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 1rvy_1_A DATA FIRST_RESID 15 DATA SEQUENCE WSSHEQMLAQ PLKDSDAEVY DIIKKESNRQ RVGLELIASE NFASRAVLEA DATA SEQUENCE LGSCLNNKYS QGYPGQRYYG 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 0.000 176.559 176.519 0.066 0.000 1.175 15 W CA 0.000 57.372 57.345 0.045 0.000 1.226 15 W CB 0.000 29.498 29.460 0.064 0.000 1.126 16 S N 1.051 117.132 115.700 0.634 0.000 2.378 16 S HA -0.263 4.208 4.470 0.000 0.000 0.229 16 S C 1.745 176.317 174.600 -0.047 0.000 1.052 16 S CA 3.010 61.321 58.200 0.185 0.000 1.084 16 S CB -0.366 62.926 63.200 0.153 0.000 0.950 16 S HN 0.573 nan 8.310 nan 0.000 0.440 17 S N 0.228 115.736 115.700 -0.320 0.000 2.470 17 S HA 0.032 4.502 4.470 0.000 0.000 0.222 17 S C 1.687 176.210 174.600 -0.128 0.000 1.024 17 S CA 0.342 58.373 58.200 -0.282 0.000 0.931 17 S CB -0.702 62.207 63.200 -0.485 0.000 0.791 17 S HN 0.634 nan 8.310 nan 0.000 0.513 18 H N 1.815 120.833 119.070 -0.085 0.000 2.394 18 H HA -0.153 4.403 4.556 0.000 0.000 0.297 18 H C 1.991 177.329 175.328 0.017 0.000 1.113 18 H CA 2.147 58.213 56.048 0.029 0.000 1.277 18 H CB -0.188 29.679 29.762 0.175 0.000 1.370 18 H HN 0.753 nan 8.280 nan 0.000 0.506 19 E N 0.341 120.596 120.200 0.092 0.000 1.999 19 E HA -0.203 4.147 4.350 0.000 0.000 0.194 19 E C 2.494 179.061 176.600 -0.054 0.000 0.995 19 E CA 1.388 57.808 56.400 0.034 0.000 0.825 19 E CB -0.051 29.687 29.700 0.063 0.000 0.777 19 E HN 0.654 nan 8.360 nan 0.000 0.459 20 Q N 0.248 120.017 119.800 -0.050 0.000 2.224 20 Q HA -0.318 4.022 4.340 0.000 0.000 0.213 20 Q C 2.281 178.225 176.000 -0.094 0.000 0.998 20 Q CA 2.109 57.872 55.803 -0.067 0.000 0.895 20 Q CB -0.791 27.904 28.738 -0.072 0.000 0.926 20 Q HN 0.456 nan 8.270 nan 0.000 0.417 21 M N 1.132 120.651 119.600 -0.136 0.000 2.065 21 M HA -0.173 4.307 4.480 0.000 0.000 0.259 21 M C 2.044 178.260 176.300 -0.140 0.000 1.071 21 M CA 1.667 56.875 55.300 -0.153 0.000 1.109 21 M CB -0.048 32.422 32.600 -0.216 0.000 1.313 21 M HN 0.228 nan 8.290 nan 0.000 0.408 22 L N -0.121 121.000 121.223 -0.171 0.000 2.353 22 L HA -0.107 4.233 4.340 0.000 0.000 0.220 22 L C 2.104 178.933 176.870 -0.069 0.000 1.133 22 L CA 0.784 55.552 54.840 -0.120 0.000 0.798 22 L CB -0.692 41.298 42.059 -0.115 0.000 0.922 22 L HN 0.474 nan 8.230 nan 0.000 0.445 23 A N -1.505 121.277 122.820 -0.062 0.000 2.431 23 A HA 0.089 4.409 4.320 0.000 0.000 0.239 23 A C 0.939 178.498 177.584 -0.041 0.000 1.230 23 A CA -0.280 51.733 52.037 -0.041 0.000 0.928 23 A CB 0.062 19.043 19.000 -0.031 0.000 1.006 23 A HN 0.314 nan 8.150 nan 0.000 0.520 24 Q N 0.908 120.676 119.800 -0.053 0.000 2.421 24 Q HA 0.323 4.663 4.340 0.000 0.000 0.255 24 Q C -2.425 173.550 176.000 -0.042 0.000 1.013 24 Q CA -1.428 54.343 55.803 -0.053 0.000 0.895 24 Q CB 0.539 29.238 28.738 -0.066 0.000 1.271 24 Q HN 0.187 nan 8.270 nan 0.000 0.460 25 P HA 0.018 nan 4.420 nan 0.000 0.276 25 P C -0.083 177.198 177.300 -0.032 0.000 1.252 25 P CA -0.466 62.615 63.100 -0.031 0.000 0.802 25 P CB 0.600 32.274 31.700 -0.043 0.000 1.035 26 L N 2.245 123.475 121.223 0.011 0.000 2.083 26 L HA -0.126 4.214 4.340 0.000 0.000 0.209 26 L C 2.059 178.919 176.870 -0.016 0.000 1.083 26 L CA 1.931 56.798 54.840 0.045 0.000 0.752 26 L CB -0.915 41.229 42.059 0.142 0.000 0.899 26 L HN 0.296 nan 8.230 nan 0.000 0.433 27 K N -0.812 119.488 120.400 -0.166 0.000 2.103 27 K HA -0.199 4.121 4.320 0.000 0.000 0.207 27 K C 1.445 177.836 176.600 -0.349 0.000 1.048 27 K CA 1.947 57.859 56.287 -0.626 0.000 0.930 27 K CB -0.094 31.907 32.500 -0.832 0.000 0.716 27 K HN 0.497 nan 8.250 nan 0.000 0.444 28 D N -0.707 119.576 120.400 -0.195 0.000 2.269 28 D HA -0.079 4.561 4.640 0.000 0.000 0.220 28 D C 1.902 178.148 176.300 -0.089 0.000 0.962 28 D CA 0.730 54.650 54.000 -0.133 0.000 0.884 28 D CB -0.372 40.364 40.800 -0.106 0.000 1.023 28 D HN 0.120 nan 8.370 nan 0.000 0.484 29 S N -0.189 115.469 115.700 -0.071 0.000 2.383 29 S HA -0.162 4.308 4.470 0.000 0.000 0.229 29 S C 0.384 174.964 174.600 -0.033 0.000 1.030 29 S CA 1.203 59.373 58.200 -0.051 0.000 1.002 29 S CB 0.071 63.245 63.200 -0.044 0.000 0.829 29 S HN 0.087 nan 8.310 nan 0.000 0.467 30 D N -0.947 119.442 120.400 -0.018 0.000 2.337 30 D HA 0.498 5.138 4.640 0.000 0.000 0.238 30 D C 0.289 176.615 176.300 0.044 0.000 1.331 30 D CA 0.239 54.245 54.000 0.010 0.000 0.967 30 D CB 0.948 41.761 40.800 0.020 0.000 1.382 30 D HN 0.136 nan 8.370 nan 0.000 0.549 31 A N 2.958 125.793 122.820 0.025 0.000 1.969 31 A HA -0.119 4.201 4.320 0.000 0.000 0.218 31 A C 1.829 179.479 177.584 0.109 0.000 1.169 31 A CA 1.304 53.379 52.037 0.062 0.000 0.635 31 A CB -0.197 18.813 19.000 0.017 0.000 0.810 31 A HN 0.597 nan 8.150 nan 0.000 0.445 32 E N -0.314 119.924 120.200 0.063 0.000 2.077 32 E HA -0.134 4.216 4.350 0.000 0.000 0.193 32 E C 1.872 178.502 176.600 0.051 0.000 0.989 32 E CA 1.434 57.863 56.400 0.049 0.000 0.800 32 E CB -0.078 29.638 29.700 0.026 0.000 0.746 32 E HN 0.342 nan 8.360 nan 0.000 0.452 33 V N 0.297 120.245 119.914 0.056 0.000 2.323 33 V HA -0.237 3.883 4.120 0.000 0.000 0.244 33 V C 2.028 178.149 176.094 0.046 0.000 1.041 33 V CA 1.938 64.259 62.300 0.034 0.000 1.025 33 V CB -0.665 31.175 31.823 0.029 0.000 0.656 33 V HN 0.412 nan 8.190 nan 0.000 0.451 34 Y N 1.510 121.800 120.300 -0.016 0.000 2.114 34 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 34 Y C 2.402 178.301 175.900 -0.000 0.000 1.165 34 Y CA 2.364 60.462 58.100 -0.003 0.000 1.148 34 Y CB -0.367 38.102 38.460 0.015 0.000 0.972 34 Y HN 0.404 nan 8.280 nan 0.000 0.504 35 D N -0.013 120.469 120.400 0.137 0.000 2.123 35 D HA -0.214 4.426 4.640 0.000 0.000 0.196 35 D C 2.122 178.392 176.300 -0.050 0.000 0.992 35 D CA 1.840 55.872 54.000 0.054 0.000 0.833 35 D CB -0.375 40.476 40.800 0.084 0.000 0.954 35 D HN 0.521 nan 8.370 nan 0.000 0.455 36 I N 0.154 120.695 120.570 -0.049 0.000 2.142 36 I HA -0.250 3.920 4.170 0.000 0.000 0.240 36 I C 2.445 178.485 176.117 -0.128 0.000 1.078 36 I CA 0.767 62.025 61.300 -0.069 0.000 1.343 36 I CB -0.219 37.750 38.000 -0.052 0.000 1.046 36 I HN 0.077 nan 8.210 nan 0.000 0.405 37 I N 0.557 121.008 120.570 -0.199 0.000 2.194 37 I HA -0.379 3.791 4.170 0.000 0.000 0.246 37 I C 2.603 178.551 176.117 -0.282 0.000 1.093 37 I CA 1.539 62.656 61.300 -0.306 0.000 1.355 37 I CB -0.442 37.291 38.000 -0.446 0.000 1.046 37 I HN 0.236 nan 8.210 nan 0.000 0.413 38 K N 1.231 121.462 120.400 -0.281 0.000 1.978 38 K HA -0.213 4.107 4.320 0.000 0.000 0.214 38 K C 2.154 178.703 176.600 -0.085 0.000 1.049 38 K CA 1.664 57.846 56.287 -0.175 0.000 0.939 38 K CB -0.049 32.343 32.500 -0.179 0.000 0.721 38 K HN 0.157 nan 8.250 nan 0.000 0.441 39 K N 0.314 120.671 120.400 -0.072 0.000 2.113 39 K HA -0.243 4.077 4.320 0.000 0.000 0.208 39 K C 2.087 178.665 176.600 -0.037 0.000 1.047 39 K CA 1.771 58.035 56.287 -0.039 0.000 0.928 39 K CB -0.086 32.396 32.500 -0.030 0.000 0.716 39 K HN 0.165 nan 8.250 nan 0.000 0.446 40 E N 0.885 121.050 120.200 -0.059 0.000 2.047 40 E HA -0.142 4.208 4.350 0.000 0.000 0.191 40 E C 1.986 178.571 176.600 -0.025 0.000 0.987 40 E CA 1.664 58.036 56.400 -0.046 0.000 0.799 40 E CB -0.387 29.267 29.700 -0.078 0.000 0.752 40 E HN 0.079 nan 8.360 nan 0.000 0.449 41 S N -0.262 115.415 115.700 -0.039 0.000 2.374 41 S HA -0.255 4.215 4.470 0.000 0.000 0.227 41 S C 1.955 176.565 174.600 0.016 0.000 1.037 41 S CA 1.818 60.028 58.200 0.016 0.000 1.024 41 S CB -0.632 62.619 63.200 0.085 0.000 0.861 41 S HN 0.468 nan 8.310 nan 0.000 0.456 42 N N 0.797 119.499 118.700 0.003 0.000 2.270 42 N HA -0.029 4.711 4.740 0.000 0.000 0.181 42 N C 1.962 177.474 175.510 0.004 0.000 1.016 42 N CA 1.136 54.187 53.050 0.001 0.000 0.870 42 N CB -0.255 38.231 38.487 -0.002 0.000 0.979 42 N HN 0.430 nan 8.380 nan 0.000 0.431 43 R N 0.329 120.834 120.500 0.007 0.000 2.066 43 R HA -0.073 4.267 4.340 0.000 0.000 0.232 43 R C 1.954 178.275 176.300 0.035 0.000 1.131 43 R CA 1.469 57.579 56.100 0.016 0.000 0.955 43 R CB -0.219 30.090 30.300 0.015 0.000 0.851 43 R HN 0.391 nan 8.270 nan 0.000 0.432 44 Q N -0.212 119.619 119.800 0.052 0.000 2.234 44 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 44 Q C 2.187 178.213 176.000 0.045 0.000 0.980 44 Q CA 1.653 57.517 55.803 0.101 0.000 0.869 44 Q CB -0.048 28.778 28.738 0.147 0.000 0.912 44 Q HN 0.307 nan 8.270 nan 0.000 0.436 45 R N 0.056 120.554 120.500 -0.004 0.000 2.055 45 R HA -0.107 4.233 4.340 0.000 0.000 0.228 45 R C 2.192 178.486 176.300 -0.010 0.000 1.143 45 R CA 1.566 57.644 56.100 -0.036 0.000 0.945 45 R CB -0.087 30.191 30.300 -0.036 0.000 0.841 45 R HN 0.284 nan 8.270 nan 0.000 0.429 46 V N -1.300 118.615 119.914 0.002 0.000 3.305 46 V HA 0.234 4.354 4.120 0.000 0.000 0.269 46 V C 0.863 176.966 176.094 0.015 0.000 1.157 46 V CA 0.774 63.077 62.300 0.006 0.000 1.157 46 V CB -0.635 31.189 31.823 0.002 0.000 0.772 46 V HN 0.297 nan 8.190 nan 0.000 0.498 47 G N -0.136 108.681 108.800 0.028 0.000 2.502 47 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 47 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 47 G C -0.924 174.006 174.900 0.051 0.000 1.190 47 G CA -0.984 44.138 45.100 0.036 0.000 0.933 47 G HN 0.290 nan 8.290 nan 0.000 0.503 48 L N 1.334 122.588 121.223 0.051 0.000 2.283 48 L HA 0.276 4.616 4.340 0.000 0.000 0.281 48 L C -0.170 176.746 176.870 0.077 0.000 1.033 48 L CA -0.658 54.217 54.840 0.058 0.000 0.848 48 L CB 1.423 43.523 42.059 0.069 0.000 1.226 48 L HN 0.336 nan 8.230 nan 0.000 0.429 49 E N 4.334 124.597 120.200 0.105 0.000 2.166 49 E HA 0.162 4.512 4.350 0.000 0.000 0.279 49 E C 0.200 176.854 176.600 0.091 0.000 1.095 49 E CA 0.169 56.626 56.400 0.095 0.000 0.888 49 E CB 1.270 31.029 29.700 0.097 0.000 1.041 49 E HN 0.530 nan 8.360 nan 0.000 0.414 50 L N 4.268 125.542 121.223 0.085 0.000 3.069 50 L HA 0.320 4.660 4.340 0.000 0.000 0.271 50 L C 0.429 177.347 176.870 0.080 0.000 1.201 50 L CA -0.094 54.809 54.840 0.104 0.000 1.015 50 L CB 0.489 42.615 42.059 0.110 0.000 1.371 50 L HN 0.382 nan 8.230 nan 0.000 0.574 51 I N 0.723 121.330 120.570 0.062 0.000 2.436 51 I HA 0.023 4.193 4.170 0.000 0.000 0.289 51 I C 1.695 177.865 176.117 0.089 0.000 1.083 51 I CA -0.081 61.257 61.300 0.063 0.000 1.372 51 I CB 1.455 39.483 38.000 0.046 0.000 1.408 51 I HN 0.179 nan 8.210 nan 0.000 0.516 52 A N 4.879 127.776 122.820 0.129 0.000 1.971 52 A HA -0.256 4.065 4.320 0.000 0.000 0.222 52 A C 2.214 179.956 177.584 0.263 0.000 1.182 52 A CA 2.556 54.733 52.037 0.235 0.000 0.649 52 A CB -0.632 18.518 19.000 0.249 0.000 0.818 52 A HN 0.807 nan 8.150 nan 0.000 0.458 53 S N -0.837 114.973 115.700 0.184 0.000 2.593 53 S HA 0.122 4.592 4.470 0.000 0.000 0.217 53 S C 0.440 175.023 174.600 -0.028 0.000 0.966 53 S CA -0.159 58.038 58.200 -0.005 0.000 0.914 53 S CB 0.036 63.255 63.200 0.032 0.000 0.776 53 S HN 0.536 nan 8.310 nan 0.000 0.523 54 E N 2.065 122.252 120.200 -0.021 0.000 2.318 54 E HA 0.507 4.857 4.350 0.000 0.000 0.265 54 E C -0.187 176.300 176.600 -0.188 0.000 1.069 54 E CA -0.295 56.041 56.400 -0.106 0.000 0.893 54 E CB 0.770 30.388 29.700 -0.138 0.000 1.076 54 E HN 0.239 nan 8.360 nan 0.000 0.414 55 N N -0.024 118.467 118.700 -0.347 0.000 3.387 55 N HA 0.310 5.050 4.740 0.000 0.000 0.294 55 N C -1.874 173.238 175.510 -0.664 0.000 1.519 55 N CA -0.462 52.331 53.050 -0.428 0.000 0.875 55 N CB 0.667 39.093 38.487 -0.103 0.000 1.657 55 N HN 0.172 nan 8.380 nan 0.000 0.527 56 F N 1.050 121.027 119.950 0.045 0.000 2.536 56 F HA 0.670 5.197 4.527 0.000 0.000 0.322 56 F C 0.587 176.401 175.800 0.022 0.000 1.144 56 F CA -0.832 57.186 58.000 0.030 0.000 0.924 56 F CB 1.567 40.578 39.000 0.019 0.000 1.181 56 F HN 0.481 nan 8.300 nan 0.000 0.438 57 A N 2.098 125.036 122.820 0.196 0.000 2.388 57 A HA 0.535 4.856 4.320 0.000 0.000 0.257 57 A C 0.525 178.178 177.584 0.115 0.000 1.095 57 A CA -0.193 51.919 52.037 0.126 0.000 0.791 57 A CB 0.100 19.159 19.000 0.098 0.000 1.029 57 A HN 0.861 nan 8.150 nan 0.000 0.489 58 S N 1.683 117.428 115.700 0.076 0.000 2.596 58 S HA 0.105 4.575 4.470 0.000 0.000 0.260 58 S C 1.234 175.864 174.600 0.050 0.000 1.336 58 S CA 0.434 58.664 58.200 0.051 0.000 0.993 58 S CB 0.448 63.666 63.200 0.031 0.000 0.923 58 S HN 0.850 nan 8.310 nan 0.000 0.567 59 R N 0.426 120.944 120.500 0.029 0.000 2.092 59 R HA -0.039 4.301 4.340 0.000 0.000 0.231 59 R C 2.330 178.645 176.300 0.025 0.000 1.119 59 R CA 1.278 57.392 56.100 0.023 0.000 0.970 59 R CB -1.073 29.223 30.300 -0.006 0.000 0.864 59 R HN 0.815 nan 8.270 nan 0.000 0.440 60 A N 0.505 123.336 122.820 0.018 0.000 1.858 60 A HA -0.120 4.200 4.320 0.000 0.000 0.216 60 A C 2.256 179.854 177.584 0.025 0.000 1.190 60 A CA 1.712 53.758 52.037 0.016 0.000 0.617 60 A CB -0.747 18.258 19.000 0.008 0.000 0.827 60 A HN 0.212 nan 8.150 nan 0.000 0.443 61 V N 0.274 120.205 119.914 0.030 0.000 2.255 61 V HA -0.295 3.825 4.120 0.000 0.000 0.247 61 V C 2.592 178.715 176.094 0.048 0.000 1.051 61 V CA 2.097 64.418 62.300 0.035 0.000 1.018 61 V CB -0.818 31.029 31.823 0.039 0.000 0.641 61 V HN 0.577 nan 8.190 nan 0.000 0.445 62 L N -0.347 120.913 121.223 0.062 0.000 2.079 62 L HA -0.220 4.120 4.340 0.000 0.000 0.210 62 L C 2.643 179.559 176.870 0.077 0.000 1.081 62 L CA 1.719 56.608 54.840 0.082 0.000 0.752 62 L CB -0.677 41.452 42.059 0.115 0.000 0.896 62 L HN 0.465 nan 8.230 nan 0.000 0.433 63 E N 0.032 120.266 120.200 0.057 0.000 2.110 63 E HA -0.204 4.146 4.350 0.000 0.000 0.193 63 E C 2.287 178.915 176.600 0.047 0.000 0.988 63 E CA 1.079 57.507 56.400 0.047 0.000 0.804 63 E CB -0.103 29.613 29.700 0.026 0.000 0.745 63 E HN 0.514 nan 8.360 nan 0.000 0.458 64 A N 1.621 124.470 122.820 0.047 0.000 1.902 64 A HA -0.161 4.159 4.320 0.000 0.000 0.217 64 A C 2.234 179.869 177.584 0.084 0.000 1.181 64 A CA 1.020 53.089 52.037 0.053 0.000 0.623 64 A CB -0.726 18.300 19.000 0.044 0.000 0.818 64 A HN 0.142 nan 8.150 nan 0.000 0.443 65 L N -0.680 120.602 121.223 0.099 0.000 2.189 65 L HA -0.166 4.174 4.340 0.000 0.000 0.214 65 L C 2.497 179.444 176.870 0.127 0.000 1.097 65 L CA 0.987 55.925 54.840 0.163 0.000 0.764 65 L CB -0.584 41.558 42.059 0.138 0.000 0.900 65 L HN 0.510 nan 8.230 nan 0.000 0.436 66 G N -0.723 108.120 108.800 0.071 0.000 2.880 66 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 66 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 66 G C 0.884 175.786 174.900 0.003 0.000 1.157 66 G CA 0.419 45.537 45.100 0.029 0.000 0.779 66 G HN 0.444 nan 8.290 nan 0.000 0.539 67 S N -0.318 115.394 115.700 0.020 0.000 2.592 67 S HA -0.017 4.453 4.470 0.000 0.000 0.256 67 S C 1.792 176.380 174.600 -0.021 0.000 1.369 67 S CA 0.184 58.389 58.200 0.008 0.000 0.984 67 S CB 0.550 63.767 63.200 0.027 0.000 0.919 67 S HN 0.696 nan 8.310 nan 0.000 0.576 68 C N -0.390 118.902 119.300 -0.013 0.000 2.539 68 C HA 0.284 4.744 4.460 0.000 0.000 0.271 68 C C 2.066 177.043 174.990 -0.021 0.000 1.412 68 C CA -0.516 58.488 59.018 -0.022 0.000 1.729 68 C CB -2.198 25.541 27.740 -0.002 0.000 1.739 68 C HN 0.776 nan 8.230 nan 0.000 0.570 69 L N 1.495 122.717 121.223 -0.002 0.000 2.450 69 L HA -0.088 4.252 4.340 0.000 0.000 0.224 69 L C 2.417 179.277 176.870 -0.017 0.000 1.149 69 L CA 0.892 55.748 54.840 0.027 0.000 0.816 69 L CB -0.774 41.333 42.059 0.080 0.000 0.932 69 L HN 0.513 nan 8.230 nan 0.000 0.449 70 N N 0.532 119.139 118.700 -0.155 0.000 2.244 70 N HA -0.139 4.601 4.740 0.000 0.000 0.183 70 N C 1.369 176.761 175.510 -0.198 0.000 1.016 70 N CA 1.224 54.064 53.050 -0.351 0.000 0.866 70 N CB -0.171 38.020 38.487 -0.494 0.000 0.980 70 N HN 0.586 nan 8.380 nan 0.000 0.430 71 N N 0.650 119.287 118.700 -0.106 0.000 2.142 71 N HA -0.106 4.634 4.740 0.000 0.000 0.186 71 N C 0.697 176.205 175.510 -0.003 0.000 1.023 71 N CA 0.558 53.580 53.050 -0.047 0.000 0.852 71 N CB 0.029 38.507 38.487 -0.015 0.000 0.998 71 N HN -0.011 nan 8.380 nan 0.000 0.424 72 K N 1.048 121.453 120.400 0.008 0.000 2.412 72 K HA 0.048 4.368 4.320 0.000 0.000 0.281 72 K C -1.399 175.214 176.600 0.022 0.000 1.027 72 K CA 0.168 56.487 56.287 0.053 0.000 0.989 72 K CB -0.041 32.493 32.500 0.056 0.000 