.000 1.446 249 H HN 0.322 nan 8.280 nan 0.000 0.537 250 V N 0.859 120.948 119.914 0.293 0.000 2.925 250 V HA 0.394 4.514 4.120 0.000 0.000 0.311 250 V C -1.041 175.144 176.094 0.152 0.000 1.104 250 V CA -0.940 61.524 62.300 0.273 0.000 0.954 250 V CB 3.015 34.918 31.823 0.133 0.000 1.022 250 V HN -0.136 nan 8.190 nan 0.000 0.427 251 V N 2.505 122.501 119.914 0.136 0.000 2.612 251 V HA 0.625 4.746 4.120 0.000 0.000 0.301 251 V C 0.004 176.147 176.094 0.081 0.000 1.059 251 V CA -0.364 61.882 62.300 -0.090 0.000 0.886 251 V CB 2.248 33.696 31.823 -0.625 0.000 1.007 251 V HN 1.075 nan 8.190 nan 0.000 0.426 252 T N 0.554 115.122 114.554 0.023 0.000 2.952 252 T HA 0.876 5.226 4.350 0.000 0.000 0.286 252 T C -0.328 174.393 174.700 0.035 0.000 1.024 252 T CA -0.710 61.415 62.100 0.042 0.000 1.029 252 T CB 2.196 71.067 68.868 0.005 0.000 1.094 252 T HN 0.814 nan 8.240 nan 0.000 0.515 253 T N 0.621 115.196 114.554 0.036 0.000 2.977 253 T HA 0.522 4.872 4.350 0.000 0.000 0.345 253 T C -0.491 174.213 174.700 0.006 0.000 1.562 253 T CA -0.302 61.814 62.100 0.027 0.000 1.090 253 T CB 1.217 70.128 68.868 0.072 0.000 1.383 253 T HN 1.240 nan 8.240 nan 0.000 0.484 254 T N 0.423 114.946 114.554 -0.051 0.000 2.849 254 T HA 0.475 4.825 4.350 0.000 0.000 0.284 254 T C 1.398 176.061 174.700 -0.061 0.000 1.004 254 T CA 0.274 62.321 62.100 -0.089 0.000 1.021 254 T CB 1.032 69.675 68.868 -0.375 0.000 1.013 254 T HN 0.828 nan 8.240 nan 0.000 0.527 255 T N -2.794 111.781 114.554 0.035 0.000 3.054 255 T HA 0.146 4.496 4.350 0.000 0.000 0.255 255 T C 0.992 175.748 174.700 0.094 0.000 1.035 255 T CA -0.228 61.916 62.100 0.073 0.000 0.941 255 T CB -0.426 68.498 68.868 0.093 0.000 1.026 255 T HN 0.874 nan 8.240 nan 0.000 0.533 256 H N 1.048 120.130 119.070 0.021 0.000 3.310 256 H HA 0.583 5.139 4.556 0.000 0.000 0.176 256 H C 0.750 176.075 175.328 -0.005 0.000 1.558 256 H CA -0.409 55.646 56.048 0.011 0.000 1.693 256 H CB -0.140 29.622 29.762 0.000 0.000 1.226 256 H HN 0.081 nan 8.280 nan 0.000 0.938 257 K N -1.552 118.832 120.400 -0.027 0.000 1.941 257 K HA -0.265 4.055 4.320 0.000 0.000 0.187 257 K C 1.592 178.157 176.600 -0.059 0.000 1.490 257 K CA 1.974 58.175 56.287 -0.143 0.000 0.446 257 K CB -1.789 30.488 32.500 -0.372 0.000 0.688 257 K HN 0.834 nan 8.250 nan 0.000 0.803 258 T N -0.155 114.332 114.554 -0.112 0.000 2.962 258 T HA -0.058 4.292 4.350 0.000 0.000 0.270 258 T C 1.658 176.461 174.700 0.173 0.000 1.088 258 T CA 1.454 63.545 62.100 -0.014 0.000 1.127 258 T CB 0.018 68.783 68.868 -0.171 0.000 0.883 258 T HN 0.330 nan 8.240 nan 0.000 0.493 259 L N 0.990 122.302 121.223 0.148 0.000 2.478 259 L HA 0.404 4.744 4.340 0.000 0.000 0.223 259 L C 1.596 178.596 176.870 0.216 0.000 1.140 259 L CA 0.835 55.814 54.840 0.232 0.000 0.842 259 L CB -1.114 41.026 42.059 0.134 0.000 0.953 259 L HN 0.407 nan 8.230 nan 0.000 0.452 260 R N -1.183 119.424 120.500 0.178 0.000 3.651 260 R HA -0.171 4.169 4.340 0.000 0.000 0.292 260 R C 0.697 177.056 176.300 0.098 0.000 1.161 260 R CA 0.432 56.620 56.100 0.147 0.000 0.787 260 R CB -1.705 28.707 30.300 0.187 0.000 1.249 260 R HN 0.583 nan 8.270 nan 0.000 0.476 261 G N -0.638 108.220 108.800 0.096 0.000 2.782 261 G HA2 0.483 4.443 3.960 0.000 0.000 0.201 261 G HA3 0.483 4.443 3.960 0.000 0.000 0.201 261 G C 0.406 175.365 174.900 0.098 0.000 1.374 261 G CA -0.143 45.001 45.100 0.074 0.000 1.039 261 G HN 0.476 nan 8.290 nan 0.000 0.576 262 C N -1.939 117.408 119.300 0.079 0.000 2.352 262 C HA 0.772 5.232 4.460 0.000 0.000 0.387 262 C C 0.536 175.570 174.990 0.074 0.000 1.294 262 C CA -1.296 57.758 59.018 0.060 0.000 2.137 262 C CB 0.330 28.095 27.740 0.042 0.000 2.146 262 C HN 0.608 nan 8.230 nan 0.000 0.559 263 R N 1.166 121.657 120.500 -0.016 0.000 2.296 263 R HA 0.571 4.911 4.340 0.000 0.000 0.323 263 R C 0.087 176.423 176.300 0.061 0.000 1.067 263 R CA 0.795 56.860 56.100 -0.057 0.000 0.946 263 R CB 0.325 30.484 30.300 -0.235 0.000 0.991 263 R HN 1.053 nan 8.270 nan 0.000 0.448 264 A N 1.611 124.524 122.820 0.155 0.000 2.515 264 A HA 0.726 5.046 4.320 0.000 0.000 0.292 264 A C -1.192 176.454 177.584 0.102 0.000 1.065 264 A CA -0.404 51.692 52.037 0.098 0.000 0.641 264 A CB 1.275 20.303 19.000 0.047 0.000 1.306 264 A HN 0.697 nan 8.150 nan 0.000 0.441 265 G N -0.770 108.053 108.800 0.039 0.000 2.642 265 G HA2 0.703 4.663 3.960 0.000 0.000 0.293 265 G HA3 0.703 4.663 3.960 0.000 0.000 0.293 265 G C -1.047 173.827 174.900 -0.043 0.000 1.341 265 G CA -0.666 44.441 45.100 0.012 0.000 0.916 265 G HN 0.739 nan 8.290 nan 0.000 0.474 266 M N 0.268 119.828 119.600 -0.068 0.000 2.484 266 M HA 0.497 4.978 4.480 0.000 0.000 0.289 266 M C -1.250 174.946 176.300 -0.173 0.000 1.206 266 M CA -0.475 54.719 55.300 -0.177 0.000 0.892 266 M CB 3.135 35.556 32.600 -0.298 0.000 1.712 266 M HN 0.239 nan 8.290 nan 0.000 0.462 267 I N 2.057 122.500 120.570 -0.212 0.000 2.410 267 I HA 0.431 4.601 4.170 0.000 0.000 0.286 267 I C -1.400 174.643 176.117 -0.122 0.000 1.009 267 I CA -0.375 60.884 61.300 -0.068 0.000 1.111 267 I CB 1.263 39.280 38.000 0.028 0.000 1.262 267 I HN 0.493 nan 8.210 nan 0.000 0.443 268 F N 6.626 126.611 119.950 0.060 0.000 2.421 268 F HA 0.514 5.041 4.527 0.000 0.000 0.337 268 F C -0.212 175.765 175.800 0.295 0.000 1.105 268 F CA -0.470 57.553 58.000 0.038 0.000 1.049 268 F CB 1.175 40.197 39.000 0.037 0.000 1.139 268 F HN 0.291 nan 8.300 nan 0.000 0.479 269 Y N 0.187 120.839 120.300 0.587 0.000 2.504 269 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 269 Y C -0.588 175.313 175.900 0.002 0.000 1.023 269 Y CA -1.982 56.301 58.100 0.305 0.000 1.020 269 Y CB 0.859 39.350 38.460 0.052 0.000 1.282 269 Y HN 0.396 nan 8.280 nan 0.000 0.454 270 R N 2.748 122.972 120.500 -0.461 0.000 2.643 270 R HA 0.401 4.741 4.340 0.000 0.000 0.270 270 R C -0.513 175.461 176.300 -0.543 0.000 1.061 270 R CA -0.330 55.132 56.100 -1.063 0.000 1.107 270 R CB 0.694 30.079 30.300 -1.525 0.000 0.999 270 R HN 0.843 nan 8.270 nan 0.000 0.460 271 R N -0.330 119.919 120.500 -0.417 0.000 2.854 271 R HA 0.531 4.871 4.340 0.000 0.000 0.271 271 R C -0.005 176.313 176.300 0.031 0.000 0.994 271 R CA 0.076 56.135 56.100 -0.069 0.000 0.945 271 R CB 2.186 32.488 30.300 0.004 0.000 1.194 271 R HN 0.880 nan 8.270 nan 0.000 0.476 272 G N 0.229 109.129 108.800 0.166 0.000 2.445 272 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 272 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 272 G C -1.249 173.776 174.900 0.209 0.000 1.217 272 G CA -0.614 44.586 45.100 0.167 0.000 1.002 272 G HN 0.442 nan 8.290 nan 0.000 0.574 273 V N 1.524 121.504 119.914 0.110 0.000 2.465 273 V HA 0.546 4.666 4.120 0.000 0.000 0.279 273 V C 1.629 177.621 176.094 -0.170 0.000 1.045 273 V CA 0.735 63.015 62.300 -0.033 0.000 0.938 273 V CB 1.371 33.181 31.823 -0.022 0.000 0.986 273 V HN 0.873 nan 8.190 nan 0.000 0.467 274 R N 2.560 122.751 120.500 -0.515 0.000 2.156 274 R HA 0.203 4.543 4.340 0.000 0.000 0.207 274 R C 0.860 177.002 176.300 -0.263 0.000 1.040 274 R CA 0.917 56.574 56.100 -0.739 0.000 1.013 274 R CB 0.434 30.111 30.300 -1.039 0.000 0.931 274 R HN 0.764 nan 8.270 nan 0.000 0.465 284 I N 2.284 122.806 120.570 -0.081 0.000 2.428 284 I HA 0.549 4.719 4.170 0.000 0.000 0.296 284 I C -0.346 175.683 176.117 -0.146 0.000 0.985 284 I CA -0.908 60.331 61.300 -0.103 0.000 1.260 284 I CB 0.884 38.814 38.000 -0.118 0.000 1.389 284 I HN 0.311 nan 8.210 nan 0.000 0.484 285 L N 4.408 125.558 121.223 -0.122 0.000 2.313 285 L HA 0.480 4.820 4.340 0.000 0.000 0.268 285 L C -0.786 176.014 176.870 -0.117 0.000 1.010 285 L CA -0.988 53.782 54.840 -0.117 0.000 0.814 285 L CB 1.450 43.493 42.059 -0.025 0.000 1.304 285 L HN 0.458 nan 8.230 nan 0.000 0.441 286 Y N 0.594 120.898 120.300 0.006 0.000 2.359 286 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 286 Y C 0.975 176.875 175.900 0.000 0.000 1.143 286 Y CA 0.232 58.343 58.100 0.018 0.000 1.318 286 