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 2xlp_1_C DATA FIRST_RESID 7 DATA SEQUENCE ATRIAILGAG PSGMAQLRAF QSAQEKGAEI PELVCFEKQA DWGGQWNYTW DATA SEQUENCE RTGLDENGEP VHSSMYRYLW SSGPKECLEF ADYTFDEHFG KPIASYPPRE DATA SEQUENCE VLWDYIKGRV EKAGVRKYIR FNTAVRHVEF NEDSQTFTVT VQDHTTDTIY DATA SEQUENCE SAAFDYVVCC TGHFSTPYVP EFEGFEKFGG RILHAHDFRD ALEFKDKTVL DATA SEQUENCE LVGSSYSAED IGSQCYKYGA KKLISCYRTA PMGYKWPENW DERPNLVRVD DATA SEQUENCE TENAYFADGS SEKVDAIILC TGYIHHFPFL NDDLRLVTNN RLWPLNLYKG DATA SEQUENCE VVWEDNPKFF YIGMQDQWYS FNMFDAQAWY ARDVIMGRLP LPSKEEMKAD DATA SEQUENCE SMAWREKELT LVTAEEMYTY QGDYIQNLID MTDYPSFDIP ATNKTFLEWK DATA SEQUENCE HHKKENIMTF RDHSYRSLMT GTMAPKHHTP WIDALDDSLE AYLSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.590 177.584 0.009 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 7 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 8 T N 0.457 115.032 114.554 0.035 0.000 2.908 8 T HA 0.351 4.701 4.350 -0.000 0.000 0.301 8 T C 0.174 174.912 174.700 0.063 0.000 1.019 8 T CA 0.711 62.859 62.100 0.079 0.000 1.152 8 T CB -0.021 68.933 68.868 0.142 0.000 0.966 8 T HN 0.509 nan 8.240 nan 0.000 0.540 9 R N 4.324 124.893 120.500 0.114 0.000 2.534 9 R HA 0.591 4.931 4.340 -0.000 0.000 0.301 9 R C -0.869 175.603 176.300 0.286 0.000 0.961 9 R CA -0.875 55.302 56.100 0.128 0.000 0.871 9 R CB 0.876 31.209 30.300 0.055 0.000 1.170 9 R HN 0.558 nan 8.270 nan 0.000 0.446 10 I N 2.569 123.241 120.570 0.170 0.000 2.509 10 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 10 I C -0.172 175.853 176.117 -0.153 0.000 1.020 10 I CA -0.916 60.413 61.300 0.047 0.000 1.088 10 I CB 1.666 39.510 38.000 -0.259 0.000 1.267 10 I HN 0.677 nan 8.210 nan 0.000 0.430 11 A N 7.286 129.840 122.820 -0.445 0.000 2.304 11 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 11 A C -0.534 176.771 177.584 -0.465 0.000 1.195 11 A CA -0.443 51.120 52.037 -0.789 0.000 0.826 11 A CB 0.709 18.928 19.000 -1.301 0.000 1.184 11 A HN 0.636 nan 8.150 nan 0.000 0.496 12 I N 3.178 123.516 120.570 -0.387 0.000 2.382 12 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 12 I C -0.721 175.267 176.117 -0.215 0.000 1.002 12 I CA -0.209 60.921 61.300 -0.284 0.000 1.135 12 I CB 1.557 39.412 38.000 -0.242 0.000 1.288 12 I HN 0.500 nan 8.210 nan 0.000 0.448 13 L N 6.908 128.007 121.223 -0.207 0.000 2.259 13 L HA 0.724 5.064 4.340 -0.000 0.000 0.288 13 L C 0.563 177.361 176.870 -0.119 0.000 1.051 13 L CA -0.484 54.253 54.840 -0.171 0.000 0.824 13 L CB 0.434 42.337 42.059 -0.259 0.000 1.206 13 L HN 0.878 nan 8.230 nan 0.000 0.429 14 G N 2.648 111.389 108.800 -0.098 0.000 2.788 14 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 14 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 14 G C -0.341 174.533 174.900 -0.045 0.000 1.147 14 G CA -0.328 44.728 45.100 -0.073 0.000 0.755 14 G HN 0.892 nan 8.290 nan 0.000 0.634 15 A N 1.420 124.248 122.820 0.013 0.000 2.855 15 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 15 A C 1.275 178.977 177.584 0.195 0.000 1.076 15 A CA 1.104 53.209 52.037 0.113 0.000 1.004 15 A CB -0.167 18.932 19.000 0.164 0.000 1.152 15 A HN 2.189 nan 8.150 nan 0.000 0.531 16 G N 0.028 108.898 108.800 0.116 0.000 2.494 16 G HA2 0.414 4.374 3.960 -0.000 0.000 0.270 16 G HA3 0.414 4.374 3.960 -0.000 0.000 0.270 16 G C -1.318 173.637 174.900 0.092 0.000 1.423 16 G CA -0.996 44.200 45.100 0.160 0.000 1.055 16 G HN 0.094 nan 8.290 nan 0.000 0.536 17 P HA -0.078 nan 4.420 nan 0.000 0.217 17 P C 2.148 179.468 177.300 0.034 0.000 1.148 17 P CA 1.661 64.785 63.100 0.040 0.000 0.828 17 P CB 0.172 31.992 31.700 0.200 0.000 0.783 18 S N -0.937 114.712 115.700 -0.085 0.000 2.345 18 S HA -0.041 4.429 4.470 -0.000 0.000 0.219 18 S C 2.196 176.772 174.600 -0.040 0.000 1.031 18 S CA 1.434 59.561 58.200 -0.122 0.000 0.984 18 S CB -1.388 61.649 63.200 -0.271 0.000 0.874 18 S HN 0.237 nan 8.310 nan 0.000 0.451 19 G N 1.725 110.501 108.800 -0.041 0.000 2.446 19 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 19 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 19 G C 1.409 176.291 174.900 -0.030 0.000 1.168 19 G CA 1.034 46.111 45.100 -0.040 0.000 0.771 19 G HN 0.388 nan 8.290 nan 0.000 0.551 20 M N 0.917 120.501 119.600 -0.026 0.000 2.082 20 M HA -0.097 4.383 4.480 -0.000 0.000 0.258 20 M C 3.023 179.253 176.300 -0.116 0.000 1.069 20 M CA 1.682 56.926 55.300 -0.093 0.000 1.102 20 M CB -0.294 32.174 32.600 -0.220 0.000 1.336 20 M HN 0.311 nan 8.290 nan 0.000 0.404 21 A N -0.597 122.190 122.820 -0.056 0.000 1.933 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 21 A C 1.999 179.563 177.584 -0.033 0.000 1.175 21 A CA 1.925 53.973 52.037 0.018 0.000 0.628 21 A CB -0.677 18.430 19.000 0.178 0.000 0.814 21 A HN 0.477 nan 8.150 nan 0.000 0.444 22 Q N -0.103 119.664 119.800 -0.055 0.000 2.079 22 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 22 Q C 1.884 177.830 176.000 -0.090 0.000 0.974 22 Q CA 1.553 57.291 55.803 -0.108 0.000 0.840 22 Q CB -0.474 28.220 28.738 -0.073 0.000 0.898 22 Q HN 0.652 nan 8.270 nan 0.000 0.430 23 L N -0.002 121.186 121.223 -0.059 0.000 1.989 23 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 23 L C 2.568 179.383 176.870 -0.092 0.000 1.071 23 L CA 1.652 56.465 54.840 -0.045 0.000 0.749 23 L CB -0.494 41.567 42.059 0.004 0.000 0.890 23 L HN 0.207 nan 8.230 nan 0.000 0.431 24 R N 0.735 121.146 120.500 -0.148 0.000 2.091 24 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 24 R C 2.116 178.177 176.300 -0.398 0.000 1.136 24 R CA 1.829 57.811 56.100 -0.197 0.000 0.959 24 R CB -0.763 29.426 30.300 -0.184 0.000 0.856 24 R HN 0.340 nan 8.270 nan 0.000 0.437 25 A N -0.541 121.849 122.820 -0.715 0.000 1.902 25 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 25 A C 2.098 179.121 177.584 -0.935 0.000 1.181 25 A CA 1.456 52.626 52.037 -1.445 0.000 0.623 25 A CB -0.758 17.283 19.000 -1.598 0.000 0.818 25 A HN 0.383 nan 8.150 nan 0.000 0.443 26 F N -0.188 119.446 119.950 -0.527 0.000 2.146 26 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 26 F C 2.669 178.295 175.800 -0.290 0.000 1.096 26 F CA 1.722 59.485 58.000 -0.395 0.000 1.275 26 F CB -0.317 38.454 39.000 -0.382 0.000 1.008 26 F HN 0.259 nan 8.300 nan 0.000 0.480 27 Q N 0.300 120.065 119.800 -0.059 0.000 2.170 27 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 27 Q C 2.144 178.106 176.000 -0.063 0.000 0.976 27 Q CA 1.842 57.631 