0.935 72 K HN 0.042 nan 8.250 nan 0.000 0.475 73 Y N 2.202 122.540 120.300 0.063 0.000 2.320 73 Y HA 0.190 4.740 4.550 0.000 0.000 0.334 73 Y C 0.397 176.301 175.900 0.005 0.000 1.055 73 Y CA 0.537 58.666 58.100 0.048 0.000 1.143 73 Y CB 1.271 39.828 38.460 0.162 0.000 1.193 73 Y HN 0.741 nan 8.280 nan 0.000 0.477 74 S N 2.319 118.018 115.700 -0.002 0.000 2.825 74 S HA 0.228 4.698 4.470 0.000 0.000 0.242 74 S C -1.099 173.301 174.600 -0.333 0.000 0.980 74 S CA -0.984 57.153 58.200 -0.105 0.000 1.107 74 S CB -0.328 62.821 63.200 -0.085 0.000 1.172 74 S HN 0.671 nan 8.310 nan 0.000 0.483 75 Q N 1.429 120.939 119.800 -0.482 0.000 2.304 75 Q HA 0.536 4.876 4.340 0.000 0.000 0.301 75 Q C 1.072 176.456 176.000 -1.027 0.000 1.063 75 Q CA 1.573 56.741 55.803 -1.058 0.000 0.947 75 Q CB -0.075 27.939 28.738 -1.207 0.000 1.201 75 Q HN 0.977 nan 8.270 nan 0.000 0.389 76 G N 0.387 108.431 108.800 -1.260 0.000 2.337 76 G HA2 -0.087 3.873 3.960 0.000 0.000 0.197 76 G HA3 -0.087 3.873 3.960 0.000 0.000 0.197 76 G C -1.658 172.871 174.900 -0.618 0.000 1.238 76 G CA -0.873 43.931 45.100 -0.493 0.000 1.119 76 G HN 0.477 nan 8.290 nan 0.000 0.514 77 Y N -0.426 119.879 120.300 0.010 0.000 2.615 77 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 77 Y C -2.205 173.714 175.900 0.031 0.000 1.089 77 Y CA -1.839 56.269 58.100 0.014 0.000 1.049 77 Y CB 2.251 40.740 38.460 0.048 0.000 1.296 77 Y HN 0.409 nan 8.280 nan 0.000 0.470 78 P HA 0.069 nan 4.420 nan 0.000 0.258 78 P C 0.579 177.953 177.300 0.124 0.000 1.187 78 P CA 2.221 65.396 63.100 0.124 0.000 0.767 78 P CB 0.091 31.857 31.700 0.110 0.000 0.770 79 G N 3.244 112.105 108.800 0.102 0.000 2.194 79 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 79 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 79 G C 0.293 175.260 174.900 0.112 0.000 0.987 79 G CA -0.262 44.894 45.100 0.093 0.000 0.635 79 G HN 0.570 nan 8.290 nan 0.000 0.520 80 Q N 0.217 120.109 119.800 0.152 0.000 2.632 80 Q HA 0.252 4.592 4.340 0.000 0.000 0.352 80 Q C -0.016 176.118 176.000 0.224 0.000 0.821 80 Q CA -0.620 55.298 55.803 0.192 0.000 1.060 80 Q CB 0.951 29.834 28.738 0.242 0.000 1.429 80 Q HN 0.283 nan 8.270 nan 0.000 0.391 81 R N -0.124 120.476 120.500 0.167 0.000 2.457 81 R HA 0.221 4.561 4.340 0.000 0.000 0.284 81 R C 0.426 176.883 176.300 0.262 0.000 1.024 81 R CA -0.355 55.835 56.100 0.151 0.000 1.025 81 R CB 0.554 30.901 30.300 0.078 0.000 1.063 81 R HN 0.255 nan 8.270 nan 0.000 0.493 82 Y N 0.461 120.711 120.300 -0.082 0.000 2.220 82 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 82 Y C 0.763 176.751 175.900 0.147 0.000 1.129 82 Y CA 0.683 58.747 58.100 -0.060 0.000 1.161 82 Y CB -0.147 38.131 38.460 -0.303 0.000 0.997 82 Y HN 0.440 nan 8.280 nan 0.000 0.522 83 Y N -0.898 119.519 120.300 0.194 0.000 2.534 83 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 83 Y C 1.033 176.975 175.900 0.069 0.000 1.154 83 Y CA -1.184 56.978 58.100 0.104 0.000 1.192 83 Y CB 0.958 39.471 38.460 0.089 0.000 1.275 83 Y HN -0.125 nan 8.280 nan 0.000 0.491 84 G N -0.658 108.271 108.800 0.215 0.000 2.531 84 G HA2 0.406 4.366 3.960 0.000 0.000 0.281 84 G HA3 0.406 4.366 3.960 0.000 0.000 0.281 84 G C 0.654 175.606 174.900 0.086 0.000 1.382 84 G CA -0.432 44.735 45.100 0.112 0.000 1.045 84 G HN 1.130 nan 8.290 nan 0.000 0.533 85 G N -1.778 107.040 108.800 0.030 0.000 2.179 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 85 G C 0.939 175.827 174.900 -0.020 0.000 1.010 85 G CA 1.675 46.772 45.100 -0.005 0.000 0.736 85 G HN 1.734 nan 8.290 nan 0.000 0.513 86 T N -2.606 111.944 114.554 -0.006 0.000 3.163 86 T HA 0.391 4.741 4.350 0.000 0.000 0.252 86 T C 1.419 176.087 174.700 -0.053 0.000 1.056 86 T CA 0.915 63.011 62.100 -0.006 0.000 0.947 86 T CB 0.588 69.473 68.868 0.029 0.000 1.016 86 T HN 0.522 nan 8.240 nan 0.000 0.554 87 E N 1.190 121.302 120.200 -0.147 0.000 2.108 87 E HA -0.331 4.019 4.350 0.000 0.000 0.203 87 E C 1.625 178.154 176.600 -0.118 0.000 1.022 87 E CA 1.904 58.188 56.400 -0.193 0.000 0.823 87 E CB -0.089 29.396 29.700 -0.357 0.000 0.744 87 E HN 0.699 nan 8.360 nan 0.000 0.456 88 H N -0.400 118.688 119.070 0.031 0.000 2.384 88 H HA -0.010 4.546 4.556 0.000 0.000 0.300 88 H C 2.270 177.613 175.328 0.026 0.000 1.057 88 H CA 0.840 56.903 56.048 0.027 0.000 1.370 88 H CB -0.184 29.593 29.762 0.024 0.000 1.417 88 H HN 0.222 nan 8.280 nan 0.000 0.527 89 I N 1.658 122.298 120.570 0.118 0.000 2.248 89 I HA -0.232 3.938 4.170 0.000 0.000 0.248 89 I C 1.639 177.792 176.117 0.059 0.000 1.107 89 I CA 1.166 62.510 61.300 0.072 0.000 1.373 89 I CB -0.786 37.237 38.000 0.038 0.000 1.055 89 I HN 0.174 nan 8.210 nan 0.000 0.418 90 D N 0.800 121.233 120.400 0.055 0.000 2.117 90 D HA -0.170 4.470 4.640 0.000 0.000 0.198 90 D C 2.073 178.412 176.300 0.065 0.000 0.982 90 D CA 1.072 55.105 54.000 0.055 0.000 0.828 90 D CB -0.170 40.659 40.800 0.048 0.000 0.967 90 D HN 0.466 nan 8.370 nan 0.000 0.464 91 E N 0.248 120.498 120.200 0.084 0.000 2.085 91 E HA -0.177 4.173 4.350 0.000 0.000 0.194 91 E C 2.072 178.708 176.600 0.060 0.000 0.994 91 E CA 0.433 56.881 56.400 0.079 0.000 0.801 91 E CB -0.068 29.695 29.700 0.105 0.000 0.743 91 E HN 0.092 nan 8.360 nan 0.000 0.453 92 L N 1.442 122.702 121.223 0.063 0.000 1.961 92 L HA -0.210 4.130 4.340 0.000 0.000 0.210 92 L C 2.360 179.252 176.870 0.036 0.000 1.072 92 L CA 2.122 56.989 54.840 0.045 0.000 0.749 92 L CB -0.543 41.544 42.059 0.048 0.000 0.889 92 L HN 0.051 nan 8.230 nan 0.000 0.432 93 E N -1.352 118.871 120.200 0.038 0.000 2.086 93 E HA -0.273 4.077 4.350 0.000 0.000 0.200 93 E C 1.910 178.535 176.600 0.042 0.000 1.012 93 E CA 2.285 58.707 56.400 0.036 0.000 0.812 93 E CB -0.204 29.521 29.700 0.043 0.000 0.743 93 E HN 0.601 nan 8.360 nan 0.000 0.453 94 T N 1.258 115.841 114.554 0.049 0.000 2.652 94 T HA -0.205 4.145 4.350 0.000 0.000 0.267 94 T C 1.793 176.514 174.700 0.035 0.000 1.039 94 T CA 1.384 63.512 62.100 0.047 0.000 1.153 94 T CB -0.436 68.462 68.868 0.049 0.000 0.863 94 T HN 0.174 nan 8.240 nan 0.000 0.428 95 L N 0.836 122.077 121.223 0.031 0.000 2.043 95 L HA -0.099 4.241 4.340 0.000 0.000 0.212 95 L C 2.675 179.554 176.870 0.015 0.000 1.075 95 L CA 1.596 56.448 54.840 0.021 0.000 0.752 95 L CB -1.054 41.016 42.059 0.018 0.000 0.891 95 L HN 0.405 nan 8.230 nan 0.000 0.432 96 C N -0.397 118.912 119.300 0.016 0.000 2.413 96 C HA -0.197 4.264 4.460 0.000 0.000 0.276 96 C C 2.765 177.761 174.990 0.011 0.000 1.248 96 C CA 1.436 60.459 59.018 0.009 0.000 1.742 96 C CB -0.850 26.892 27.740 0.005 0.000 2.017 96 C HN 0.713 nan 8.230 nan 0.000 0.481 97 Q N 0.031 119.840 119.800 0.015 0.000 2.083 97 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 97 Q C 2.306 178.324 176.000 0.030 0.000 0.969 97 Q CA 1.495 57.308 55.803 0.016 0.000 0.838 97 Q CB -0.250 28.502 28.738 0.023 0.000 0.900 97 Q HN 0.667 nan 8.270 nan 0.000 0.436 98 K N 1.095 121.509 120.400 0.024 0.000 2.063 98 K HA -0.162 4.158 4.320 0.000 0.000 0.208 98 K C 1.989 178.595 176.600 0.011 0.000 1.048 98 K CA 1.199 57.496 56.287 0.017 0.000 0.928 98 K CB 0.108 32.615 32.500 0.013 0.000 0.713 98 K HN 0.061 nan 8.250 nan 0.000 0.442 99 R N -0.391 120.114 120.500 0.009 0.000 2.148 99 R HA -0.011 4.329 4.340 0.000 0.000 0.223 99 R C 2.289 178.605 176.300 0.026 0.000 1.088 99 R CA 0.885 56.982 56.100 -0.004 0.000 0.985 99 R CB -0.121 30.169 30.300 -0.016 0.000 0.880 99 R HN 0.208 nan 8.270 nan 0.000 0.451 100 A N 1.183 124.052 122.820 0.082 0.000 1.897 100 A HA -0.069 4.252 4.320 0.000 0.000 0.215 100 A C 2.102 179.857 177.584 0.286 0.000 1.181 100 A CA 0.956 53.132 52.037 0.230 0.000 0.620 100 A CB -0.351 18.757 19.000 0.180 0.000 0.821 100 A HN 0.141 nan 8.150 nan 0.000 0.443 101 L N -1.020 120.290 121.223 0.145 0.000 2.072 101 L HA -0.182 4.159 4.340 0.000 0.000 0.205 101 L C 2.866 179.683 176.870 -0.089 0.000 1.079 101 L CA 1.598 56.436 54.840 -0.003 0.000 0.752 101 L CB -0.615 41.446 42.059 0.003 0.000 0.906 101 L HN 0.581 nan 8.230 nan 0.000 0.436 102 Q N 0.528 120.298 119.800 -0.050 0.000 2.030 102 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 102 Q C 2.320 178.237 176.000 -0.139 0.000 0.986 102 Q CA 2.083 57.836 55.803 -0.083 0.000 0.843 102 Q CB -0.139 28.564 28.738 -0.058 0.000 0.904 102 Q HN 0.483 nan 8.270 nan 0.000 0.420 103 A N -0.349 122.377 122.820 -0.155 0.000 1.986 103 A HA -0.193 4.127 4.320 0.000 0.000 0.220 103 A C 1.158 178.441 177.584 -0.503 0.000 1.171 103 A CA 1.429 53.279 52.037 -0.312 0.000 0.640 103 A CB -0.663 18.127 19.000 -0.350 0.000 0.811 103 A HN 0.609 nan 8.150 nan 0.000 0.451 104 Y N -0.723 119.369 120.300 -0.346 0.000 2.524 104 Y HA 0.382 4.932 4.550 0.000 0.000 0.266 104 Y C 1.627 177.230 175.900 -0.495 0.000 1.180 104 Y CA -0.073 57.716 58.100 -0.518 0.000 1.244 104 Y CB -0.137 37.705 38.460 -1.030 0.000 1.125 104 Y HN 0.394 nan 8.280 nan 0.000 0.524 105 G N 1.414 110.066 108.800 -0.247 0.000 2.356 105 G HA2 -0.294 3.666 3.960 0.000 0.000 0.296 105 G HA3 -0.294 3.666 3.960 0.000 0.000 0.296 105 G C -0.142 174.626 174.900 -0.221 0.000 1.022 105 G CA 0.089 45.075 45.100 -0.189 0.000 0.961 105 G HN 0.321 nan 8.290 nan 0.000 0.510 106 L N -0.042 121.003 121.223 -0.298 0.000 2.334 106 L HA 0.401 4.741 4.340 0.000 0.000 0.277 106 L C 0.330 177.160 176.870 -0.067 0.000 1.075 106 L CA -0.940 53.721 54.840 -0.297 0.000 0.804 106 L CB 1.248 42.938 42.059 -0.616 0.000 1.174 106 L HN 0.128 nan 8.230 nan 0.000 0.438 107 D N 5.204 125.646 120.400 0.070 0.000 2.325 107 D HA 0.108 4.748 4.640 0.000 0.000 0.251 107 D C -1.531 174.834 176.300 0.108 0.000 1.196 107 D CA -1.722 52.324 54.000 0.077 0.000 0.866 107 D CB 1.769 42.619 40.800 0.083 0.000 1.101 107 D HN 0.289 nan 8.370 nan 0.000 0.476 108 P HA -0.160 nan 4.420 nan 0.000 0.227 108 P C 0.660 177.999 177.300 0.064 0.000 1.145 108 P CA 0.970 64.109 63.100 0.065 0.000 0.769 108 P CB 0.377 32.102 31.700 0.041 0.000 0.769 109 Q N -2.007 117.830 119.800 0.061 0.000 2.356 109 Q HA 0.092 4.432 4.340 0.000 0.000 0.205 109 Q C 1.291 177.307 176.000 0.028 0.000 0.901 109 Q CA 0.351 56.181 55.803 0.045 0.000 0.938 109 Q CB 0.229 28.990 28.738 0.038 0.000 1.081 109 Q HN 0.306 nan 8.270 nan 0.000 0.517 110 C N -1.209 118.107 119.300 0.027 0.000 3.580 110 C HA 0.249 4.709 4.460 0.000 0.000 0.337 110 C C -0.263 174.515 174.990 -0.354 0.000 1.412 110 C CA -0.583 58.367 59.018 -0.114 0.000 1.797 110 C CB 0.032 27.739 27.740 -0.055 0.000 2.470 110 C HN 0.409 nan 8.230 nan 0.000 0.691 111 W N 0.078 121.333 121.300 -0.075 0.000 3.127 111 W HA 0.585 5.245 4.660 0.000 0.000 0.330 111 W C 0.128 176.515 176.519 -0.219 0.000 1.187 111 W CA -0.173 57.084 57.345 -0.147 0.000 1.198 111 W CB 0.947 30.310 29.460 -0.162 0.000 1.408 111 W HN 0.118 nan 8.180 nan 0.000 0.529 112 G N 0.214 108.859 108.800 -0.259 0.000 2.714 112 G HA2 0.727 4.687 3.960 0.000 0.000 0.292 112 G HA3 0.727 4.687 3.960 0.000 0.000 0.292 112 G C -2.027 172.372 174.900 -0.835 0.000 1.308 112 G CA -0.954 43.796 45.100 -0.584 0.000 0.964 112 G HN 0.658 nan 8.290 nan 0.000 0.484 113 V N 0.264 119.898 119.914 -0.467 0.000 2.924 113 V HA 0.564 4.684 4.120 0.000 0.000 0.300 113 V C -1.664 174.399 176.094 -0.051 0.000 1.227 113 V CA -1.114 61.004 62.300 -0.303 0.000 0.954 113 V CB 2.101 33.731 31.823 -0.322 0.000 1.055 113 V HN 0.774 nan 8.190 nan 0.000 0.429 114 N N 4.154 122.862 118.700 0.012 0.000 2.419 114 N HA 0.378 5.118 4.740 0.000 0.000 0.277 114 N C 0.180 175.655 175.510 -0.058 0.000 1.006 114 N CA 0.118 53.208 53.050 0.067 0.000 0.923 114 N CB 2.015 40.576 38.487 0.123 0.000 1.140 114 N HN 0.810 nan 8.380 nan 0.000 0.488 115 V N 1.269 121.171 119.914 -0.020 0.000 3.121 115 V HA 0.271 4.391 4.120 0.000 0.000 0.344 115 V C 1.127 177.189 176.094 -0.053 0.000 1.390 115 V CA 0.079 62.340 62.300 -0.066 0.000 1.177 115 V CB 0.032 31.824 31.823 -0.052 0.000 1.163 115 V HN 0.568 nan 8.190 nan 0.000 0.484 116 Q N 0.379 120.150 119.800 -0.050 0.000 2.402 116 Q HA 0.217 4.557 4.340 0.000 0.000 0.206 116 Q C -1.626 174.236 176.000 -0.231 0.000 0.919 116 Q CA -0.704 55.024 55.803 -0.124 0.000 0.923 116 Q CB -0.493 28.157 28.738 -0.147 0.000 1.048 116 Q HN 0.544 nan 8.270 nan 0.000 0.515 117 P HA -0.159 nan 4.420 nan 0.000 0.264 117 P C -0.376 176.819 177.300 -0.176 0.000 1.179 117 P CA 0.781 63.742 63.100 -0.231 0.000 0.763 117 P CB 0.261 31.891 31.700 -0.117 0.000 0.806 118 Y N 0.571 120.778 120.300 -0.155 0.000 2.457 118 Y HA 0.130 4.680 4.550 0.000 0.000 0.292 118 Y C 1.603 177.425 175.900 -0.131 0.000 1.125 118 Y CA 0.793 58.753 58.100 -0.234 0.000 1.254 118 Y CB 0.008 38.297 38.460 -0.285 0.000 1.012 118 Y HN 0.304 nan 8.280 nan 0.000 0.555 119 S N -2.686 113.063 115.700 0.082 0.000 2.683 119 S HA 0.468 4.938 4.470 0.000 0.000 0.269 119 S C 1.065 175.713 174.600 0.080 0.000 1.165 119 S CA -0.264 57.990 58.200 0.090 0.000 0.840 119 S CB 0.225 63.478 63.200 0.090 0.000 1.169 119 S HN 0.193 nan 8.310 nan 0.000 0.490 120 G N 1.489 110.356 108.800 0.111 0.000 2.453 120 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 120 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 120 G C 1.468 176.404 174.900 0.060 0.000 1.201 120 G CA 1.519 46.651 45.100 0.053 0.000 0.784 120 G HN 0.690 nan 8.290 nan 0.000 0.545 121 S N 1.957 117.720 115.700 0.105 0.000 2.365 121 S HA -0.109 4.361 4.470 0.000 0.000 0.225 121 S C 0.226 174.906 174.600 0.132 0.000 1.039 121 S CA 1.828 60.122 58.200 0.156 0.000 1.033 121 S CB -1.052 62.259 63.200 0.185 0.000 0.887 121 S HN 0.308 nan 8.310 nan 0.000 0.447 122 P HA -0.045 nan 4.420 nan 0.000 0.216 122 P C 1.531 178.852 177.300 0.036 0.000 1.150 122 P CA 1.467 64.608 63.100 0.068 0.000 0.837 122 P CB -0.137 31.582 31.700 0.032 0.000 0.786 123 A N -0.126 122.689 122.820 -0.007 0.000 1.883 123 A HA -0.258 4.062 4.320 0.000 0.000 0.217 123 A C 2.143 179.657 177.584 -0.118 0.000 1.186 123 A CA 2.066 54.070 52.037 -0.055 0.000 0.624 123 A CB -1.541 17.428 19.000 -0.051 0.000 0.822 123 A HN 0.132 nan 8.150 nan 0.000 0.444 124 N N -0.918 117.699 118.700 -0.140 0.000 2.069 124 N HA -0.162 4.578 4.740 0.000 0.000 0.191 124 N C 1.468 176.476 175.510 -0.837 0.000 1.031 124 N CA 1.597 54.382 53.050 -0.442 0.000 0.852 124 N CB -0.704 37.645 38.487 -0.230 0.000 1.018 124 N HN 0.511 nan 8.380 nan 0.000 0.423 125 F N 1.676 121.371 119.950 -0.424 0.000 2.161 125 F HA -0.130 4.397 4.527 0.000 0.000 0.300 125 F C 2.259 177.984 175.800 -0.125 0.000 1.089 125 F CA 1.208 59.112 58.000 -0.159 0.000 1.282 125 F CB -0.317 38.740 39.000 0.095 0.000 1.010 125 F HN 0.045 nan 8.300 nan 0.000 0.485 126 A N -0.395 122.436 122.820 0.018 0.000 1.883 126 A HA -0.184 4.136 4.320 0.000 0.000 0.217 126 A C 2.305 179.812 177.584 -0.128 0.000 1.186 126 A CA 2.168 54.196 52.037 -0.014 0.000 0.624 126 A CB -1.369 17.616 19.000 -0.026 0.000 0.822 126 A HN 0.230 nan 8.150 nan 0.000 0.444 127 V N -0.989 118.783 119.914 -0.236 0.000 2.295 127 V HA -0.282 3.838 4.120 0.000 0.000 0.246 127 V C 2.458 178.433 176.094 -0.200 0.000 1.049 127 V CA 2.008 64.169 62.300 -0.232 0.000 1.024 127 V CB -1.209 30.465 31.823 -0.248 0.000 0.648 127 V HN 0.642 nan 8.190 nan 0.000 0.447 128 Y N 1.058 121.171 120.300 -0.311 0.000 2.128 128 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 128 Y C 2.851 178.524 175.900 -0.377 0.000 1.154 128 Y CA 1.414 59.164 58.100 -0.583 0.000 1.149 128 Y CB -1.923 35.864 38.460 -1.121 0.000 0.976 128 Y HN 0.216 nan 8.280 nan 0.000 0.505 129 T N -0.169 114.346 114.554 -0.065 0.000 2.929 129 T HA -0.102 4.248 4.350 0.000 0.000 0.271 129 T C 2.050 176.762 174.700 0.020 0.000 1.085 129 T CA 1.222 63.357 62.100 0.059 0.000 1.125 129 T CB -0.380 68.501 68.868 0.023 0.000 0.874 129 T HN 0.450 nan 8.240 nan 0.000 0.494 130 A N 0.399 123.192 122.820 -0.044 0.000 1.956 130 A HA 0.361 4.681 4.320 0.000 0.000 0.212 130 A C 2.036 179.574 177.584 -0.076 0.000 1.188 130 A CA 0.415 52.412 52.037 -0.067 0.000 0.675 130 A CB -0.119 18.813 19.000 -0.112 0.000 0.845 130 A HN 0.450 nan 8.150 nan 0.000 0.455 131 L N -1.170 119.991 121.223 -0.104 0.000 2.470 131 L HA 0.094 4.434 4.340 0.000 