Y CB 0.339 38.808 38.460 0.015 0.000 1.234 286 Y HN 0.517 nan 8.280 nan 0.000 0.522 287 N N 2.912 121.717 118.700 0.175 0.000 2.235 287 N HA 0.132 4.872 4.740 0.000 0.000 0.231 287 N C 0.796 176.297 175.510 -0.015 0.000 1.177 287 N CA 0.039 53.124 53.050 0.059 0.000 0.874 287 N CB 0.294 38.806 38.487 0.042 0.000 1.097 287 N HN 0.671 nan 8.380 nan 0.000 0.518 288 L N 0.655 121.866 121.223 -0.021 0.000 1.976 288 L HA -0.162 4.178 4.340 0.000 0.000 0.209 288 L C 2.372 178.984 176.870 -0.430 0.000 1.071 288 L CA 1.402 56.126 54.840 -0.193 0.000 0.746 288 L CB -0.711 41.259 42.059 -0.149 0.000 0.890 288 L HN 0.331 nan 8.230 nan 0.000 0.432 289 E N 0.704 120.571 120.200 -0.555 0.000 2.082 289 E HA -0.342 4.008 4.350 0.000 0.000 0.215 289 E C 2.174 178.470 176.600 -0.508 0.000 1.048 289 E CA 2.730 58.630 56.400 -0.834 0.000 0.869 289 E CB -0.071 29.457 29.700 -0.287 0.000 0.773 289 E HN 0.537 nan 8.360 nan 0.000 0.466 290 S N 0.140 115.679 115.700 -0.268 0.000 2.399 290 S HA -0.132 4.338 4.470 0.000 0.000 0.231 290 S C 2.143 176.642 174.600 -0.168 0.000 1.022 290 S CA 1.113 59.203 58.200 -0.184 0.000 0.983 290 S CB -0.472 62.668 63.200 -0.101 0.000 0.803 290 S HN 0.303 nan 8.310 nan 0.000 0.480 291 L N 0.659 121.777 121.223 -0.174 0.000 2.027 291 L HA 0.027 4.367 4.340 0.000 0.000 0.206 291 L C 2.645 179.421 176.870 -0.157 0.000 1.074 291 L CA 1.284 56.043 54.840 -0.136 0.000 0.745 291 L CB -0.515 41.470 42.059 -0.122 0.000 0.898 291 L HN 0.303 nan 8.230 nan 0.000 0.433 292 I N -0.180 120.244 120.570 -0.244 0.000 2.252 292 I HA -0.262 3.908 4.170 0.000 0.000 0.245 292 I C 2.202 178.223 176.117 -0.159 0.000 1.102 292 I CA 0.982 62.148 61.300 -0.223 0.000 1.385 292 I CB -0.375 37.428 38.000 -0.329 0.000 1.064 292 I HN 0.353 nan 8.210 nan 0.000 0.414 293 N N 0.609 119.171 118.700 -0.230 0.000 2.120 293 N HA -0.129 4.611 4.740 0.000 0.000 0.188 293 N C 1.989 177.537 175.510 0.062 0.000 1.024 293 N CA 1.418 54.362 53.050 -0.176 0.000 0.852 293 N CB -0.280 37.929 38.487 -0.464 0.000 1.003 293 N HN 0.197 nan 8.380 nan 0.000 0.424 294 S N 0.666 116.360 115.700 -0.010 0.000 2.402 294 S HA 0.009 4.479 4.470 0.000 0.000 0.229 294 S C 2.026 176.620 174.600 -0.010 0.000 1.021 294 S CA 0.917 59.124 58.200 0.011 0.000 0.974 294 S CB -0.115 63.067 63.200 -0.030 0.000 0.800 294 S HN 0.484 nan 8.310 nan 0.000 0.484 295 A N 0.876 123.684 122.820 -0.019 0.000 1.968 295 A HA 0.049 4.369 4.320 0.000 0.000 0.217 295 A C 2.263 179.853 177.584 0.011 0.000 1.169 295 A CA 0.973 52.999 52.037 -0.018 0.000 0.638 295 A CB -0.591 18.387 19.000 -0.037 0.000 0.812 295 A HN 0.338 nan 8.150 nan 0.000 0.446 296 V N -2.109 117.834 119.914 0.049 0.000 2.323 296 V HA 0.046 4.166 4.120 0.000 0.000 0.244 296 V C 0.783 176.934 176.094 0.095 0.000 1.041 296 V CA 1.729 64.063 62.300 0.058 0.000 1.025 296 V CB -0.491 31.390 31.823 0.098 0.000 0.656 296 V HN 0.546 nan 8.190 nan 0.000 0.451 297 F N 0.735 120.678 119.950 -0.011 0.000 2.615 297 F HA 0.530 5.057 4.527 0.000 0.000 0.312 297 F C -2.440 173.355 175.800 -0.009 0.000 1.119 297 F CA -2.011 55.929 58.000 -0.099 0.000 0.979 297 F CB 2.053 40.870 39.000 -0.305 0.000 1.266 297 F HN -0.147 nan 8.300 nan 0.000 0.444 298 P HA 0.112 nan 4.420 nan 0.000 0.245 298 P C 1.026 178.049 177.300 -0.461 0.000 1.212 298 P CA 0.904 63.208 63.100 -1.327 0.000 0.774 298 P CB 0.161 31.249 31.700 -1.019 0.000 0.999 299 G N 1.562 110.216 108.800 -0.243 0.000 2.666 299 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 299 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 299 G C 1.365 176.239 174.900 -0.043 0.000 1.294 299 G CA 0.743 45.781 45.100 -0.103 0.000 0.811 299 G HN 0.264 nan 8.290 nan 0.000 0.594 300 L N -0.421 120.803 121.223 0.002 0.000 2.408 300 L HA 0.289 4.629 4.340 0.000 0.000 0.215 300 L C 1.500 178.394 176.870 0.039 0.000 1.081 300 L CA 0.217 55.080 54.840 0.037 0.000 0.840 300 L CB 0.103 42.212 42.059 0.084 0.000 1.002 300 L HN 0.245 nan 8.230 nan 0.000 0.468 301 Q N -1.282 118.540 119.800 0.036 0.000 2.378 301 Q HA 0.496 4.836 4.340 0.000 0.000 0.276 301 Q C 0.047 176.168 176.000 0.202 0.000 1.083 301 Q CA -0.255 55.577 55.803 0.049 0.000 0.856 301 Q CB 2.084 30.663 28.738 -0.265 0.000 1.383 301 Q HN 0.102 nan 8.270 nan 0.000 0.458 302 G N -0.331 108.586 108.800 0.195 0.000 3.392 302 G HA2 0.466 4.427 3.960 0.000 0.000 0.188 302 G HA3 0.466 4.427 3.960 0.000 0.000 0.188 302 G C -0.236 174.572 174.900 -0.154 0.000 1.485 302 G CA -0.188 44.999 45.100 0.146 0.000 0.943 302 G HN 0.578 nan 8.290 nan 0.000 0.627 303 G N 1.428 110.077 108.800 -0.252 0.000 2.406 303 G HA2 0.503 4.463 3.960 0.000 0.000 0.251 303 G HA3 0.503 4.463 3.960 0.000 0.000 0.251 303 G C -2.218 172.565 174.900 -0.195 0.000 1.271 303 G CA -0.471 44.266 45.100 -0.606 0.000 0.859 303 G HN 0.392 nan 8.290 nan 0.000 0.540 304 P HA 0.144 nan 4.420 nan 0.000 0.278 304 P C -0.832 176.572 177.300 0.173 0.000 1.238 304 P CA -0.471 62.608 63.100 -0.035 0.000 0.794 304 P CB 0.995 32.578 31.700 -0.195 0.000 0.955 305 H N 2.304 121.411 119.070 0.060 0.000 3.118 305 H HA 0.150 4.706 4.556 0.000 0.000 0.266 305 H C 1.512 176.745 175.328 -0.158 0.000 1.465 305 H CA -0.090 55.929 56.048 -0.049 0.000 1.460 305 H CB -0.904 28.761 29.762 -0.163 0.000 1.661 305 H HN 0.350 nan 8.280 nan 0.000 0.516 306 N N 1.536 120.289 118.700 0.088 0.000 2.104 306 N HA -0.179 4.561 4.740 0.000 0.000 0.190 306 N C 1.847 177.380 175.510 0.038 0.000 1.024 306 N CA 1.185 54.267 53.050 0.052 0.000 0.853 306 N CB -0.029 38.506 38.487 0.080 0.000 1.008 306 N HN 0.738 nan 8.380 nan 0.000 0.424 307 H N -0.095 118.998 119.070 0.038 0.000 2.421 307 H HA 0.097 4.653 4.556 0.000 0.000 0.298 307 H C 1.758 177.113 175.328 0.045 0.000 1.087 307 H CA 1.298 57.364 56.048 0.029 0.000 1.330 307 H CB -0.514 29.253 29.762 0.009 0.000 1.388 307 H HN 0.138 nan 8.280 nan 0.000 0.526 308 A N 1.602 124.117 122.820 -0.508 0.000 1.970 308 A HA 0.079 4.399 4.320 0.000 0.000 0.216 308 A C 2.670 180.199 177.584 -0.091 0.000 1.170 308 A CA 0.741 52.629 52.037 -0.249 0.000 0.645 308 A CB -0.593 18.264 19.000 -0.237 0.000 0.816 308 A HN 0.349 nan 8.150 nan 0.000 0.447 309 I N -0.352 120.173 120.570 -0.076 0.000 2.439 309 I HA -0.214 3.957 4.170 0.000 0.000 0.251 309 I C 2.871 178.979 176.117 -0.014 0.000 1.139 309 I CA 0.887 62.167 61.300 -0.033 0.000 1.438 309 I CB -0.224 37.761 38.000 -0.026 0.000 1.085 309 I HN 0.354 nan 8.210 nan 0.000 0.427 310 A N 0.882 123.701 122.820 -0.001 0.000 1.930 310 A HA -0.072 4.249 4.320 0.000 0.000 0.217 310 A C 2.422 180.012 177.584 0.011 0.000 1.175 310 A CA 1.698 53.744 52.037 0.014 0.000 0.627 310 A CB -1.246 17.775 19.000 0.036 0.000 0.815 310 A HN 0.436 nan 8.150 nan 0.000 0.443 311 G N -0.572 108.235 108.800 0.012 0.000 2.402 311 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 311 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 311 G C 1.491 176.394 174.900 0.006 0.000 1.162 311 G CA 1.169 46.278 45.100 0.016 0.000 0.777 311 G HN 0.293 nan 8.290 nan 0.000 0.539 312 V N 1.549 121.464 119.914 0.001 0.000 2.343 312 V HA -0.136 3.984 4.120 0.000 0.000 0.247 312 V C 3.324 179.411 176.094 -0.012 0.000 1.051 312 V CA 1.990 64.291 62.300 0.002 0.000 1.036 312 V CB -0.805 31.019 31.823 0.001 0.000 0.654 312 V HN 0.475 nan 8.190 nan 0.000 0.451 313 A N -0.172 122.640 122.820 -0.013 0.000 1.883 313 A HA -0.184 4.136 4.320 0.000 0.000 0.217 313 A C 2.396 179.961 177.584 -0.031 0.000 1.186 313 A CA 2.220 54.245 52.037 -0.019 0.000 0.624 313 A CB -0.786 18.208 19.000 -0.011 0.000 0.822 313 A HN 0.333 nan 8.150 nan 0.000 0.444 314 V N -0.184 119.715 119.914 -0.025 0.000 2.407 314 V HA -0.257 3.863 4.120 0.000 0.000 0.248 314 V C 3.022 179.080 176.094 -0.059 0.000 1.055 314 V CA 1.979 64.259 62.300 -0.033 0.000 1.049 314 V CB -1.180 30.634 31.823 -0.016 0.000 0.662 314 V HN 0.632 nan 8.190 nan 0.000 0.455 315 A N -0.528 122.258 122.820 -0.057 0.000 