55.803 -0.023 0.000 0.858 27 Q CB -0.276 28.468 28.738 0.010 0.000 0.907 27 Q HN 0.329 nan 8.270 nan 0.000 0.433 28 S N 0.282 115.897 115.700 -0.141 0.000 2.387 28 S HA -0.020 4.450 4.470 -0.000 0.000 0.226 28 S C 1.922 176.477 174.600 -0.075 0.000 1.026 28 S CA 0.880 59.032 58.200 -0.080 0.000 0.972 28 S CB -0.191 62.994 63.200 -0.024 0.000 0.814 28 S HN 0.558 nan 8.310 nan 0.000 0.477 29 A N 1.167 123.896 122.820 -0.152 0.000 1.930 29 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 29 A C 2.067 179.623 177.584 -0.046 0.000 1.175 29 A CA 1.538 53.509 52.037 -0.110 0.000 0.627 29 A CB -0.617 18.276 19.000 -0.178 0.000 0.815 29 A HN 0.545 nan 8.150 nan 0.000 0.443 30 Q N -0.668 119.113 119.800 -0.031 0.000 2.079 30 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 30 Q C 2.025 178.024 176.000 -0.002 0.000 0.974 30 Q CA 1.865 57.666 55.803 -0.005 0.000 0.840 30 Q CB -0.125 28.621 28.738 0.013 0.000 0.898 30 Q HN 0.685 nan 8.270 nan 0.000 0.430 31 E N 0.869 121.066 120.200 -0.004 0.000 2.110 31 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 31 E C 1.161 177.763 176.600 0.004 0.000 0.988 31 E CA 1.470 57.871 56.400 0.002 0.000 0.804 31 E CB 0.063 29.765 29.700 0.003 0.000 0.745 31 E HN 0.216 nan 8.360 nan 0.000 0.458 32 K N -1.177 119.225 120.400 0.003 0.000 2.525 32 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 32 K C 0.817 177.420 176.600 0.005 0.000 1.029 32 K CA 0.500 56.792 56.287 0.007 0.000 1.029 32 K CB 0.213 32.720 32.500 0.013 0.000 0.814 32 K HN 0.348 nan 8.250 nan 0.000 0.503 33 G N 0.428 109.229 108.800 0.002 0.000 2.179 33 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 33 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 33 G C 0.219 175.119 174.900 0.001 0.000 0.990 33 G CA -0.123 44.978 45.100 0.002 0.000 0.646 33 G HN 0.439 nan 8.290 nan 0.000 0.517 34 A N -0.016 122.802 122.820 -0.003 0.000 2.366 34 A HA 0.638 4.958 4.320 -0.000 0.000 0.249 34 A C 0.398 177.981 177.584 -0.001 0.000 1.084 34 A CA 0.767 52.801 52.037 -0.005 0.000 0.794 34 A CB 0.447 19.438 19.000 -0.015 0.000 1.034 34 A HN 0.800 nan 8.150 nan 0.000 0.491 35 E N 0.587 120.787 120.200 -0.000 0.000 2.200 35 E HA 0.496 4.846 4.350 -0.000 0.000 0.283 35 E C -0.364 176.236 176.600 -0.000 0.000 1.015 35 E CA -0.435 55.965 56.400 -0.000 0.000 0.819 35 E CB 0.462 30.162 29.700 0.000 0.000 1.081 35 E HN 0.559 nan 8.360 nan 0.000 0.397 36 I N 1.204 121.769 120.570 -0.009 0.000 2.863 36 I HA 0.678 4.848 4.170 -0.000 0.000 0.311 36 I C -2.261 173.801 176.117 -0.092 0.000 1.026 36 I CA -2.768 58.522 61.300 -0.017 0.000 1.077 36 I CB 1.167 39.172 38.000 0.009 0.000 1.262 36 I HN 0.380 nan 8.210 nan 0.000 0.461 37 P HA 0.225 nan 4.420 nan 0.000 0.274 37 P C -0.987 176.148 177.300 -0.274 0.000 1.260 37 P CA -0.388 62.587 63.100 -0.208 0.000 0.793 37 P CB 0.384 31.923 31.700 -0.268 0.000 1.048 38 E N -0.245 119.844 120.200 -0.185 0.000 2.331 38 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 38 E C -0.633 175.808 176.600 -0.265 0.000 1.036 38 E CA -0.326 55.974 56.400 -0.167 0.000 0.864 38 E CB 0.383 30.046 29.700 -0.061 0.000 1.035 38 E HN 0.269 nan 8.360 nan 0.000 0.408 39 L N 2.487 123.507 121.223 -0.338 0.000 2.362 39 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 39 L C -0.899 175.837 176.870 -0.223 0.000 0.998 39 L CA -1.011 53.553 54.840 -0.460 0.000 0.820 39 L CB 1.772 43.264 42.059 -0.944 0.000 1.270 39 L HN 0.226 nan 8.230 nan 0.000 0.415 40 V N 1.654 121.432 119.914 -0.226 0.000 2.531 40 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 40 V C -0.696 175.062 176.094 -0.559 0.000 1.034 40 V CA -0.617 61.487 62.300 -0.326 0.000 0.865 40 V CB 2.152 33.840 31.823 -0.225 0.000 0.995 40 V HN 0.931 nan 8.190 nan 0.000 0.424 41 C N 6.240 125.206 119.300 -0.556 0.000 2.408 41 C HA 0.811 5.271 4.460 -0.000 0.000 0.321 41 C C -0.889 173.746 174.990 -0.591 0.000 1.245 41 C CA -0.593 58.133 59.018 -0.486 0.000 1.523 41 C CB 0.111 27.680 27.740 -0.286 0.000 2.178 41 C HN 0.685 nan 8.230 nan 0.000 0.488 42 F N 3.878 123.677 119.950 -0.251 0.000 2.436 42 F HA 0.610 5.137 4.527 -0.000 0.000 0.340 42 F C 0.185 175.846 175.800 -0.233 0.000 1.113 42 F CA -0.142 57.717 58.000 -0.235 0.000 1.022 42 F CB 1.575 40.431 39.000 -0.240 0.000 1.128 42 F HN 0.652 nan 8.300 nan 0.000 0.466 43 E N 2.399 122.572 120.200 -0.045 0.000 2.263 43 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 43 E C -0.046 176.592 176.600 0.065 0.000 0.884 43 E CA -0.790 55.591 56.400 -0.032 0.000 0.766 43 E CB 1.371 31.014 29.700 -0.095 0.000 1.196 43 E HN 0.587 nan 8.360 nan 0.000 0.416 44 K N 2.770 123.201 120.400 0.051 0.000 2.366 44 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 44 K C 0.335 177.008 176.600 0.121 0.000 1.044 44 K CA 0.450 56.791 56.287 0.090 0.000 0.973 44 K CB 0.248 32.784 32.500 0.059 0.000 0.767 44 K HN 0.462 nan 8.250 nan 0.000 0.475 45 Q N -0.033 119.849 119.800 0.137 0.000 2.222 45 Q HA 0.353 4.693 4.340 -0.000 0.000 0.211 45 Q C 0.652 176.786 176.000 0.222 0.000 1.013 45 Q CA -0.122 55.767 55.803 0.143 0.000 0.993 45 Q CB 1.036 29.852 28.738 0.130 0.000 1.151 45 Q HN 0.287 nan 8.270 nan 0.000 0.544 46 A N 0.103 122.993 122.820 0.115 0.000 2.251 46 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 46 A C -0.179 177.250 177.584 -0.258 0.000 1.187 46 A CA 0.577 52.622 52.037 0.013 0.000 0.823 46 A CB 0.244 19.237 19.000 -0.012 0.000 0.846 46 A HN 0.621 nan 8.150 nan 0.000 0.486 47 D N -2.270 118.070 120.400 -0.100 0.000 2.653 47 D HA 0.429 5.069 4.640 -0.000 0.000 0.258 47 D C -1.046 175.479 176.300 0.375 0.000 1.252 47 D CA -0.543 53.308 54.000 -0.248 0.000 0.777 47 D CB 0.661 41.480 40.800 0.032 0.000 1.339 47 D HN 0.137 nan 8.370 nan 0.000 0.422 48 W N 1.259 122.775 121.300 0.361 0.000 2.166 48 W HA 0.663 5.323 4.660 -0.000 0.000 0.364 48 W C 0.862 177.672 176.519 0.485 0.000 1.344 48 W CA -0.473 57.139 57.345 0.446 0.000 1.471 48 W CB -0.766 28.930 29.460 0.393 0.000 1.220 48 W HN 0.774 nan 8.180 nan 0.000 0.666 49 G N -1.329 107.834 108.800 0.605 0.000 2.284 49 G HA2 0.279 4.239 3.960 -0.000 0.000 0.201 49 G HA3 0.279 4.239 3.960 -0.000 0.000 0.201 49 G C 1.014 176.200 174.900 0.478 0.000 0.998 49 G CA 0.701 46.149 45.100 0.580 0.000 0.651 49 G HN 2.093 nan 8.290 nan 0.000 0.489 50 G N 0.230 109.240 108.800 0.351 0.000 2.531 50 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.274 50 