0.000 0.219 131 L C 2.015 178.890 176.870 0.010 0.000 1.071 131 L CA 0.203 54.976 54.840 -0.112 0.000 0.850 131 L CB 0.042 41.908 42.059 -0.322 0.000 1.040 131 L HN 0.169 nan 8.230 nan 0.000 0.475 132 V N -0.978 118.932 119.914 -0.005 0.000 2.398 132 V HA 0.093 4.213 4.120 0.000 0.000 0.236 132 V C 0.233 176.416 176.094 0.148 0.000 1.054 132 V CA 0.359 62.677 62.300 0.030 0.000 1.060 132 V CB -0.182 31.533 31.823 -0.180 0.000 0.707 132 V HN 0.442 nan 8.190 nan 0.000 0.480 133 E N -1.288 119.084 120.200 0.285 0.000 8.471 133 E HA -0.105 4.245 4.350 0.000 0.000 0.493 133 E C -2.776 173.992 176.600 0.280 0.000 1.181 133 E CA -0.426 56.132 56.400 0.263 0.000 2.199 133 E CB -1.032 28.745 29.700 0.128 0.000 0.985 133 E HN 0.291 nan 8.360 nan 0.000 0.262 134 P HA -0.161 nan 4.420 nan 0.000 0.257 134 P C -0.299 176.958 177.300 -0.072 0.000 1.153 134 P CA 1.170 64.122 63.100 -0.246 0.000 0.762 134 P CB 0.047 31.641 31.700 -0.177 0.000 0.743 135 H N -0.885 118.206 119.070 0.034 0.000 3.415 135 H HA -0.156 4.400 4.556 0.000 0.000 0.213 135 H C 1.018 176.426 175.328 0.133 0.000 1.091 135 H CA 1.141 57.240 56.048 0.085 0.000 1.182 135 H CB -2.012 27.771 29.762 0.035 0.000 1.160 135 H HN 0.626 nan 8.280 nan 0.000 0.319 136 G N 1.048 110.023 108.800 0.293 0.000 2.554 136 G HA2 0.298 4.258 3.960 0.000 0.000 0.238 136 G HA3 0.298 4.258 3.960 0.000 0.000 0.238 136 G C 0.404 175.387 174.900 0.137 0.000 1.259 136 G CA -0.482 44.728 45.100 0.184 0.000 0.843 136 G HN 0.204 nan 8.290 nan 0.000 0.582 137 R N 0.158 120.666 120.500 0.014 0.000 2.410 137 R HA 0.490 4.830 4.340 0.000 0.000 0.288 137 R C -0.263 176.082 176.300 0.076 0.000 1.051 137 R CA -0.137 55.954 56.100 -0.016 0.000 1.021 137 R CB 1.110 31.133 30.300 -0.463 0.000 1.032 137 R HN 0.382 nan 8.270 nan 0.000 0.481 138 I N 3.050 123.739 120.570 0.198 0.000 2.619 138 I HA 0.369 4.539 4.170 0.000 0.000 0.292 138 I C -0.433 175.790 176.117 0.178 0.000 1.100 138 I CA -0.687 60.665 61.300 0.087 0.000 1.043 138 I CB 2.195 40.087 38.000 -0.180 0.000 1.239 138 I HN 0.372 nan 8.210 nan 0.000 0.420 139 M N 4.001 123.683 119.600 0.137 0.000 2.465 139 M HA 0.736 5.217 4.480 0.000 0.000 0.316 139 M C -0.164 176.140 176.300 0.007 0.000 1.121 139 M CA -0.483 54.870 55.300 0.089 0.000 0.934 139 M CB 2.515 35.238 32.600 0.206 0.000 1.692 139 M HN 0.768 nan 8.290 nan 0.000 0.444 140 G N 1.442 110.107 108.800 -0.226 0.000 2.684 140 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 140 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 140 G C -2.096 172.225 174.900 -0.966 0.000 1.425 140 G CA -0.871 43.986 45.100 -0.405 0.000 0.822 140 G HN 0.592 nan 8.290 nan 0.000 0.482 141 L N 1.073 121.797 121.223 -0.833 0.000 2.559 141 L HA 0.278 4.618 4.340 0.000 0.000 0.274 141 L C 0.248 176.902 176.870 -0.361 0.000 1.205 141 L CA -0.435 53.978 54.840 -0.710 0.000 0.907 141 L CB 0.379 42.286 42.059 -0.252 0.000 1.153 141 L HN 0.511 nan 8.230 nan 0.000 0.490 142 D N 3.300 123.507 120.400 -0.322 0.000 2.458 142 D HA -0.012 4.628 4.640 0.000 0.000 0.243 142 D C 1.179 177.412 176.300 -0.111 0.000 1.146 142 D CA -0.077 53.824 54.000 -0.165 0.000 0.877 142 D CB 0.797 41.525 40.800 -0.119 0.000 1.176 142 D HN 0.527 nan 8.370 nan 0.000 0.461 143 L N 6.559 127.730 121.223 -0.086 0.000 1.976 143 L HA -0.170 4.170 4.340 0.000 0.000 0.223 143 L C -0.508 176.303 176.870 -0.098 0.000 1.081 143 L CA 2.023 56.792 54.840 -0.118 0.000 0.784 143 L CB -1.625 40.322 42.059 -0.187 0.000 0.896 143 L HN 0.648 nan 8.230 nan 0.000 0.438 144 P HA -0.147 nan 4.420 nan 0.000 0.224 144 P C 0.210 177.486 177.300 -0.040 0.000 1.142 144 P CA 1.451 64.520 63.100 -0.053 0.000 0.778 144 P CB -0.025 31.657 31.700 -0.031 0.000 0.764 145 D N -1.414 118.958 120.400 -0.046 0.000 2.369 145 D HA 0.262 4.902 4.640 0.000 0.000 0.211 145 D C 1.423 177.707 176.300 -0.027 0.000 1.077 145 D CA 0.688 54.670 54.000 -0.030 0.000 0.842 145 D CB -0.036 40.741 40.800 -0.040 0.000 0.947 145 D HN 0.167 nan 8.370 nan 0.000 0.509 146 G N -0.431 108.342 108.800 -0.044 0.000 2.148 146 G HA2 -0.071 3.889 3.960 0.000 0.000 0.157 146 G HA3 -0.071 3.889 3.960 0.000 0.000 0.157 146 G C 0.650 175.522 174.900 -0.048 0.000 1.012 146 G CA -0.321 44.760 45.100 -0.032 0.000 0.677 146 G HN 0.513 nan 8.290 nan 0.000 0.506 147 G N -0.989 107.769 108.800 -0.070 0.000 2.522 147 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 147 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 147 G C -0.536 174.312 174.900 -0.088 0.000 1.210 147 G CA -0.370 44.706 45.100 -0.041 0.000 0.960 147 G HN 0.578 nan 8.290 nan 0.000 0.497 148 H N -0.649 118.215 119.070 -0.343 0.000 2.499 148 H HA 0.412 4.968 4.556 0.000 0.000 0.340 148 H C 1.575 176.728 175.328 -0.292 0.000 1.148 148 H CA -0.791 55.002 56.048 -0.424 0.000 1.215 148 H CB 1.290 30.649 29.762 -0.672 0.000 1.529 148 H HN 0.211 nan 8.280 nan 0.000 0.510 149 L N 1.515 122.276 121.223 -0.771 0.000 2.010 149 L HA -0.275 4.065 4.340 0.000 0.000 0.219 149 L C 2.332 179.192 176.870 -0.017 0.000 1.077 149 L CA 2.173 56.803 54.840 -0.350 0.000 0.773 149 L CB -1.030 40.809 42.059 -0.366 0.000 0.892 149 L HN 0.830 nan 8.230 nan 0.000 0.436 150 T N -4.286 110.327 114.554 0.098 0.000 3.026 150 T HA -0.229 4.121 4.350 0.000 0.000 0.271 150 T C 1.233 176.268 174.700 0.558 0.000 1.149 150 T CA 1.389 63.747 62.100 0.431 0.000 1.088 150 T CB -0.758 68.445 68.868 0.558 0.000 0.857 150 T HN 0.558 nan 8.240 nan 0.000 0.551 151 H N 0.791 120.008 119.070 0.244 0.000 2.551 151 H HA 0.482 5.038 4.556 0.000 0.000 0.271 151 H C 1.104 176.452 175.328 0.033 0.000 0.984 151 H CA -0.433 55.696 56.048 0.135 0.000 1.164 151 H CB 0.331 30.145 29.762 0.086 0.000 1.437 151 H HN 0.619 nan 8.280 nan 0.000 0.550 152 G N 1.223 110.140 108.800 0.195 0.000 2.931 152 G HA2 0.040 4.000 3.960 0.000 0.000 0.675 152 G HA3 0.040 4.000 3.960 0.000 0.000 0.675 152 G C -1.681 173.344 174.900 0.208 0.000 1.339 152 G CA -0.948 44.236 45.100 0.140 0.000 0.866 152 G HN 0.161 nan 8.290 nan 0.000 0.616 153 F N 4.390 124.338 119.950 -0.003 0.000 3.240 153 F HA 0.710 5.237 4.527 0.000 0.000 0.370 153 F C -0.501 175.287 175.800 -0.020 0.000 1.271 153 F CA -0.894 57.089 58.000 -0.028 0.000 1.224 153 F CB 0.948 39.923 39.000 -0.043 0.000 1.624 153 F HN 0.972 nan 8.300 nan 0.000 0.658 154 M N 3.545 122.922 119.600 -0.371 0.000 2.683 154 M HA 0.835 5.315 4.480 0.000 0.000 0.274 154 M C -1.209 174.906 176.300 -0.310 0.000 1.272 154 M CA -0.575 54.461 55.300 -0.440 0.000 0.833 154 M CB 2.363 34.841 32.600 -0.204 0.000 1.708 154 M HN 0.430 nan 8.290 nan 0.000 0.463 155 T N -3.300 111.100 114.554 -0.257 0.000 2.804 155 T HA 0.404 4.754 4.350 0.000 0.000 0.272 155 T C 0.471 175.113 174.700 -0.097 0.000 0.986 155 T CA 0.027 62.042 62.100 -0.141 0.000 0.999 155 T CB 0.846 69.639 68.868 -0.125 0.000 1.307 155 T HN 0.797 nan 8.240 nan 0.000 0.586 156 D N -0.528 119.834 120.400 -0.063 0.000 2.371 156 D HA -0.015 4.625 4.640 0.000 0.000 0.221 156 D C 1.077 177.349 176.300 -0.047 0.000 0.986 156 D CA 0.603 54.576 54.000 -0.046 0.000 0.899 156 D CB 0.032 40.813 40.800 -0.031 0.000 0.902 156 D HN 0.641 nan 8.370 nan 0.000 0.530 157 K N -0.836 119.528 120.400 -0.060 0.000 2.450 157 K HA 0.184 4.504 4.320 0.000 0.000 0.206 157 K C 0.457 177.015 176.600 -0.070 0.000 1.148 157 K CA -0.171 56.083 56.287 -0.054 0.000 1.014 157 K CB 1.572 34.046 32.500 -0.043 0.000 0.966 157 K HN -0.076 nan 8.250 nan 0.000 0.566 158 K N 1.348 121.686 120.400 -0.103 0.000 2.546 158 K HA 0.260 4.580 4.320 0.000 0.000 0.264 158 K C -1.651 174.842 176.600 -0.179 0.000 0.937 158 K CA -0.619 55.594 56.287 -0.123 0.000 0.833 158 K CB 1.818 34.248 32.500 -0.118 0.000 1.378 158 K HN -0.213 nan 8.250 nan 0.000 0.432 159 K N 4.018 124.322 120.400 -0.161 0.000 2.281 159 K HA 0.249 4.569 4.320 0.000 0.000 0.272 159 K C 0.377 176.857 176.600 -0.200 0.000 1.048 159 K CA -0.248 55.930 56.287 -0.182 0.000 0.898 159 K CB 0.965 33.387 32.500 -0.131 0.000 1.128 159 K HN 0.413 nan 8.250 nan 0.000 0.460 160 I N 0.737 121.129 120.570 -0.297 0.000 2.512 160 I HA -0.113 4.057 4.170 0.000 0.000 0.247 160 I C 1.221 177.331 176.117 -0.011 0.000 1.094 160 I CA 0.614 61.798 61.300 -0.192 0.000 1.427 160 I CB 0.042 37.852 38.000 -0.317 0.000 1.149 160 I HN 0.465 nan 8.210 nan 0.000 0.438 161 S N 0.910 116.650 115.700 0.068 0.000 2.572 161 S HA 0.289 4.759 4.470 0.000 0.000 0.279 161 S C 1.494 176.196 174.600 0.169 0.000 1.341 161 S CA -0.011 58.303 58.200 0.188 0.000 1.043 161 S CB 1.101 64.462 63.200 0.268 0.000 0.887 161 S HN 0.310 nan 8.310 nan 0.000 0.516 162 A N 4.278 127.252 122.820 0.257 0.000 1.908 162 A HA -0.064 4.256 4.320 0.000 0.000 0.218 162 A C 2.257 180.195 177.584 0.590 0.000 1.181 162 A CA 2.429 54.700 52.037 0.390 0.000 0.627 162 A CB -1.769 17.498 19.000 0.445 0.000 0.818 162 A HN 0.920 nan 8.150 nan 0.000 0.445 163 T N 0.094 115.008 114.554 0.601 0.000 2.684 163 T HA -0.121 4.229 4.350 0.000 0.000 0.267 163 T C 2.018 176.945 174.700 0.379 0.000 1.036 163 T CA 1.817 64.258 62.100 0.568 0.000 1.148 163 T CB -0.355 68.705 68.868 0.320 0.000 0.863 163 T HN 0.452 nan 8.240 nan 0.000 0.436 164 S N 0.348 116.171 115.700 0.206 0.000 2.603 164 S HA 0.208 4.678 4.470 0.000 0.000 0.229 164 S C 1.731 176.332 174.600 0.002 0.000 0.972 164 S CA 0.283 58.539 58.200 0.094 0.000 0.935 164 S CB -0.297 62.916 63.200 0.023 0.000 0.769 164 S HN 0.413 nan 8.310 nan 0.000 0.536 165 I N -0.710 119.810 120.570 -0.083 0.000 2.685 165 I HA 0.068 4.238 4.170 0.000 0.000 0.251 165 I C 1.066 176.906 176.117 -0.461 0.000 1.102 165 I CA 0.860 61.949 61.300 -0.353 0.000 1.442 165 I CB -0.063 37.540 38.000 -0.662 0.000 1.194 165 I HN 0.217 nan 8.210 nan 0.000 0.448 166 F N 0.266 120.126 119.950 -0.151 0.000 2.710 166 F HA 0.178 4.705 4.527 0.000 0.000 0.298 166 F C 0.393 175.640 175.800 -0.921 0.000 1.137 166 F CA 0.294 57.959 58.000 -0.559 0.000 1.444 166 F CB -0.241 38.386 39.000 -0.620 0.000 1.111 166 F HN -0.151 nan 8.300 nan 0.000 0.580 167 F N -1.021 118.950 119.950 0.035 0.000 2.664 167 F HA 0.489 5.016 4.527 0.000 0.000 0.329 167 F C -0.014 175.818 175.800 0.053 0.000 1.090 167 F CA -1.466 56.534 58.000 0.001 0.000 0.978 167 F CB 0.760 39.727 39.000 -0.056 0.000 1.378 167 F HN -0.451 nan 8.300 nan 0.000 0.495 168 E N 1.387 121.769 120.200 0.303 0.000 2.063 168 E HA 0.303 4.653 4.350 0.000 0.000 0.265 168 E C -0.950 175.847 176.600 0.328 0.000 0.919 168 E CA -0.341 56.221 56.400 0.270 0.000 0.756 168 E CB 1.389 31.235 29.700 0.243 0.000 1.120 168 E HN 0.561 nan 8.360 nan 0.000 0.414 169 S N 2.576 118.415 115.700 0.232 0.000 2.549 169 S HA 0.761 5.231 4.470 0.000 0.000 0.297 169 S C 0.036 174.639 174.600 0.006 0.000 1.115 169 S CA -0.876 57.414 58.200 0.150 0.000 1.059 169 S CB 1.765 65.002 63.200 0.061 0.000 1.046 169 S HN 0.481 nan 8.310 nan 0.000 0.506 170 M N 2.876 122.361 119.600 -0.193 0.000 2.238 170 M HA 0.610 5.090 4.480 0.000 0.000 0.278 170 M C -0.894 175.218 176.300 -0.313 0.000 1.040 170 M CA -0.456 54.577 55.300 -0.445 0.000 0.969 170 M CB 1.797 33.683 32.600 -1.191 0.000 1.694 170 M HN 1.014 nan 8.290 nan 0.000 0.472 171 A N 3.414 126.093 122.820 -0.234 0.000 2.271 171 A HA 0.757 5.078 4.320 0.000 0.000 0.288 171 A C -1.455 176.010 177.584 -0.199 0.000 1.094 171 A CA -0.324 51.553 52.037 -0.265 0.000 0.828 171 A CB 0.437 19.301 19.000 -0.226 0.000 1.091 171 A HN 0.837 nan 8.150 nan 0.000 0.493 172 Y N -1.055 119.178 120.300 -0.111 0.000 2.468 172 Y HA 0.749 5.299 4.550 0.000 0.000 0.342 172 Y C -0.119 175.711 175.900 -0.116 0.000 1.021 172 Y CA -1.372 56.656 58.100 -0.120 0.000 1.079 172 Y CB 0.963 39.344 38.460 -0.132 0.000 1.226 172 Y HN 0.636 nan 8.280 nan 0.000 0.460 173 K N 1.552 122.023 120.400 0.118 0.000 2.416 173 K HA 0.761 5.081 4.320 0.000 0.000 0.244 173 K C -0.830 175.805 176.600 0.058 0.000 1.044 173 K CA -1.166 55.151 56.287 0.049 0.000 0.972 173 K CB 1.891 34.399 32.500 0.012 0.000 1.286 173 K HN 0.662 nan 8.250 nan 0.000 0.500 174 V N -1.370 118.562 119.914 0.030 0.000 2.815 174 V HA 0.363 4.483 4.120 0.000 0.000 0.314 174 V C -0.262 175.867 176.094 0.059 0.000 1.064 174 V CA -1.176 61.150 62.300 0.045 0.000 0.952 174 V CB 1.660 33.527 31.823 0.074 0.000 1.020 174 V HN 0.691 nan 8.190 nan 0.000 0.439 175 N N 4.555 123.308 118.700 0.088 0.000 2.440 175 N HA 0.162 4.902 4.740 0.000 0.000 0.265 175 N C -1.403 174.154 175.510 0.078 0.000 1.239 175 N CA -1.341 51.758 53.050 0.082 0.000 0.909 175 N CB 1.417 39.969 38.487 0.108 0.000 1.066 175 N HN 0.657 nan 8.380 nan 0.000 0.474 176 P HA -0.005 nan 4.420 nan 0.000 0.239 176 P C -0.279 177.046 177.300 0.041 0.000 1.184 176 P CA 0.810 63.933 63.100 0.039 0.000 0.760 176 P CB 0.525 32.240 31.700 0.024 0.000 0.884 177 D N -1.068 119.364 120.400 0.054 0.000 2.441 177 D HA 0.017 4.657 4.640 0.000 0.000 0.210 177 D C 1.554 177.900 176.300 0.077 0.000 1.102 177 D CA 0.964 54.995 54.000 0.051 0.000 0.840 177 D CB 0.480 41.304 40.800 0.040 0.000 0.990 177 D HN 0.311 nan 8.370 nan 0.000 0.505 178 T N -4.129 110.498 114.554 0.122 0.000 2.986 178 T HA 0.327 4.677 4.350 0.000 0.000 0.264 178 T C 1.688 176.523 174.700 0.225 0.000 0.964 178 T CA 0.748 62.979 62.100 0.218 0.000 0.895 178 T CB 1.051 70.087 68.868 0.280 0.000 1.163 178 T HN 0.069 nan 8.240 nan 0.000 0.517 179 G N 0.827 109.700 108.800 0.122 0.000 2.189 179 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 179 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 179 G C -0.120 174.809 174.900 0.048 0.000 0.975 179 G CA 0.486 45.602 45.100 0.026 0.000 0.644 179 G HN 0.652 nan 8.290 nan 0.000 0.537 180 Y N -0.160 120.228 120.300 0.146 0.000 2.354 180 Y HA 0.619 5.169 4.550 0.000 0.000 0.322 180 Y C 1.468 177.478 175.900 0.185 0.000 1.253 180 Y CA -1.039 57.209 58.100 0.246 0.000 1.272 180 Y CB 0.731 39.300 38.460 0.182 0.000 1.255 180 Y HN 0.110 nan 8.280 nan 0.000 0.500 181 I N 2.474 123.236 120.570 0.319 0.000 2.598 181 I HA -0.087 4.083 4.170 0.000 0.000 0.284 181 I C 0.236 176.276 176.117 -0.129 0.000 1.140 181 I CA 0.306 61.541 61.300 -0.108 0.000 1.420 181 I CB 0.205 37.870 38.000 -0.559 0.000 1.387 181 I HN 0.543 nan 8.210 nan 0.000 0.553 182 D N 7.117 127.447 120.400 -0.116 0.000 2.435 182 D HA -0.006 4.634 4.640 0.000 0.000 0.230 182 D C 0.640 176.848 176.300 -0.154 0.000 1.215 182 D CA 0.074 54.049 54.000 -0.043 0.000 0.947 182 D CB 0.335 41.128 40.800 -0.011 0.000 1.048 182 D HN 0.340 nan 8.370 nan 0.000 0.512 183 Y N 1.474 121.725 120.300 -0.082 0.000 2.293 183 Y HA -0.123 4.428 4.550 0.000 0.000 0.291 183 Y C 2.070 177.911 175.900 -0.097 0.000 1.137 183 Y CA 0.650 58.671 58.100 -0.130 0.000 1.202 183 Y CB 0.092 38.485 38.460 -0.112 0.000 0.990 183 Y HN 0.346 nan 8.280 nan 0.000 0.537 184 D N -0.124 120.328 120.400 0.086 0.000 2.097 184 D HA -0.165 4.475 4.640 0.000 0.000 0.195 184 D C 2.232 178.535 176.300 0.005 0.000 0.989 184 D CA 1.187 55.209 54.000 0.037 0.000 0.827 184 D CB -0.177 40.641 40.800 0.029 0.000 0.966 184 D HN 0.135 nan 8.370 nan 0.000 0.456 185 R N 0.948 121.443 120.500 -0.009 0.000 2.092 185 R HA -0.092 4.248 4.340 0.000 0.000 0.231 185 R C 2.143 178.424 176.300 -0.031 0.000 1.119 185 R CA 0.685 56.775 56.100 -0.016 0.000 0.970 185 R CB -0.945 29.347 30.300 -0.013 0.000 0.864 185 R HN 0.173 nan 8.270 nan 0.000 0.440 186 L N 1.070 122.246 121.223 -0.078 0.000 2.017 186 L HA -0.073 4.267 4.340 0.000 0.000 0.208 186 L C 2.097 178.936 176.870 -0.051 0.000 1.073 186 L CA 2.278 57.053 54.840 -0.109 0.000 0.745 186 L CB -0.933 40.921 42.059 -0.341 0.000 0.894 186 L HN 0.446 nan 8.230 nan 0.000 0.432 187 E N -0.581 119.600 120.200 -0.033 0.000 2.118 187 E HA -0.267 4.083 4.350 0.000 0.000 0.195 187 E C 1.932 178.531 176.600 -0.001 0.000 0.992 187 E CA 1.680 58.078 56.400 -0.004 0.000 0.804 187 E CB -0.066 29.640 29.700 0.011 0.000 0.741 187 E HN 0.707 nan 8.360 nan 0.000 0.458 188 E N -0.006 120.191 120.200 -0.004 0.000 2.028 188 E HA -0.144 4.206 4.350 0.000 0.000 0.190 188 E C 2.026 178.622 176.600 -0.006 0.000 0.984 188 E CA 0.983 57.380 56.400 -0.004 0.000 0.800 188 E CB -0.068 29.630 29.700 -0.003 0.000 