1.930 315 A HA -0.093 4.227 4.320 0.000 0.000 0.217 315 A C 2.185 179.667 177.584 -0.171 0.000 1.175 315 A CA 1.450 53.431 52.037 -0.095 0.000 0.627 315 A CB -0.437 18.534 19.000 -0.048 0.000 0.815 315 A HN 0.510 nan 8.150 nan 0.000 0.443 316 L N -0.822 120.326 121.223 -0.125 0.000 2.141 316 L HA -0.141 4.199 4.340 0.000 0.000 0.209 316 L C 2.560 179.320 176.870 -0.184 0.000 1.094 316 L CA 1.697 56.444 54.840 -0.154 0.000 0.763 316 L CB -0.306 41.710 42.059 -0.072 0.000 0.908 316 L HN 0.490 nan 8.230 nan 0.000 0.437 317 K N 0.167 120.485 120.400 -0.138 0.000 2.062 317 K HA -0.179 4.141 4.320 0.000 0.000 0.205 317 K C 2.089 178.593 176.600 -0.159 0.000 1.051 317 K CA 1.194 57.409 56.287 -0.121 0.000 0.941 317 K CB 0.042 32.495 32.500 -0.078 0.000 0.719 317 K HN 0.283 nan 8.250 nan 0.000 0.440 318 Q N -0.270 119.417 119.800 -0.187 0.000 2.170 318 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 318 Q C 1.982 177.729 176.000 -0.421 0.000 0.976 318 Q CA 1.231 56.907 55.803 -0.211 0.000 0.858 318 Q CB -0.060 28.574 28.738 -0.173 0.000 0.907 318 Q HN 0.433 nan 8.270 nan 0.000 0.433 319 A N 0.377 122.790 122.820 -0.679 0.000 2.067 319 A HA -0.088 4.232 4.320 0.000 0.000 0.219 319 A C 1.790 179.079 177.584 -0.492 0.000 1.158 319 A CA 0.942 52.242 52.037 -1.228 0.000 0.661 319 A CB -0.237 18.186 19.000 -0.962 0.000 0.801 319 A HN 0.291 nan 8.150 nan 0.000 0.452 320 M N 0.399 119.838 119.600 -0.268 0.000 2.495 320 M HA 0.032 4.512 4.480 0.000 0.000 0.237 320 M C 0.844 177.122 176.300 -0.037 0.000 1.131 320 M CA 0.461 55.687 55.300 -0.124 0.000 1.032 320 M CB -0.127 32.398 32.600 -0.124 0.000 1.513 320 M HN 0.473 nan 8.290 nan 0.000 0.488 321 T N -1.346 113.200 114.554 -0.014 0.000 2.899 321 T HA 0.193 4.543 4.350 0.000 0.000 0.295 321 T C -1.645 173.115 174.700 0.099 0.000 1.033 321 T CA -1.542 60.580 62.100 0.037 0.000 1.084 321 T CB 0.820 69.712 68.868 0.040 0.000 0.979 321 T HN 0.023 nan 8.240 nan 0.000 0.532 322 P HA -0.008 nan 4.420 nan 0.000 0.223 322 P C 0.869 178.231 177.300 0.103 0.000 1.151 322 P CA 0.794 63.940 63.100 0.077 0.000 0.787 322 P CB 0.201 31.929 31.700 0.046 0.000 0.788 323 E N -0.732 119.537 120.200 0.115 0.000 2.153 323 E HA -0.126 4.224 4.350 0.000 0.000 0.194 323 E C 1.698 178.418 176.600 0.200 0.000 0.988 323 E CA 0.919 57.396 56.400 0.128 0.000 0.811 323 E CB -1.048 28.716 29.700 0.106 0.000 0.746 323 E HN 0.235 nan 8.360 nan 0.000 0.466 324 F N 1.168 121.158 119.950 0.068 0.000 2.128 324 F HA -0.065 4.462 4.527 0.000 0.000 0.295 324 F C 1.884 177.764 175.800 0.134 0.000 1.100 324 F CA 1.195 59.268 58.000 0.121 0.000 1.260 324 F CB 0.006 39.041 39.000 0.059 0.000 1.009 324 F HN -0.194 nan 8.300 nan 0.000 0.476 325 K N 0.502 121.015 120.400 0.189 0.000 2.074 325 K HA -0.253 4.067 4.320 0.000 0.000 0.209 325 K C 2.030 178.618 176.600 -0.019 0.000 1.048 325 K CA 1.753 58.074 56.287 0.056 0.000 0.926 325 K CB -0.421 32.120 32.500 0.068 0.000 0.713 325 K HN 0.269 nan 8.250 nan 0.000 0.444 326 E N -0.412 119.803 120.200 0.027 0.000 2.028 326 E HA -0.217 4.134 4.350 0.000 0.000 0.191 326 E C 1.919 178.510 176.600 -0.014 0.000 0.988 326 E CA 1.347 57.756 56.400 0.015 0.000 0.799 326 E CB -0.622 29.111 29.700 0.055 0.000 0.755 326 E HN 0.381 nan 8.360 nan 0.000 0.447 327 Y N 0.986 121.214 120.300 -0.118 0.000 2.139 327 Y HA -0.288 4.263 4.550 0.000 0.000 0.282 327 Y C 2.235 178.005 175.900 -0.217 0.000 1.179 327 Y CA 2.512 60.516 58.100 -0.159 0.000 1.161 327 Y CB -0.668 37.662 38.460 -0.218 0.000 0.970 327 Y HN 0.139 nan 8.280 nan 0.000 0.511 328 Q N 0.407 119.871 119.800 -0.559 0.000 2.079 328 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 328 Q C 2.364 178.153 176.000 -0.353 0.000 0.974 328 Q CA 1.836 57.285 55.803 -0.590 0.000 0.840 328 Q CB -0.221 28.253 28.738 -0.441 0.000 0.898 328 Q HN 0.476 nan 8.270 nan 0.000 0.430 329 R N -0.417 119.953 120.500 -0.217 0.000 2.127 329 R HA -0.189 4.151 4.340 0.000 0.000 0.238 329 R C 2.174 178.383 176.300 -0.152 0.000 1.134 329 R CA 1.444 57.459 56.100 -0.141 0.000 0.975 329 R CB -0.161 30.091 30.300 -0.081 0.000 0.865 329 R HN 0.263 nan 8.270 nan 0.000 0.447 330 Q N 0.899 120.595 119.800 -0.175 0.000 2.079 330 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 330 Q C 2.017 177.897 176.000 -0.201 0.000 0.974 330 Q CA 1.395 57.115 55.803 -0.138 0.000 0.840 330 Q CB -0.173 28.518 28.738 -0.078 0.000 0.898 330 Q HN 0.087 nan 8.270 nan 0.000 0.430 331 V N -0.531 119.178 119.914 -0.343 0.000 2.252 331 V HA -0.280 3.840 4.120 0.000 0.000 0.249 331 V C 2.254 178.205 176.094 -0.239 0.000 1.056 331 V CA 1.829 63.929 62.300 -0.334 0.000 1.022 331 V CB -0.657 30.878 31.823 -0.479 0.000 0.641 331 V HN 0.277 nan 8.190 nan 0.000 0.445 332 V N -0.005 119.790 119.914 -0.198 0.000 2.343 332 V HA -0.257 3.863 4.120 0.000 0.000 0.247 332 V C 2.657 178.662 176.094 -0.149 0.000 1.051 332 V CA 1.983 64.199 62.300 -0.140 0.000 1.036 332 V CB -1.063 30.698 31.823 -0.103 0.000 0.654 332 V HN 0.579 nan 8.190 nan 0.000 0.451 333 A N 0.381 123.116 122.820 -0.143 0.000 1.902 333 A HA -0.238 4.082 4.320 0.000 0.000 0.217 333 A C 2.070 179.552 177.584 -0.170 0.000 1.181 333 A CA 2.049 54.014 52.037 -0.119 0.000 0.623 333 A CB -0.665 18.286 19.000 -0.082 0.000 0.818 333 A HN 0.599 nan 8.150 nan 0.000 0.443 334 N N -0.312 118.229 118.700 -0.265 0.000 2.120 334 N HA -0.161 4.579 4.740 0.000 0.000 0.188 334 N C 1.823 176.980 175.510 -0.589 0.000 1.024 334 N CA 1.455 54.196 53.050 -0.514 0.000 0.852 334 N CB -1.038 36.902 38.487 -0.911 0.000 1.003 334 N HN 0.597 nan 8.380 nan 0.000 0.424 335 C N 1.703 120.741 119.300 -0.438 0.000 2.413 335 C HA -0.026 4.435 4.460 0.000 0.000 0.276 335 C C 2.739 177.605 174.990 -0.206 0.000 1.236 335 C CA 0.705 59.535 59.018 -0.312 0.000 1.735 335 C CB -0.858 26.756 27.740 -0.211 0.000 2.031 335 C HN 0.406 nan 8.230 nan 0.000 0.474 336 R N 0.401 120.805 120.500 -0.161 0.000 2.083 336 R HA -0.131 4.209 4.340 0.000 0.000 0.237 336 R C 2.471 178.721 176.300 -0.084 0.000 1.137 336 R CA 1.786 57.824 56.100 -0.103 0.000 0.951 336 R CB -0.573 29.679 30.300 -0.080 0.000 0.851 336 R HN 0.645 nan 8.270 nan 0.000 0.434 337 A N 1.158 123.923 122.820 -0.092 0.000 1.877 337 A HA -0.174 4.146 4.320 0.000 0.000 0.216 337 A C 2.083 179.656 177.584 -0.018 0.000 1.186 337 A CA 1.207 53.222 52.037 -0.037 0.000 0.620 337 A CB -0.580 18.416 19.000 -0.007 0.000 0.822 337 A HN 0.270 nan 8.150 nan 0.000 0.443 338 L N 0.981 122.168 121.223 -0.061 0.000 2.042 338 L HA -0.168 4.172 4.340 0.000 0.000 0.210 338 L C 2.709 179.564 176.870 -0.026 0.000 1.076 338 L CA 3.004 57.844 54.840 0.001 0.000 0.749 338 L CB -0.753 41.284 42.059 -0.037 0.000 0.893 338 L HN 0.512 nan 8.230 nan 0.000 0.432 339 S N -0.576 115.087 115.700 -0.061 0.000 2.368 339 S HA -0.076 4.394 4.470 0.000 0.000 0.224 339 S C 2.132 176.714 174.600 -0.029 0.000 1.029 339 S CA 0.778 58.946 58.200 -0.052 0.000 0.988 339 S CB -1.061 62.097 63.200 -0.069 0.000 0.838 339 S HN 0.530 nan 8.310 nan 0.000 0.462 340 A N 2.173 124.977 122.820 -0.025 0.000 1.902 340 A HA 0.326 4.646 4.320 0.000 0.000 0.217 340 A C 2.527 180.109 177.584 -0.003 0.000 1.181 340 A CA 1.704 53.734 52.037 -0.012 0.000 0.623 340 A CB -1.449 17.545 19.000 -0.010 0.000 0.818 340 A HN 0.881 nan 8.150 nan 0.000 0.443 341 A N -0.604 122.218 122.820 0.003 0.000 1.969 341 A HA 0.046 4.366 4.320 0.000 0.000 0.218 341 A C 2.121 179.689 177.584 -0.026 0.000 1.169 341 A CA 1.340 53.377 52.037 0.001 0.000 0.635 341 A CB -0.453 18.566 19.000 0.031 0.000 0.810 341 A HN 0.467 nan 8.150 nan 0.000 0.445 342 L N -0.970 120.245 121.223 -0.014 0.000 2.179 342 L HA -0.079 4.261 4.340 0.000 0.000 0.208 342 L C 2.453 179.405 176.870 0.136 0.000 1.096 342 L CA 0.502 55.362 54.840 0.034 0.000 0.779 342 L CB -0.268 41.747 42.059 -0.073 0.000 0.922 342 L HN 0.233 nan 8.230 nan 0.000 0.443 343 V N 0.065 120.009 119.914 0.052 0.000 2.295 343 V HA -0.309 