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.274 50 G C 1.040 176.111 174.900 0.286 0.000 1.159 50 G CA 1.219 46.490 45.100 0.285 0.000 0.969 50 G HN 0.987 nan 8.290 nan 0.000 0.554 51 Q N -0.307 119.635 119.800 0.237 0.000 2.152 51 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 51 Q C 2.506 178.404 176.000 -0.169 0.000 0.985 51 Q CA 2.638 58.411 55.803 -0.050 0.000 0.863 51 Q CB -0.209 28.361 28.738 -0.280 0.000 0.904 51 Q HN 0.733 nan 8.270 nan 0.000 0.422 52 W N 1.188 122.545 121.300 0.095 0.000 2.611 52 W HA -0.049 4.611 4.660 -0.000 0.000 0.251 52 W C 0.815 177.081 176.519 -0.422 0.000 1.265 52 W CA -0.118 57.230 57.345 0.006 0.000 1.295 52 W CB -0.259 29.341 29.460 0.232 0.000 1.129 52 W HN 0.034 nan 8.180 nan 0.000 0.630 53 N N 1.110 119.656 118.700 -0.257 0.000 2.482 53 N HA -0.045 4.695 4.740 -0.000 0.000 0.242 53 N C -0.859 174.458 175.510 -0.321 0.000 1.100 53 N CA -0.658 52.049 53.050 -0.572 0.000 0.946 53 N CB -0.331 38.059 38.487 -0.162 0.000 1.227 53 N HN 0.077 nan 8.380 nan 0.000 0.508 54 Y N 2.803 122.834 120.300 -0.447 0.000 2.497 54 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 54 Y C 0.297 176.084 175.900 -0.188 0.000 1.199 54 Y CA 0.388 58.337 58.100 -0.251 0.000 1.425 54 Y CB 0.688 39.033 38.460 -0.192 0.000 1.291 54 Y HN 0.367 nan 8.280 nan 0.000 0.562 55 T N 6.935 120.902 114.554 -0.980 0.000 2.909 55 T HA 0.185 4.535 4.350 -0.000 0.000 0.299 55 T C 0.348 174.418 174.700 -1.050 0.000 1.073 55 T CA -0.558 61.047 62.100 -0.826 0.000 0.999 55 T CB 0.329 68.855 68.868 -0.570 0.000 1.098 55 T HN 0.864 nan 8.240 nan 0.000 0.477 56 W N 4.006 124.988 121.300 -0.531 0.000 2.678 56 W HA 0.187 4.847 4.660 -0.000 0.000 0.256 56 W C 0.372 176.758 176.519 -0.222 0.000 1.280 56 W CA -0.556 56.611 57.345 -0.298 0.000 1.345 56 W CB -0.573 28.841 29.460 -0.075 0.000 1.118 56 W HN 0.438 nan 8.180 nan 0.000 0.629 57 R N 1.156 121.066 120.500 -0.982 0.000 2.774 57 R HA 0.347 4.687 4.340 -0.000 0.000 0.269 57 R C -0.370 175.693 176.300 -0.394 0.000 1.068 57 R CA 0.573 56.146 56.100 -0.879 0.000 1.180 57 R CB 0.679 30.359 30.300 -1.034 0.000 1.077 57 R HN -0.252 nan 8.270 nan 0.000 0.513 58 T N -0.616 113.789 114.554 -0.248 0.000 3.041 58 T HA 0.455 4.805 4.350 -0.000 0.000 0.321 58 T C 0.312 174.981 174.700 -0.051 0.000 1.184 58 T CA 0.446 62.476 62.100 -0.116 0.000 1.050 58 T CB 1.621 70.471 68.868 -0.031 0.000 1.159 58 T HN 0.828 nan 8.240 nan 0.000 0.469 59 G N 3.302 112.112 108.800 0.017 0.000 4.026 59 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.309 59 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.309 59 G C -0.905 174.015 174.900 0.033 0.000 1.411 59 G CA 0.270 45.401 45.100 0.052 0.000 1.037 59 G HN 0.770 nan 8.290 nan 0.000 0.687 60 L N 2.890 124.107 121.223 -0.010 0.000 2.346 60 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 60 L C 0.351 177.172 176.870 -0.081 0.000 1.006 60 L CA -0.416 54.409 54.840 -0.024 0.000 0.817 60 L CB 1.569 43.621 42.059 -0.012 0.000 1.272 60 L HN 0.839 nan 8.230 nan 0.000 0.421 61 D N 1.692 122.035 120.400 -0.095 0.000 2.440 61 D HA 0.027 4.667 4.640 -0.000 0.000 0.269 61 D C 0.880 177.096 176.300 -0.139 0.000 1.249 61 D CA -0.169 53.738 54.000 -0.156 0.000 1.055 61 D CB 0.326 41.041 40.800 -0.142 0.000 1.104 61 D HN 0.610 nan 8.370 nan 0.000 0.561 62 E N -0.205 119.908 120.200 -0.145 0.000 2.409 62 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 62 E C 0.269 176.796 176.600 -0.122 0.000 1.024 62 E CA 0.924 57.265 56.400 -0.099 0.000 0.861 62 E CB -0.712 28.953 29.700 -0.058 0.000 0.788 62 E HN 0.586 nan 8.360 nan 0.000 0.521 63 N N -0.088 118.484 118.700 -0.212 0.000 2.236 63 N HA 0.187 4.927 4.740 -0.000 0.000 0.196 63 N C 0.770 176.128 175.510 -0.254 0.000 1.114 63 N CA 0.357 53.186 53.050 -0.367 0.000 0.859 63 N CB 1.124 39.047 38.487 -0.940 0.000 0.982 63 N HN 0.331 nan 8.380 nan 0.000 0.493 64 G N 0.544 109.259 108.800 -0.142 0.000 2.157 64 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 64 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 64 G C -0.327 174.553 174.900 -0.034 0.000 0.982 64 G CA -0.330 44.733 45.100 -0.062 0.000 0.650 64 G HN 0.159 nan 8.290 nan 0.000 0.527 65 E N 1.189 121.356 120.200 -0.054 0.000 2.343 65 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 65 E C -2.248 174.368 176.600 0.027 0.000 1.047 65 E CA -2.093 54.315 56.400 0.012 0.000 0.874 65 E CB 0.558 30.272 29.700 0.023 0.000 1.033 65 E HN 0.142 nan 8.360 nan 0.000 0.409 66 P HA -0.077 nan 4.420 nan 0.000 0.263 66 P C -0.109 177.247 177.300 0.093 0.000 1.175 66 P CA 0.161 63.308 63.100 0.078 0.000 0.761 66 P CB 0.294 32.054 31.700 0.100 0.000 0.794 67 V N 3.612 123.578 119.914 0.087 0.000 2.599 67 V HA -0.093 4.027 4.120 -0.000 0.000 0.300 67 V C 1.865 178.064 176.094 0.176 0.000 1.034 67 V CA 0.709 63.048 62.300 0.065 0.000 1.115 67 V CB 0.086 31.892 31.823 -0.029 0.000 0.934 67 V HN 0.694 nan 8.190 nan 0.000 0.485 68 H N 3.099 122.197 119.070 0.046 0.000 2.344 68 H HA 0.085 4.641 4.556 -0.000 0.000 0.307 68 H C 1.708 177.105 175.328 0.115 0.000 1.057 68 H CA 1.408 57.511 56.048 0.091 0.000 1.373 68 H CB 0.207 29.998 29.762 0.049 0.000 1.421 68 H HN 0.644 nan 8.280 nan 0.000 0.532 69 S N -0.334 115.348 115.700 -0.030 0.000 2.549 69 S HA 0.039 4.509 4.470 -0.000 0.000 0.283 69 S C 0.738 175.215 174.600 -0.205 0.000 1.320 69 S CA 0.153 58.273 58.200 -0.133 0.000 1.058 69 S CB 0.513 63.627 63.200 -0.142 0.000 0.882 69 S HN 0.479 nan 8.310 nan 0.000 0.498 70 S N 4.495 120.106 115.700 -0.147 0.000 2.557 70 S HA 0.264 4.734 4.470 -0.000 0.000 0.223 70 S C 0.408 174.995 174.600 -0.021 0.000 0.969 70 S CA -0.236 57.940 58.200 -0.040 0.000 0.927 70 S CB -0.093 63.195 63.200 0.146 0.000 0.806 70 S HN 0.682 nan 8.310 nan 0.000 0.489 71 M N 1.996 121.516 119.600 -0.133 0.000 2.255 71 M HA 0.356 4.836 4.480 -0.000 0.000 0.336 71 M C -0.549 175.773 176.300 0.037 0.000 1.135 71 M CA -0.291 54.887 55.300 -0.204 0.000 1.145 71 M CB 0.686 33.129 32.600 -0.261 0.000 1.473 71 M HN 0.307 nan 8.290 nan 0.000 0.462 72 Y N -1.390 119.032 120.300 0.202 0.000 2.602 72 Y HA 0.669 5.219 4.550 -0.000 0.000 0.342 72 Y C -0.265 175.613 175.900 -0.037 0.000 1.029 72 Y CA -1.811 56.395 58.100 0.176 0.000 1.080 72 Y CB 0.404 38.971 38.460 0.179 0.000 1.284 72 Y HN 0.404 nan 8.280 nan 0.000 0.485 73 R N 0.770 121.162 120.500 -0.180 0.000 2.619 73 R HA -0.090 4.250 4.340 -0.000 0.000 