0.758 188 E HN 0.227 nan 8.360 nan 0.000 0.448 189 N N 0.944 119.643 118.700 -0.002 0.000 2.289 189 N HA -0.127 4.613 4.740 0.000 0.000 0.184 189 N C 1.584 177.112 175.510 0.031 0.000 1.016 189 N CA 1.119 54.174 53.050 0.007 0.000 0.872 189 N CB -0.345 38.142 38.487 -0.000 0.000 0.973 189 N HN 0.142 nan 8.380 nan 0.000 0.433 190 A N 1.147 123.988 122.820 0.034 0.000 1.978 190 A HA -0.119 4.201 4.320 0.000 0.000 0.220 190 A C 2.158 179.719 177.584 -0.039 0.000 1.170 190 A CA 1.184 53.255 52.037 0.056 0.000 0.636 190 A CB -0.368 18.664 19.000 0.054 0.000 0.810 190 A HN 0.258 nan 8.150 nan 0.000 0.448 191 R N -0.839 119.619 120.500 -0.070 0.000 2.189 191 R HA 0.112 4.452 4.340 0.000 0.000 0.218 191 R C 1.583 177.685 176.300 -0.329 0.000 1.074 191 R CA 0.975 56.988 56.100 -0.145 0.000 0.991 191 R CB -0.239 30.027 30.300 -0.057 0.000 0.883 191 R HN 0.508 nan 8.270 nan 0.000 0.457 192 L N -1.771 119.320 121.223 -0.220 0.000 2.316 192 L HA 0.077 4.417 4.340 0.000 0.000 0.207 192 L C 1.658 178.422 176.870 -0.178 0.000 1.070 192 L CA 0.258 54.984 54.840 -0.190 0.000 0.820 192 L CB -0.065 41.979 42.059 -0.025 0.000 0.992 192 L HN 0.072 nan 8.230 nan 0.000 0.466 193 F N 0.524 120.332 119.950 -0.237 0.000 2.473 193 F HA 0.051 4.579 4.527 0.000 0.000 0.294 193 F C 0.634 176.431 175.800 -0.005 0.000 1.103 193 F CA 0.135 58.085 58.000 -0.083 0.000 1.442 193 F CB -0.186 38.801 39.000 -0.020 0.000 1.097 193 F HN 0.173 nan 8.300 nan 0.000 0.547 194 H N -0.521 118.547 119.070 -0.004 0.000 2.750 194 H HA -0.119 4.437 4.556 0.000 0.000 0.327 194 H C -2.364 172.874 175.328 -0.151 0.000 1.199 194 H CA 0.021 56.018 56.048 -0.085 0.000 1.149 194 H CB -1.838 27.851 29.762 -0.123 0.000 1.543 194 H HN 0.183 nan 8.280 nan 0.000 0.427 195 P HA -0.005 nan 4.420 nan 0.000 0.269 195 P C 0.413 177.744 177.300 0.051 0.000 1.209 195 P CA -0.063 63.080 63.100 0.072 0.000 0.776 195 P CB 1.203 33.038 31.700 0.224 0.000 0.876 196 K N 1.096 121.519 120.400 0.039 0.000 2.356 196 K HA 0.196 4.516 4.320 0.000 0.000 0.195 196 K C 0.518 177.185 176.600 0.112 0.000 1.037 196 K CA 0.240 56.559 56.287 0.055 0.000 1.014 196 K CB 0.255 32.786 32.500 0.052 0.000 0.815 196 K HN 0.424 nan 8.250 nan 0.000 0.507 197 L N 0.773 122.060 121.223 0.106 0.000 2.588 197 L HA 0.426 4.766 4.340 0.000 0.000 0.263 197 L C -1.721 175.224 176.870 0.126 0.000 0.935 197 L CA -0.494 54.429 54.840 0.138 0.000 0.891 197 L CB 1.623 43.746 42.059 0.107 0.000 1.318 197 L HN -0.135 nan 8.230 nan 0.000 0.409 198 I N 5.374 126.039 120.570 0.159 0.000 2.377 198 I HA 0.437 4.607 4.170 0.000 0.000 0.293 198 I C -0.403 175.802 176.117 0.147 0.000 0.987 198 I CA -0.578 60.822 61.300 0.167 0.000 1.185 198 I CB 1.832 39.939 38.000 0.178 0.000 1.341 198 I HN 0.468 nan 8.210 nan 0.000 0.455 199 I N 5.230 125.864 120.570 0.107 0.000 2.353 199 I HA 0.471 4.641 4.170 0.000 0.000 0.293 199 I C 0.251 176.409 176.117 0.070 0.000 0.992 199 I CA -0.424 60.880 61.300 0.008 0.000 1.268 199 I CB 1.659 39.514 38.000 -0.240 0.000 1.387 199 I HN 0.604 nan 8.210 nan 0.000 0.478 200 A N 5.177 128.051 122.820 0.090 0.000 2.399 200 A HA 0.829 5.149 4.320 0.000 0.000 0.327 200 A C -0.042 177.648 177.584 0.175 0.000 1.367 200 A CA -0.374 51.776 52.037 0.188 0.000 0.842 200 A CB 0.439 19.649 19.000 0.350 0.000 1.142 200 A HN 0.921 nan 8.150 nan 0.000 0.495 201 G N 0.647 109.531 108.800 0.139 0.000 2.596 201 G HA2 0.642 4.602 3.960 0.000 0.000 0.296 201 G HA3 0.642 4.602 3.960 0.000 0.000 0.296 201 G C -0.802 174.266 174.900 0.281 0.000 1.513 201 G CA 0.206 45.440 45.100 0.224 0.000 0.851 201 G HN 1.364 nan 8.290 nan 0.000 0.548 202 T N -1.922 112.769 114.554 0.228 0.000 2.896 202 T HA 0.723 5.073 4.350 0.000 0.000 0.297 202 T C 0.464 175.203 174.700 0.065 0.000 1.108 202 T CA -0.111 62.070 62.100 0.136 0.000 1.004 202 T CB 1.981 70.908 68.868 0.097 0.000 1.159 202 T HN 0.468 nan 8.240 nan 0.000 0.499 203 S N -0.309 115.381 115.700 -0.016 0.000 2.497 203 S HA 0.251 4.721 4.470 0.000 0.000 0.218 203 S C 0.482 174.893 174.600 -0.315 0.000 1.023 203 S CA -0.156 57.967 58.200 -0.129 0.000 0.913 203 S CB 0.073 63.310 63.200 0.061 0.000 0.800 203 S HN 0.912 nan 8.310 nan 0.000 0.505 204 C N 1.765 120.975 119.300 -0.150 0.000 3.432 204 C HA 0.557 5.018 4.460 0.000 0.000 0.242 204 C C -1.711 173.284 174.990 0.008 0.000 1.152 204 C CA -0.528 58.413 59.018 -0.128 0.000 1.242 204 C CB -0.925 26.762 27.740 -0.089 0.000 1.802 204 C HN 0.464 nan 8.230 nan 0.000 0.577 205 Y N 2.865 123.063 120.300 -0.170 0.000 2.332 205 Y HA 0.430 4.980 4.550 0.000 0.000 0.325 205 Y C 0.796 176.609 175.900 -0.144 0.000 1.054 205 Y CA 0.016 58.035 58.100 -0.135 0.000 1.119 205 Y CB 1.924 40.336 38.460 -0.080 0.000 1.168 205 Y HN 0.482 nan 8.280 nan 0.000 0.439 206 S N 4.447 119.879 115.700 -0.447 0.000 2.650 206 S HA 0.291 4.761 4.470 0.000 0.000 0.219 206 S C 0.290 174.646 174.600 -0.407 0.000 0.960 206 S CA -0.049 57.923 58.200 -0.381 0.000 0.925 206 S CB -0.138 62.864 63.200 -0.330 0.000 0.775 206 S HN 0.451 nan 8.310 nan 0.000 0.525 207 R N 1.651 121.766 120.500 -0.641 0.000 2.854 207 R HA 0.477 4.818 4.340 0.000 0.000 0.271 207 R C -0.498 175.780 176.300 -0.036 0.000 0.996 207 R CA -0.807 55.075 56.100 -0.365 0.000 0.961 207 R CB 0.359 30.361 30.300 -0.495 0.000 1.182 207 R HN 0.256 nan 8.270 nan 0.000 0.479 208 N N 1.149 119.874 118.700 0.041 0.000 2.415 208 N HA 0.135 4.875 4.740 0.000 0.000 0.248 208 N C -0.099 175.458 175.510 0.079 0.000 1.271 208 N CA 0.108 53.194 53.050 0.061 0.000 0.913 208 N CB 0.708 39.217 38.487 0.036 0.000 1.129 208 N HN 0.261 nan 8.380 nan 0.000 0.444 209 L N 0.543 121.675 121.223 -0.150 0.000 2.325 209 L HA 0.172 4.512 4.340 0.000 0.000 0.279 209 L C 0.795 177.401 176.870 -0.440 0.000 1.054 209 L CA -0.667 54.025 54.840 -0.247 0.000 0.804 209 L CB 0.921 42.669 42.059 -0.518 0.000 1.200 209 L HN 0.360 nan 8.230 nan 0.000 0.436 210 D N 1.723 122.007 120.400 -0.195 0.000 2.600 210 D HA -0.014 4.626 4.640 0.000 0.000 0.226 210 D C 0.812 176.956 176.300 -0.260 0.000 1.119 210 D CA 0.060 53.854 54.000 -0.343 0.000 1.051 210 D CB 0.220 40.578 40.800 -0.738 0.000 1.106 210 D HN 0.326 nan 8.370 nan 0.000 0.491 211 Y N 0.758 120.962 120.300 -0.160 0.000 2.151 211 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 211 Y C 2.562 178.176 175.900 -0.477 0.000 1.166 211 Y CA 1.378 59.341 58.100 -0.229 0.000 1.163 211 Y CB -0.780 37.580 38.460 -0.166 0.000 0.974 211 Y HN 0.362 nan 8.280 nan 0.000 0.511 212 G N -0.665 107.733 108.800 -0.671 0.000 2.418 212 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 212 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 212 G C 1.794 176.592 174.900 -0.169 0.000 1.158 212 G CA 1.152 45.930 45.100 -0.537 0.000 0.771 212 G HN 0.263 nan 8.290 nan 0.000 0.545 213 R N 0.426 120.815 120.500 -0.185 0.000 2.061 213 R HA 0.113 4.453 4.340 0.000 0.000 0.230 213 R C 2.598 178.890 176.300 -0.013 0.000 1.140 213 R CA 1.148 57.174 56.100 -0.124 0.000 0.940 213 R CB -0.914 29.222 30.300 -0.274 0.000 0.839 213 R HN 0.348 nan 8.270 nan 0.000 0.429 214 L N 0.431 121.675 121.223 0.036 0.000 2.189 214 L HA -0.203 4.137 4.340 0.000 0.000 0.214 214 L C 2.572 179.501 176.870 0.099 0.000 1.097 214 L CA 1.565 56.463 54.840 0.097 0.000 0.764 214 L CB -0.457 41.688 42.059 0.144 0.000 0.900 214 L HN 0.198 nan 8.230 nan 0.000 0.436 215 R N 0.858 121.408 120.500 0.083 0.000 2.090 215 R HA -0.116 4.224 4.340 0.000 0.000 0.228 215 R C 2.125 178.484 176.300 0.099 0.000 1.110 215 R CA 1.458 57.624 56.100 0.110 0.000 0.973 215 R CB -0.154 30.223 30.300 0.128 0.000 0.869 215 R HN 0.243 nan 8.270 nan 0.000 0.440 216 K N -0.004 120.436 120.400 0.066 0.000 2.026 216 K HA -0.090 4.230 4.320 0.000 0.000 0.208 216 K C 2.084 178.717 176.600 0.055 0.000 1.048 216 K CA 1.884 58.203 56.287 0.054 0.000 0.929 216 K CB -0.288 32.229 32.500 0.029 0.000 0.713 216 K HN 0.202 nan 8.250 nan 0.000 0.439 217 I N 1.110 121.713 120.570 0.055 0.000 2.286 217 I HA -0.277 3.893 4.170 0.000 0.000 0.248 217 I C 2.573 178.731 176.117 0.070 0.000 1.115 217 I CA 1.088 62.420 61.300 0.053 0.000 1.392 217 I CB -0.486 37.542 38.000 0.046 0.000 1.065 217 I HN 0.175 nan 8.210 nan 0.000 0.418 218 A N 0.732 123.612 122.820 0.099 0.000 1.855 218 A HA -0.207 4.113 4.320 0.000 0.000 0.215 218 A C 1.984 179.622 177.584 0.090 0.000 1.191 218 A CA 1.848 53.956 52.037 0.119 0.000 0.613 218 A CB -0.572 18.548 19.000 0.200 0.000 0.829 218 A HN 0.339 nan 8.150 nan 0.000 0.442 219 D N -0.569 119.893 120.400 0.104 0.000 2.178 219 D HA -0.156 4.485 4.640 0.000 0.000 0.201 219 D C 1.810 178.131 176.300 0.035 0.000 0.980 219 D CA 1.282 55.323 54.000 0.069 0.000 0.842 219 D CB -0.335 40.515 40.800 0.084 0.000 0.948 219 D HN 0.703 nan 8.370 nan 0.000 0.472 220 E N 0.572 120.796 120.200 0.041 0.000 2.085 220 E HA -0.130 4.220 4.350 0.000 0.000 0.194 220 E C 1.071 177.688 176.600 0.029 0.000 0.994 220 E CA 0.758 57.176 56.400 0.031 0.000 0.801 220 E CB 0.163 29.882 29.700 0.031 0.000 0.743 220 E HN 0.206 nan 8.360 nan 0.000 0.453 221 N N -0.707 118.014 118.700 0.035 0.000 2.270 221 N HA 0.033 4.773 4.740 0.000 0.000 0.198 221 N C 0.657 176.174 175.510 0.012 0.000 1.117 221 N CA 0.717 53.792 53.050 0.042 0.000 0.845 221 N CB 1.274 39.797 38.487 0.060 0.000 0.980 221 N HN 0.268 nan 8.380 nan 0.000 0.486 222 G N 0.886 109.675 108.800 -0.019 0.000 2.168 222 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 222 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 222 G C 0.289 175.095 174.900 -0.156 0.000 0.997 222 G CA 0.565 45.614 45.100 -0.085 0.000 0.708 222 G HN 0.585 nan 8.290 nan 0.000 0.520 223 A N -1.047 121.720 122.820 -0.088 0.000 2.252 223 A HA 0.797 5.117 4.320 0.000 0.000 0.305 223 A C -0.125 177.382 177.584 -0.129 0.000 1.097 223 A CA -0.602 51.386 52.037 -0.083 0.000 0.849 223 A CB 0.696 19.722 19.000 0.042 0.000 1.142 223 A HN 0.516 nan 8.150 nan 0.000 0.499 224 Y N -0.626 119.662 120.300 -0.020 0.000 2.320 224 Y HA 0.443 4.993 4.550 0.000 0.000 0.324 224 Y C 0.092 176.094 175.900 0.170 0.000 1.190 224 Y CA -0.150 57.921 58.100 -0.048 0.000 1.215 224 Y CB 1.443 39.869 38.460 -0.056 0.000 1.221 224 Y HN 0.482 nan 8.280 nan 0.000 0.486 225 L N 5.520 127.119 121.223 0.627 0.000 2.295 225 L HA 0.468 4.808 4.340 0.000 0.000 0.281 225 L C -0.830 176.225 176.870 0.308 0.000 1.018 225 L CA -0.570 54.512 54.840 0.402 0.000 0.841 225 L CB 0.523 42.777 42.059 0.326 0.000 1.218 225 L HN 0.691 nan 8.230 nan 0.000 0.424 226 M N 4.779 124.502 119.600 0.205 0.000 2.180 226 M HA 0.731 5.211 4.480 0.000 0.000 0.350 226 M C -0.653 175.691 176.300 0.073 0.000 1.125 226 M CA -0.409 54.966 55.300 0.125 0.000 1.031 226 M CB 1.321 33.984 32.600 0.105 0.000 1.623 226 M HN 0.760 nan 8.290 nan 0.000 0.451 227 A N 3.467 126.293 122.820 0.010 0.000 2.312 227 A HA 0.487 4.807 4.320 0.000 0.000 0.326 227 A C -1.065 176.509 177.584 -0.016 0.000 1.172 227 A CA -0.542 51.486 52.037 -0.015 0.000 0.821 227 A CB 0.754 19.628 19.000 -0.211 0.000 1.166 227 A HN 0.777 nan 8.150 nan 0.000 0.493 228 D N 2.991 123.419 120.400 0.047 0.000 2.438 228 D HA 0.293 4.933 4.640 0.000 0.000 0.257 228 D C 0.421 176.788 176.300 0.111 0.000 1.148 228 D CA -0.307 53.743 54.000 0.085 0.000 0.902 228 D CB 0.648 41.562 40.800 0.190 0.000 1.062 228 D HN 0.523 nan 8.370 nan 0.000 0.518 229 M N 1.195 120.827 119.600 0.052 0.000 2.631 229 M HA 0.420 4.900 4.480 0.000 0.000 0.241 229 M C 1.173 177.518 176.300 0.075 0.000 1.255 229 M CA -0.445 54.903 55.300 0.081 0.000 0.983 229 M CB 0.783 33.396 32.600 0.021 0.000 1.580 229 M HN 0.109 nan 8.290 nan 0.000 0.464 230 A N 0.575 123.425 122.820 0.050 0.000 1.927 230 A HA -0.224 4.096 4.320 0.000 0.000 0.220 230 A C 1.732 179.265 177.584 -0.085 0.000 1.185 230 A CA 2.193 54.203 52.037 -0.045 0.000 0.639 230 A CB -1.076 17.864 19.000 -0.100 0.000 0.820 230 A HN 0.753 nan 8.150 nan 0.000 0.451 231 H N -0.883 118.188 119.070 0.001 0.000 2.470 231 H HA 0.163 4.719 4.556 0.000 0.000 0.289 231 H C 1.592 176.861 175.328 -0.099 0.000 1.033 231 H CA 1.435 57.488 56.048 0.009 0.000 1.331 231 H CB 0.081 29.956 29.762 0.188 0.000 1.414 231 H HN 0.659 nan 8.280 nan 0.000 0.545 232 I N -1.537 119.097 120.570 0.106 0.000 4.009 232 I HA 0.207 4.377 4.170 0.000 0.000 0.331 232 I C 1.644 177.822 176.117 0.101 0.000 1.462 232 I CA 0.195 61.536 61.300 0.068 0.000 1.117 232 I CB 0.388 38.492 38.000 0.175 0.000 1.091 232 I HN 0.049 nan 8.210 nan 0.000 0.410 233 S N 1.803 117.568 115.700 0.108 0.000 2.380 233 S HA -0.176 4.294 4.470 0.000 0.000 0.229 233 S C 2.003 176.763 174.600 0.268 0.000 1.043 233 S CA 1.669 60.001 58.200 0.220 0.000 1.038 233 S CB -1.458 61.855 63.200 0.188 0.000 0.872 233 S HN 0.588 nan 8.310 nan 0.000 0.456 234 G N 1.507 110.425 108.800 0.197 0.000 2.402 234 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 234 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 234 G C 1.344 176.380 174.900 0.226 0.000 1.162 234 G CA 0.866 46.152 45.100 0.310 0.000 0.777 234 G HN 0.433 nan 8.290 nan 0.000 0.539 235 L N 0.690 121.973 121.223 0.099 0.000 1.994 235 L HA -0.059 4.281 4.340 0.000 0.000 0.208 235 L C 3.137 180.072 176.870 0.109 0.000 1.071 235 L CA 0.961 55.838 54.840 0.062 0.000 0.745 235 L CB -0.943 41.142 42.059 0.044 0.000 0.892 235 L HN 0.090 nan 8.230 nan 0.000 0.431 236 V N -1.183 118.829 119.914 0.163 0.000 2.317 236 V HA -0.322 3.798 4.120 0.000 0.000 0.251 236 V C 2.464 178.632 176.094 0.124 0.000 1.065 236 V CA 1.699 64.119 62.300 0.200 0.000 1.049 236 V CB -0.722 31.303 31.823 0.336 0.000 0.651 236 V HN 0.269 nan 8.190 nan 0.000 0.450 237 V N 0.172 120.108 119.914 0.038 0.000 2.343 237 V HA -0.233 3.887 4.120 0.000 0.000 0.247 237 V C 2.588 178.660 176.094 -0.035 0.000 1.051 237 V CA 2.065 64.250 62.300 -0.192 0.000 1.036 237 V CB -0.956 30.688 31.823 -0.298 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N -0.687 122.187 122.820 0.089 0.000 2.209 238 A HA 0.290 4.610 4.320 0.000 0.000 0.212 238 A C 1.960 179.566 177.584 0.036 0.000 1.158 238 A CA 1.108 53.196 52.037 0.085 0.000 0.742 238 A CB -0.695 18.351 19.000 0.078 0.000 0.790 238 A HN 1.316 nan 8.150 nan 0.000 0.472 239 G N -1.810 107.012 108.800 0.036 0.000 2.160 239 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 239 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 239 G C 0.692 175.614 174.900 0.036 0.000 1.008 239 G CA 0.421 45.542 45.100 0.036 0.000 0.724 239 G HN 0.694 nan 8.290 nan 0.000 0.514 240 V N -0.630 119.305 119.914 0.034 0.000 3.129 240 V HA 0.245 4.365 4.120 0.000 0.000 0.259 240 V C 1.462 177.580 176.094 0.039 0.000 1.116 240 V CA 1.588 63.899 62.300 0.020 0.000 1.127 240 V CB 0.276 32.093 31.823 -0.010 0.000 0.742 240 V HN 1.175 nan 8.190 nan 0.000 0.474 241 V N -3.861 116.094 119.914 0.069 0.000 3.007 241 V HA 0.669 4.790 4.120 0.000 0.000 0.311 241 V C -3.042 173.127 176.094 0.124 0.000 1.120 241 V CA -2.862 59.494 62.300 0.093 0.000 0.980 241 V CB 1.451 33.342 31.823 0.114 0.000 1.033 241 V HN 0.004 nan 8.190 nan 0.000 0.429 242 P HA 0.163 nan 4.420 nan 0.000 0.265 242 P C -0.118 177.319 177.300 0.229 0.000 1.193 242 P CA 0.503 63.711 63.100 0.181 0.000 0.765 242 P CB 0.495 32.314 31.700 0.199 0.000 0.823 243 S N 3.793 119.606 115.700 0.189 0.000 2.548 243 S HA 0.228 4.698 4.470 0.000 0.000 0.277 243 S C -1.282 173.337 174.600 0.032 0.000 1.315 243 S CA -1.330 56.965 58.200 0.159 0.000 1.050 243 S CB 0.041 63.345 63.200 0.174 0.000 0.918 243 S HN 0.334 nan 8.310 nan 0.000 0.497 244 P HA 0.090 nan 4.420 nan 0.000 0.245 244 P C 0.648 177.547 177.300 -0.668 0.000 1.206 244 P CA 0.408 62.940 63.100 -0.946 0.000 0.781 244 P CB -0.059 30.914 31.700 -1.211 0.000 0.994 245 F N 0.721 120.482 119.950 -0.315 0.000 2.748 245 F HA 0.059 4.586 4.527 0.000 0.000 0.299 245 F C 2.428 178.230 175.800 0.003 0.000 1.154 245 F CA 0.735 58.583 58.000 -0.254 0.000 1.446 245 F CB -0.515 38.118 39.000 -0.610 0.000 1.112 245 F HN -0.008 nan 8.300 nan 0.000 0.584 246 E N -0.502 119.734 120.200 0.061 0.000 2.107 246 E HA -0.174 4.176 4.350 0.000 0.000 0.191 246 E C 1.138 177.556 176.600 -0.303 