3.811 4.120 0.000 0.000 0.246 343 V C 2.428 178.520 176.094 -0.002 0.000 1.049 343 V CA 2.029 64.348 62.300 0.033 0.000 1.024 343 V CB -0.318 31.509 31.823 0.007 0.000 0.648 343 V HN 0.493 nan 8.190 nan 0.000 0.447 344 E N -0.163 120.029 120.200 -0.014 0.000 2.153 344 E HA -0.185 4.165 4.350 0.000 0.000 0.194 344 E C 1.923 178.474 176.600 -0.082 0.000 0.988 344 E CA 0.969 57.347 56.400 -0.037 0.000 0.811 344 E CB -0.086 29.600 29.700 -0.023 0.000 0.746 344 E HN 0.564 nan 8.360 nan 0.000 0.466 345 L N -0.537 120.624 121.223 -0.103 0.000 2.650 345 L HA 0.128 4.468 4.340 0.000 0.000 0.235 345 L C 1.268 177.929 176.870 -0.348 0.000 1.149 345 L CA 0.497 55.187 54.840 -0.250 0.000 0.887 345 L CB 0.111 41.971 42.059 -0.331 0.000 1.021 345 L HN 0.443 nan 8.230 nan 0.000 0.441 346 G N -1.468 107.194 108.800 -0.229 0.000 2.141 346 G HA2 -0.295 3.665 3.960 0.000 0.000 0.231 346 G HA3 -0.295 3.665 3.960 0.000 0.000 0.231 346 G C -0.058 174.634 174.900 -0.346 0.000 0.984 346 G CA -0.517 44.414 45.100 -0.282 0.000 0.660 346 G HN 0.259 nan 8.290 nan 0.000 0.525 347 Y N 0.065 120.318 120.300 -0.078 0.000 2.301 347 Y HA 0.562 5.113 4.550 0.000 0.000 0.325 347 Y C 0.744 176.618 175.900 -0.044 0.000 1.203 347 Y CA -0.205 57.863 58.100 -0.052 0.000 1.255 347 Y CB 1.118 39.544 38.460 -0.056 0.000 1.232 347 Y HN 0.106 nan 8.280 nan 0.000 0.501 348 K N 3.383 123.858 120.400 0.125 0.000 2.263 348 K HA 0.389 4.709 4.320 0.000 0.000 0.272 348 K C -1.558 175.069 176.600 0.046 0.000 1.033 348 K CA -0.223 56.097 56.287 0.055 0.000 0.884 348 K CB 0.251 32.769 32.500 0.029 0.000 1.107 348 K HN 0.458 nan 8.250 nan 0.000 0.460 349 I N 5.336 125.916 120.570 0.017 0.000 2.331 349 I HA 0.177 4.347 4.170 0.000 0.000 0.292 349 I C -0.009 176.087 176.117 -0.035 0.000 0.998 349 I CA -0.988 60.302 61.300 -0.017 0.000 1.267 349 I CB 1.261 39.241 38.000 -0.034 0.000 1.386 349 I HN 0.384 nan 8.210 nan 0.000 0.476 350 V N 6.403 126.285 119.914 -0.053 0.000 2.540 350 V HA 0.034 4.155 4.120 0.000 0.000 0.297 350 V C 1.269 177.293 176.094 -0.116 0.000 1.024 350 V CA 1.049 63.309 62.300 -0.067 0.000 1.105 350 V CB 0.115 31.895 31.823 -0.071 0.000 0.938 350 V HN 1.116 nan 8.190 nan 0.000 0.482 351 T N 2.013 116.516 114.554 -0.085 0.000 4.458 351 T HA -0.204 4.146 4.350 0.000 0.000 0.317 351 T C 1.378 176.058 174.700 -0.032 0.000 0.916 351 T CA 1.345 63.389 62.100 -0.095 0.000 2.068 351 T CB -1.906 66.692 68.868 -0.450 0.000 1.908 351 T HN 2.612 nan 8.240 nan 0.000 0.934 352 G N -0.729 108.060 108.800 -0.018 0.000 2.480 352 G HA2 0.163 4.123 3.960 0.000 0.000 0.246 352 G HA3 0.163 4.123 3.960 0.000 0.000 0.246 352 G C 1.350 176.232 174.900 -0.030 0.000 1.073 352 G CA 0.934 46.030 45.100 -0.007 0.000 0.643 352 G HN 2.441 nan 8.290 nan 0.000 0.525 353 G N -1.830 106.933 108.800 -0.062 0.000 2.510 353 G HA2 0.713 4.673 3.960 0.000 0.000 0.277 353 G HA3 0.713 4.673 3.960 0.000 0.000 0.277 353 G C -0.827 173.999 174.900 -0.124 0.000 1.223 353 G CA 0.816 45.870 45.100 -0.076 0.000 0.887 353 G HN 1.546 nan 8.290 nan 0.000 0.485 354 S N -1.518 114.115 115.700 -0.112 0.000 2.588 354 S HA 0.602 5.072 4.470 0.000 0.000 0.275 354 S C -0.978 173.563 174.600 -0.098 0.000 1.130 354 S CA -0.332 57.785 58.200 -0.138 0.000 0.855 354 S CB 2.049 65.165 63.200 -0.141 0.000 1.116 354 S HN 0.400 nan 8.310 nan 0.000 0.472 355 D N 0.998 121.340 120.400 -0.096 0.000 2.454 355 D HA 0.171 4.811 4.640 0.000 0.000 0.214 355 D C 0.394 176.681 176.300 -0.021 0.000 1.088 355 D CA 0.465 54.436 54.000 -0.048 0.000 0.855 355 D CB 0.245 41.025 40.800 -0.033 0.000 1.025 355 D HN 0.646 nan 8.370 nan 0.000 0.502 356 N N -0.178 118.512 118.700 -0.016 0.000 3.245 356 N HA -0.021 4.719 4.740 0.000 0.000 0.333 356 N C 1.024 176.568 175.510 0.057 0.000 1.403 356 N CA -0.210 52.881 53.050 0.069 0.000 0.648 356 N CB -0.537 38.080 38.487 0.217 0.000 1.572 356 N HN -0.132 nan 8.380 nan 0.000 0.516 357 H N -0.929 118.108 119.070 -0.056 0.000 2.539 357 H HA 0.360 4.917 4.556 0.000 0.000 0.269 357 H C -0.095 175.200 175.328 -0.055 0.000 0.980 357 H CA -0.310 55.694 56.048 -0.073 0.000 1.152 357 H CB -0.546 29.188 29.762 -0.048 0.000 1.407 357 H HN 0.505 nan 8.280 nan 0.000 0.564 358 L N -0.357 120.577 121.223 -0.482 0.000 2.341 358 L HA 0.713 5.053 4.340 0.000 0.000 0.254 358 L C -0.850 175.875 176.870 -0.242 0.000 1.040 358 L CA -1.667 52.943 54.840 -0.384 0.000 0.837 358 L CB 2.362 44.117 42.059 -0.507 0.000 1.425 358 L HN 0.074 nan 8.230 nan 0.000 0.414 359 I N -0.828 119.634 120.570 -0.181 0.000 2.752 359 I HA 0.657 4.827 4.170 0.000 0.000 0.295 359 I C -1.672 174.374 176.117 -0.118 0.000 1.219 359 I CA -1.042 60.169 61.300 -0.147 0.000 1.030 359 I CB 2.287 40.214 38.000 -0.122 0.000 1.259 359 I HN 0.706 nan 8.210 nan 0.000 0.423 360 L N 6.316 127.474 121.223 -0.109 0.000 2.264 360 L HA 0.541 4.881 4.340 0.000 0.000 0.287 360 L C -0.810 176.024 176.870 -0.061 0.000 1.039 360 L CA -0.320 54.472 54.840 -0.080 0.000 0.829 360 L CB 1.326 43.339 42.059 -0.076 0.000 1.211 360 L HN 0.528 nan 8.230 nan 0.000 0.427 361 V N 4.621 124.505 119.914 -0.051 0.000 2.408 361 V HA 0.183 4.303 4.120 0.000 0.000 0.267 361 V C 0.070 176.164 176.094 0.001 0.000 1.047 361 V CA -0.563 61.721 62.300 -0.028 0.000 0.937 361 V CB 0.995 32.780 31.823 -0.062 0.000 0.999 361 V HN 0.670 nan 8.190 nan 0.000 0.472 362 D N 4.806 125.218 120.400 0.021 0.000 2.359 362 D HA 0.117 4.757 4.640 0.000 0.000 0.250 362 D C 0.935 177.270 176.300 0.059 0.000 1.264 362 D CA 0.073 54.088 54.000 0.025 0.000 0.911 362 D CB 0.894 41.704 40.800 0.016 0.000 1.056 362 D HN 0.486 nan 8.370 nan 0.000 0.499 363 L N 3.475 124.729 121.223 0.053 0.000 2.622 363 L HA 0.024 4.364 4.340 0.000 0.000 0.233 363 L C 2.266 179.165 176.870 0.048 0.000 1.156 363 L CA 0.158 55.047 54.840 0.081 0.000 0.866 363 L CB -0.041 42.051 42.059 0.056 0.000 0.980 363 L HN 0.284 nan 8.230 nan 0.000 0.448 364 R N 0.137 120.651 120.500 0.024 0.000 2.120 364 R HA -0.128 4.212 4.340 0.000 0.000 0.234 364 R C 2.421 178.723 176.300 0.004 0.000 1.123 364 R CA 1.544 57.648 56.100 0.007 0.000 0.975 364 R CB -0.228 30.072 30.300 0.000 0.000 0.866 364 R HN 0.411 nan 8.270 nan 0.000 0.446 365 S N 0.313 116.018 115.700 0.009 0.000 2.584 365 S HA -0.038 4.432 4.470 0.000 0.000 0.240 365 S C 1.151 175.725 174.600 -0.043 0.000 0.975 365 S CA 0.902 59.091 58.200 -0.018 0.000 0.949 365 S CB 0.137 63.323 63.200 -0.022 0.000 0.761 365 S HN 0.104 nan 8.310 nan 0.000 0.536 366 K N -0.040 120.353 120.400 -0.012 0.000 2.483 366 K HA 0.307 4.627 4.320 0.000 0.000 0.206 366 K C 1.000 177.602 176.600 0.004 0.000 1.086 366 K CA 0.449 56.727 56.287 -0.015 0.000 1.052 366 K CB 0.527 33.045 32.500 0.030 0.000 0.904 366 K HN 0.446 nan 8.250 nan 0.000 0.557 367 G N 1.924 110.724 108.800 -0.001 0.000 2.160 367 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 367 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 367 G C 0.213 175.106 174.900 -0.011 0.000 1.008 367 G CA 1.191 46.288 45.100 -0.005 0.000 0.724 367 G HN 0.367 nan 8.290 nan 0.000 0.514 368 T N -0.499 114.048 114.554 -0.012 0.000 2.716 368 T HA 0.639 4.989 4.350 0.000 0.000 0.286 368 T C -1.555 173.116 174.700 -0.049 0.000 1.052 368 T CA 0.263 62.337 62.100 -0.044 0.000 1.024 368 T CB 1.744 70.592 68.868 -0.034 0.000 1.349 368 T HN 0.473 nan 8.240 nan 0.000 0.525 369 D N -0.590 119.757 120.400 -0.088 0.000 2.547 369 D HA 0.337 4.977 4.640 0.000 0.000 0.231 369 D C 1.068 177.320 176.300 -0.080 0.000 1.099 369 D CA -0.574 53.381 54.000 -0.075 0.000 0.901 369 D CB 1.417 42.165 40.800 -0.087 0.000 1.478 369 D HN 0.725 nan 8.370 nan 0.000 0.471 370 G N 0.187 108.955 108.800 -0.054 0.000 2.470 370 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 370 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 370 G C 1.296 176.160 174.900 -0.059 0.000 1.121 370 G CA 0.967 46.040 45.100 -0.046 0.000 0.766 370 G HN 0.607 nan 8.290 nan 0.000 0.553 