0.268 73 R C -0.702 175.333 176.300 -0.443 0.000 0.990 73 R CA 0.518 56.165 56.100 -0.755 0.000 1.092 73 R CB -0.813 28.630 30.300 -1.428 0.000 0.935 73 R HN 1.053 nan 8.270 nan 0.000 0.415 74 Y N -3.041 117.353 120.300 0.156 0.000 4.907 74 Y HA -0.279 4.271 4.550 -0.000 0.000 0.246 74 Y C 0.628 176.886 175.900 0.597 0.000 0.968 74 Y CA 0.007 58.328 58.100 0.368 0.000 1.961 74 Y CB -2.417 36.172 38.460 0.214 0.000 1.487 74 Y HN 0.598 nan 8.280 nan 0.000 0.575 75 L N 0.808 122.347 121.223 0.526 0.000 2.490 75 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 75 L C -0.115 177.161 176.870 0.676 0.000 1.201 75 L CA 0.303 55.407 54.840 0.441 0.000 0.869 75 L CB 0.249 42.216 42.059 -0.154 0.000 1.123 75 L HN 0.193 nan 8.230 nan 0.000 0.484 76 W N 3.315 124.801 121.300 0.311 0.000 2.844 76 W HA 0.394 5.054 4.660 -0.000 0.000 0.340 76 W C 0.135 176.826 176.519 0.287 0.000 1.093 76 W CA -0.978 56.537 57.345 0.283 0.000 1.212 76 W CB 1.327 30.981 29.460 0.324 0.000 1.422 76 W HN 0.546 nan 8.180 nan 0.000 0.515 77 S N 1.144 117.132 115.700 0.479 0.000 2.574 77 S HA -0.082 4.388 4.470 -0.000 0.000 0.302 77 S C 1.235 176.131 174.600 0.494 0.000 1.270 77 S CA 1.224 59.667 58.200 0.405 0.000 1.040 77 S CB 0.460 63.782 63.200 0.204 0.000 0.767 77 S HN 0.623 nan 8.310 nan 0.000 0.494 78 S N 3.169 119.098 115.700 0.383 0.000 2.505 78 S HA 0.407 4.877 4.470 -0.000 0.000 0.216 78 S C 0.754 175.674 174.600 0.532 0.000 1.018 78 S CA 0.209 58.718 58.200 0.515 0.000 0.911 78 S CB 0.060 63.480 63.200 0.367 0.000 0.818 78 S HN 1.057 nan 8.310 nan 0.000 0.497 79 G N 1.131 109.958 108.800 0.045 0.000 2.816 79 G HA2 0.662 4.622 3.960 -0.000 0.000 0.288 79 G HA3 0.662 4.622 3.960 -0.000 0.000 0.288 79 G C -3.451 171.038 174.900 -0.686 0.000 1.334 79 G CA -2.253 42.469 45.100 -0.629 0.000 0.978 79 G HN 0.055 nan 8.290 nan 0.000 0.493 80 P HA 0.109 nan 4.420 nan 0.000 0.267 80 P C 0.780 177.646 177.300 -0.724 0.000 1.209 80 P CA -0.171 62.314 63.100 -1.024 0.000 0.763 80 P CB 0.952 31.943 31.700 -1.182 0.000 0.816 81 K N 2.936 122.974 120.400 -0.604 0.000 2.286 81 K HA -0.240 4.080 4.320 -0.000 0.000 0.203 81 K C 0.808 177.216 176.600 -0.320 0.000 1.045 81 K CA 1.748 57.759 56.287 -0.460 0.000 0.935 81 K CB -0.249 31.834 32.500 -0.696 0.000 0.737 81 K HN 0.194 nan 8.250 nan 0.000 0.460 82 E N 0.365 120.337 120.200 -0.381 0.000 2.268 82 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 82 E C 1.400 177.814 176.600 -0.310 0.000 0.995 82 E CA 1.046 57.291 56.400 -0.257 0.000 0.836 82 E CB -0.059 29.508 29.700 -0.220 0.000 0.763 82 E HN 0.415 nan 8.360 nan 0.000 0.491 83 C N 0.132 119.121 119.300 -0.518 0.000 2.618 83 C HA 0.196 4.656 4.460 -0.000 0.000 0.264 83 C C 1.684 176.453 174.990 -0.370 0.000 1.334 83 C CA -0.273 58.373 59.018 -0.620 0.000 1.731 83 C CB -0.813 26.141 27.740 -1.309 0.000 1.852 83 C HN 0.449 nan 8.230 nan 0.000 0.566 84 L N -0.314 120.721 121.223 -0.314 0.000 3.168 84 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 84 L C 0.155 176.906 176.870 -0.198 0.000 1.245 84 L CA 0.140 54.806 54.840 -0.289 0.000 1.035 84 L CB -0.425 41.316 42.059 -0.530 0.000 1.399 84 L HN 0.176 nan 8.230 nan 0.000 0.580 85 E N 1.253 121.361 120.200 -0.154 0.000 2.354 85 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 85 E C -0.992 175.466 176.600 -0.236 0.000 1.036 85 E CA -0.722 55.565 56.400 -0.187 0.000 0.876 85 E CB 0.772 30.454 29.700 -0.030 0.000 1.009 85 E HN 0.269 nan 8.360 nan 0.000 0.416 86 F N 2.442 122.390 119.950 -0.002 0.000 2.456 86 F HA 0.208 4.735 4.527 -0.000 0.000 0.358 86 F C 1.254 176.965 175.800 -0.150 0.000 1.095 86 F CA -0.139 57.828 58.000 -0.055 0.000 1.216 86 F CB 0.963 39.931 39.000 -0.054 0.000 1.125 86 F HN 0.640 nan 8.300 nan 0.000 0.549 87 A N 1.945 124.737 122.820 -0.046 0.000 2.216 87 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 87 A C 1.514 178.966 177.584 -0.221 0.000 1.160 87 A CA 1.583 53.470 52.037 -0.250 0.000 0.725 87 A CB -0.701 18.045 19.000 -0.424 0.000 0.784 87 A HN 0.768 nan 8.150 nan 0.000 0.472 88 D N -3.906 116.416 120.400 -0.130 0.000 2.503 88 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 88 D C -0.381 175.961 176.300 0.070 0.000 1.183 88 D CA -0.229 53.711 54.000 -0.100 0.000 0.827 88 D CB -0.184 40.517 40.800 -0.166 0.000 1.034 88 D HN 0.310 nan 8.370 nan 0.000 0.510 89 Y N 1.631 121.908 120.300 -0.039 0.000 2.323 89 Y HA 0.243 4.793 4.550 -0.000 0.000 0.333 89 Y C -0.549 175.407 175.900 0.093 0.000 1.173 89 Y CA -0.730 57.359 58.100 -0.018 0.000 1.342 89 Y CB 0.411 38.776 38.460 -0.159 0.000 1.168 89 Y HN -0.045 nan 8.280 nan 0.000 0.464 90 T N -0.143 114.318 114.554 -0.155 0.000 2.788 90 T HA 0.198 4.548 4.350 -0.000 0.000 0.287 90 T C 0.954 175.604 174.700 -0.083 0.000 1.007 90 T CA -0.146 61.911 62.100 -0.072 0.000 1.005 90 T CB 0.649 69.502 68.868 -0.026 0.000 1.012 90 T HN 0.392 nan 8.240 nan 0.000 0.530 91 F N 0.675 120.648 119.950 0.038 0.000 2.171 91 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 91 F C 2.319 178.185 175.800 0.110 0.000 1.090 91 F CA 1.377 59.392 58.000 0.026 0.000 1.293 91 F CB -0.637 38.309 39.000 -0.089 0.000 1.013 91 F HN 0.576 nan 8.300 nan 0.000 0.486 92 D N 0.084 120.611 120.400 0.212 0.000 2.106 92 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 92 D C 2.188 178.516 176.300 0.047 0.000 0.997 92 D CA 1.575 55.648 54.000 0.122 0.000 0.834 92 D CB -0.588 40.253 40.800 0.068 0.000 0.956 92 D HN 0.393 nan 8.370 nan 0.000 0.448 93 E N -0.589 119.575 120.200 -0.061 0.000 2.085 93 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 93 E C 2.039 178.531 176.600 -0.181 0.000 0.994 93 E CA 1.256 57.561 56.400 -0.159 0.000 0.801 93 E CB -0.004 29.517 29.700 -0.299 0.000 0.743 93 E HN 0.365 nan 8.360 nan 0.000 0.453 94 H N -1.397 117.477 119.070 -0.327 0.000 2.384 94 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 94 H C 1.307 176.473 175.328 -0.271 0.000 1.057 94 H CA 1.741 57.591 56.048 -0.331 0.000 1.370 94 H CB -0.078 29.491 29.762 -0.322 0.000 1.417 94 H HN 0.148 nan 8.280 nan 0.000 0.527 95 F N -0.510 119.453 119.950 0.021 0.000 2.698 95 F HA 0.253 4.780 4.527 -0.000 0.000 0.295 95 F C 2.150 177.933 175.800 -0.028 0.000 1.124 95 F CA 0.797 58.784 58.000 -0.022 0.000 1.426 95 F CB 0.154 39.220 39.000 0.111 0.000 1.120 95 F HN 0.413 nan 8.300 nan 0.000 0.583 96 G N 1.119 109.996 108.800 0.128 0.000 2.162 96 