0.000 0.982 246 E CA 1.306 57.635 56.400 -0.119 0.000 0.809 246 E CB 0.068 29.613 29.700 -0.259 0.000 0.756 246 E HN 0.525 nan 8.360 nan 0.000 0.459 247 H N -2.347 116.734 119.070 0.018 0.000 3.255 247 H HA 0.251 4.807 4.556 0.000 0.000 0.256 247 H C 0.301 175.566 175.328 -0.106 0.000 1.049 247 H CA -0.428 55.614 56.048 -0.009 0.000 1.202 247 H CB 0.149 29.937 29.762 0.043 0.000 1.497 247 H HN 0.009 nan 8.280 nan 0.000 0.503 248 C N 1.182 120.489 119.300 0.011 0.000 2.595 248 C HA 0.106 4.566 4.460 0.000 0.000 0.384 248 C C 1.519 176.472 174.990 -0.061 0.000 1.289 248 C CA -0.062 58.921 59.018 -0.059 0.000 2.372 248 C CB 0.695 28.372 27.740 -0.105 0.000 2.593 248 C HN 0.646 nan 8.230 nan 0.000 0.639 249 H N -0.528 118.617 119.070 0.124 0.000 2.486 249 H HA 0.290 4.846 4.556 0.000 0.000 0.287 249 H C 0.107 175.461 175.328 0.043 0.000 1.010 249 H CA 0.657 56.718 56.048 0.021 0.000 1.324 249 H CB 0.201 30.080 29.762 0.195 0.000 1.446 249 H HN 0.342 nan 8.280 nan 0.000 0.537 250 V N 0.723 120.792 119.914 0.258 0.000 2.971 250 V HA 0.340 4.460 4.120 0.000 0.000 0.309 250 V C -1.098 175.079 176.094 0.140 0.000 1.130 250 V CA -0.957 61.498 62.300 0.257 0.000 0.964 250 V CB 3.106 35.012 31.823 0.139 0.000 1.029 250 V HN -0.145 nan 8.190 nan 0.000 0.427 251 V N 2.707 122.708 119.914 0.144 0.000 2.482 251 V HA 0.592 4.712 4.120 0.000 0.000 0.295 251 V C 0.063 176.211 176.094 0.089 0.000 1.026 251 V CA -0.379 61.878 62.300 -0.071 0.000 0.856 251 V CB 2.165 33.629 31.823 -0.598 0.000 1.001 251 V HN 1.065 nan 8.190 nan 0.000 0.424 252 T N 0.851 115.419 114.554 0.023 0.000 2.945 252 T HA 0.848 5.198 4.350 0.000 0.000 0.286 252 T C -0.292 174.420 174.700 0.020 0.000 1.025 252 T CA -0.634 61.477 62.100 0.019 0.000 1.039 252 T CB 2.159 71.018 68.868 -0.014 0.000 1.068 252 T HN 0.734 nan 8.240 nan 0.000 0.497 253 T N 0.545 115.103 114.554 0.007 0.000 2.830 253 T HA 0.579 4.929 4.350 0.000 0.000 0.322 253 T C -0.434 174.251 174.700 -0.024 0.000 1.501 253 T CA -0.398 61.706 62.100 0.006 0.000 1.036 253 T CB 1.325 70.230 68.868 0.061 0.000 1.379 253 T HN 1.152 nan 8.240 nan 0.000 0.493 254 T N 0.127 114.636 114.554 -0.076 0.000 2.824 254 T HA 0.481 4.832 4.350 0.000 0.000 0.277 254 T C 1.360 176.021 174.700 -0.065 0.000 0.975 254 T CA 0.173 62.202 62.100 -0.118 0.000 0.966 254 T CB 0.924 69.531 68.868 -0.435 0.000 1.054 254 T HN 0.798 nan 8.240 nan 0.000 0.533 255 T N -3.148 111.433 114.554 0.046 0.000 3.010 255 T HA 0.151 4.501 4.350 0.000 0.000 0.257 255 T C 0.949 175.721 174.700 0.120 0.000 1.020 255 T CA -0.252 61.899 62.100 0.085 0.000 0.938 255 T CB -0.359 68.565 68.868 0.094 0.000 1.049 255 T HN 0.853 nan 8.240 nan 0.000 0.522 256 H N 1.148 120.216 119.070 -0.003 0.000 3.397 256 H HA 0.597 5.153 4.556 0.000 0.000 0.155 256 H C 0.814 176.125 175.328 -0.028 0.000 1.557 256 H CA -0.422 55.620 56.048 -0.010 0.000 1.675 256 H CB -0.208 29.538 29.762 -0.026 0.000 1.056 256 H HN 0.076 nan 8.280 nan 0.000 0.889 257 K N -1.420 118.964 120.400 -0.026 0.000 1.791 257 K HA -0.259 4.061 4.320 0.000 0.000 0.140 257 K C 1.518 178.077 176.600 -0.069 0.000 1.312 257 K CA 2.120 58.317 56.287 -0.151 0.000 0.382 257 K CB -1.825 30.446 32.500 -0.381 0.000 0.635 257 K HN 0.821 nan 8.250 nan 0.000 0.838 258 T N -0.154 114.329 114.554 -0.119 0.000 3.113 258 T HA 0.019 4.369 4.350 0.000 0.000 0.263 258 T C 1.479 176.282 174.700 0.172 0.000 1.143 258 T CA 1.264 63.350 62.100 -0.023 0.000 1.090 258 T CB 0.111 68.873 68.868 -0.176 0.000 0.922 258 T HN 0.324 nan 8.240 nan 0.000 0.521 259 L N 0.811 122.127 121.223 0.154 0.000 2.529 259 L HA 0.498 4.838 4.340 0.000 0.000 0.223 259 L C 1.307 178.321 176.870 0.241 0.000 1.113 259 L CA 0.398 55.385 54.840 0.244 0.000 0.861 259 L CB -0.892 41.250 42.059 0.139 0.000 1.012 259 L HN 0.332 nan 8.230 nan 0.000 0.461 260 R N -0.489 120.124 120.500 0.189 0.000 3.416 260 R HA -0.167 4.173 4.340 0.000 0.000 0.263 260 R C 0.415 176.786 176.300 0.118 0.000 1.053 260 R CA 0.511 56.705 56.100 0.155 0.000 0.705 260 R CB -1.622 28.789 30.300 0.184 0.000 1.124 260 R HN 0.591 nan 8.270 nan 0.000 0.444 261 G N -0.712 108.154 108.800 0.111 0.000 2.971 261 G HA2 0.528 4.488 3.960 0.000 0.000 0.235 261 G HA3 0.528 4.488 3.960 0.000 0.000 0.235 261 G C 0.291 175.242 174.900 0.086 0.000 1.351 261 G CA -0.257 44.892 45.100 0.081 0.000 1.039 261 G HN 0.499 nan 8.290 nan 0.000 0.563 262 C N -1.607 117.724 119.300 0.051 0.000 2.480 262 C HA 0.700 5.160 4.460 0.000 0.000 0.358 262 C C 0.741 175.724 174.990 -0.012 0.000 1.309 262 C CA -1.210 57.814 59.018 0.010 0.000 2.465 262 C CB -0.017 27.720 27.740 -0.005 0.000 2.379 262 C HN 0.640 nan 8.230 nan 0.000 0.642 263 R N 1.480 121.894 120.500 -0.143 0.000 2.351 263 R HA 0.525 4.865 4.340 0.000 0.000 0.318 263 R C 0.277 176.542 176.300 -0.059 0.000 1.055 263 R CA 0.912 56.850 56.100 -0.269 0.000 0.968 263 R CB 0.089 30.139 30.300 -0.418 0.000 0.974 263 R HN 1.036 nan 8.270 nan 0.000 0.439 264 A N 1.687 124.554 122.820 0.078 0.000 2.457 264 A HA 0.784 5.104 4.320 0.000 0.000 0.305 264 A C -1.192 176.444 177.584 0.086 0.000 1.110 264 A CA -0.316 51.754 52.037 0.054 0.000 0.616 264 A CB 1.269 20.275 19.000 0.010 0.000 1.371 264 A HN 0.688 nan 8.150 nan 0.000 0.525 265 G N -0.983 107.828 108.800 0.019 0.000 2.692 265 G HA2 0.666 4.626 3.960 0.000 0.000 0.291 265 G HA3 0.666 4.626 3.960 0.000 0.000 0.291 265 G C -1.208 173.650 174.900 -0.069 0.000 1.423 265 G CA -0.564 44.531 45.100 -0.009 0.000 0.843 265 G HN 0.721 nan 8.290 nan 0.000 0.486 266 M N 0.257 119.791 119.600 -0.110 0.000 2.572 266 M HA 0.560 5.040 4.480 0.000 0.000 0.299 266 M C -1.112 175.048 176.300 -0.233 0.000 1.205 266 M CA -0.610 54.553 55.300 -0.228 0.000 0.876 266 M CB 3.106 35.465 32.600 -0.401 0.000 1.728 266 M HN 0.257 nan 8.290 nan 0.000 0.458 267 I N 1.973 122.391 120.570 -0.253 0.000 2.448 267 I HA 0.383 4.553 4.170 0.000 0.000 0.281 267 I C -1.410 174.658 176.117 -0.082 0.000 1.027 267 I CA -0.344 60.898 61.300 -0.097 0.000 1.111 267 I CB 1.049 39.053 38.000 0.005 0.000 1.236 267 I HN 0.472 nan 8.210 nan 0.000 0.452 268 F N 6.546 126.555 119.950 0.098 0.000 2.394 268 F HA 0.489 5.016 4.527 0.000 0.000 0.340 268 F C -0.042 175.953 175.800 0.324 0.000 1.105 268 F CA -0.401 57.666 58.000 0.110 0.000 1.124 268 F CB 0.954 40.036 39.000 0.136 0.000 1.145 268 F HN 0.300 nan 8.300 nan 0.000 0.505 269 Y N 0.046 120.678 120.300 0.553 0.000 2.534 269 Y HA 0.689 5.240 4.550 0.000 0.000 0.345 269 Y C -0.676 175.233 175.900 0.016 0.000 1.031 269 Y CA -1.946 56.302 58.100 0.247 0.000 1.022 269 Y CB 0.978 39.464 38.460 0.044 0.000 1.292 269 Y HN 0.421 nan 8.280 nan 0.000 0.459 270 R N 2.505 122.772 120.500 -0.389 0.000 2.615 270 R HA 0.603 4.943 4.340 0.000 0.000 0.270 270 R C -0.477 175.588 176.300 -0.392 0.000 1.081 270 R CA -0.734 54.822 56.100 -0.907 0.000 1.154 270 R CB 0.976 30.399 30.300 -1.461 0.000 1.063 270 R HN 0.845 nan 8.270 nan 0.000 0.519 271 R N -0.817 119.505 120.500 -0.296 0.000 2.950 271 R HA 0.546 4.886 4.340 0.000 0.000 0.253 271 R C -0.013 176.356 176.300 0.116 0.000 1.168 271 R CA -0.174 55.935 56.100 0.015 0.000 1.014 271 R CB 1.739 32.070 30.300 0.052 0.000 1.228 271 R HN 0.821 nan 8.270 nan 0.000 0.487 272 G N -0.045 108.849 108.800 0.156 0.000 2.512 272 G HA2 -0.246 3.714 3.960 0.000 0.000 0.240 272 G HA3 -0.246 3.714 3.960 0.000 0.000 0.240 272 G C -0.958 174.033 174.900 0.151 0.000 1.246 272 G CA -0.414 44.767 45.100 0.136 0.000 0.919 272 G HN 0.416 nan 8.290 nan 0.000 0.577 273 V N 1.364 121.321 119.914 0.072 0.000 2.465 273 V HA 0.568 4.688 4.120 0.000 0.000 0.279 273 V C 1.584 177.570 176.094 -0.180 0.000 1.045 273 V CA 0.746 63.010 62.300 -0.060 0.000 0.938 273 V CB 1.415 33.215 31.823 -0.038 0.000 0.986 273 V HN 0.882 nan 8.190 nan 0.000 0.467 274 R N 2.289 122.470 120.500 -0.533 0.000 2.206 274 R HA 0.260 4.600 4.340 0.000 0.000 0.198 274 R C 0.804 176.954 176.300 -0.250 0.000 0.986 274 R CA 0.851 56.516 56.100 -0.724 0.000 1.029 274 R CB 0.509 30.090 30.300 -1.198 0.000 0.966 274 R HN 0.779 nan 8.270 nan 0.000 0.487 284 I N 1.240 121.759 120.570 -0.084 0.000 2.689 284 I HA 0.613 4.783 4.170 0.000 0.000 0.299 284 I C -0.784 175.238 176.117 -0.158 0.000 1.059 284 I CA -1.042 60.192 61.300 -0.110 0.000 1.055 284 I CB 1.521 39.445 38.000 -0.126 0.000 1.243 284 I HN 0.390 nan 8.210 nan 0.000 0.425 285 L N 2.729 123.865 121.223 -0.145 0.000 2.391 285 L HA 0.566 4.906 4.340 0.000 0.000 0.266 285 L C -1.197 175.555 176.870 -0.196 0.000 1.035 285 L CA -1.018 53.732 54.840 -0.150 0.000 0.877 285 L CB 1.080 43.117 42.059 -0.035 0.000 1.504 285 L HN 0.451 nan 8.230 nan 0.000 0.503 286 Y N -0.166 120.143 120.300 0.014 0.000 2.360 286 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 286 Y C 0.526 176.438 175.900 0.019 0.000 1.039 286 Y CA -0.414 57.706 58.100 0.033 0.000 1.109 286 Y CB 1.285 39.763 38.460 0.030 0.000 1.201 286 Y HN 0.462 nan 8.280 nan 0.000 0.458 287 N N 2.685 121.502 118.700 0.194 0.000 2.200 287 N HA 0.119 4.859 4.740 0.000 0.000 0.224 287 N C 0.766 176.278 175.510 0.003 0.000 1.179 287 N CA 0.097 53.193 53.050 0.076 0.000 0.877 287 N CB 0.364 38.883 38.487 0.053 0.000 1.072 287 N HN 0.696 nan 8.380 nan 0.000 0.519 288 L N 0.783 122.011 121.223 0.007 0.000 2.012 288 L HA -0.202 4.138 4.340 0.000 0.000 0.210 288 L C 2.373 179.019 176.870 -0.373 0.000 1.073 288 L CA 1.430 56.175 54.840 -0.157 0.000 0.748 288 L CB -0.635 41.357 42.059 -0.111 0.000 0.891 288 L HN 0.340 nan 8.230 nan 0.000 0.431 289 E N 0.806 120.749 120.200 -0.429 0.000 2.037 289 E HA -0.340 4.010 4.350 0.000 0.000 0.214 289 E C 2.233 178.530 176.600 -0.505 0.000 1.041 289 E CA 2.724 58.690 56.400 -0.724 0.000 0.872 289 E CB -0.123 29.443 29.700 -0.223 0.000 0.785 289 E HN 0.509 nan 8.360 nan 0.000 0.476 290 S N 0.284 115.826 115.700 -0.263 0.000 2.368 290 S HA -0.183 4.287 4.470 0.000 0.000 0.225 290 S C 2.188 176.679 174.600 -0.182 0.000 1.030 290 S CA 1.376 59.460 58.200 -0.193 0.000 0.999 290 S CB -0.738 62.399 63.200 -0.105 0.000 0.844 290 S HN 0.352 nan 8.310 nan 0.000 0.459 291 L N 0.861 121.979 121.223 -0.175 0.000 1.989 291 L HA -0.094 4.246 4.340 0.000 0.000 0.211 291 L C 2.758 179.530 176.870 -0.163 0.000 1.071 291 L CA 1.749 56.505 54.840 -0.141 0.000 0.749 291 L CB -0.655 41.324 42.059 -0.134 0.000 0.890 291 L HN 0.310 nan 8.230 nan 0.000 0.431 292 I N -0.285 120.136 120.570 -0.248 0.000 2.226 292 I HA -0.282 3.888 4.170 0.000 0.000 0.245 292 I C 2.285 178.299 176.117 -0.172 0.000 1.100 292 I CA 1.086 62.250 61.300 -0.227 0.000 1.374 292 I CB -0.417 37.393 38.000 -0.317 0.000 1.057 292 I HN 0.367 nan 8.210 nan 0.000 0.413 293 N N 0.531 119.079 118.700 -0.254 0.000 2.120 293 N HA -0.131 4.609 4.740 0.000 0.000 0.188 293 N C 2.012 177.531 175.510 0.014 0.000 1.024 293 N CA 1.422 54.345 53.050 -0.212 0.000 0.852 293 N CB -0.298 37.869 38.487 -0.534 0.000 1.003 293 N HN 0.189 nan 8.380 nan 0.000 0.424 294 S N 0.722 116.401 115.700 -0.035 0.000 2.382 294 S HA -0.029 4.441 4.470 0.000 0.000 0.228 294 S C 2.029 176.630 174.600 0.002 0.000 1.027 294 S CA 1.009 59.216 58.200 0.011 0.000 0.991 294 S CB -0.169 63.013 63.200 -0.030 0.000 0.823 294 S HN 0.493 nan 8.310 nan 0.000 0.469 295 A N 0.847 123.660 122.820 -0.013 0.000 1.930 295 A HA 0.015 4.335 4.320 0.000 0.000 0.217 295 A C 2.282 179.883 177.584 0.028 0.000 1.175 295 A CA 1.122 53.155 52.037 -0.006 0.000 0.627 295 A CB -0.645 18.340 19.000 -0.025 0.000 0.815 295 A HN 0.346 nan 8.150 nan 0.000 0.443 296 V N -2.245 117.709 119.914 0.066 0.000 2.307 296 V HA 0.035 4.155 4.120 0.000 0.000 0.245 296 V C 0.781 176.964 176.094 0.149 0.000 1.045 296 V CA 1.652 64.002 62.300 0.085 0.000 1.024 296 V CB -0.509 31.387 31.823 0.123 0.000 0.651 296 V HN 0.525 nan 8.190 nan 0.000 0.449 297 F N 0.670 120.649 119.950 0.049 0.000 2.615 297 F HA 0.521 5.048 4.527 0.000 0.000 0.312 297 F C -2.483 173.365 175.800 0.079 0.000 1.119 297 F CA -2.032 55.965 58.000 -0.005 0.000 0.979 297 F CB 2.160 41.063 39.000 -0.162 0.000 1.266 297 F HN -0.154 nan 8.300 nan 0.000 0.444 298 P HA 0.150 nan 4.420 nan 0.000 0.255 298 P C 0.830 177.844 177.300 -0.476 0.000 1.357 298 P CA 0.636 62.918 63.100 -1.363 0.000 0.839 298 P CB 0.170 31.259 31.700 -1.019 0.000 1.356 299 G N 1.264 109.926 108.800 -0.230 0.000 2.575 299 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 299 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 299 G C 1.292 176.168 174.900 -0.039 0.000 1.262 299 G CA 0.618 45.662 45.100 -0.094 0.000 0.807 299 G HN 0.254 nan 8.290 nan 0.000 0.567 300 L N -0.543 120.687 121.223 0.012 0.000 2.357 300 L HA 0.297 4.637 4.340 0.000 0.000 0.211 300 L C 1.643 178.547 176.870 0.056 0.000 1.075 300 L CA 0.271 55.136 54.840 0.041 0.000 0.830 300 L CB 0.082 42.186 42.059 0.075 0.000 0.996 300 L HN 0.221 nan 8.230 nan 0.000 0.467 301 Q N -1.353 118.492 119.800 0.075 0.000 2.286 301 Q HA 0.504 4.844 4.340 0.000 0.000 0.250 301 Q C 0.017 176.197 176.000 0.300 0.000 1.021 301 Q CA -0.234 55.632 55.803 0.106 0.000 0.930 301 Q CB 1.770 30.372 28.738 -0.227 0.000 1.266 301 Q HN 0.124 nan 8.270 nan 0.000 0.491 302 G N -0.610 108.360 108.800 0.284 0.000 3.310 302 G HA2 0.477 4.437 3.960 0.000 0.000 0.176 302 G HA3 0.477 4.437 3.960 0.000 0.000 0.176 302 G C -0.395 174.520 174.900 0.024 0.000 1.307 302 G CA -0.318 44.942 45.100 0.266 0.000 0.935 302 G HN 0.589 nan 8.290 nan 0.000 0.628 303 G N 1.657 110.515 108.800 0.098 0.000 2.340 303 G HA2 0.472 4.432 3.960 0.000 0.000 0.245 303 G HA3 0.472 4.432 3.960 0.000 0.000 0.245 303 G C -2.086 172.786 174.900 -0.046 0.000 1.294 303 G CA -0.359 44.643 45.100 -0.164 0.000 0.896 303 G HN 0.383 nan 8.290 nan 0.000 0.522 304 P HA 0.099 nan 4.420 nan 0.000 0.274 304 P C -0.770 176.661 177.300 0.219 0.000 1.231 304 P CA -0.347 62.797 63.100 0.074 0.000 0.790 304 P CB 0.874 32.498 31.700 -0.127 0.000 0.951 305 H N 2.104 121.210 119.070 0.061 0.000 3.014 305 H HA 0.155 4.711 4.556 0.000 0.000 0.266 305 H C 1.447 176.724 175.328 -0.085 0.000 1.455 305 H CA -0.102 55.924 56.048 -0.036 0.000 1.402 305 H CB -0.936 28.701 29.762 -0.207 0.000 1.626 305 H HN 0.325 nan 8.280 nan 0.000 0.520 306 N N 1.489 120.273 118.700 0.140 0.000 2.205 306 N HA -0.174 4.566 4.740 0.000 0.000 0.186 306 N C 1.779 177.353 175.510 0.107 0.000 1.015 306 N CA 1.042 54.147 53.050 0.092 0.000 0.862 306 N CB -0.006 38.525 38.487 0.073 0.000 0.986 306 N HN 0.728 nan 8.380 nan 0.000 0.429 307 H N -0.062 119.014 119.070 0.010 0.000 2.389 307 H HA 0.130 4.686 4.556 0.000 0.000 0.299 307 H C 1.845 177.190 175.328 0.028 0.000 1.081 307 H CA 1.274 57.328 56.048 0.010 0.000 1.345 307 H CB -0.744 29.013 29.762 -0.008 0.000 1.393 307 H HN 0.132 nan 8.280 nan 0.000 0.520 308 A N 1.661 124.220 122.820 -0.436 0.000 1.969 308 A HA 0.024 4.344 4.320 0.000 0.000 0.218 308 A C 2.689 180.217 177.584 -0.093 0.000 1.169 308 A CA 1.081 52.969 52.037 -0.249 0.000 0.635 308 A CB -0.732 18.105 19.000 -0.272 0.000 0.810 308 A HN 0.368 nan 8.150 nan 0.000 0.445 309 I N -0.495 120.037 120.570 -0.064 0.000 2.439 309 I HA -0.203 3.967 4.170 0.000 0.000 0.251 309 I C 2.882 178.995 176.117 -0.006 0.000 1.139 309 I CA 0.855 62.140 61.300 -0.025 0.000 1.438 309 I CB -0.260 37.732 38.000 -0.013 0.000 1.085 309 I HN 0.354 nan 8.210 nan 0.000 0.427 310 A N 0.966 123.791 122.820 0.009 0.000 1.898 310 A HA -0.078 4.243 4.320 0.000 0.000 0.216 310 A C 2.432 180.024 177.584 0.013 0.000 1.181 310 A CA 1.703 53.752 52.037 0.020 0.000 0.620 310 A CB -1.305 17.719 19.000 0.039 0.000 0.819 310 A HN 0.432 nan 8.150 nan 0.000 0.442 311 G N -0.584 108.223 108.800 0.012 0.000 2.432 311 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 311 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 311 G C 1.454 176.358 174.900 0.006 0.000 1.135 311 G CA 1.250 46.357 45.100 0.013 0.000 0.767 311 G HN 0.316 nan 8.290 nan 0.000 0.550 312 V N 1.424 121.338 119.914 -0.001 0.000 2.379 312 V HA -0.073 4.047 4.120 0.000 0.000 0.245 312 V C 3.306 179.396 176.094 -0.007 0.000 1.044 312 V CA 1.811 64.112 62.300 0.001 0.000 1.036 312 V CB -0.841 30.981 