371 G N 0.800 109.552 108.800 -0.079 0.000 2.421 371 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 371 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 371 G C 1.949 176.785 174.900 -0.107 0.000 1.171 371 G CA 0.711 45.763 45.100 -0.080 0.000 0.775 371 G HN 0.476 nan 8.290 nan 0.000 0.543 372 R N 0.443 120.809 120.500 -0.223 0.000 2.093 372 R HA 0.207 4.547 4.340 0.000 0.000 0.224 372 R C 2.955 179.177 176.300 -0.129 0.000 1.101 372 R CA 0.857 56.728 56.100 -0.382 0.000 0.979 372 R CB -0.322 29.356 30.300 -1.037 0.000 0.877 372 R HN 0.322 nan 8.270 nan 0.000 0.441 373 A N 2.355 125.118 122.820 -0.095 0.000 1.972 373 A HA -0.209 4.111 4.320 0.000 0.000 0.219 373 A C 2.059 179.660 177.584 0.027 0.000 1.169 373 A CA 1.599 53.633 52.037 -0.004 0.000 0.635 373 A CB -0.376 18.619 19.000 -0.008 0.000 0.810 373 A HN 0.551 nan 8.150 nan 0.000 0.446 374 E N -0.579 119.628 120.200 0.012 0.000 2.208 374 E HA -0.163 4.187 4.350 0.000 0.000 0.193 374 E C 1.506 178.133 176.600 0.044 0.000 0.988 374 E CA 0.962 57.375 56.400 0.022 0.000 0.828 374 E CB -0.124 29.582 29.700 0.009 0.000 0.763 374 E HN 0.295 nan 8.360 nan 0.000 0.478 375 K N 0.937 121.379 120.400 0.070 0.000 2.103 375 K HA 0.001 4.322 4.320 0.000 0.000 0.204 375 K C 2.258 178.918 176.600 0.099 0.000 1.052 375 K CA 0.901 57.245 56.287 0.094 0.000 0.945 375 K CB -0.244 32.343 32.500 0.145 0.000 0.722 375 K HN 0.126 nan 8.250 nan 0.000 0.443 376 V N 1.840 121.834 119.914 0.133 0.000 2.323 376 V HA -0.164 3.956 4.120 0.000 0.000 0.244 376 V C 2.432 178.565 176.094 0.065 0.000 1.041 376 V CA 1.266 63.629 62.300 0.105 0.000 1.025 376 V CB -0.513 31.398 31.823 0.146 0.000 0.656 376 V HN 0.129 nan 8.190 nan 0.000 0.451 377 L N -0.016 121.244 121.223 0.061 0.000 2.131 377 L HA -0.189 4.152 4.340 0.000 0.000 0.210 377 L C 2.597 179.487 176.870 0.034 0.000 1.092 377 L CA 1.768 56.635 54.840 0.046 0.000 0.759 377 L CB -0.546 41.539 42.059 0.042 0.000 0.903 377 L HN 0.432 nan 8.230 nan 0.000 0.435 378 E N 0.548 120.770 120.200 0.036 0.000 2.077 378 E HA -0.245 4.105 4.350 0.000 0.000 0.193 378 E C 2.233 178.846 176.600 0.022 0.000 0.989 378 E CA 1.170 57.587 56.400 0.028 0.000 0.800 378 E CB 0.010 29.729 29.700 0.031 0.000 0.746 378 E HN 0.468 nan 8.360 nan 0.000 0.452 379 A N 0.158 122.992 122.820 0.024 0.000 2.019 379 A HA -0.153 4.167 4.320 0.000 0.000 0.219 379 A C 2.108 179.697 177.584 0.008 0.000 1.164 379 A CA 1.184 53.230 52.037 0.015 0.000 0.644 379 A CB -0.429 18.580 19.000 0.014 0.000 0.805 379 A HN 0.465 nan 8.150 nan 0.000 0.449 380 C N -0.273 119.032 119.300 0.008 0.000 2.625 380 C HA 0.390 4.850 4.460 0.000 0.000 0.285 380 C C 1.363 176.338 174.990 -0.026 0.000 1.279 380 C CA 0.337 59.350 59.018 -0.008 0.000 1.698 380 C CB -1.600 26.140 27.740 -0.000 0.000 1.821 380 C HN 0.625 nan 8.230 nan 0.000 0.600 381 S N 0.252 115.946 115.700 -0.010 0.000 3.490 381 S HA -0.180 4.290 4.470 0.000 0.000 0.301 381 S C -0.049 174.547 174.600 -0.007 0.000 1.233 381 S CA 0.611 58.805 58.200 -0.009 0.000 0.914 381 S CB -1.524 61.663 63.200 -0.021 0.000 1.047 381 S HN 0.759 nan 8.310 nan 0.000 0.602 382 I N 1.565 122.136 120.570 0.002 0.000 2.330 382 I HA 0.559 4.729 4.170 0.000 0.000 0.286 382 I C 0.399 176.533 176.117 0.029 0.000 1.025 382 I CA -0.358 60.953 61.300 0.018 0.000 1.197 382 I CB 1.336 39.352 38.000 0.027 0.000 1.358 382 I HN 0.316 nan 8.210 nan 0.000 0.467 383 A N 6.370 129.211 122.820 0.034 0.000 2.310 383 A HA 0.821 5.142 4.320 0.000 0.000 0.299 383 A C -0.136 177.469 177.584 0.036 0.000 1.147 383 A CA -0.304 51.753 52.037 0.033 0.000 0.818 383 A CB 0.805 19.825 19.000 0.033 0.000 1.096 383 A HN 1.005 nan 8.150 nan 0.000 0.495 384 C N 0.779 120.096 119.300 0.029 0.000 3.209 384 C HA 0.781 5.241 4.460 0.000 0.000 0.353 384 C C -1.435 173.566 174.990 0.018 0.000 1.436 384 C CA -0.652 58.381 59.018 0.025 0.000 1.186 384 C CB 1.112 28.865 27.740 0.021 0.000 1.550 384 C HN 1.160 nan 8.230 nan 0.000 0.435 385 N N 0.147 118.853 118.700 0.010 0.000 2.416 385 N HA 0.446 5.186 4.740 0.000 0.000 0.276 385 N C -1.529 173.975 175.510 -0.010 0.000 1.261 385 N CA -0.585 52.467 53.050 0.003 0.000 0.790 385 N CB 1.956 40.447 38.487 0.007 0.000 1.554 385 N HN 1.056 nan 8.380 nan 0.000 0.481 386 K N 0.235 120.626 120.400 -0.016 0.000 2.168 386 K HA 0.358 4.678 4.320 0.000 0.000 0.258 386 K C -0.895 175.685 176.600 -0.033 0.000 1.010 386 K CA -0.424 55.847 56.287 -0.026 0.000 0.929 386 K CB 0.660 33.142 32.500 -0.030 0.000 0.998 386 K HN 0.715 nan 8.250 nan 0.000 0.479 387 N N -0.029 118.648 118.700 -0.038 0.000 2.555 387 N HA 0.094 4.834 4.740 0.000 0.000 0.265 387 N C -1.763 173.722 175.510 -0.042 0.000 1.135 387 N CA -0.618 52.405 53.050 -0.045 0.000 0.925 387 N CB 1.870 40.329 38.487 -0.047 0.000 1.662 387 N HN 0.816 nan 8.380 nan 0.000 0.489 388 T N -0.191 114.336 114.554 -0.046 0.000 2.913 388 T HA 0.394 4.744 4.350 0.000 0.000 0.297 388 T C 0.217 174.898 174.700 -0.032 0.000 1.029 388 T CA -0.355 61.722 62.100 -0.038 0.000 1.104 388 T CB 0.068 68.912 68.868 -0.039 0.000 0.964 388 T HN 0.420 nan 8.240 nan 0.000 0.532 389 C N 4.580 123.866 119.300 -0.024 0.000 2.364 389 C HA 0.403 4.863 4.460 0.000 0.000 0.356 389 C C -0.597 174.385 174.990 -0.013 0.000 1.201 389 C CA -1.200 57.807 59.018 -0.018 0.000 2.227 389 C CB 0.900 28.632 27.740 -0.013 0.000 2.387 389 C HN 0.722 nan 8.230 nan 0.000 0.546 390 P HA -0.146 nan 4.420 nan 0.000 0.218 390 P C 1.451 178.751 177.300 -0.000 0.000 1.152 390 P CA 2.147 65.247 63.100 0.000 0.000 0.857 390 P CB 0.081 31.791 31.700 0.016 0.000 0.787 391 G N -0.583 108.217 108.800 0.000 0.000 2.616 391 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 391 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 391 G C -0.201 174.697 174.900 -0.005 0.000 1.284 391 G CA 0.352 45.452 45.100 0.000 0.000 0.823 391 G HN 0.145 nan 8.290 nan 0.000 0.569 392 D N -0.109 120.286 120.400 -0.008 0.000 7.686 392 D HA -0.089 4.551 4.640 0.000 0.000 0.091 392 D C 0.783 177.077 176.300 -0.009 0.000 1.019 392 D CA 0.702 54.695 54.000 -0.011 0.000 0.815 392 D CB 0.294 41.085 40.800 -0.016 0.000 1.611 392 D HN 0.158 nan 8.370 nan 0.000 0.915 393 K N 0.486 120.881 120.400 -0.008 0.000 2.417 393 K HA 0.234 4.554 4.320 0.000 0.000 0.196 393 K C -0.026 176.570 176.600 -0.006 0.000 1.023 393 K CA -0.096 56.187 56.287 -0.006 0.000 1.122 393 K CB 0.782 33.279 32.500 -0.005 0.000 0.850 393 K HN 0.244 nan 8.250 nan 0.000 0.521 394 S N -1.194 114.500 115.700 -0.009 0.000 2.543 394 S HA 0.618 5.088 4.470 0.000 0.000 0.271 394 S C -0.208 174.385 174.600 -0.011 0.000 1.148 394 S CA -0.464 57.731 58.200 -0.008 0.000 0.914 394 S CB 1.377 64.571 63.200 -0.010 0.000 1.096 394 S HN 0.055 nan 8.310 nan 0.000 0.471 395 A N 4.075 126.892 122.820 -0.006 0.000 2.178 395 A HA 0.282 4.602 4.320 0.000 0.000 0.211 395 A C 1.280 178.857 177.584 -0.012 0.000 1.157 395 A CA 0.308 52.339 52.037 -0.009 0.000 0.780 395 A CB -0.199 18.804 19.000 0.005 0.000 0.828 395 A HN 0.698 nan 8.150 nan 0.000 0.476 396 L N -1.036 120.181 121.223 -0.010 0.000 2.558 396 L HA 0.235 4.575 4.340 0.000 0.000 0.225 396 L C 1.319 178.175 176.870 -0.023 0.000 1.128 396 L CA 0.935 55.768 54.840 -0.012 0.000 0.868 396 L CB -0.691 41.364 42.059 -0.006 0.000 1.006 396 L HN 0.487 nan 8.230 nan 0.000 0.454 397 R N 1.458 121.941 120.500 -0.027 0.000 2.638 397 R HA 0.225 4.565 4.340 0.000 0.000 0.261 397 R C -2.533 173.744 176.300 -0.038 0.000 1.515 397 R CA -1.225 54.852 56.100 -0.038 0.000 1.623 397 R CB 0.961 31.239 30.300 -0.037 0.000 1.347 397 R HN -0.104 nan 8.270 nan 0.000 0.705 398 P HA 0.013 nan 4.420 nan 0.000 0.264 398 P C -0.005 177.272 177.300 -0.037 0.000 1.193 398 P CA 0.354 63.432 63.100 -0.036 0.000 0.763 398 P CB 1.629 33.306 31.700 -0.039 0.000 0.810 399 S N 1.588 117.270 115.700 -0.029 0.000 2.436 399 S HA 0.086 4.556 4.470 0.000 0.000 0.228 399 S C 1.262 175.851 174.600 -0.018 