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 96 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 96 G C 0.050 175.001 174.900 0.086 0.000 0.976 96 G CA 0.591 45.735 45.100 0.075 0.000 0.655 96 G HN 0.577 nan 8.290 nan 0.000 0.533 97 K N -1.786 118.687 120.400 0.121 0.000 2.622 97 K HA 0.583 4.903 4.320 -0.000 0.000 0.273 97 K C -3.361 173.273 176.600 0.058 0.000 0.957 97 K CA -1.773 54.557 56.287 0.073 0.000 0.861 97 K CB 0.585 33.116 32.500 0.050 0.000 1.405 97 K HN -0.031 nan 8.250 nan 0.000 0.406 98 P HA 0.097 nan 4.420 nan 0.000 0.266 98 P C -0.640 176.621 177.300 -0.066 0.000 1.193 98 P CA -0.052 63.039 63.100 -0.014 0.000 0.770 98 P CB 0.260 31.950 31.700 -0.018 0.000 0.836 99 I N -2.078 118.417 120.570 -0.125 0.000 3.074 99 I HA 0.815 4.985 4.170 -0.000 0.000 0.310 99 I C -0.271 175.753 176.117 -0.155 0.000 1.153 99 I CA -1.736 59.457 61.300 -0.178 0.000 0.993 99 I CB 1.882 39.712 38.000 -0.284 0.000 1.237 99 I HN 0.265 nan 8.210 nan 0.000 0.443 100 A N 1.971 124.724 122.820 -0.110 0.000 2.364 100 A HA 0.329 4.649 4.320 -0.000 0.000 0.258 100 A C 1.001 178.538 177.584 -0.078 0.000 1.131 100 A CA 0.294 52.311 52.037 -0.033 0.000 0.800 100 A CB -0.093 18.936 19.000 0.049 0.000 1.086 100 A HN 0.817 nan 8.150 nan 0.000 0.508 101 S N -1.740 113.963 115.700 0.004 0.000 2.548 101 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 101 S C -0.694 173.687 174.600 -0.364 0.000 0.976 101 S CA 0.572 58.683 58.200 -0.150 0.000 0.908 101 S CB -0.236 62.991 63.200 0.045 0.000 0.781 101 S HN 0.507 nan 8.310 nan 0.000 0.519 102 Y N 1.446 121.770 120.300 0.041 0.000 2.584 102 Y HA 0.381 4.931 4.550 -0.000 0.000 0.358 102 Y C -2.902 172.935 175.900 -0.105 0.000 1.028 102 Y CA -2.730 55.417 58.100 0.079 0.000 1.148 102 Y CB 0.502 39.134 38.460 0.288 0.000 1.126 102 Y HN 0.042 nan 8.280 nan 0.000 0.658 103 P HA 0.126 nan 4.420 nan 0.000 0.271 103 P C -2.489 174.420 177.300 -0.651 0.000 1.218 103 P CA -1.266 61.380 63.100 -0.756 0.000 0.780 103 P CB 0.498 31.856 31.700 -0.570 0.000 0.901 104 P HA 0.098 nan 4.420 nan 0.000 0.272 104 P C 1.092 178.331 177.300 -0.101 0.000 1.240 104 P CA -0.298 62.412 63.100 -0.650 0.000 0.791 104 P CB 0.520 31.780 31.700 -0.734 0.000 0.978 105 R N 1.457 122.054 120.500 0.162 0.000 2.115 105 R HA -0.253 4.087 4.340 -0.000 0.000 0.239 105 R C 1.871 178.408 176.300 0.395 0.000 1.133 105 R CA 2.145 58.487 56.100 0.404 0.000 0.935 105 R CB -0.696 29.770 30.300 0.278 0.000 0.853 105 R HN 0.521 nan 8.270 nan 0.000 0.433 106 E N -0.303 120.060 120.200 0.273 0.000 2.171 106 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 106 E C 1.882 178.699 176.600 0.361 0.000 0.997 106 E CA 1.559 58.189 56.400 0.383 0.000 0.810 106 E CB 0.139 30.012 29.700 0.287 0.000 0.738 106 E HN 0.273 nan 8.360 nan 0.000 0.467 107 V N 0.819 120.837 119.914 0.174 0.000 2.323 107 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 107 V C 2.361 178.651 176.094 0.327 0.000 1.041 107 V CA 1.252 63.658 62.300 0.176 0.000 1.025 107 V CB -0.338 31.358 31.823 -0.212 0.000 0.656 107 V HN 0.311 nan 8.190 nan 0.000 0.451 108 L N -1.451 119.901 121.223 0.216 0.000 2.083 108 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 108 L C 2.352 179.338 176.870 0.193 0.000 1.083 108 L CA 1.866 56.816 54.840 0.184 0.000 0.752 108 L CB -0.559 41.424 42.059 -0.127 0.000 0.899 108 L HN 0.534 nan 8.230 nan 0.000 0.433 109 W N 1.794 123.158 121.300 0.106 0.000 2.317 109 W HA -0.306 4.354 4.660 -0.000 0.000 0.318 109 W C 2.243 178.806 176.519 0.075 0.000 1.227 109 W CA 2.035 59.459 57.345 0.132 0.000 1.269 109 W CB -0.630 28.994 29.460 0.272 0.000 1.155 109 W HN 0.261 nan 8.180 nan 0.000 0.484 110 D N -1.892 118.585 120.400 0.129 0.000 2.133 110 D HA -0.332 4.308 4.640 -0.000 0.000 0.195 110 D C 2.175 178.382 176.300 -0.155 0.000 0.997 110 D CA 2.034 56.019 54.000 -0.025 0.000 0.840 110 D CB -0.667 40.281 40.800 0.246 0.000 0.947 110 D HN 0.213 nan 8.370 nan 0.000 0.452 111 Y N 1.439 121.573 120.300 -0.276 0.000 2.114 111 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 111 Y C 2.051 177.675 175.900 -0.460 0.000 1.143 111 Y CA 2.082 59.792 58.100 -0.651 0.000 1.135 111 Y CB -0.681 37.691 38.460 -0.146 0.000 0.980 111 Y HN 0.223 nan 8.280 nan 0.000 0.499 112 I N -1.492 118.843 120.570 -0.392 0.000 2.315 112 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 112 I C 2.058 177.779 176.117 -0.660 0.000 1.117 112 I CA 1.625 62.615 61.300 -0.516 0.000 1.404 112 I CB -0.640 37.071 38.000 -0.483 0.000 1.071 112 I HN 0.057 nan 8.210 nan 0.000 0.419 113 K N 1.765 121.782 120.400 -0.638 0.000 2.103 113 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 113 K C 2.275 178.502 176.600 -0.622 0.000 1.048 113 K CA 1.594 57.410 56.287 -0.784 0.000 0.930 113 K CB -0.596 31.538 32.500 -0.610 0.000 0.716 113 K HN 0.604 nan 8.250 nan 0.000 0.444 114 G N 1.660 110.151 108.800 -0.514 0.000 2.476 114 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 114 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 114 G C 1.485 175.987 174.900 -0.664 0.000 1.164 114 G CA 1.002 45.901 45.100 -0.335 0.000 0.768 114 G HN 0.276 nan 8.290 nan 0.000 0.560 115 R N 0.295 120.064 120.500 -1.218 0.000 2.105 115 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 115 R C 2.624 178.425 176.300 -0.831 0.000 1.135 115 R CA 1.969 57.133 56.100 -1.559 0.000 0.967 115 R CB -0.293 29.030 30.300 -1.628 0.000 0.861 115 R HN 0.404 nan 8.270 nan 0.000 0.442 116 V N -2.439 117.037 119.914 -0.730 0.000 3.235 116 V HA 0.044 4.164 4.120 -0.000 0.000 0.259 116 V C 1.518 177.481 176.094 -0.218 0.000 1.133 116 V CA 1.066 63.050 62.300 -0.526 0.000 1.128 116 V CB -0.136 31.242 31.823 -0.741 0.000 0.757 116 V HN 0.223 nan 8.190 nan 0.000 0.469 117 E N 1.222 121.303 120.200 -0.199 0.000 2.028 117 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 117 E C 2.196 178.775 176.600 -0.035 0.000 0.984 117 E CA 1.409 57.824 56.400 0.025 0.000 0.800 117 E CB -0.239 29.481 29.700 0.033 0.000 0.758 117 E HN 0.636 nan 8.360 nan 0.000 0.448 118 K N 0.766 121.096 120.400 -0.118 0.000 2.089 118 K HA -0.220 4.099 4.320 -0.000 0.000 0.210 118 K C 1.979 178.533 176.600 -0.076 0.000 1.048 118 K CA 1.557 57.792 56.287 -0.086 0.000 0.926 118 K CB -0.167 32.269 32.500 -0.107 0.000 0.714 118 K HN 0.124 nan 8.250 nan 0.000 0.448 119 A N 0.010 122.760 122.820 -0.117 0.000 2.119 119 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 