31.823 -0.002 0.000 0.664 312 V HN 0.456 nan 8.190 nan 0.000 0.453 313 A N 0.085 122.901 122.820 -0.006 0.000 1.892 313 A HA -0.201 4.119 4.320 0.000 0.000 0.218 313 A C 2.403 179.974 177.584 -0.021 0.000 1.188 313 A CA 2.334 54.365 52.037 -0.010 0.000 0.631 313 A CB -0.816 18.182 19.000 -0.003 0.000 0.822 313 A HN 0.340 nan 8.150 nan 0.000 0.447 314 V N -0.268 119.637 119.914 -0.015 0.000 2.343 314 V HA -0.254 3.866 4.120 0.000 0.000 0.247 314 V C 3.032 179.104 176.094 -0.037 0.000 1.051 314 V CA 1.958 64.246 62.300 -0.019 0.000 1.036 314 V CB -1.228 30.593 31.823 -0.004 0.000 0.654 314 V HN 0.640 nan 8.190 nan 0.000 0.451 315 A N -0.356 122.443 122.820 -0.035 0.000 1.933 315 A HA -0.119 4.201 4.320 0.000 0.000 0.218 315 A C 2.188 179.688 177.584 -0.139 0.000 1.175 315 A CA 1.603 53.604 52.037 -0.060 0.000 0.628 315 A CB -0.461 18.526 19.000 -0.021 0.000 0.814 315 A HN 0.516 nan 8.150 nan 0.000 0.444 316 L N -0.874 120.285 121.223 -0.107 0.000 2.156 316 L HA -0.125 4.215 4.340 0.000 0.000 0.208 316 L C 2.566 179.335 176.870 -0.168 0.000 1.095 316 L CA 1.601 56.354 54.840 -0.145 0.000 0.770 316 L CB -0.368 41.653 42.059 -0.064 0.000 0.914 316 L HN 0.479 nan 8.230 nan 0.000 0.439 317 K N 0.346 120.677 120.400 -0.115 0.000 2.025 317 K HA -0.193 4.127 4.320 0.000 0.000 0.207 317 K C 2.098 178.623 176.600 -0.126 0.000 1.049 317 K CA 1.331 57.559 56.287 -0.098 0.000 0.933 317 K CB 0.016 32.481 32.500 -0.058 0.000 0.714 317 K HN 0.302 nan 8.250 nan 0.000 0.438 318 Q N -0.254 119.467 119.800 -0.131 0.000 2.170 318 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 318 Q C 2.016 177.847 176.000 -0.282 0.000 0.976 318 Q CA 1.352 57.082 55.803 -0.122 0.000 0.858 318 Q CB -0.106 28.592 28.738 -0.066 0.000 0.907 318 Q HN 0.426 nan 8.270 nan 0.000 0.433 319 A N 0.475 122.947 122.820 -0.581 0.000 2.067 319 A HA -0.094 4.226 4.320 0.000 0.000 0.219 319 A C 1.813 179.037 177.584 -0.601 0.000 1.158 319 A CA 0.982 52.276 52.037 -1.239 0.000 0.661 319 A CB -0.258 18.102 19.000 -1.068 0.000 0.801 319 A HN 0.291 nan 8.150 nan 0.000 0.452 320 M N 0.567 119.984 119.600 -0.305 0.000 2.495 320 M HA 0.028 4.508 4.480 0.000 0.000 0.237 320 M C 0.817 177.082 176.300 -0.058 0.000 1.131 320 M CA 0.477 55.679 55.300 -0.162 0.000 1.032 320 M CB -0.233 32.280 32.600 -0.144 0.000 1.513 320 M HN 0.491 nan 8.290 nan 0.000 0.488 321 T N -1.595 112.949 114.554 -0.016 0.000 2.904 321 T HA 0.221 4.571 4.350 0.000 0.000 0.290 321 T C -1.647 173.113 174.700 0.099 0.000 1.018 321 T CA -1.631 60.494 62.100 0.042 0.000 1.075 321 T CB 1.035 69.937 68.868 0.057 0.000 0.986 321 T HN 0.003 nan 8.240 nan 0.000 0.523 322 P HA -0.043 nan 4.420 nan 0.000 0.221 322 P C 0.921 178.283 177.300 0.104 0.000 1.150 322 P CA 0.964 64.109 63.100 0.076 0.000 0.800 322 P CB 0.201 31.929 31.700 0.046 0.000 0.787 323 E N -0.426 119.840 120.200 0.110 0.000 2.085 323 E HA -0.154 4.196 4.350 0.000 0.000 0.194 323 E C 1.835 178.539 176.600 0.174 0.000 0.994 323 E CA 1.038 57.507 56.400 0.116 0.000 0.801 323 E CB -1.235 28.523 29.700 0.095 0.000 0.743 323 E HN 0.258 nan 8.360 nan 0.000 0.453 324 F N 1.284 121.273 119.950 0.065 0.000 2.113 324 F HA -0.142 4.385 4.527 0.000 0.000 0.297 324 F C 2.111 177.996 175.800 0.142 0.000 1.103 324 F CA 1.358 59.429 58.000 0.118 0.000 1.248 324 F CB -0.020 39.014 39.000 0.057 0.000 0.999 324 F HN -0.170 nan 8.300 nan 0.000 0.475 325 K N 0.646 121.220 120.400 0.289 0.000 2.059 325 K HA -0.293 4.027 4.320 0.000 0.000 0.212 325 K C 2.068 178.688 176.600 0.034 0.000 1.050 325 K CA 2.031 58.408 56.287 0.149 0.000 0.927 325 K CB -0.454 32.114 32.500 0.112 0.000 0.714 325 K HN 0.343 nan 8.250 nan 0.000 0.447 326 E N -0.840 119.389 120.200 0.048 0.000 2.072 326 E HA -0.201 4.149 4.350 0.000 0.000 0.191 326 E C 1.918 178.511 176.600 -0.013 0.000 0.985 326 E CA 1.287 57.699 56.400 0.020 0.000 0.801 326 E CB -0.579 29.148 29.700 0.046 0.000 0.750 326 E HN 0.424 nan 8.360 nan 0.000 0.452 327 Y N 1.046 121.266 120.300 -0.133 0.000 2.102 327 Y HA -0.304 4.246 4.550 0.000 0.000 0.280 327 Y C 2.190 177.955 175.900 -0.225 0.000 1.178 327 Y CA 2.482 60.468 58.100 -0.189 0.000 1.146 327 Y CB -0.725 37.552 38.460 -0.306 0.000 0.968 327 Y HN 0.114 nan 8.280 nan 0.000 0.504 328 Q N 0.495 119.969 119.800 -0.543 0.000 2.050 328 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 328 Q C 2.410 178.209 176.000 -0.334 0.000 0.980 328 Q CA 2.045 57.514 55.803 -0.556 0.000 0.840 328 Q CB -0.294 28.243 28.738 -0.335 0.000 0.898 328 Q HN 0.495 nan 8.270 nan 0.000 0.424 329 R N -0.401 119.982 120.500 -0.194 0.000 2.103 329 R HA -0.233 4.107 4.340 0.000 0.000 0.242 329 R C 2.240 178.454 176.300 -0.144 0.000 1.142 329 R CA 1.627 57.653 56.100 -0.124 0.000 0.960 329 R CB -0.266 29.994 30.300 -0.067 0.000 0.858 329 R HN 0.257 nan 8.270 nan 0.000 0.439 330 Q N 0.811 120.512 119.800 -0.166 0.000 2.084 330 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 330 Q C 2.044 177.923 176.000 -0.201 0.000 0.978 330 Q CA 1.549 57.271 55.803 -0.135 0.000 0.844 330 Q CB -0.220 28.472 28.738 -0.076 0.000 0.898 330 Q HN 0.136 nan 8.270 nan 0.000 0.426 331 V N -0.510 119.197 119.914 -0.346 0.000 2.252 331 V HA -0.284 3.836 4.120 0.000 0.000 0.249 331 V C 2.286 178.235 176.094 -0.242 0.000 1.056 331 V CA 1.865 63.961 62.300 -0.341 0.000 1.022 331 V CB -0.812 30.717 31.823 -0.489 0.000 0.641 331 V HN 0.259 nan 8.190 nan 0.000 0.445 332 V N -0.037 119.760 119.914 -0.196 0.000 2.407 332 V HA -0.239 3.881 4.120 0.000 0.000 0.248 332 V C 2.634 178.639 176.094 -0.148 0.000 1.055 332 V CA 1.963 64.180 62.300 -0.138 0.000 1.049 332 V CB -0.927 30.839 31.823 -0.095 0.000 0.662 332 V HN 0.576 nan 8.190 nan 0.000 0.455 333 A N 0.018 122.754 122.820 -0.141 0.000 1.930 333 A HA -0.193 4.127 4.320 0.000 0.000 0.217 333 A C 2.087 179.570 177.584 -0.168 0.000 1.175 333 A CA 1.736 53.703 52.037 -0.118 0.000 0.627 333 A CB -0.585 18.368 19.000 -0.078 0.000 0.815 333 A HN 0.583 nan 8.150 nan 0.000 0.443 334 N N -0.082 118.465 118.700 -0.255 0.000 2.043 334 N HA -0.186 4.554 4.740 0.000 0.000 0.193 334 N C 1.895 177.054 175.510 -0.586 0.000 1.037 334 N CA 1.588 54.342 53.050 -0.493 0.000 0.851 334 N CB -1.020 36.974 38.487 -0.823 0.000 1.027 334 N HN 0.574 nan 8.380 nan 0.000 0.422 335 C N 1.851 120.871 119.300 -0.468 0.000 2.393 335 C HA -0.098 4.362 4.460 0.000 0.000 0.276 335 C C 2.789 177.646 174.990 -0.221 0.000 1.215 335 C CA 0.880 59.696 59.018 -0.337 0.000 1.743 335 C CB -0.954 26.651 27.740 -0.225 0.000 2.044 335 C HN 0.415 nan 8.230 nan 0.000 0.464 336 R N 0.327 120.725 120.500 -0.169 0.000 2.080 336 R HA -0.148 4.192 4.340 0.000 0.000 0.236 336 R C 2.514 178.761 176.300 -0.089 0.000 1.137 336 R CA 1.895 57.930 56.100 -0.110 0.000 0.943 336 R CB -0.672 29.578 30.300 -0.083 0.000 0.846 336 R HN 0.647 nan 8.270 nan 0.000 0.431 337 A N 1.103 123.869 122.820 -0.089 0.000 1.908 337 A HA -0.195 4.125 4.320 0.000 0.000 0.218 337 A C 2.085 179.659 177.584 -0.017 0.000 1.181 337 A CA 1.361 53.378 52.037 -0.035 0.000 0.627 337 A CB -0.587 18.413 19.000 -0.001 0.000 0.818 337 A HN 0.292 nan 8.150 nan 0.000 0.445 338 L N -0.199 120.989 121.223 -0.059 0.000 2.017 338 L HA -0.118 4.222 4.340 0.000 0.000 0.208 338 L C 2.585 179.436 176.870 -0.031 0.000 1.073 338 L CA 2.705 57.544 54.840 -0.002 0.000 0.745 338 L CB -0.860 41.170 42.059 -0.047 0.000 0.894 338 L HN 0.347 nan 8.230 nan 0.000 0.432 339 S N -0.854 114.806 115.700 -0.067 0.000 2.356 339 S HA -0.181 4.289 4.470 0.000 0.000 0.223 339 S C 2.142 176.720 174.600 -0.037 0.000 1.032 339 S CA 1.309 59.473 58.200 -0.060 0.000 1.005 339 S CB -0.517 62.638 63.200 -0.075 0.000 0.867 339 S HN 0.679 nan 8.310 nan 0.000 0.449 340 A N 1.375 124.177 122.820 -0.031 0.000 1.877 340 A HA 0.192 4.512 4.320 0.000 0.000 0.216 340 A C 2.483 180.060 177.584 -0.010 0.000 1.186 340 A CA 1.893 53.920 52.037 -0.017 0.000 0.620 340 A CB -1.434 17.558 19.000 -0.013 0.000 0.822 340 A HN 0.772 nan 8.150 nan 0.000 0.443 341 A N -0.468 122.349 122.820 -0.005 0.000 1.940 341 A HA -0.055 4.265 4.320 0.000 0.000 0.219 341 A C 2.165 179.721 177.584 -0.046 0.000 1.176 341 A CA 1.557 53.590 52.037 -0.007 0.000 0.631 341 A CB -0.546 18.471 19.000 0.027 0.000 0.814 341 A HN 0.476 nan 8.150 nan 0.000 0.446 342 L N -0.813 120.383 121.223 -0.046 0.000 2.156 342 L HA -0.098 4.242 4.340 0.000 0.000 0.208 342 L C 2.469 179.392 176.870 0.088 0.000 1.095 342 L CA 0.548 55.364 54.840 -0.041 0.000 0.770 342 L CB -0.296 41.682 42.059 -0.134 0.000 0.914 342 L HN 0.244 nan 8.230 nan 0.000 0.439 343 V N -0.051 119.884 119.914 0.036 0.000 2.295 343 V HA -0.311 3.809 4.120 0.000 0.000 0.246 343 V C 2.417 178.519 176.094 0.013 0.000 1.049 343 V CA 2.022 64.343 62.300 0.035 0.000 1.024 343 V CB -0.389 31.438 31.823 0.007 0.000 0.648 343 V HN 0.488 nan 8.190 nan 0.000 0.447 344 E N -0.123 120.072 120.200 -0.007 0.000 2.160 344 E HA -0.199 4.151 4.350 0.000 0.000 0.195 344 E C 1.933 178.498 176.600 -0.058 0.000 0.991 344 E CA 1.023 57.407 56.400 -0.027 0.000 0.810 344 E CB -0.100 29.586 29.700 -0.024 0.000 0.742 344 E HN 0.557 nan 8.360 nan 0.000 0.466 345 L N -0.561 120.621 121.223 -0.068 0.000 2.599 345 L HA 0.115 4.455 4.340 0.000 0.000 0.230 345 L C 1.254 178.033 176.870 -0.153 0.000 1.141 345 L CA 0.475 55.218 54.840 -0.163 0.000 0.877 345 L CB 0.093 41.992 42.059 -0.266 0.000 1.009 345 L HN 0.435 nan 8.230 nan 0.000 0.447 346 G N -1.410 107.339 108.800 -0.086 0.000 2.141 346 G HA2 -0.303 3.658 3.960 0.000 0.000 0.242 346 G HA3 -0.303 3.658 3.960 0.000 0.000 0.242 346 G C -0.094 174.675 174.900 -0.218 0.000 0.982 346 G CA -0.472 44.536 45.100 -0.153 0.000 0.662 346 G HN 0.242 nan 8.290 nan 0.000 0.527 347 Y N -0.066 120.198 120.300 -0.060 0.000 2.301 347 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 347 Y C 0.720 176.599 175.900 -0.035 0.000 1.203 347 Y CA -0.486 57.592 58.100 -0.036 0.000 1.255 347 Y CB 1.170 39.610 38.460 -0.033 0.000 1.232 347 Y HN 0.073 nan 8.280 nan 0.000 0.501 348 K N 3.280 123.747 120.400 0.110 0.000 2.234 348 K HA 0.384 4.704 4.320 0.000 0.000 0.277 348 K C -1.535 175.093 176.600 0.047 0.000 1.038 348 K CA -0.177 56.140 56.287 0.050 0.000 0.888 348 K CB 0.215 32.726 32.500 0.018 0.000 1.091 348 K HN 0.470 nan 8.250 nan 0.000 0.467 349 I N 5.770 126.349 120.570 0.015 0.000 2.321 349 I HA 0.181 4.351 4.170 0.000 0.000 0.291 349 I C -0.195 175.895 176.117 -0.045 0.000 0.998 349 I CA -1.031 60.257 61.300 -0.019 0.000 1.227 349 I CB 1.362 39.340 38.000 -0.036 0.000 1.368 349 I HN 0.357 nan 8.210 nan 0.000 0.466 350 V N 7.213 127.090 119.914 -0.062 0.000 2.506 350 V HA 0.000 4.120 4.120 0.000 0.000 0.296 350 V C 1.318 177.323 176.094 -0.148 0.000 1.004 350 V CA 1.429 63.678 62.300 -0.085 0.000 1.150 350 V CB -0.413 31.357 31.823 -0.088 0.000 0.911 350 V HN 1.117 nan 8.190 nan 0.000 0.476 351 T N 1.489 115.970 114.554 -0.120 0.000 5.686 351 T HA -0.203 4.147 4.350 0.000 0.000 0.270 351 T C 1.451 176.116 174.700 -0.058 0.000 2.203 351 T CA 1.224 63.236 62.100 -0.147 0.000 3.730 351 T CB -1.908 66.658 68.868 -0.503 0.000 0.770 351 T HN 2.545 nan 8.240 nan 0.000 1.144 352 G N -0.335 108.436 108.800 -0.049 0.000 2.257 352 G HA2 0.257 4.217 3.960 0.000 0.000 0.267 352 G HA3 0.257 4.217 3.960 0.000 0.000 0.267 352 G C 1.320 176.194 174.900 -0.043 0.000 0.984 352 G CA 0.847 45.931 45.100 -0.027 0.000 0.626 352 G HN 2.464 nan 8.290 nan 0.000 0.540 353 G N -1.953 106.800 108.800 -0.078 0.000 2.500 353 G HA2 0.744 4.704 3.960 0.000 0.000 0.299 353 G HA3 0.744 4.704 3.960 0.000 0.000 0.299 353 G C -0.886 173.936 174.900 -0.131 0.000 1.242 353 G CA 0.749 45.798 45.100 -0.084 0.000 0.859 353 G HN 1.596 nan 8.290 nan 0.000 0.481 354 S N -1.562 114.067 115.700 -0.118 0.000 2.579 354 S HA 0.598 5.068 4.470 0.000 0.000 0.272 354 S C -1.151 173.387 174.600 -0.102 0.000 1.141 354 S CA -0.375 57.738 58.200 -0.146 0.000 0.843 354 S CB 2.070 65.175 63.200 -0.158 0.000 1.122 354 S HN 0.406 nan 8.310 nan 0.000 0.468 355 D N 1.267 121.609 120.400 -0.098 0.000 2.433 355 D HA 0.204 4.844 4.640 0.000 0.000 0.211 355 D C 0.196 176.481 176.300 -0.024 0.000 1.114 355 D CA 0.303 54.275 54.000 -0.047 0.000 0.837 355 D CB 0.323 41.108 40.800 -0.025 0.000 0.984 355 D HN 0.658 nan 8.370 nan 0.000 0.505 356 N N -0.813 117.865 118.700 -0.038 0.000 3.614 356 N HA -0.036 4.704 4.740 0.000 0.000 0.341 356 N C 0.876 176.390 175.510 0.005 0.000 1.567 356 N CA -0.394 52.676 53.050 0.034 0.000 0.641 356 N CB -0.241 38.341 38.487 0.159 0.000 2.734 356 N HN -0.170 nan 8.380 nan 0.000 0.604 357 H N -0.577 118.457 119.070 -0.059 0.000 2.539 357 H HA 0.354 4.910 4.556 0.000 0.000 0.267 357 H C -0.095 175.196 175.328 -0.063 0.000 0.982 357 H CA -0.080 55.923 56.048 -0.075 0.000 1.146 357 H CB -0.524 29.215 29.762 -0.038 0.000 1.382 357 H HN 0.525 nan 8.280 nan 0.000 0.577 358 L N -0.595 120.330 121.223 -0.497 0.000 2.409 358 L HA 0.688 5.028 4.340 0.000 0.000 0.255 358 L C -0.999 175.714 176.870 -0.261 0.000 1.027 358 L CA -1.629 52.982 54.840 -0.382 0.000 0.834 358 L CB 2.411 44.169 42.059 -0.502 0.000 1.426 358 L HN 0.056 nan 8.230 nan 0.000 0.411 359 I N -0.713 119.743 120.570 -0.189 0.000 2.802 359 I HA 0.668 4.838 4.170 0.000 0.000 0.298 359 I C -1.628 174.415 176.117 -0.123 0.000 1.176 359 I CA -1.069 60.138 61.300 -0.156 0.000 1.025 359 I CB 2.311 40.235 38.000 -0.126 0.000 1.243 359 I HN 0.706 nan 8.210 nan 0.000 0.424 360 L N 6.188 127.342 121.223 -0.115 0.000 2.277 360 L HA 0.513 4.853 4.340 0.000 0.000 0.284 360 L C -0.784 176.052 176.870 -0.056 0.000 1.028 360 L CA -0.315 54.476 54.840 -0.082 0.000 0.835 360 L CB 1.260 43.270 42.059 -0.083 0.000 1.215 360 L HN 0.514 nan 8.230 nan 0.000 0.425 361 V N 4.591 124.483 119.914 -0.037 0.000 2.389 361 V HA 0.172 4.292 4.120 0.000 0.000 0.264 361 V C 0.213 176.325 176.094 0.029 0.000 1.049 361 V CA -0.605 61.694 62.300 -0.002 0.000 0.932 361 V CB 0.825 32.636 31.823 -0.020 0.000 1.011 361 V HN 0.677 nan 8.190 nan 0.000 0.475 362 D N 4.969 125.390 120.400 0.035 0.000 2.367 362 D HA 0.081 4.721 4.640 0.000 0.000 0.255 362 D C 0.922 177.261 176.300 0.066 0.000 1.300 362 D CA 0.074 54.094 54.000 0.032 0.000 0.959 362 D CB 0.893 41.702 40.800 0.015 0.000 1.064 362 D HN 0.515 nan 8.370 nan 0.000 0.509 363 L N 3.553 124.816 121.223 0.067 0.000 2.622 363 L HA 0.025 4.365 4.340 0.000 0.000 0.233 363 L C 2.391 179.279 176.870 0.029 0.000 1.156 363 L CA 0.082 54.974 54.840 0.087 0.000 0.866 363 L CB -0.080 42.028 42.059 0.081 0.000 0.980 363 L HN 0.271 nan 8.230 nan 0.000 0.448 364 R N 0.182 120.687 120.500 0.008 0.000 2.120 364 R HA -0.133 4.207 4.340 0.000 0.000 0.234 364 R C 2.255 178.542 176.300 -0.023 0.000 1.123 364 R CA 1.588 57.681 56.100 -0.012 0.000 0.975 364 R CB -0.207 30.086 30.300 -0.012 0.000 0.866 364 R HN 0.414 nan 8.270 nan 0.000 0.446 365 S N 0.165 115.849 115.700 -0.026 0.000 2.723 365 S HA 0.031 4.501 4.470 0.000 0.000 0.231 365 S C 0.872 175.408 174.600 -0.108 0.000 0.967 365 S CA 0.622 58.786 58.200 -0.061 0.000 0.958 365 S CB 0.224 63.386 63.200 -0.065 0.000 0.778 365 S HN 0.089 nan 8.310 nan 0.000 0.537 366 K N -0.075 120.278 120.400 -0.077 0.000 2.582 366 K HA 0.281 4.601 4.320 0.000 0.000 0.204 366 K C 0.867 177.443 176.600 -0.040 0.000 1.221 366 K CA 0.396 56.631 56.287 -0.086 0.000 1.048 366 K CB 0.509 32.957 32.500 -0.086 0.000 1.011 366 K HN 0.423 nan 8.250 nan 0.000 0.597 367 G N 1.899 110.678 108.800 -0.035 0.000 2.221 367 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 367 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 367 G C 0.164 175.041 174.900 -0.038 0.000 1.041 367 G CA 1.312 46.393 45.100 -0.031 0.000 0.807 367 G HN 0.353 nan 8.290 nan 0.000 0.502 368 T N -1.015 113.516 114.554 -0.039 0.000 2.681 368 T HA 0.615 4.965 4.350 0.000 0.000 0.296 368 T C -1.389 173.272 174.700 -0.065 0.000 1.157 368 T CA 0.442 62.500 62.100 -0.070 0.000 1.025 368 T CB 1.495 70.325 68.868 -0.063 0.000 1.441 368 T HN 0.657 nan 8.240 nan 0.000 0.504 369 D N -1.335 119.005 120.400 -0.099 0.000 2.523 369 D HA 0.556 5.196 4.640 0.000 0.000 0.236 369 D C 1.178 177.437 