0.000 1.014 399 S CA 0.844 59.030 58.200 -0.023 0.000 0.950 399 S CB -0.102 63.089 63.200 -0.016 0.000 0.784 399 S HN 0.751 nan 8.310 nan 0.000 0.504 400 G N 0.218 109.005 108.800 -0.023 0.000 2.552 400 G HA2 0.688 4.648 3.960 0.000 0.000 0.324 400 G HA3 0.688 4.648 3.960 0.000 0.000 0.324 400 G C -1.306 173.577 174.900 -0.028 0.000 1.217 400 G CA -0.647 44.441 45.100 -0.022 0.000 0.989 400 G HN 0.254 nan 8.290 nan 0.000 0.490 401 L N 0.409 121.614 121.223 -0.030 0.000 2.356 401 L HA 0.492 4.832 4.340 0.000 0.000 0.277 401 L C 0.217 177.062 176.870 -0.041 0.000 0.996 401 L CA -0.778 54.042 54.840 -0.033 0.000 0.822 401 L CB 2.136 44.173 42.059 -0.037 0.000 1.256 401 L HN 0.469 nan 8.230 nan 0.000 0.413 402 R N 4.343 124.821 120.500 -0.037 0.000 2.297 402 R HA 0.694 5.034 4.340 0.000 0.000 0.308 402 R C -1.516 174.764 176.300 -0.032 0.000 1.029 402 R CA -0.415 55.657 56.100 -0.046 0.000 0.929 402 R CB 0.779 31.053 30.300 -0.043 0.000 1.046 402 R HN 0.558 nan 8.270 nan 0.000 0.461 403 L N 3.358 124.553 121.223 -0.046 0.000 2.410 403 L HA 0.600 4.940 4.340 0.000 0.000 0.270 403 L C 0.142 176.989 176.870 -0.037 0.000 0.983 403 L CA -0.965 53.863 54.840 -0.019 0.000 0.822 403 L CB 2.307 44.357 42.059 -0.015 0.000 1.285 403 L HN 0.792 nan 8.230 nan 0.000 0.409 404 G N -0.506 108.301 108.800 0.013 0.000 2.498 404 G HA2 0.528 4.488 3.960 0.000 0.000 0.312 404 G HA3 0.528 4.488 3.960 0.000 0.000 0.312 404 G C 0.324 175.278 174.900 0.091 0.000 1.230 404 G CA 0.020 45.126 45.100 0.010 0.000 0.968 404 G HN 0.610 nan 8.290 nan 0.000 0.481 405 T N -2.278 112.319 114.554 0.073 0.000 2.985 405 T HA 0.253 4.603 4.350 0.000 0.000 0.254 405 T C -0.832 173.974 174.700 0.177 0.000 1.021 405 T CA 0.036 62.209 62.100 0.122 0.000 0.957 405 T CB 0.318 69.044 68.868 -0.237 0.000 1.047 405 T HN 0.234 nan 8.240 nan 0.000 0.511 406 P HA -0.131 nan 4.420 nan 0.000 0.215 406 P C 1.907 179.360 177.300 0.255 0.000 1.163 406 P CA 2.070 65.270 63.100 0.167 0.000 0.894 406 P CB -0.339 31.445 31.700 0.141 0.000 0.791 407 A N -0.736 122.183 122.820 0.165 0.000 1.851 407 A HA -0.204 4.116 4.320 0.000 0.000 0.216 407 A C 2.297 180.067 177.584 0.310 0.000 1.195 407 A CA 1.779 53.888 52.037 0.120 0.000 0.622 407 A CB -1.729 17.223 19.000 -0.081 0.000 0.831 407 A HN 0.104 nan 8.150 nan 0.000 0.444 408 L N -0.625 120.752 121.223 0.255 0.000 2.131 408 L HA -0.159 4.181 4.340 0.000 0.000 0.210 408 L C 2.691 179.668 176.870 0.178 0.000 1.092 408 L CA 1.673 56.605 54.840 0.155 0.000 0.759 408 L CB -0.746 41.315 42.059 0.003 0.000 0.903 408 L HN 0.396 nan 8.230 nan 0.000 0.435 409 T N -1.389 113.366 114.554 0.335 0.000 2.867 409 T HA -0.134 4.216 4.350 0.000 0.000 0.268 409 T C 2.075 177.009 174.700 0.390 0.000 1.057 409 T CA 1.406 63.711 62.100 0.342 0.000 1.136 409 T CB -0.016 68.998 68.868 0.243 0.000 0.874 409 T HN 0.247 nan 8.240 nan 0.000 0.466 410 S N 0.910 116.869 115.700 0.431 0.000 2.447 410 S HA 0.015 4.485 4.470 0.000 0.000 0.233 410 S C 1.888 176.582 174.600 0.158 0.000 1.006 410 S CA 0.630 58.985 58.200 0.258 0.000 0.957 410 S CB -0.090 63.260 63.200 0.251 0.000 0.773 410 S HN 0.464 nan 8.310 nan 0.000 0.507 411 R N 0.194 120.779 120.500 0.143 0.000 2.310 411 R HA 0.179 4.519 4.340 0.000 0.000 0.202 411 R C 1.437 177.789 176.300 0.087 0.000 0.933 411 R CA 0.562 56.681 56.100 0.031 0.000 1.054 411 R CB 0.093 30.355 30.300 -0.064 0.000 0.985 411 R HN 0.436 nan 8.270 nan 0.000 0.489 412 G N 0.569 109.441 108.800 0.120 0.000 2.176 412 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 412 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 412 G C 0.146 175.150 174.900 0.173 0.000 0.986 412 G CA -0.574 44.632 45.100 0.177 0.000 0.643 412 G HN 0.063 nan 8.290 nan 0.000 0.522 413 L N 0.498 121.707 121.223 -0.023 0.000 2.483 413 L HA 0.454 4.794 4.340 0.000 0.000 0.276 413 L C 1.156 178.160 176.870 0.222 0.000 1.213 413 L CA 0.737 55.541 54.840 -0.060 0.000 0.843 413 L CB 0.466 42.270 42.059 -0.425 0.000 1.107 413 L HN 0.195 nan 8.230 nan 0.000 0.487 414 L N 1.128 122.511 121.223 0.266 0.000 2.230 414 L HA 0.303 4.643 4.340 0.000 0.000 0.255 414 L C 1.187 178.250 176.870 0.321 0.000 1.039 414 L CA -0.808 54.191 54.840 0.265 0.000 0.846 414 L CB 1.104 43.277 42.059 0.190 0.000 1.419 414 L HN 0.434 nan 8.230 nan 0.000 0.435 415 E N 0.216 120.545 120.200 0.215 0.000 2.108 415 E HA -0.291 4.059 4.350 0.000 0.000 0.203 415 E C 1.712 178.436 176.600 0.207 0.000 1.022 415 E CA 1.971 58.483 56.400 0.186 0.000 0.823 415 E CB -0.109 29.647 29.700 0.093 0.000 0.744 415 E HN 0.392 nan 8.360 nan 0.000 0.456 416 K N 0.405 120.907 120.400 0.170 0.000 2.147 416 K HA -0.184 4.136 4.320 0.000 0.000 0.205 416 K C 1.295 177.999 176.600 0.173 0.000 1.049 416 K CA 1.559 57.932 56.287 0.143 0.000 0.936 416 K CB 0.077 32.647 32.500 0.116 0.000 0.722 416 K HN 0.109 nan 8.250 nan 0.000 0.446 417 D N -0.028 120.518 120.400 0.244 0.000 2.117 417 D HA -0.146 4.494 4.640 0.000 0.000 0.198 417 D C 1.675 178.075 176.300 0.166 0.000 0.982 417 D CA 1.080 55.260 54.000 0.299 0.000 0.828 417 D CB -0.188 40.795 40.800 0.305 0.000 0.967 417 D HN 0.204 nan 8.370 nan 0.000 0.464 418 F N 1.536 121.573 119.950 0.145 0.000 2.365 418 F HA -0.063 4.464 4.527 0.000 0.000 0.300 418 F C 2.541 178.380 175.800 0.066 0.000 1.090 418 F CA 0.808 58.869 58.000 0.101 0.000 1.408 418 F CB -0.056 38.980 39.000 0.061 0.000 1.060 418 F HN -0.071 nan 8.300 nan 0.000 0.534 419 Q N -0.281 119.644 119.800 0.208 0.000 2.172 419 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 419 Q C 2.120 178.185 176.000 0.108 0.000 0.964 419 Q CA 1.058 56.950 55.803 0.150 0.000 0.855 419 Q CB -0.167 28.639 28.738 0.114 0.000 0.918 419 Q HN 0.352 nan 8.270 nan 0.000 0.444 420 K N 0.566 120.928 120.400 -0.065 0.000 2.097 420 K HA -0.092 4.228 4.320 0.000 0.000 0.205 420 K C 1.927 178.287 176.600 -0.400 0.000 1.050 420 K CA 0.701 56.766 56.287 -0.370 0.000 0.938 420 K CB 0.183 32.328 32.500 -0.592 0.000 0.718 420 K HN -0.014 nan 8.250 nan 0.000 0.442 421 V N 1.188 121.043 119.914 -0.098 0.000 2.407 421 V HA -0.231 3.889 4.120 0.000 0.000 0.248 421 V C 2.331 178.497 176.094 0.121 0.000 1.055 421 V CA 1.933 64.309 62.300 0.127 0.000 1.049 421 V CB -0.592 31.293 31.823 0.103 0.000 0.662 421 V HN 0.457 nan 8.190 nan 0.000 0.455 422 A N -0.756 122.117 122.820 0.087 0.000 1.940 422 A HA -0.272 4.048 4.320 0.000 0.000 0.219 422 A C 1.984 179.545 177.584 -0.039 0.000 1.176 422 A CA 2.195 54.242 52.037 0.018 0.000 0.631 422 A CB -0.737 18.259 19.000 -0.007 0.000 0.814 422 A HN 0.688 nan 8.150 nan 0.000 0.446 423 H N -2.057 116.962 119.070 -0.084 0.000 2.395 423 H HA 0.034 4.590 4.556 0.000 0.000 0.299 423 H C 1.616 176.940 175.328 -0.006 0.000 1.070 423 H CA 1.735 57.741 56.048 -0.071 0.000 1.356 423 H CB -0.221 29.394 29.762 -0.246 0.000 1.401 423 H HN 0.517 nan 8.280 nan 0.000 0.524 424 F N 0.192 120.207 119.950 0.109 0.000 2.113 424 F HA -0.109 4.418 4.527 0.000 0.000 0.297 424 F C 2.265 178.099 175.800 0.056 0.000 1.103 424 F CA 0.874 58.909 58.000 0.058 0.000 1.248 424 F CB -0.741 38.270 39.000 0.018 0.000 0.999 424 F HN 0.120 nan 8.300 nan 0.000 0.475 425 I N -0.832 119.880 120.570 0.237 0.000 2.208 425 I HA -0.345 3.825 4.170 0.000 0.000 0.245 425 I C 2.535 178.719 176.117 0.113 0.000 1.097 425 I CA 1.718 63.087 61.300 0.114 0.000 1.363 425 I CB -0.605 37.405 38.000 0.017 0.000 1.051 425 I HN 0.163 nan 8.210 nan 0.000 0.413 426 H N 1.717 120.795 119.070 0.014 0.000 2.293 426 H HA -0.102 4.454 4.556 0.000 0.000 0.300 426 H C 2.352 177.754 175.328 0.124 0.000 1.082 426 H CA 1.683 57.786 56.048 0.091 0.000 1.308 426 H CB -0.019 29.780 29.762 0.062 0.000 1.375 426 H HN 0.045 nan 8.280 nan 0.000 0.495 427 R N -0.256 120.272 120.500 0.047 0.000 2.096 427 R HA -0.117 4.223 4.340 0.000 0.000 0.240 427 R C 2.587 178.899 176.300 0.021 0.000 1.139 427 R CA 1.176 57.275 56.100 -0.002 0.000 0.952 427 R CB -1.223 29.152 