119 A C 1.529 179.105 177.584 -0.014 0.000 1.153 119 A CA 1.202 53.196 52.037 -0.072 0.000 0.692 119 A CB -0.602 18.331 19.000 -0.110 0.000 0.799 119 A HN 0.650 nan 8.150 nan 0.000 0.458 120 G N -1.073 107.730 108.800 0.005 0.000 2.168 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 120 G C 0.964 175.867 174.900 0.005 0.000 0.997 120 G CA 1.071 46.175 45.100 0.007 0.000 0.708 120 G HN 1.569 nan 8.290 nan 0.000 0.520 121 V N -2.030 117.948 119.914 0.106 0.000 3.573 121 V HA 0.252 4.372 4.120 -0.000 0.000 0.270 121 V C 2.334 178.527 176.094 0.165 0.000 1.221 121 V CA 1.817 64.226 62.300 0.182 0.000 1.163 121 V CB -0.375 31.616 31.823 0.280 0.000 0.847 121 V HN 0.463 nan 8.190 nan 0.000 0.468 122 R N 2.375 122.963 120.500 0.148 0.000 2.139 122 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 122 R C 2.335 178.556 176.300 -0.131 0.000 1.145 122 R CA 2.293 58.349 56.100 -0.073 0.000 0.976 122 R CB -0.271 29.863 30.300 -0.276 0.000 0.866 122 R HN 0.817 nan 8.270 nan 0.000 0.449 123 K N -1.135 119.133 120.400 -0.220 0.000 2.360 123 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 123 K C 0.877 177.284 176.600 -0.321 0.000 1.046 123 K CA 1.389 57.498 56.287 -0.297 0.000 0.945 123 K CB -0.218 32.048 32.500 -0.390 0.000 0.750 123 K HN 0.272 nan 8.250 nan 0.000 0.464 124 Y N 1.413 121.643 120.300 -0.118 0.000 2.529 124 Y HA 0.251 4.801 4.550 -0.000 0.000 0.290 124 Y C 0.631 176.373 175.900 -0.262 0.000 1.177 124 Y CA -0.262 57.736 58.100 -0.171 0.000 1.305 124 Y CB -0.011 38.351 38.460 -0.163 0.000 1.047 124 Y HN -0.039 nan 8.280 nan 0.000 0.522 125 I N 0.830 121.287 120.570 -0.189 0.000 2.377 125 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 125 I C -0.205 175.638 176.117 -0.456 0.000 0.987 125 I CA -0.792 60.242 61.300 -0.444 0.000 1.185 125 I CB 1.515 39.065 38.000 -0.752 0.000 1.341 125 I HN -0.153 nan 8.210 nan 0.000 0.455 126 R N 5.919 126.164 120.500 -0.425 0.000 2.247 126 R HA 0.427 4.767 4.340 -0.000 0.000 0.329 126 R C -0.986 175.210 176.300 -0.174 0.000 1.014 126 R CA -0.510 55.477 56.100 -0.188 0.000 0.907 126 R CB 0.605 30.884 30.300 -0.036 0.000 1.146 126 R HN 0.341 nan 8.270 nan 0.000 0.499 127 F N 1.319 121.269 119.950 0.001 0.000 2.399 127 F HA 0.054 4.581 4.527 -0.000 0.000 0.313 127 F C 1.766 177.601 175.800 0.059 0.000 1.202 127 F CA -0.001 58.007 58.000 0.013 0.000 1.192 127 F CB 0.359 39.339 39.000 -0.033 0.000 1.256 127 F HN 0.612 nan 8.300 nan 0.000 0.558 128 N N -0.134 118.740 118.700 0.291 0.000 2.708 128 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 128 N C -1.105 174.532 175.510 0.212 0.000 1.097 128 N CA 0.563 53.749 53.050 0.226 0.000 0.710 128 N CB -0.579 38.028 38.487 0.200 0.000 1.032 128 N HN 0.560 nan 8.380 nan 0.000 0.551 129 T N 0.350 115.001 114.554 0.162 0.000 2.847 129 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 129 T C -0.197 174.516 174.700 0.021 0.000 0.998 129 T CA -0.277 61.873 62.100 0.083 0.000 0.967 129 T CB 1.672 70.636 68.868 0.159 0.000 0.954 129 T HN 0.331 nan 8.240 nan 0.000 0.441 130 A N 3.253 126.053 122.820 -0.032 0.000 2.289 130 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 130 A C 0.355 177.807 177.584 -0.220 0.000 1.208 130 A CA -0.559 51.444 52.037 -0.056 0.000 0.845 130 A CB 0.278 19.322 19.000 0.074 0.000 1.125 130 A HN 0.722 nan 8.150 nan 0.000 0.517 131 V N 5.425 125.152 119.914 -0.312 0.000 2.425 131 V HA 0.010 4.130 4.120 -0.000 0.000 0.276 131 V C 1.389 177.334 176.094 -0.249 0.000 1.017 131 V CA 0.164 62.189 62.300 -0.458 0.000 1.062 131 V CB -0.028 31.363 31.823 -0.721 0.000 0.997 131 V HN 0.986 nan 8.190 nan 0.000 0.476 132 R N 2.140 122.545 120.500 -0.159 0.000 2.066 132 R HA 0.122 4.462 4.340 -0.000 0.000 0.224 132 R C 0.387 176.786 176.300 0.165 0.000 1.122 132 R CA 0.760 56.863 56.100 0.005 0.000 0.974 132 R CB 0.074 30.361 30.300 -0.021 0.000 0.871 132 R HN 0.766 nan 8.270 nan 0.000 0.435 133 H N -1.145 117.934 119.070 0.014 0.000 3.086 133 H HA 0.351 4.907 4.556 -0.000 0.000 0.353 133 H C -1.754 173.627 175.328 0.088 0.000 1.134 133 H CA -0.817 55.286 56.048 0.093 0.000 1.248 133 H CB 1.454 31.244 29.762 0.048 0.000 1.878 133 H HN -0.263 nan 8.280 nan 0.000 0.527 134 V N 4.850 124.937 119.914 0.287 0.000 2.443 134 V HA 0.361 4.481 4.120 -0.000 0.000 0.293 134 V C -0.077 176.019 176.094 0.003 0.000 1.021 134 V CA -0.647 61.739 62.300 0.144 0.000 0.848 134 V CB 1.534 33.535 31.823 0.297 0.000 0.998 134 V HN 0.710 nan 8.190 nan 0.000 0.424 135 E N 2.921 123.081 120.200 -0.067 0.000 2.221 135 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 135 E C -1.500 175.219 176.600 0.198 0.000 0.933 135 E CA -0.716 55.667 56.400 -0.028 0.000 0.809 135 E CB 2.663 32.248 29.700 -0.191 0.000 1.190 135 E HN 0.524 nan 8.360 nan 0.000 0.406 136 F N 2.760 122.692 119.950 -0.031 0.000 2.427 136 F HA 0.346 4.873 4.527 -0.000 0.000 0.346 136 F C -0.653 175.032 175.800 -0.191 0.000 1.120 136 F CA -0.932 56.933 58.000 -0.226 0.000 1.033 136 F CB 0.806 39.627 39.000 -0.298 0.000 1.126 136 F HN 0.284 nan 8.300 nan 0.000 0.462 137 N N 6.542 124.749 118.700 -0.822 0.000 2.414 137 N HA 0.054 4.794 4.740 -0.000 0.000 0.256 137 N C 0.747 175.725 175.510 -0.887 0.000 1.029 137 N CA -0.289 52.378 53.050 -0.638 0.000 0.948 137 N CB 1.431 39.680 38.487 -0.396 0.000 1.102 137 N HN 0.662 nan 8.380 nan 0.000 0.496 138 E N 1.853 121.728 120.200 -0.541 0.000 2.058 138 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 138 E C 1.073 177.506 176.600 -0.278 0.000 0.997 138 E CA 1.409 57.592 56.400 -0.362 0.000 0.801 138 E CB 0.014 29.630 29.700 -0.139 0.000 0.746 138 E HN 0.664 nan 8.360 nan 0.000 0.450 139 D N 0.179 120.443 120.400 -0.227 0.000 2.123 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 139 D C 1.809 178.006 176.300 -0.171 0.000 0.992 139 D CA 1.919 55.822 54.000 -0.160 0.000 0.833 139 D CB -0.625 40.099 40.800 -0.126 0.000 0.954 139 D HN 0.181 nan 8.370 nan 0.000 0.455 140 S N -1.929 113.632 115.700 -0.231 0.000 2.517 140 S HA 0.020 4.490 4.470 -0.000 0.000 0.214 140 S C 0.629 175.092 174.600 -0.227 0.000 0.991 140 S CA -0.218 57.864 58.200 -0.196 0.000 0.906 140 S CB 0.053 63.147 63.200 -0.178 0.000 0.789 140 S HN 0.094 nan 8.310 nan 0.000 0.513 141 Q N 1.515 121.091 119.800 -0.373 0.000 2.468 141 Q HA -0.134 4.206 4.340 -0.000 0.000 0.289 141 Q C -0.018 175.817 176.000 -0.276 0.000 1.299 141 Q CA 1.415 57.015 55.803 -0.339 