176.300 -0.068 0.000 1.094 369 D CA -0.499 53.456 54.000 -0.075 0.000 0.942 369 D CB 0.799 41.544 40.800 -0.091 0.000 1.447 369 D HN 0.625 nan 8.370 nan 0.000 0.479 370 G N -0.133 108.644 108.800 -0.039 0.000 2.448 370 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 370 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 370 G C 1.291 176.171 174.900 -0.032 0.000 1.127 370 G CA 0.616 45.701 45.100 -0.025 0.000 0.766 370 G HN 0.609 nan 8.290 nan 0.000 0.552 371 G N 0.827 109.596 108.800 -0.052 0.000 2.459 371 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 371 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 371 G C 1.962 176.832 174.900 -0.049 0.000 1.183 371 G CA 0.884 45.956 45.100 -0.047 0.000 0.776 371 G HN 0.470 nan 8.290 nan 0.000 0.552 372 R N 0.433 120.843 120.500 -0.150 0.000 2.073 372 R HA 0.183 4.523 4.340 0.000 0.000 0.229 372 R C 3.033 179.337 176.300 0.006 0.000 1.120 372 R CA 0.966 56.933 56.100 -0.221 0.000 0.967 372 R CB -0.384 29.348 30.300 -0.946 0.000 0.862 372 R HN 0.333 nan 8.270 nan 0.000 0.436 373 A N 2.191 124.991 122.820 -0.033 0.000 1.933 373 A HA -0.236 4.084 4.320 0.000 0.000 0.218 373 A C 2.102 179.721 177.584 0.058 0.000 1.175 373 A CA 1.777 53.837 52.037 0.039 0.000 0.628 373 A CB -0.490 18.524 19.000 0.023 0.000 0.814 373 A HN 0.566 nan 8.150 nan 0.000 0.444 374 E N -0.558 119.665 120.200 0.039 0.000 2.110 374 E HA -0.225 4.125 4.350 0.000 0.000 0.193 374 E C 1.704 178.338 176.600 0.057 0.000 0.988 374 E CA 1.227 57.651 56.400 0.041 0.000 0.804 374 E CB -0.232 29.484 29.700 0.026 0.000 0.745 374 E HN 0.309 nan 8.360 nan 0.000 0.458 375 K N 0.838 121.284 120.400 0.078 0.000 2.057 375 K HA -0.040 4.280 4.320 0.000 0.000 0.206 375 K C 2.303 178.954 176.600 0.086 0.000 1.050 375 K CA 1.043 57.382 56.287 0.086 0.000 0.935 375 K CB -0.298 32.272 32.500 0.117 0.000 0.715 375 K HN 0.139 nan 8.250 nan 0.000 0.439 376 V N 1.913 121.900 119.914 0.121 0.000 2.270 376 V HA -0.208 3.912 4.120 0.000 0.000 0.245 376 V C 2.489 178.619 176.094 0.060 0.000 1.043 376 V CA 1.382 63.736 62.300 0.090 0.000 1.014 376 V CB -0.508 31.395 31.823 0.132 0.000 0.645 376 V HN 0.174 nan 8.190 nan 0.000 0.447 377 L N -0.018 121.244 121.223 0.064 0.000 2.081 377 L HA -0.251 4.089 4.340 0.000 0.000 0.212 377 L C 2.625 179.518 176.870 0.038 0.000 1.080 377 L CA 2.026 56.897 54.840 0.051 0.000 0.754 377 L CB -0.581 41.509 42.059 0.052 0.000 0.893 377 L HN 0.466 nan 8.230 nan 0.000 0.433 378 E N 0.385 120.608 120.200 0.039 0.000 2.051 378 E HA -0.263 4.087 4.350 0.000 0.000 0.192 378 E C 2.207 178.820 176.600 0.022 0.000 0.991 378 E CA 1.227 57.645 56.400 0.031 0.000 0.799 378 E CB -0.033 29.687 29.700 0.033 0.000 0.748 378 E HN 0.478 nan 8.360 nan 0.000 0.449 379 A N 0.095 122.928 122.820 0.021 0.000 2.070 379 A HA -0.164 4.156 4.320 0.000 0.000 0.220 379 A C 2.105 179.692 177.584 0.004 0.000 1.159 379 A CA 1.223 53.266 52.037 0.010 0.000 0.656 379 A CB -0.468 18.536 19.000 0.006 0.000 0.800 379 A HN 0.469 nan 8.150 nan 0.000 0.453 380 C N -0.488 118.816 119.300 0.006 0.000 2.693 380 C HA 0.384 4.844 4.460 0.000 0.000 0.286 380 C C 1.370 176.345 174.990 -0.024 0.000 1.277 380 C CA 0.399 59.410 59.018 -0.011 0.000 1.705 380 C CB -1.476 26.260 27.740 -0.006 0.000 1.879 380 C HN 0.635 nan 8.230 nan 0.000 0.607 381 S N 0.255 115.952 115.700 -0.006 0.000 3.490 381 S HA -0.180 4.291 4.470 0.000 0.000 0.301 381 S C -0.051 174.554 174.600 0.008 0.000 1.233 381 S CA 0.531 58.731 58.200 -0.001 0.000 0.914 381 S CB -1.535 61.657 63.200 -0.013 0.000 1.047 381 S HN 0.741 nan 8.310 nan 0.000 0.602 382 I N 1.753 122.333 120.570 0.017 0.000 2.337 382 I HA 0.495 4.666 4.170 0.000 0.000 0.285 382 I C 0.515 176.659 176.117 0.045 0.000 1.041 382 I CA -0.322 61.001 61.300 0.038 0.000 1.199 382 I CB 1.157 39.186 38.000 0.049 0.000 1.370 382 I HN 0.339 nan 8.210 nan 0.000 0.470 383 A N 6.611 129.461 122.820 0.050 0.000 2.362 383 A HA 0.666 4.986 4.320 0.000 0.000 0.276 383 A C 0.003 177.617 177.584 0.050 0.000 1.153 383 A CA -0.252 51.814 52.037 0.047 0.000 0.813 383 A CB 0.256 19.285 19.000 0.048 0.000 1.081 383 A HN 0.989 nan 8.150 nan 0.000 0.507 384 C N 1.442 120.768 119.300 0.042 0.000 3.253 384 C HA 0.837 5.297 4.460 0.000 0.000 0.362 384 C C -1.283 173.726 174.990 0.031 0.000 1.487 384 C CA -0.607 58.435 59.018 0.039 0.000 1.179 384 C CB 1.267 29.029 27.740 0.037 0.000 1.660 384 C HN 1.120 nan 8.230 nan 0.000 0.438 385 N N 0.077 118.791 118.700 0.023 0.000 2.494 385 N HA 0.450 5.190 4.740 0.000 0.000 0.270 385 N C -1.466 174.046 175.510 0.004 0.000 1.285 385 N CA -0.605 52.455 53.050 0.016 0.000 0.812 385 N CB 1.956 40.453 38.487 0.018 0.000 1.557 385 N HN 1.039 nan 8.380 nan 0.000 0.487 386 K N 0.048 120.447 120.400 -0.002 0.000 2.120 386 K HA 0.362 4.683 4.320 0.000 0.000 0.245 386 K C -0.663 175.925 176.600 -0.020 0.000 1.024 386 K CA -0.584 55.696 56.287 -0.012 0.000 0.906 386 K CB 0.708 33.199 32.500 -0.015 0.000 1.051 386 K HN 0.772 nan 8.250 nan 0.000 0.491 387 N N 0.004 118.689 118.700 -0.026 0.000 3.270 387 N HA -0.014 4.726 4.740 0.000 0.000 0.227 387 N C -1.603 173.888 175.510 -0.032 0.000 1.071 387 N CA -0.418 52.612 53.050 -0.035 0.000 1.073 387 N CB 1.191 39.656 38.487 -0.037 0.000 1.633 387 N HN 0.897 nan 8.380 nan 0.000 0.664 388 T N 0.375 114.908 114.554 -0.035 0.000 2.939 388 T HA 0.172 4.522 4.350 0.000 0.000 0.319 388 T C 0.477 175.163 174.700 -0.024 0.000 1.082 388 T CA -0.013 62.070 62.100 -0.028 0.000 1.133 388 T CB -0.010 68.841 68.868 -0.029 0.000 1.019 388 T HN 0.398 nan 8.240 nan 0.000 0.548 389 C N 4.974 124.263 119.300 -0.018 0.000 2.365 389 C HA 0.442 4.902 4.460 0.000 0.000 0.349 389 C C -0.538 174.447 174.990 -0.008 0.000 1.191 389 C CA -1.242 57.767 59.018 -0.014 0.000 2.114 389 C CB 1.099 28.831 27.740 -0.013 0.000 2.367 389 C HN 0.732 nan 8.230 nan 0.000 0.530 390 P HA -0.175 nan 4.420 nan 0.000 0.220 390 P C 1.436 178.739 177.300 0.005 0.000 1.155 390 P CA 2.330 65.435 63.100 0.008 0.000 0.880 390 P CB 0.054 31.765 31.700 0.019 0.000 0.790 391 G N -0.544 108.258 108.800 0.002 0.000 2.637 391 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 391 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 391 G C 0.015 174.913 174.900 -0.003 0.000 1.289 391 G CA 0.357 45.458 45.100 0.001 0.000 0.816 391 G HN 0.169 nan 8.290 nan 0.000 0.580 392 D N 0.123 120.519 120.400 -0.007 0.000 6.755 392 D HA -0.109 4.531 4.640 0.000 0.000 0.101 392 D C 1.138 177.433 176.300 -0.008 0.000 1.006 392 D CA 0.781 54.775 54.000 -0.010 0.000 0.724 392 D CB 0.415 41.207 40.800 -0.013 0.000 1.450 392 D HN 0.144 nan 8.370 nan 0.000 0.822 393 K N 0.620 121.014 120.400 -0.009 0.000 2.211 393 K HA 0.029 4.349 4.320 0.000 0.000 0.201 393 K C 0.845 177.441 176.600 -0.007 0.000 1.052 393 K CA 0.331 56.614 56.287 -0.007 0.000 0.973 393 K CB 0.369 32.865 32.500 -0.007 0.000 0.766 393 K HN 0.253 nan 8.250 nan 0.000 0.466 394 S N -0.824 114.870 115.700 -0.009 0.000 2.482 394 S HA 0.599 5.069 4.470 0.000 0.000 0.303 394 S C 0.365 174.959 174.600 -0.010 0.000 1.091 394 S CA -0.539 57.656 58.200 -0.009 0.000 1.057 394 S CB 1.606 64.800 63.200 -0.011 0.000 1.031 394 S HN 0.179 nan 8.310 nan 0.000 0.485 395 A N 4.552 127.369 122.820 -0.006 0.000 2.218 395 A HA 0.287 4.607 4.320 0.000 0.000 0.209 395 A C 0.923 178.501 177.584 -0.010 0.000 1.168 395 A CA 0.327 52.359 52.037 -0.008 0.000 0.804 395 A CB -0.171 18.830 19.000 0.002 0.000 0.834 395 A HN 0.706 nan 8.150 nan 0.000 0.482 396 L N -0.486 120.732 121.223 -0.009 0.000 2.851 396 L HA 0.356 4.697 4.340 0.000 0.000 0.237 396 L C 0.768 177.625 176.870 -0.021 0.000 1.257 396 L CA 0.616 55.450 54.840 -0.011 0.000 1.061 396 L CB -1.009 41.048 42.059 -0.005 0.000 1.372 396 L HN 0.565 nan 8.230 nan 0.000 0.493 397 R N 1.510 121.994 120.500 -0.026 0.000 2.610 397 R HA 0.122 4.462 4.340 0.000 0.000 0.174 397 R C -2.786 173.492 176.300 -0.037 0.000 1.305 397 R CA -0.590 55.486 56.100 -0.039 0.000 1.130 397 R CB 0.754 31.031 30.300 -0.040 0.000 1.433 397 R HN -0.099 nan 8.270 nan 0.000 0.735 398 P HA 0.048 nan 4.420 nan 0.000 0.265 398 P C 0.079 177.360 177.300 -0.031 0.000 1.193 398 P CA 0.252 63.334 63.100 -0.030 0.000 0.765 398 P CB 1.699 33.381 31.700 -0.030 0.000 0.823 399 S N 1.509 117.195 115.700 -0.024 0.000 2.436 399 S HA 0.069 4.539 4.470 0.000 0.000 0.228 399 S C 1.287 175.882 174.600 -0.009 0.000 1.014 399 S CA 0.850 59.039 58.200 -0.018 0.000 0.950 399 S CB -0.197 62.995 63.200 -0.013 0.000 0.784 399 S HN 0.757 nan 8.310 nan 0.000 0.504 400 G N 0.366 109.159 108.800 -0.012 0.000 2.488 400 G HA2 0.665 4.625 3.960 0.000 0.000 0.318 400 G HA3 0.665 4.625 3.960 0.000 0.000 0.318 400 G C -1.157 173.736 174.900 -0.011 0.000 1.188 400 G CA -0.581 44.514 45.100 -0.009 0.000 0.944 400 G HN 0.259 nan 8.290 nan 0.000 0.495 401 L N 0.199 121.416 121.223 -0.010 0.000 2.365 401 L HA 0.542 4.882 4.340 0.000 0.000 0.273 401 L C 0.176 177.031 176.870 -0.025 0.000 1.000 401 L CA -0.856 53.977 54.840 -0.012 0.000 0.819 401 L CB 2.405 44.460 42.059 -0.007 0.000 1.284 401 L HN 0.485 nan 8.230 nan 0.000 0.418 402 R N 3.721 124.207 120.500 -0.023 0.000 2.407 402 R HA 0.760 5.100 4.340 0.000 0.000 0.303 402 R C -1.643 174.645 176.300 -0.020 0.000 0.981 402 R CA -0.514 55.565 56.100 -0.036 0.000 0.905 402 R CB 1.057 31.335 30.300 -0.036 0.000 1.099 402 R HN 0.560 nan 8.270 nan 0.000 0.459 403 L N 3.189 124.390 121.223 -0.036 0.000 2.410 403 L HA 0.605 4.945 4.340 0.000 0.000 0.270 403 L C 0.057 176.912 176.870 -0.025 0.000 0.983 403 L CA -0.991 53.844 54.840 -0.008 0.000 0.822 403 L CB 2.305 44.361 42.059 -0.005 0.000 1.285 403 L HN 0.803 nan 8.230 nan 0.000 0.409 404 G N -0.474 108.345 108.800 0.032 0.000 2.498 404 G HA2 0.530 4.490 3.960 0.000 0.000 0.312 404 G HA3 0.530 4.490 3.960 0.000 0.000 0.312 404 G C 0.316 175.277 174.900 0.102 0.000 1.230 404 G CA -0.047 45.082 45.100 0.048 0.000 0.968 404 G HN 0.610 nan 8.290 nan 0.000 0.481 405 T N -1.993 112.607 114.554 0.076 0.000 3.010 405 T HA 0.266 4.616 4.350 0.000 0.000 0.257 405 T C -0.948 173.837 174.700 0.142 0.000 1.020 405 T CA -0.072 62.083 62.100 0.091 0.000 0.938 405 T CB 0.441 69.154 68.868 -0.258 0.000 1.049 405 T HN 0.230 nan 8.240 nan 0.000 0.522 406 P HA -0.097 nan 4.420 nan 0.000 0.214 406 P C 1.948 179.373 177.300 0.208 0.000 1.169 406 P CA 1.990 65.169 63.100 0.131 0.000 0.908 406 P CB -0.342 31.413 31.700 0.091 0.000 0.791 407 A N -0.558 122.329 122.820 0.111 0.000 1.849 407 A HA -0.224 4.096 4.320 0.000 0.000 0.217 407 A C 2.297 180.045 177.584 0.272 0.000 1.202 407 A CA 1.960 54.028 52.037 0.051 0.000 0.629 407 A CB -1.797 17.116 19.000 -0.146 0.000 0.834 407 A HN 0.105 nan 8.150 nan 0.000 0.447 408 L N -0.604 120.758 121.223 0.231 0.000 2.187 408 L HA -0.177 4.163 4.340 0.000 0.000 0.213 408 L C 2.717 179.673 176.870 0.144 0.000 1.100 408 L CA 1.661 56.580 54.840 0.131 0.000 0.765 408 L CB -0.723 41.331 42.059 -0.008 0.000 0.904 408 L HN 0.428 nan 8.230 nan 0.000 0.437 409 T N -1.494 113.241 114.554 0.301 0.000 2.821 409 T HA -0.134 4.216 4.350 0.000 0.000 0.267 409 T C 2.005 176.917 174.700 0.354 0.000 1.046 409 T CA 1.452 63.737 62.100 0.309 0.000 1.139 409 T CB -0.061 68.937 68.868 0.217 0.000 0.871 409 T HN 0.251 nan 8.240 nan 0.000 0.454 410 S N 0.925 116.870 115.700 0.409 0.000 2.500 410 S HA 0.012 4.482 4.470 0.000 0.000 0.239 410 S C 1.844 176.527 174.600 0.138 0.000 0.989 410 S CA 0.605 58.934 58.200 0.216 0.000 0.951 410 S CB -0.118 63.189 63.200 0.179 0.000 0.759 410 S HN 0.453 nan 8.310 nan 0.000 0.523 411 R N -0.153 120.421 120.500 0.123 0.000 2.312 411 R HA 0.209 4.549 4.340 0.000 0.000 0.205 411 R C 1.528 177.857 176.300 0.048 0.000 0.904 411 R CA 0.606 56.718 56.100 0.020 0.000 1.052 411 R CB 0.281 30.535 30.300 -0.077 0.000 1.014 411 R HN 0.428 nan 8.270 nan 0.000 0.503 412 G N 0.533 109.374 108.800 0.069 0.000 2.184 412 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 412 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 412 G C 0.135 175.094 174.900 0.099 0.000 0.995 412 G CA -0.643 44.531 45.100 0.124 0.000 0.651 412 G HN 0.026 nan 8.290 nan 0.000 0.511 413 L N 0.961 122.116 121.223 -0.114 0.000 2.514 413 L HA 0.359 4.699 4.340 0.000 0.000 0.280 413 L C 1.118 178.096 176.870 0.179 0.000 1.223 413 L CA 0.920 55.676 54.840 -0.141 0.000 0.864 413 L CB 0.254 42.011 42.059 -0.503 0.000 1.118 413 L HN 0.209 nan 8.230 nan 0.000 0.494 414 L N 1.511 122.871 121.223 0.229 0.000 2.235 414 L HA 0.302 4.643 4.340 0.000 0.000 0.260 414 L C 1.223 178.281 176.870 0.312 0.000 1.025 414 L CA -0.831 54.158 54.840 0.249 0.000 0.836 414 L CB 1.049 43.212 42.059 0.174 0.000 1.395 414 L HN 0.430 nan 8.230 nan 0.000 0.443 415 E N 0.177 120.504 120.200 0.211 0.000 2.086 415 E HA -0.264 4.086 4.350 0.000 0.000 0.205 415 E C 1.730 178.451 176.600 0.201 0.000 1.027 415 E CA 1.974 58.485 56.400 0.185 0.000 0.830 415 E CB -0.070 29.687 29.700 0.094 0.000 0.751 415 E HN 0.342 nan 8.360 nan 0.000 0.456 416 K N 0.335 120.829 120.400 0.157 0.000 2.074 416 K HA -0.193 4.128 4.320 0.000 0.000 0.209 416 K C 1.748 178.444 176.600 0.159 0.000 1.048 416 K CA 1.566 57.930 56.287 0.128 0.000 0.926 416 K CB -0.196 32.369 32.500 0.108 0.000 0.713 416 K HN 0.222 nan 8.250 nan 0.000 0.444 417 D N 0.205 120.744 120.400 0.232 0.000 2.104 417 D HA -0.165 4.476 4.640 0.000 0.000 0.194 417 D C 1.855 178.247 176.300 0.153 0.000 0.994 417 D CA 1.248 55.428 54.000 0.301 0.000 0.830 417 D CB -0.335 40.621 40.800 0.260 0.000 0.959 417 D HN 0.123 nan 8.370 nan 0.000 0.452 418 F N 1.575 121.613 119.950 0.146 0.000 2.234 418 F HA -0.108 4.419 4.527 0.000 0.000 0.299 418 F C 2.649 178.491 175.800 0.070 0.000 1.087 418 F CA 0.938 59.000 58.000 0.103 0.000 1.340 418 F CB -0.244 38.789 39.000 0.055 0.000 1.031 418 F HN -0.054 nan 8.300 nan 0.000 0.500 419 Q N -0.085 119.839 119.800 0.207 0.000 2.124 419 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 419 Q C 2.166 178.216 176.000 0.084 0.000 0.977 419 Q CA 1.544 57.431 55.803 0.140 0.000 0.850 419 Q CB -0.305 28.489 28.738 0.093 0.000 0.901 419 Q HN 0.383 nan 8.270 nan 0.000 0.429 420 K N 0.513 120.859 120.400 -0.090 0.000 2.057 420 K HA -0.115 4.205 4.320 0.000 0.000 0.206 420 K C 2.026 178.395 176.600 -0.385 0.000 1.050 420 K CA 0.840 56.883 56.287 -0.406 0.000 0.935 420 K CB 0.102 32.213 32.500 -0.647 0.000 0.715 420 K HN -0.004 nan 8.250 nan 0.000 0.439 421 V N 1.327 121.201 119.914 -0.066 0.000 2.255 421 V HA -0.297 3.823 4.120 0.000 0.000 0.247 421 V C 2.380 178.559 176.094 0.142 0.000 1.051 421 V CA 2.077 64.471 62.300 0.156 0.000 1.018 421 V CB -0.814 31.082 31.823 0.122 0.000 0.641 421 V HN 0.487 nan 8.190 nan 0.000 0.445 422 A N -0.764 122.125 122.820 0.115 0.000 1.927 422 A HA -0.339 3.982 4.320 0.000 0.000 0.220 422 A C 1.997 179.590 177.584 0.014 0.000 1.185 422 A CA 2.619 54.685 52.037 0.048 0.000 0.639 422 A CB -0.917 18.093 19.000 0.018 0.000 0.820 422 A HN 0.712 nan 8.150 nan 0.000 0.451 423 H N -1.835 117.188 119.070 -0.079 0.000 2.353 423 H HA -0.080 4.476 4.556 0.000 0.000 0.300 423 H C 1.744 177.093 175.328 0.035 0.000 1.090 423 H CA 2.128 58.137 56.048 -0.066 0.000 1.327 423 H CB -0.344 29.266 29.762 -0.253 0.000 1.383 423 H HN 0.523 nan 8.280 nan 0.000 0.508 424 F N 0.111 120.143 119.950 0.136 0.000 2.134 424 F HA -0.140 4.387 4.527 0.000 0.000 0.299 424 F C 2.371 178.211 175.800 0.067 0.000 1.097 424 F CA 0.936 58.984 58.000 0.080 0.000 1.264 424 F CB -0.821 38.209 39.000 0.051 0.000 1.001 424 F HN 0.142 nan 8.300 nan 0.000 0.479 425 I N -0.960 119.757 120.570 0.244 0.000 2.226 425 I HA -0.332 3.838 4.170 0.000 0.000 0.245 425 I C 2.521 178.701 176.117 0.105 0.000 1.100 425 I CA 1.655 63.028 61.300 0.121 0.000 1.374 425 I CB -0.584 37.435 38.000 0.031 0.000 1.057 425 I HN 0.153 nan 8.210 nan 0.000 0.413 426 H N 1.647 120.718 119.070 0.002 0.000 2.321 426 H HA -0.104 4.452 4.556 0.000 0.000 0.300 426 H C 2.345 177.747 175.328 0.124 0.000 1.087 426 H CA 1.680 57.768 56.048 0.067 0.000 1.319 426 H CB 0.003 29.783 29.762 0.030 0.000 1.379 426 H HN 0.034 nan 8.280 nan 