30.300 0.126 0.000 0.854 427 R HN 0.532 nan 8.270 nan 0.000 0.436 428 G N 1.850 110.697 108.800 0.077 0.000 2.446 428 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 428 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 428 G C 1.480 176.421 174.900 0.068 0.000 1.168 428 G CA 0.477 45.621 45.100 0.073 0.000 0.771 428 G HN 0.111 nan 8.290 nan 0.000 0.551 429 I N 1.336 121.955 120.570 0.082 0.000 2.208 429 I HA -0.128 4.042 4.170 0.000 0.000 0.245 429 I C 2.589 178.751 176.117 0.075 0.000 1.097 429 I CA 1.107 62.475 61.300 0.113 0.000 1.363 429 I CB -1.269 36.880 38.000 0.249 0.000 1.051 429 I HN 0.374 nan 8.210 nan 0.000 0.413 430 E N 0.505 120.703 120.200 -0.005 0.000 2.077 430 E HA -0.242 4.109 4.350 0.000 0.000 0.193 430 E C 2.196 178.808 176.600 0.021 0.000 0.989 430 E CA 0.977 57.356 56.400 -0.036 0.000 0.800 430 E CB -0.240 29.373 29.700 -0.144 0.000 0.746 430 E HN 0.258 nan 8.360 nan 0.000 0.452 431 L N 1.400 122.642 121.223 0.033 0.000 2.027 431 L HA -0.157 4.183 4.340 0.000 0.000 0.206 431 L C 2.617 179.522 176.870 0.059 0.000 1.074 431 L CA 2.513 57.383 54.840 0.050 0.000 0.745 431 L CB -1.123 40.967 42.059 0.052 0.000 0.898 431 L HN 0.197 nan 8.230 nan 0.000 0.433 432 T N -3.439 111.185 114.554 0.117 0.000 2.788 432 T HA -0.159 4.191 4.350 0.000 0.000 0.268 432 T C 1.883 176.731 174.700 0.246 0.000 1.044 432 T CA 1.683 63.940 62.100 0.262 0.000 1.139 432 T CB -1.050 67.942 68.868 0.206 0.000 0.867 432 T HN 0.145 nan 8.240 nan 0.000 0.454 433 V N 1.715 121.703 119.914 0.122 0.000 2.343 433 V HA -0.193 3.928 4.120 0.000 0.000 0.247 433 V C 2.978 179.132 176.094 0.099 0.000 1.051 433 V CA 2.089 64.444 62.300 0.092 0.000 1.036 433 V CB -0.861 30.997 31.823 0.058 0.000 0.654 433 V HN 0.560 nan 8.190 nan 0.000 0.451 434 Q N -0.345 119.500 119.800 0.076 0.000 2.030 434 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 434 Q C 2.221 178.224 176.000 0.005 0.000 0.986 434 Q CA 2.065 57.913 55.803 0.076 0.000 0.843 434 Q CB -0.310 28.508 28.738 0.134 0.000 0.904 434 Q HN 0.593 nan 8.270 nan 0.000 0.420 435 I N 0.537 120.985 120.570 -0.204 0.000 2.530 435 I HA -0.306 3.864 4.170 0.000 0.000 0.257 435 I C 2.500 178.627 176.117 0.015 0.000 1.179 435 I CA 1.115 62.178 61.300 -0.395 0.000 1.440 435 I CB -0.326 37.236 38.000 -0.731 0.000 1.087 435 I HN 0.326 nan 8.210 nan 0.000 0.440 436 Q N 0.723 120.663 119.800 0.232 0.000 2.245 436 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 436 Q C 1.403 177.476 176.000 0.122 0.000 0.955 436 Q CA 1.095 57.045 55.803 0.244 0.000 0.870 436 Q CB 0.254 29.095 28.738 0.171 0.000 0.945 436 Q HN 0.498 nan 8.270 nan 0.000 0.461 437 D N 0.271 120.728 120.400 0.095 0.000 2.289 437 D HA -0.082 4.558 4.640 0.000 0.000 0.207 437 D C 0.645 176.989 176.300 0.075 0.000 0.966 437 D CA 0.751 54.795 54.000 0.074 0.000 0.868 437 D CB 0.122 40.963 40.800 0.068 0.000 0.943 437 D HN 0.275 nan 8.370 nan 0.000 0.514 438 D N -0.503 119.951 120.400 0.089 0.000 2.289 438 D HA -0.051 4.589 4.640 0.000 0.000 0.207 438 D C 1.808 178.149 176.300 0.067 0.000 0.966 438 D CA 0.725 54.779 54.000 0.090 0.000 0.868 438 D CB 0.225 41.113 40.800 0.147 0.000 0.943 438 D HN 0.004 nan 8.370 nan 0.000 0.514 439 T N -1.120 113.478 114.554 0.073 0.000 3.054 439 T HA 0.338 4.688 4.350 0.000 0.000 0.259 439 T C 0.690 175.427 174.700 0.062 0.000 1.092 439 T CA 0.876 63.019 62.100 0.073 0.000 1.121 439 T CB -0.121 68.819 68.868 0.119 0.000 0.912 439 T HN 0.298 nan 8.240 nan 0.000 0.489 440 G N 1.124 109.959 108.800 0.059 0.000 2.788 440 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 440 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 440 G C -1.940 172.984 174.900 0.040 0.000 1.147 440 G CA -0.556 44.570 45.100 0.043 0.000 0.755 440 G HN 0.063 nan 8.290 nan 0.000 0.634 441 P HA -0.115 nan 4.420 nan 0.000 0.218 441 P C 0.864 178.173 177.300 0.015 0.000 1.147 441 P CA 1.856 64.968 63.100 0.020 0.000 0.827 441 P CB 0.047 31.756 31.700 0.014 0.000 0.778 442 R N -0.760 119.751 120.500 0.019 0.000 2.476 442 R HA 0.784 5.124 4.340 0.000 0.000 0.305 442 R C -1.467 174.848 176.300 0.025 0.000 0.965 442 R CA -0.925 55.184 56.100 0.016 0.000 0.867 442 R CB 1.764 32.071 30.300 0.012 0.000 1.176 442 R HN -0.141 nan 8.270 nan 0.000 0.447 443 A N 1.973 124.809 122.820 0.027 0.000 2.583 443 A HA 0.372 4.692 4.320 0.000 0.000 0.298 443 A C -0.274 177.333 177.584 0.040 0.000 1.055 443 A CA -0.601 51.461 52.037 0.042 0.000 0.714 443 A CB 1.279 20.320 19.000 0.067 0.000 1.277 443 A HN 0.890 nan 8.150 nan 0.000 0.406 444 T N -0.076 114.502 114.554 0.041 0.000 2.680 444 T HA 0.318 4.668 4.350 0.000 0.000 0.314 444 T C 1.181 175.918 174.700 0.061 0.000 1.045 444 T CA 0.536 62.658 62.100 0.036 0.000 1.025 444 T CB 0.263 69.150 68.868 0.033 0.000 1.000 444 T HN 1.421 nan 8.240 nan 0.000 0.535 445 L N 0.829 122.080 121.223 0.047 0.000 2.109 445 L HA 0.084 4.424 4.340 0.000 0.000 0.207 445 L C 2.493 179.441 176.870 0.129 0.000 1.086 445 L CA 1.954 56.838 54.840 0.073 0.000 0.760 445 L CB -1.061 41.015 42.059 0.027 0.000 0.910 445 L HN 0.932 nan 8.230 nan 0.000 0.437 446 K N -0.745 119.704 120.400 0.082 0.000 2.209 446 K HA -0.134 4.186 4.320 0.000 0.000 0.204 446 K C 1.659 178.302 176.600 0.072 0.000 1.048 446 K CA 1.713 58.042 56.287 0.070 0.000 0.940 446 K CB -0.507 32.019 32.500 0.043 0.000 0.729 446 K HN 0.458 nan 8.250 nan 0.000 0.451 447 E N 0.012 120.263 120.200 0.084 0.000 2.028 447 E HA -0.116 4.234 4.350 0.000 0.000 0.190 447 E C 1.718 178.367 176.600 0.082 0.000 0.984 447 E CA 1.058 57.500 56.400 0.070 0.000 0.800 447 E CB -0.303 29.440 29.700 0.073 0.000 0.758 447 E HN 0.327 nan 8.360 nan 0.000 0.448 448 F N 2.987 122.930 119.950 -0.012 0.000 2.087 448 F HA -0.319 4.208 4.527 0.000 0.000 0.299 448 F C 2.181 177.964 175.800 -0.028 0.000 1.100 448 F CA 2.317 60.303 58.000 -0.024 0.000 1.226 448 F CB -0.114 38.871 39.000 -0.025 0.000 0.983 448 F HN -0.121 nan 8.300 nan 0.000 0.479 449 K N -0.136 120.289 120.400 0.041 0.000 2.097 449 K HA -0.169 4.151 4.320 0.000 0.000 0.205 449 K C 1.797 178.329 176.600 -0.114 0.000 1.050 449 K CA 1.831 58.082 56.287 -0.060 0.000 0.938 449 K CB -0.747 31.791 32.500 0.063 0.000 0.718 449 K HN 0.384 nan 8.250 nan 0.000 0.442 450 E N 1.138 121.300 120.200 -0.063 0.000 2.051 450 E HA -0.187 4.163 4.350 0.000 0.000 0.192 450 E C 1.990 178.540 176.600 -0.084 0.000 0.991 450 E CA 1.228 57.597 56.400 -0.051 0.000 0.799 450 E CB -0.002 29.687 29.700 -0.018 0.000 0.748 450 E HN 0.162 nan 8.360 nan 0.000 0.449 451 K N 0.913 121.235 120.400 -0.131 0.000 2.211 451 K HA -0.117 4.203 4.320 0.000 0.000 0.203 451 K C 1.888 178.376 176.600 -0.186 0.000 1.050 451 K CA 0.436 56.645 56.287 -0.131 0.000 0.945 451 K CB -0.144 32.268 32.500 -0.147 0.000 0.732 451 K HN 0.050 nan 8.250 nan 0.000 0.451 452 L N -0.345 120.681 121.223 -0.329 0.000 2.072 452 L HA 0.125 4.465 4.340 0.000 0.000 0.205 452 L C 1.837 178.631 176.870 -0.125 0.000 1.079 452 L CA 2.079 56.729 54.840 -0.318 0.000 0.752 452 L CB -0.683 41.111 42.059 -0.442 0.000 0.906 452 L HN 0.102 nan 8.230 nan 0.000 0.436 453 A N -1.043 121.718 122.820 -0.098 0.000 2.178 453 A HA 0.397 4.717 4.320 0.000 0.000 0.211 453 A C 1.603 179.172 177.584 -0.025 0.000 1.157 453 A CA 0.498 52.508 52.037 -0.045 0.000 0.780 453 A CB -0.659 18.319 19.000 -0.037 0.000 0.828 453 A HN 0.476 nan 8.150 nan 0.000 0.476 454 G N -0.186 108.598 108.800 -0.026 0.000 4.975 454 G HA2 0.463 4.423 3.960 0.000 0.000 0.312 454 G HA3 0.463 4.423 3.960 0.000 0.000 0.312 454 G C -1.037 173.867 174.900 0.006 0.000 1.425 454 G CA 0.024 45.119 45.100 -0.010 0.000 1.076 454 G HN 0.170 nan 8.290 nan 0.000 0.586 455 D N 0.145 120.556 120.400 0.020 0.000 2.937 455 D HA 0.092 4.732 4.640 0.000 0.000 0.215 455 D C 0.520 176.817 176.300 -0.005 0.000 1.274 455 D CA -0.412 53.601 54.000 0.022 0.000 0.869 455 D CB 1.845 42.712 40.800 0.111 0.000 1.675 455 D HN -0.004 nan 