0.000 0.838 141 Q CB -2.741 25.960 28.738 -0.062 0.000 1.195 141 Q HN 0.961 nan 8.270 nan 0.000 0.456 142 T N -3.808 110.465 114.554 -0.468 0.000 2.887 142 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 142 T C -0.302 174.218 174.700 -0.300 0.000 1.087 142 T CA -0.827 61.139 62.100 -0.224 0.000 1.009 142 T CB 1.498 70.311 68.868 -0.091 0.000 1.203 142 T HN 0.065 nan 8.240 nan 0.000 0.518 143 F N 0.708 120.776 119.950 0.198 0.000 2.421 143 F HA 0.539 5.066 4.527 -0.000 0.000 0.337 143 F C 0.888 176.789 175.800 0.168 0.000 1.105 143 F CA -0.672 57.475 58.000 0.246 0.000 1.049 143 F CB 1.977 41.174 39.000 0.329 0.000 1.139 143 F HN 0.529 nan 8.300 nan 0.000 0.479 144 T N 3.361 118.061 114.554 0.244 0.000 2.749 144 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 144 T C -0.435 174.368 174.700 0.171 0.000 0.970 144 T CA -0.506 61.691 62.100 0.161 0.000 0.980 144 T CB 0.961 69.847 68.868 0.031 0.000 0.924 144 T HN 0.234 nan 8.240 nan 0.000 0.456 145 V N 4.637 124.688 119.914 0.228 0.000 2.370 145 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 145 V C 0.408 176.466 176.094 -0.061 0.000 1.023 145 V CA -0.621 61.727 62.300 0.080 0.000 0.857 145 V CB 1.506 33.380 31.823 0.085 0.000 0.985 145 V HN 0.927 nan 8.190 nan 0.000 0.443 146 T N 5.228 119.702 114.554 -0.134 0.000 2.794 146 T HA 0.682 5.032 4.350 -0.000 0.000 0.280 146 T C -0.272 174.216 174.700 -0.354 0.000 0.987 146 T CA -0.402 61.580 62.100 -0.197 0.000 0.993 146 T CB 1.523 70.356 68.868 -0.059 0.000 0.939 146 T HN 0.718 nan 8.240 nan 0.000 0.449 147 V N 1.510 121.097 119.914 -0.546 0.000 3.078 147 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 147 V C -1.136 174.641 176.094 -0.529 0.000 1.138 147 V CA -1.273 60.652 62.300 -0.625 0.000 1.007 147 V CB 2.129 33.382 31.823 -0.950 0.000 1.045 147 V HN 0.830 nan 8.190 nan 0.000 0.432 148 Q N 1.616 121.175 119.800 -0.402 0.000 2.333 148 Q HA 0.374 4.714 4.340 -0.000 0.000 0.265 148 Q C -1.219 174.537 176.000 -0.406 0.000 0.989 148 Q CA -0.461 55.108 55.803 -0.389 0.000 0.842 148 Q CB 1.625 30.116 28.738 -0.412 0.000 1.262 148 Q HN 0.949 nan 8.270 nan 0.000 0.451 149 D N 2.617 122.890 120.400 -0.212 0.000 2.347 149 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 149 D C 0.229 176.466 176.300 -0.105 0.000 1.149 149 D CA -0.028 53.945 54.000 -0.044 0.000 0.850 149 D CB 0.732 41.644 40.800 0.187 0.000 1.061 149 D HN 0.714 nan 8.370 nan 0.000 0.487 150 H N 2.333 121.446 119.070 0.072 0.000 2.548 150 H HA 0.004 4.560 4.556 -0.000 0.000 0.268 150 H C 1.291 176.655 175.328 0.060 0.000 0.975 150 H CA 0.606 56.688 56.048 0.057 0.000 1.195 150 H CB 0.461 30.250 29.762 0.045 0.000 1.397 150 H HN 0.406 nan 8.280 nan 0.000 0.572 151 T N 0.069 114.721 114.554 0.164 0.000 2.812 151 T HA -0.108 4.242 4.350 -0.000 0.000 0.264 151 T C 2.127 176.882 174.700 0.092 0.000 1.042 151 T CA 1.972 64.142 62.100 0.117 0.000 1.140 151 T CB -0.194 68.736 68.868 0.103 0.000 0.870 151 T HN 0.544 nan 8.240 nan 0.000 0.445 152 T N -1.183 113.422 114.554 0.085 0.000 3.086 152 T HA 0.167 4.516 4.350 -0.000 0.000 0.250 152 T C 0.512 175.251 174.700 0.064 0.000 1.074 152 T CA 0.440 62.580 62.100 0.066 0.000 0.988 152 T CB -0.231 68.673 68.868 0.060 0.000 0.988 152 T HN 0.218 nan 8.240 nan 0.000 0.530 153 D N 1.126 121.567 120.400 0.069 0.000 2.697 153 D HA -0.130 4.510 4.640 -0.000 0.000 0.238 153 D C -0.880 175.442 176.300 0.036 0.000 1.152 153 D CA 0.886 54.920 54.000 0.058 0.000 0.666 153 D CB -1.488 39.359 40.800 0.078 0.000 1.037 153 D HN 0.557 nan 8.370 nan 0.000 0.423 154 T N 0.635 115.210 114.554 0.035 0.000 2.876 154 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 154 T C 0.449 175.184 174.700 0.058 0.000 1.014 154 T CA -0.650 61.492 62.100 0.070 0.000 0.986 154 T CB 1.496 70.438 68.868 0.124 0.000 1.021 154 T HN 0.120 nan 8.240 nan 0.000 0.458 155 I N 3.857 124.452 120.570 0.041 0.000 2.354 155 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 155 I C -0.821 175.335 176.117 0.065 0.000 0.989 155 I CA -0.881 60.402 61.300 -0.030 0.000 1.188 155 I CB 0.889 38.861 38.000 -0.047 0.000 1.342 155 I HN 0.732 nan 8.210 nan 0.000 0.457 156 Y N 4.064 124.343 120.300 -0.035 0.000 2.655 156 Y HA 0.806 5.356 4.550 -0.000 0.000 0.336 156 Y C -0.807 175.083 175.900 -0.016 0.000 1.154 156 Y CA -1.167 56.924 58.100 -0.014 0.000 1.055 156 Y CB 1.254 39.715 38.460 0.002 0.000 1.295 156 Y HN 0.514 nan 8.280 nan 0.000 0.465 157 S N 1.152 116.987 115.700 0.224 0.000 2.651 157 S HA 1.014 5.484 4.470 -0.000 0.000 0.279 157 S C -1.227 173.506 174.600 0.221 0.000 1.148 157 S CA -0.331 57.938 58.200 0.116 0.000 0.837 157 S CB 1.757 64.976 63.200 0.032 0.000 1.138 157 S HN 1.917 nan 8.310 nan 0.000 0.478 158 A N 0.162 123.089 122.820 0.178 0.000 2.604 158 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 158 A C -0.621 176.929 177.584 -0.057 0.000 1.067 158 A CA -0.463 51.622 52.037 0.081 0.000 0.683 158 A CB 0.997 20.117 19.000 0.200 0.000 1.281 158 A HN 1.927 nan 8.150 nan 0.000 0.407 159 A N 0.728 123.367 122.820 -0.302 0.000 2.301 159 A HA 0.884 5.204 4.320 -0.000 0.000 0.312 159 A C -0.995 176.272 177.584 -0.528 0.000 1.182 159 A CA -0.181 51.723 52.037 -0.222 0.000 0.826 159 A CB 0.055 18.971 19.000 -0.139 0.000 1.134 159 A HN 0.910 nan 8.150 nan 0.000 0.501 160 F N -0.048 120.001 119.950 0.166 0.000 2.599 160 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 160 F C 0.619 176.573 175.800 0.257 0.000 1.076 160 F CA -0.663 57.448 58.000 0.186 0.000 0.937 160 F CB 2.288 41.397 39.000 0.182 0.000 1.282 160 F HN 0.640 nan 8.300 nan 0.000 0.460 161 D N 0.279 120.906 120.400 0.378 0.000 2.301 161 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 161 D C -0.601 175.734 176.300 0.057 0.000 0.979 161 D CA 1.327 55.430 54.000 0.172 0.000 0.874 161 D CB 0.508 41.349 40.800 0.069 0.000 0.968 161 D HN 0.291 nan 8.370 nan 0.000 0.510 162 Y N -0.427 120.111 120.300 0.397 0.000 2.534 162 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 162 Y C -0.414 175.426 175.900 -0.101 0.000 1.031 162 Y CA -1.004 57.243 58.100 0.244 0.000 1.022 162 Y CB 2.284 40.879 38.460 0.225 0.000 1.292 162 Y HN -0.417 nan 8.280 nan 0.000 0.459 163 V N 2.973 122.723 119.914 -0.273 0.000 2.638 163 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 163 V C -1.071 174.665 176.094 -0.597 0.000 1.052 163 V CA -0.913 61.034 62.300 -0.588 0.000 0.885 163 V CB 1.970 