0.000 0.501 427 R N -0.248 120.274 120.500 0.037 0.000 2.117 427 R HA -0.113 4.227 4.340 0.000 0.000 0.243 427 R C 2.539 178.844 176.300 0.010 0.000 1.143 427 R CA 1.124 57.224 56.100 0.001 0.000 0.968 427 R CB -1.041 29.344 30.300 0.142 0.000 0.863 427 R HN 0.540 nan 8.270 nan 0.000 0.444 428 G N 1.688 110.525 108.800 0.062 0.000 2.414 428 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 428 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 428 G C 1.469 176.403 174.900 0.056 0.000 1.188 428 G CA 0.299 45.437 45.100 0.063 0.000 0.783 428 G HN 0.090 nan 8.290 nan 0.000 0.537 429 I N 1.509 122.120 120.570 0.069 0.000 2.248 429 I HA -0.161 4.009 4.170 0.000 0.000 0.248 429 I C 2.588 178.735 176.117 0.051 0.000 1.107 429 I CA 1.208 62.570 61.300 0.104 0.000 1.373 429 I CB -1.220 36.936 38.000 0.259 0.000 1.055 429 I HN 0.390 nan 8.210 nan 0.000 0.418 430 E N 0.469 120.647 120.200 -0.037 0.000 2.051 430 E HA -0.239 4.111 4.350 0.000 0.000 0.192 430 E C 2.213 178.821 176.600 0.013 0.000 0.991 430 E CA 0.928 57.296 56.400 -0.053 0.000 0.799 430 E CB -0.272 29.340 29.700 -0.146 0.000 0.748 430 E HN 0.253 nan 8.360 nan 0.000 0.449 431 L N 1.514 122.753 121.223 0.027 0.000 1.989 431 L HA -0.196 4.144 4.340 0.000 0.000 0.211 431 L C 2.694 179.598 176.870 0.056 0.000 1.071 431 L CA 2.599 57.468 54.840 0.050 0.000 0.749 431 L CB -1.153 40.937 42.059 0.052 0.000 0.890 431 L HN 0.239 nan 8.230 nan 0.000 0.431 432 T N -3.427 111.189 114.554 0.104 0.000 2.759 432 T HA -0.183 4.167 4.350 0.000 0.000 0.269 432 T C 1.860 176.690 174.700 0.218 0.000 1.042 432 T CA 1.809 64.048 62.100 0.233 0.000 1.140 432 T CB -1.033 67.956 68.868 0.201 0.000 0.864 432 T HN 0.159 nan 8.240 nan 0.000 0.455 433 V N 1.683 121.659 119.914 0.104 0.000 2.307 433 V HA -0.174 3.947 4.120 0.000 0.000 0.245 433 V C 2.986 179.133 176.094 0.089 0.000 1.045 433 V CA 2.086 64.430 62.300 0.073 0.000 1.024 433 V CB -0.871 30.975 31.823 0.037 0.000 0.651 433 V HN 0.554 nan 8.190 nan 0.000 0.449 434 Q N -0.321 119.524 119.800 0.074 0.000 2.077 434 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 434 Q C 2.177 178.202 176.000 0.041 0.000 0.989 434 Q CA 2.082 57.937 55.803 0.086 0.000 0.853 434 Q CB -0.325 28.499 28.738 0.143 0.000 0.907 434 Q HN 0.596 nan 8.270 nan 0.000 0.418 435 I N 0.284 120.794 120.570 -0.100 0.000 2.567 435 I HA -0.279 3.891 4.170 0.000 0.000 0.257 435 I C 2.443 178.630 176.117 0.118 0.000 1.184 435 I CA 0.921 62.071 61.300 -0.251 0.000 1.451 435 I CB -0.263 37.403 38.000 -0.557 0.000 1.089 435 I HN 0.327 nan 8.210 nan 0.000 0.441 436 Q N 1.075 121.029 119.800 0.258 0.000 2.008 436 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 436 Q C 1.780 177.849 176.000 0.116 0.000 0.973 436 Q CA 1.427 57.360 55.803 0.217 0.000 0.826 436 Q CB 0.177 28.976 28.738 0.102 0.000 0.894 436 Q HN 0.394 nan 8.270 nan 0.000 0.439 437 D N 0.598 121.049 120.400 0.086 0.000 2.228 437 D HA -0.169 4.471 4.640 0.000 0.000 0.203 437 D C 1.068 177.411 176.300 0.071 0.000 0.988 437 D CA 1.352 55.392 54.000 0.066 0.000 0.864 437 D CB -0.119 40.716 40.800 0.058 0.000 0.928 437 D HN 0.342 nan 8.370 nan 0.000 0.469 438 D N -0.872 119.582 120.400 0.089 0.000 2.234 438 D HA -0.069 4.571 4.640 0.000 0.000 0.205 438 D C 1.877 178.220 176.300 0.073 0.000 0.962 438 D CA 0.815 54.870 54.000 0.091 0.000 0.855 438 D CB 0.029 40.915 40.800 0.144 0.000 0.951 438 D HN 0.065 nan 8.370 nan 0.000 0.500 439 T N -1.281 113.322 114.554 0.082 0.000 3.051 439 T HA 0.353 4.703 4.350 0.000 0.000 0.255 439 T C 0.657 175.395 174.700 0.064 0.000 1.085 439 T CA 0.880 63.028 62.100 0.080 0.000 1.109 439 T CB -0.081 68.864 68.868 0.129 0.000 0.921 439 T HN 0.288 nan 8.240 nan 0.000 0.488 440 G N 1.125 109.960 108.800 0.059 0.000 2.784 440 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 440 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 440 G C -2.006 172.914 174.900 0.033 0.000 1.156 440 G CA -0.535 44.589 45.100 0.040 0.000 0.757 440 G HN 0.032 nan 8.290 nan 0.000 0.642 441 P HA -0.136 nan 4.420 nan 0.000 0.219 441 P C 0.852 178.155 177.300 0.003 0.000 1.149 441 P CA 1.850 64.956 63.100 0.009 0.000 0.835 441 P CB 0.028 31.731 31.700 0.005 0.000 0.778 442 R N -0.784 119.723 120.500 0.011 0.000 2.480 442 R HA 0.806 5.146 4.340 0.000 0.000 0.306 442 R C -1.291 175.021 176.300 0.020 0.000 0.958 442 R CA -0.967 55.138 56.100 0.008 0.000 0.861 442 R CB 1.994 32.298 30.300 0.007 0.000 1.171 442 R HN -0.131 nan 8.270 nan 0.000 0.445 443 A N 1.588 124.420 122.820 0.020 0.000 2.585 443 A HA 0.338 4.658 4.320 0.000 0.000 0.299 443 A C -0.454 177.151 177.584 0.034 0.000 1.047 443 A CA -0.621 51.439 52.037 0.037 0.000 0.723 443 A CB 1.159 20.199 19.000 0.067 0.000 1.275 443 A HN 0.896 nan 8.150 nan 0.000 0.408 444 T N 0.099 114.677 114.554 0.041 0.000 2.860 444 T HA 0.380 4.731 4.350 0.000 0.000 0.299 444 T C 1.245 175.984 174.700 0.066 0.000 1.045 444 T CA 0.301 62.424 62.100 0.037 0.000 1.071 444 T CB 0.503 69.391 68.868 0.034 0.000 0.985 444 T HN 1.607 nan 8.240 nan 0.000 0.537 445 L N 1.540 122.794 121.223 0.052 0.000 2.079 445 L HA -0.061 4.279 4.340 0.000 0.000 0.210 445 L C 2.473 179.428 176.870 0.141 0.000 1.081 445 L CA 2.343 57.235 54.840 0.086 0.000 0.752 445 L CB -1.143 40.943 42.059 0.045 0.000 0.896 445 L HN 0.964 nan 8.230 nan 0.000 0.433 446 K N -0.869 119.584 120.400 0.088 0.000 2.211 446 K HA -0.124 4.196 4.320 0.000 0.000 0.203 446 K C 1.767 178.410 176.600 0.070 0.000 1.050 446 K CA 1.671 58.000 56.287 0.071 0.000 0.945 446 K CB -0.592 31.934 32.500 0.044 0.000 0.732 446 K HN 0.461 nan 8.250 nan 0.000 0.451 447 E N -0.073 120.177 120.200 0.084 0.000 2.047 447 E HA -0.150 4.200 4.350 0.000 0.000 0.191 447 E C 1.707 178.356 176.600 0.082 0.000 0.987 447 E CA 1.203 57.645 56.400 0.071 0.000 0.799 447 E CB -0.274 29.471 29.700 0.075 0.000 0.752 447 E HN 0.356 nan 8.360 nan 0.000 0.449 448 F N 2.783 122.726 119.950 -0.013 0.000 2.065 448 F HA -0.279 4.248 4.527 0.000 0.000 0.298 448 F C 2.173 177.955 175.800 -0.029 0.000 1.112 448 F CA 2.212 60.197 58.000 -0.025 0.000 1.212 448 F CB -0.176 38.809 39.000 -0.025 0.000 0.975 448 F HN -0.138 nan 8.300 nan 0.000 0.476 449 K N -0.049 120.319 120.400 -0.053 0.000 2.147 449 K HA -0.188 4.132 4.320 0.000 0.000 0.205 449 K C 1.785 178.288 176.600 -0.163 0.000 1.049 449 K CA 1.899 58.100 56.287 -0.145 0.000 0.936 449 K CB -0.754 31.757 32.500 0.018 0.000 0.722 449 K HN 0.403 nan 8.250 nan 0.000 0.446 450 E N 1.147 121.288 120.200 -0.097 0.000 2.051 450 E HA -0.203 4.147 4.350 0.000 0.000 0.192 450 E C 2.025 178.565 176.600 -0.100 0.000 0.991 450 E CA 1.299 57.657 56.400 -0.070 0.000 0.799 450 E CB -0.020 29.662 29.700 -0.030 0.000 0.748 450 E HN 0.205 nan 8.360 nan 0.000 0.449 451 K N 1.240 121.550 120.400 -0.150 0.000 2.026 451 K HA -0.164 4.156 4.320 0.000 0.000 0.208 451 K C 2.083 178.574 176.600 -0.181 0.000 1.048 451 K CA 0.754 56.959 56.287 -0.137 0.000 0.929 451 K CB -0.546 31.850 32.500 -0.174 0.000 0.713 451 K HN 0.044 nan 8.250 nan 0.000 0.439 452 L N 0.164 121.164 121.223 -0.371 0.000 2.051 452 L HA -0.226 4.114 4.340 0.000 0.000 0.214 452 L C 1.964 178.754 176.870 -0.134 0.000 1.076 452 L CA 2.505 57.144 54.840 -0.336 0.000 0.758 452 L CB -0.880 40.925 42.059 -0.422 0.000 0.890 452 L HN 0.233 nan 8.230 nan 0.000 0.433 453 A N -0.834 121.922 122.820 -0.107 0.000 1.850 453 A HA 0.287 4.607 4.320 0.000 0.000 0.212 453 A C 1.660 179.230 177.584 -0.023 0.000 1.208 453 A CA 0.641 52.648 52.037 -0.050 0.000 0.609 453 A CB -1.292 17.681 19.000 -0.045 0.000 0.860 453 A HN 0.479 nan 8.150 nan 0.000 0.448 454 G N 0.527 109.312 108.800 -0.024 0.000 2.639 454 G HA2 0.458 4.418 3.960 0.000 0.000 0.312 454 G HA3 0.458 4.418 3.960 0.000 0.000 0.312 454 G C -0.941 173.966 174.900 0.012 0.000 0.911 454 G CA 0.290 45.386 45.100 -0.007 0.000 1.410 454 G HN 0.335 nan 8.290 nan 0.000 0.469 455 D N 2.193 122.605 120.400 0.020 0.000 2.104 455 D HA -0.060 4.580 4.640 0.000 0.000 0.144 455 D C 0.851 177.141 176.300 -0.016 0.000 1.137 455 D CA -0.449 53.564 54.000 0.021 0.000 1.014 455 D CB 0.807 41.678 40.800 0.118 0.000 2.540 455 D HN 0.236 nan 8.370 nan 0.000 0.548 456 E N 2.556 122.731 120.200 -0.041 0.000 2.082 456 E HA -0.256 4.094 4.350 0.000 0.000 0.215 456 E C 1.671 178.223 176.600 -0.079 0.000 1.048 456 E CA 1.466 57.837 56.400 -0.049 0.000 0.869 456 E CB -0.021 29.650 29.700 -0.049 0.000 0.773 456 E HN 0.576 nan 8.360 nan 0.000 0.466 457 K N 0.430 120.733 120.400 -0.161 0.000 2.113 457 K HA -0.159 4.161 4.320 0.000 0.000 0.208 457 K C 2.006 178.475 176.600 -0.219 0.000 1.047 457 K CA 1.405 57.553 56.287 -0.231 0.000 0.928 457 K CB -0.670 31.610 32.500 -0.367 0.000 0.716 457 K HN 0.381 nan 8.250 nan 0.000 0.446 458 H N 0.840 119.894 119.070 -0.027 0.000 2.268 458 H HA 0.009 4.565 4.556 0.000 0.000 0.313 458 H C 2.256 177.563 175.328 -0.035 0.000 1.056 458 H CA 1.242 57.269 56.048 -0.036 0.000 1.369 458 H CB -0.597 29.128 29.762 -0.062 0.000 1.422 458 H HN 0.099 nan 8.280 nan 0.000 0.520 459 Q N 1.499 121.356 119.800 0.095 0.000 2.242 459 Q HA -0.220 4.121 4.340 0.000 0.000 0.211 459 Q C 2.389 178.403 176.000 0.024 0.000 0.992 459 Q CA 1.992 57.816 55.803 0.035 0.000 0.889 459 Q CB -0.159 28.588 28.738 0.014 0.000 0.913 459 Q HN 0.337 nan 8.270 nan 0.000 0.422 460 R N -1.051 119.459 120.500 0.017 0.000 2.062 460 R HA -0.044 4.296 4.340 0.000 0.000 0.229 460 R C 2.081 178.390 176.300 0.016 0.000 1.128 460 R CA 1.316 57.419 56.100 0.005 0.000 0.960 460 R CB -0.498 29.794 30.300 -0.013 0.000 0.855 460 R HN 0.291 nan 8.270 nan 0.000 0.432 461 A N 0.478 123.317 122.820 0.032 0.000 1.883 461 A HA -0.130 4.190 4.320 0.000 0.000 0.217 461 A C 2.286 179.894 177.584 0.041 0.000 1.186 461 A CA 1.798 53.862 52.037 0.046 0.000 0.624 461 A CB -0.803 18.251 19.000 0.091 0.000 0.822 461 A HN 0.229 nan 8.150 nan 0.000 0.444 462 V N 0.191 120.129 119.914 0.040 0.000 2.252 462 V HA -0.335 3.785 4.120 0.000 0.000 0.249 462 V C 2.678 178.778 176.094 0.010 0.000 1.056 462 V CA 2.551 64.865 62.300 0.022 0.000 1.022 462 V CB -0.863 30.968 31.823 0.014 0.000 0.641 462 V HN 0.712 nan 8.190 nan 0.000 0.445 463 R N 0.113 120.618 120.500 0.009 0.000 2.103 463 R HA -0.218 4.122 4.340 0.000 0.000 0.242 463 R C 2.287 178.588 176.300 0.001 0.000 1.142 463 R CA 1.882 57.983 56.100 0.003 0.000 0.960 463 R CB -0.511 29.791 30.300 0.003 0.000 0.858 463 R HN 0.501 nan 8.270 nan 0.000 0.439 464 A N 0.955 123.781 122.820 0.009 0.000 1.883 464 A HA -0.178 4.142 4.320 0.000 0.000 0.217 464 A C 2.031 179.620 177.584 0.008 0.000 1.186 464 A CA 1.396 53.441 52.037 0.013 0.000 0.624 464 A CB -0.654 18.361 19.000 0.024 0.000 0.822 464 A HN 0.392 nan 8.150 nan 0.000 0.444 465 L N -0.514 120.713 121.223 0.007 0.000 2.156 465 L HA -0.007 4.333 4.340 0.000 0.000 0.208 465 L C 2.364 179.186 176.870 -0.081 0.000 1.095 465 L CA 1.741 56.572 54.840 -0.015 0.000 0.770 465 L CB -0.698 41.371 42.059 0.017 0.000 0.914 465 L HN 0.387 nan 8.230 nan 0.000 0.439 466 R N -0.566 119.904 120.500 -0.050 0.000 2.081 466 R HA -0.223 4.117 4.340 0.000 0.000 0.235 466 R C 2.268 178.528 176.300 -0.068 0.000 1.131 466 R CA 1.976 58.041 56.100 -0.059 0.000 0.960 466 R CB -0.288 29.996 30.300 -0.027 0.000 0.856 466 R HN 0.607 nan 8.270 nan 0.000 0.436 467 Q N 0.501 120.275 119.800 -0.043 0.000 2.061 467 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 467 Q C 1.715 177.689 176.000 -0.044 0.000 0.984 467 Q CA 1.937 57.723 55.803 -0.029 0.000 0.846 467 Q CB 0.029 28.762 28.738 -0.008 0.000 0.902 467 Q HN 0.444 nan 8.270 nan 0.000 0.421 468 E N -0.499 119.660 120.200 -0.069 0.000 2.077 468 E HA -0.164 4.186 4.350 0.000 0.000 0.193 468 E C 2.150 178.580 176.600 -0.283 0.000 0.989 468 E CA 1.359 57.706 56.400 -0.089 0.000 0.800 468 E CB 0.026 29.718 29.700 -0.012 0.000 0.746 468 E HN 0.214 nan 8.360 nan 0.000 0.452 469 V N 1.739 121.373 119.914 -0.466 0.000 2.255 469 V HA -0.283 3.837 4.120 0.000 0.000 0.247 469 V C 2.074 178.085 176.094 -0.139 0.000 1.051 469 V CA 2.043 64.040 62.300 -0.506 0.000 1.018 469 V CB -0.468 31.144 31.823 -0.352 0.000 0.641 469 V HN 0.247 nan 8.190 nan 0.000 0.445 470 E N -0.174 119.978 120.200 -0.080 0.000 2.204 470 E HA -0.140 4.210 4.350 0.000 0.000 0.194 470 E C 2.357 178.970 176.600 0.022 0.000 0.989 470 E CA 1.290 57.681 56.400 -0.015 0.000 0.824 470 E CB -0.110 29.579 29.700 -0.017 0.000 0.756 470 E HN 0.563 nan 8.360 nan 0.000 0.477 471 S N 0.679 116.402 115.700 0.038 0.000 2.345 471 S HA -0.127 4.343 4.470 0.000 0.000 0.219 471 S C 1.597 176.281 174.600 0.140 0.000 1.031 471 S CA 0.655 58.897 58.200 0.070 0.000 0.984 471 S CB -0.326 62.921 63.200 0.077 0.000 0.874 471 S HN 0.275 nan 8.310 nan 0.000 0.451 472 F N 3.009 122.984 119.950 0.042 0.000 2.095 472 F HA -0.161 4.366 4.527 0.000 0.000 0.298 472 F C 2.388 178.307 175.800 0.199 0.000 1.104 472 F CA 0.971 59.054 58.000 0.139 0.000 1.232 472 F CB -1.029 38.137 39.000 0.277 0.000 0.987 472 F HN 0.172 nan 8.300 nan 0.000 0.475 473 A N 0.437 123.319 122.820 0.103 0.000 1.908 473 A HA -0.104 4.216 4.320 0.000 0.000 0.218 473 A C 2.433 180.047 177.584 0.051 0.000 1.181 473 A CA 1.993 54.060 52.037 0.050 0.000 0.627 473 A CB -1.636 17.388 19.000 0.041 0.000 0.818 473 A HN 0.538 nan 8.150 nan 0.000 0.445 474 A N -0.395 122.423 122.820 -0.002 0.000 2.076 474 A HA -0.049 4.271 4.320 0.000 0.000 0.220 474 A C 2.038 179.550 177.584 -0.119 0.000 1.160 474 A CA 1.385 53.398 52.037 -0.039 0.000 0.653 474 A CB -0.602 18.381 19.000 -0.029 0.000 0.801 474 A HN 0.511 nan 8.150 nan 0.000 0.455 475 L N -1.742 119.329 121.223 -0.254 0.000 2.265 475 L HA -0.075 4.265 4.340 0.000 0.000 0.215 475 L C 0.164 176.627 176.870 -0.678 0.000 1.117 475 L CA 0.360 54.883 54.840 -0.528 0.000 0.782 475 L CB -0.335 41.230 42.059 -0.824 0.000 0.914 475 L HN 0.361 nan 8.230 nan 0.000 0.441 476 F N -0.493 119.338 119.950 -0.198 0.000 2.470 476 F HA 0.447 4.974 4.527 0.000 0.000 0.329 476 F C -1.708 174.006 175.800 -0.143 0.000 1.072 476 F CA -2.876 55.023 58.000 -0.168 0.000 0.989 476 F CB -0.034 38.845 39.000 -0.202 0.000 1.193 476 F HN -0.259 nan 8.300 nan 0.000 0.481 477 P HA 0.247 nan 4.420 nan 0.000 0.276 477 P C -1.338 175.902 177.300 -0.100 0.000 1.261 477 P CA -0.333 62.749 63.100 -0.029 0.000 0.800 477 P CB 1.702 33.387 31.700 -0.026 0.000 1.066 478 L N 2.228 123.356 121.223 -0.158 0.000 2.401 478 L HA 0.473 4.813 4.340 0.000 0.000 0.263 478 L C -2.489 174.226 176.870 -0.258 0.000 1.004 478 L CA -2.216 52.440 54.840 -0.307 0.000 0.881 478 L CB 0.369 42.267 42.059 -0.268 0.000 1.219 478 L HN 0.184 nan 8.230 nan 0.000 0.441 479 P HA 0.484 nan 4.420 nan 0.000 0.269 479 P C 0.091 177.357 177.300 -0.057 0.000 1.200 479 P CA 0.586 63.619 63.100 -0.113 0.000 0.779 479 P CB 0.408 32.087 31.700 -0.036 0.000 0.841 480 G N -0.716 108.085 108.800 0.001 0.000 2.331 480 G HA2 -0.021 3.939 3.960 0.000 0.000 0.402 480 G HA3 -0.021 3.939 3.960 0.000 0.000 0.402 480 G C -1.400 173.488 174.900 -0.020 0.000 1.275 480 G CA -1.047 44.084 45.100 0.051 0.000 1.003 480 G HN 0.537 nan 8.290 nan 0.000 0.500 481 L N 1.787 122.978 121.223 -0.053 0.000 2.416 481 L HA 0.247 4.587 4.340 0.000 0.000 0.272 481 L C -0.468 176.180 176.870 -0.371 0.000 1.161 481 L CA -1.121 53.574 54.840 -0.243 0.000 0.845 481 L CB 0.474 42.297 42.059 -0.394 0.000 1.119 481 L HN 0.522 nan 8.230 nan 0.000 0.464 482 P HA -0.258 nan 4.420 nan 0.000 0.252 482 P C 0.075 177.227 177.300 -0.248 0.000 0.792 482 P CA 1.379 64.350 63.100 -0.215 0.000 1.111 482 P CB -0.031 31.557 31.700 -0.186 0.000 0.786 483 G N -2.320 106.319 108.800 -0.269 0.000 2.626 483 G HA2 0.556 4.516 3.960 0.000 0.000 0.304 483 G HA3 0.556 4.516 3.960 0.000 0.000 0.304 483 G C -1.085 173.684 174.900 -0.217 0.000 1.385 483 G CA -0.307 44.679 45.100 -0.190 0.000 0.957 483 G HN -0.024 nan 8.290 nan 0.000 0.504 484 F N 0.000 119.917 119.950 -0.055 0.000 2.286 484 F HA 0.000 4.527 4.527 0.000 0.000 0.279 484 F CA 0.000 57.923 58.000 -0.128 0.000 1.383 484 F CB 0.000 38.911 39.000 -0.148 0.000 1.145 484 F HN 0.000 nan 8.300 nan 0.000 0.574