8.370 nan 0.000 0.538 456 E N 2.605 122.782 120.200 -0.038 0.000 2.005 456 E HA -0.195 4.155 4.350 0.000 0.000 0.198 456 E C 1.697 178.255 176.600 -0.070 0.000 1.010 456 E CA 1.266 57.639 56.400 -0.044 0.000 0.825 456 E CB -0.103 29.569 29.700 -0.047 0.000 0.769 456 E HN 0.546 nan 8.360 nan 0.000 0.456 457 K N 0.687 120.999 120.400 -0.146 0.000 2.160 457 K HA -0.174 4.147 4.320 0.000 0.000 0.206 457 K C 1.950 178.443 176.600 -0.179 0.000 1.047 457 K CA 1.362 57.528 56.287 -0.201 0.000 0.930 457 K CB -0.611 31.695 32.500 -0.323 0.000 0.720 457 K HN 0.330 nan 8.250 nan 0.000 0.450 458 H N 0.966 120.018 119.070 -0.030 0.000 2.268 458 H HA 0.012 4.568 4.556 0.000 0.000 0.313 458 H C 2.202 177.508 175.328 -0.037 0.000 1.056 458 H CA 1.207 57.231 56.048 -0.040 0.000 1.369 458 H CB -0.613 29.108 29.762 -0.069 0.000 1.422 458 H HN 0.093 nan 8.280 nan 0.000 0.520 459 Q N 1.391 121.248 119.800 0.095 0.000 2.344 459 Q HA -0.201 4.139 4.340 0.000 0.000 0.212 459 Q C 2.320 178.336 176.000 0.028 0.000 0.991 459 Q CA 1.653 57.477 55.803 0.036 0.000 0.897 459 Q CB -0.142 28.605 28.738 0.015 0.000 0.915 459 Q HN 0.275 nan 8.270 nan 0.000 0.438 460 R N -1.164 119.352 120.500 0.025 0.000 2.075 460 R HA 0.027 4.368 4.340 0.000 0.000 0.226 460 R C 2.007 178.322 176.300 0.025 0.000 1.114 460 R CA 1.209 57.316 56.100 0.013 0.000 0.972 460 R CB -0.421 29.875 30.300 -0.006 0.000 0.869 460 R HN 0.278 nan 8.270 nan 0.000 0.437 461 A N 0.254 123.100 122.820 0.044 0.000 1.877 461 A HA -0.112 4.208 4.320 0.000 0.000 0.216 461 A C 2.224 179.836 177.584 0.047 0.000 1.186 461 A CA 1.746 53.817 52.037 0.056 0.000 0.620 461 A CB -0.787 18.273 19.000 0.099 0.000 0.822 461 A HN 0.197 nan 8.150 nan 0.000 0.443 462 V N 0.252 120.192 119.914 0.043 0.000 2.231 462 V HA -0.334 3.786 4.120 0.000 0.000 0.248 462 V C 2.644 178.750 176.094 0.019 0.000 1.054 462 V CA 2.505 64.822 62.300 0.027 0.000 1.015 462 V CB -0.911 30.922 31.823 0.017 0.000 0.638 462 V HN 0.701 nan 8.190 nan 0.000 0.444 463 R N 0.093 120.602 120.500 0.016 0.000 2.140 463 R HA -0.273 4.067 4.340 0.000 0.000 0.250 463 R C 2.226 178.533 176.300 0.013 0.000 1.150 463 R CA 2.074 58.181 56.100 0.011 0.000 0.966 463 R CB -0.505 29.801 30.300 0.010 0.000 0.869 463 R HN 0.532 nan 8.270 nan 0.000 0.445 464 A N 0.919 123.751 122.820 0.020 0.000 1.841 464 A HA -0.162 4.159 4.320 0.000 0.000 0.214 464 A C 2.032 179.634 177.584 0.030 0.000 1.195 464 A CA 1.254 53.307 52.037 0.027 0.000 0.611 464 A CB -0.746 18.274 19.000 0.033 0.000 0.835 464 A HN 0.373 nan 8.150 nan 0.000 0.443 465 L N 0.127 121.370 121.223 0.034 0.000 2.042 465 L HA -0.146 4.194 4.340 0.000 0.000 0.210 465 L C 2.422 179.273 176.870 -0.031 0.000 1.076 465 L CA 2.328 57.187 54.840 0.032 0.000 0.749 465 L CB -0.901 41.188 42.059 0.050 0.000 0.893 465 L HN 0.494 nan 8.230 nan 0.000 0.432 466 R N -0.747 119.738 120.500 -0.026 0.000 2.096 466 R HA -0.226 4.115 4.340 0.000 0.000 0.240 466 R C 2.246 178.515 176.300 -0.052 0.000 1.139 466 R CA 2.137 58.209 56.100 -0.046 0.000 0.952 466 R CB -0.256 30.032 30.300 -0.020 0.000 0.854 466 R HN 0.579 nan 8.270 nan 0.000 0.436 467 Q N 0.015 119.803 119.800 -0.020 0.000 2.077 467 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 467 Q C 1.993 177.988 176.000 -0.007 0.000 0.989 467 Q CA 2.156 57.955 55.803 -0.006 0.000 0.853 467 Q CB -0.074 28.671 28.738 0.012 0.000 0.907 467 Q HN 0.537 nan 8.270 nan 0.000 0.418 468 E N -0.168 120.027 120.200 -0.009 0.000 2.150 468 E HA -0.136 4.215 4.350 0.000 0.000 0.193 468 E C 2.090 178.591 176.600 -0.164 0.000 0.985 468 E CA 1.147 57.559 56.400 0.019 0.000 0.814 468 E CB 0.067 29.857 29.700 0.149 0.000 0.752 468 E HN 0.150 nan 8.360 nan 0.000 0.466 469 V N 2.007 121.701 119.914 -0.367 0.000 2.307 469 V HA -0.222 3.898 4.120 0.000 0.000 0.245 469 V C 2.095 178.106 176.094 -0.137 0.000 1.045 469 V CA 1.777 63.772 62.300 -0.509 0.000 1.024 469 V CB -0.441 31.130 31.823 -0.420 0.000 0.651 469 V HN 0.230 nan 8.190 nan 0.000 0.449 470 E N 0.215 120.372 120.200 -0.071 0.000 2.150 470 E HA -0.141 4.209 4.350 0.000 0.000 0.193 470 E C 2.378 178.994 176.600 0.026 0.000 0.985 470 E CA 1.441 57.833 56.400 -0.013 0.000 0.814 470 E CB -0.199 29.493 29.700 -0.013 0.000 0.752 470 E HN 0.540 nan 8.360 nan 0.000 0.466 471 S N 1.049 116.779 115.700 0.050 0.000 2.355 471 S HA -0.127 4.343 4.470 0.000 0.000 0.222 471 S C 1.644 176.333 174.600 0.149 0.000 1.031 471 S CA 0.804 59.054 58.200 0.083 0.000 0.993 471 S CB -0.345 62.912 63.200 0.095 0.000 0.859 471 S HN 0.272 nan 8.310 nan 0.000 0.453 472 F N 2.817 122.803 119.950 0.060 0.000 2.134 472 F HA -0.078 4.450 4.527 0.000 0.000 0.299 472 F C 2.294 178.238 175.800 0.239 0.000 1.097 472 F CA 0.875 58.975 58.000 0.167 0.000 1.264 472 F CB -0.856 38.300 39.000 0.261 0.000 1.001 472 F HN 0.164 nan 8.300 nan 0.000 0.479 473 A N 0.546 123.398 122.820 0.053 0.000 1.902 473 A HA -0.038 4.282 4.320 0.000 0.000 0.217 473 A C 2.405 180.011 177.584 0.037 0.000 1.181 473 A CA 1.727 53.756 52.037 -0.014 0.000 0.623 473 A CB -1.614 17.387 19.000 0.002 0.000 0.818 473 A HN 0.493 nan 8.150 nan 0.000 0.443 474 A N -0.422 122.400 122.820 0.003 0.000 2.125 474 A HA 0.014 4.334 4.320 0.000 0.000 0.219 474 A C 1.958 179.490 177.584 -0.087 0.000 1.156 474 A CA 1.227 53.248 52.037 -0.026 0.000 0.671 474 A CB -0.612 18.375 19.000 -0.022 0.000 0.794 474 A HN 0.500 nan 8.150 nan 0.000 0.459 475 L N -1.666 119.449 121.223 -0.180 0.000 2.362 475 L HA -0.007 4.333 4.340 0.000 0.000 0.219 475 L C -0.022 176.477 176.870 -0.618 0.000 1.134 475 L CA 0.197 54.777 54.840 -0.434 0.000 0.807 475 L CB -0.304 41.365 42.059 -0.651 0.000 0.927 475 L HN 0.336 nan 8.230 nan 0.000 0.447 476 F N -0.344 119.485 119.950 -0.201 0.000 2.507 476 F HA 0.463 4.990 4.527 0.000 0.000 0.327 476 F C -1.755 173.953 175.800 -0.154 0.000 1.068 476 F CA -2.945 54.950 58.000 -0.174 0.000 0.965 476 F CB 0.148 39.022 39.000 -0.210 0.000 1.192 476 F HN -0.265 nan 8.300 nan 0.000 0.476 477 P HA 0.220 nan 4.420 nan 0.000 0.274 477 P C -1.287 175.936 177.300 -0.129 0.000 1.246 477 P CA -0.297 62.773 63.100 -0.049 0.000 0.795 477 P CB 1.636 33.310 31.700 -0.043 0.000 1.006 478 L N 2.764 123.871 121.223 -0.192 0.000 2.388 478 L HA 0.476 4.816 4.340 0.000 0.000 0.267 478 L C -2.490 174.199 176.870 -0.302 0.000 0.995 478 L CA -2.177 52.446 54.840 -0.361 0.000 0.864 478 L CB 0.569 42.456 42.059 -0.286 0.000 1.216 478 L HN 0.195 nan 8.230 nan 0.000 0.430 479 P HA 0.571 nan 4.420 nan 0.000 0.270 479 P C 0.032 177.281 177.300 -0.085 0.000 1.221 479 P CA 0.361 63.371 63.100 -0.149 0.000 0.788 479 P CB 0.519 32.177 31.700 -0.069 0.000 0.904 480 G N -0.866 107.911 108.800 -0.038 0.000 2.316 480 G HA2 -0.044 3.916 3.960 0.000 0.000 0.349 480 G HA3 -0.044 3.916 3.960 0.000 0.000 0.349 480 G C -1.260 173.582 174.900 -0.096 0.000 1.274 480 G CA -1.045 44.049 45.100 -0.011 0.000 1.018 480 G HN 0.553 nan 8.290 nan 0.000 0.486 481 L N 1.717 122.839 121.223 -0.168 0.000 2.485 481 L HA 0.152 4.493 4.340 0.000 0.000 0.275 481 L C -0.358 176.288 176.870 -0.374 0.000 1.207 481 L CA -0.808 53.849 54.840 -0.305 0.000 0.855 481 L CB 0.408 42.172 42.059 -0.492 0.000 1.114 481 L HN 0.520 nan 8.230 nan 0.000 0.485 482 P HA -0.238 nan 4.420 nan 0.000 0.217 482 P C 0.120 177.273 177.300 -0.245 0.000 0.937 482 P CA 1.571 64.548 63.100 -0.205 0.000 1.028 482 P CB 0.045 31.650 31.700 -0.159 0.000 0.735 483 G N -3.205 105.409 108.800 -0.310 0.000 2.659 483 G HA2 0.470 4.430 3.960 0.000 0.000 0.291 483 G HA3 0.470 4.430 3.960 0.000 0.000 0.291 483 G C -0.935 173.812 174.900 -0.256 0.000 1.379 483 G CA -0.613 44.334 45.100 -0.254 0.000 1.254 483 G HN -0.105 nan 8.290 nan 0.000 0.590 484 F N 0.000 119.918 119.950 -0.053 0.000 2.286 484 F HA 0.000 4.527 4.527 0.000 0.000 0.279 484 F CA 0.000 57.937 58.000 -0.105 0.000 1.383 484 F CB 0.000 38.889 39.000 -0.185 0.000 1.145 484 F HN 0.000 nan 8.300 nan 0.000 0.574