33.224 31.823 -0.949 0.000 0.999 163 V HN 0.519 nan 8.190 nan 0.000 0.424 164 V N 3.467 123.093 119.914 -0.480 0.000 2.357 164 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 164 V C -0.003 175.816 176.094 -0.458 0.000 1.018 164 V CA -0.519 61.539 62.300 -0.403 0.000 0.841 164 V CB 1.525 33.202 31.823 -0.244 0.000 0.991 164 V HN 1.010 nan 8.190 nan 0.000 0.437 165 C N 6.276 125.236 119.300 -0.566 0.000 2.303 165 C HA 0.521 4.981 4.460 -0.000 0.000 0.341 165 C C 0.829 175.786 174.990 -0.054 0.000 1.244 165 C CA -0.244 58.574 59.018 -0.334 0.000 1.765 165 C CB -1.149 26.304 27.740 -0.480 0.000 2.379 165 C HN 1.001 nan 8.230 nan 0.000 0.530 166 C N 4.721 124.022 119.300 0.002 0.000 2.955 166 C HA 0.225 4.685 4.460 -0.000 0.000 0.229 166 C C 1.587 176.623 174.990 0.077 0.000 1.842 166 C CA -0.277 58.762 59.018 0.035 0.000 1.539 166 C CB -1.742 25.975 27.740 -0.039 0.000 2.869 166 C HN 0.973 nan 8.230 nan 0.000 0.503 167 T N -2.082 112.597 114.554 0.209 0.000 3.069 167 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 167 T C 1.026 175.851 174.700 0.209 0.000 1.053 167 T CA 0.726 62.944 62.100 0.197 0.000 0.964 167 T CB 0.238 69.312 68.868 0.343 0.000 1.005 167 T HN 1.206 nan 8.240 nan 0.000 0.532 168 G N 2.305 111.214 108.800 0.181 0.000 2.814 168 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.677 168 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.677 168 G C -0.205 174.665 174.900 -0.050 0.000 1.429 168 G CA -0.071 45.067 45.100 0.063 0.000 0.868 168 G HN 1.179 nan 8.290 nan 0.000 0.553 169 H N -2.960 115.830 119.070 -0.467 0.000 2.904 169 H HA 0.602 5.158 4.556 -0.000 0.000 0.242 169 H C 0.010 174.892 175.328 -0.743 0.000 1.193 169 H CA -0.512 55.099 56.048 -0.728 0.000 0.946 169 H CB 0.121 29.129 29.762 -1.256 0.000 2.135 169 H HN 0.410 nan 8.280 nan 0.000 0.652 170 F N 0.421 120.052 119.950 -0.532 0.000 2.841 170 F HA 0.442 4.969 4.527 -0.000 0.000 0.358 170 F C 0.799 175.925 175.800 -1.123 0.000 1.261 170 F CA -0.444 56.992 58.000 -0.941 0.000 1.233 170 F CB 1.148 39.672 39.000 -0.792 0.000 1.008 170 F HN 0.222 nan 8.300 nan 0.000 0.507 171 S N -1.521 113.903 115.700 -0.460 0.000 2.613 171 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 171 S C 0.810 175.279 174.600 -0.220 0.000 1.073 171 S CA 0.218 58.211 58.200 -0.345 0.000 0.899 171 S CB 0.541 63.503 63.200 -0.396 0.000 0.818 171 S HN 0.115 nan 8.310 nan 0.000 0.484 172 T N 5.149 119.685 114.554 -0.029 0.000 2.738 172 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 172 T C -2.855 171.838 174.700 -0.012 0.000 0.962 172 T CA -1.390 60.656 62.100 -0.090 0.000 0.972 172 T CB 1.237 70.052 68.868 -0.088 0.000 0.928 172 T HN 0.027 nan 8.240 nan 0.000 0.474 173 P HA 0.121 nan 4.420 nan 0.000 0.275 173 P C -0.965 176.110 177.300 -0.376 0.000 1.227 173 P CA -0.578 62.121 63.100 -0.668 0.000 0.781 173 P CB 0.289 31.290 31.700 -1.166 0.000 0.906 174 Y N 4.087 124.161 120.300 -0.376 0.000 2.436 174 Y HA 0.349 4.899 4.550 -0.000 0.000 0.343 174 Y C -0.602 175.253 175.900 -0.075 0.000 1.008 174 Y CA -0.372 57.642 58.100 -0.144 0.000 1.241 174 Y CB 0.354 38.802 38.460 -0.019 0.000 1.153 174 Y HN 0.058 nan 8.280 nan 0.000 0.521 175 V N 9.313 128.894 119.914 -0.556 0.000 2.320 175 V HA 0.293 4.413 4.120 -0.000 0.000 0.268 175 V C -2.112 173.742 176.094 -0.399 0.000 1.021 175 V CA -1.505 60.599 62.300 -0.327 0.000 0.813 175 V CB 0.467 32.206 31.823 -0.140 0.000 1.054 175 V HN 0.731 nan 8.190 nan 0.000 0.444 176 P HA 0.306 nan 4.420 nan 0.000 0.274 176 P C -0.430 176.754 177.300 -0.195 0.000 1.231 176 P CA -0.176 62.681 63.100 -0.404 0.000 0.790 176 P CB 1.613 33.099 31.700 -0.357 0.000 0.951 177 E N 0.862 120.873 120.200 -0.314 0.000 2.231 177 E HA 0.423 4.773 4.350 -0.000 0.000 0.277 177 E C -1.223 174.925 176.600 -0.754 0.000 0.999 177 E CA -0.544 55.675 56.400 -0.302 0.000 0.827 177 E CB 0.529 30.112 29.700 -0.195 0.000 1.101 177 E HN 0.262 nan 8.360 nan 0.000 0.393 178 F N 1.468 120.842 119.950 -0.959 0.000 2.532 178 F HA 0.205 4.732 4.527 -0.000 0.000 0.321 178 F C 0.432 175.751 175.800 -0.801 0.000 1.089 178 F CA -0.839 56.580 58.000 -0.968 0.000 0.926 178 F CB 1.654 39.922 39.000 -1.220 0.000 1.168 178 F HN 0.388 nan 8.300 nan 0.000 0.459 179 E N 1.254 121.295 120.200 -0.264 0.000 2.480 179 E HA 0.280 4.630 4.350 -0.000 0.000 0.258 179 E C 0.916 177.459 176.600 -0.095 0.000 0.984 179 E CA 1.255 57.561 56.400 -0.158 0.000 0.930 179 E CB 0.351 29.988 29.700 -0.104 0.000 0.936 179 E HN 0.936 nan 8.360 nan 0.000 0.466 180 G N 4.698 113.493 108.800 -0.009 0.000 2.213 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 180 G C 0.611 175.678 174.900 0.279 0.000 0.992 180 G CA 0.111 45.277 45.100 0.111 0.000 0.632 180 G HN 0.563 nan 8.290 nan 0.000 0.511 181 F N 2.504 122.494 119.950 0.067 0.000 2.154 181 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 181 F C 2.681 178.548 175.800 0.111 0.000 1.087 181 F CA 1.734 59.779 58.000 0.076 0.000 1.274 181 F CB -0.366 38.664 39.000 0.049 0.000 1.009 181 F HN 0.533 nan 8.300 nan 0.000 0.485 182 E N 0.676 121.041 120.200 0.275 0.000 2.472 182 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 182 E C 1.332 178.019 176.600 0.146 0.000 1.046 182 E CA 1.000 57.502 56.400 0.171 0.000 0.871 182 E CB -0.454 29.315 29.700 0.114 0.000 0.806 182 E HN 0.347 nan 8.360 nan 0.000 0.533 183 K N -0.665 119.845 120.400 0.182 0.000 2.399 183 K HA 0.173 4.493 4.320 -0.000 0.000 0.196 183 K C 0.165 176.867 176.600 0.171 0.000 1.103 183 K CA -0.472 55.901 56.287 0.144 0.000 0.986 183 K CB 0.295 32.868 32.500 0.122 0.000 0.952 183 K HN -0.014 nan 8.250 nan 0.000 0.541 184 F N 0.949 120.947 119.950 0.081 0.000 2.629 184 F HA 0.041 4.568 4.527 -0.000 0.000 0.369 184 F C 1.306 177.119 175.800 0.022 0.000 1.125 184 F CA 0.435 58.468 58.000 0.055 0.000 1.330 184 F CB 0.980 40.008 39.000 0.047 0.000 1.071 184 F HN 0.074 nan 8.300 nan 0.000 0.595 185 G N 3.566 111.855 108.800 -0.852 0.000 2.796 185 G HA2 0.288 4.248 3.960 -0.000 0.000 0.210 185 G HA3 0.288 4.248 3.960 -0.000 0.000 0.210 185 G C 0.608 175.170 174.900 -0.564 0.000 1.146 185 G CA 0.365 45.140 45.100 -0.543 0.000 0.779 185 G HN 1.013 nan 8.290 nan 0.000 0.535 186 G N -0.272 107.899 108.800 -1.048 0.000 2.532 186 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 186 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 186 G C -0.319 174.671 174.900 0.150 0.000 1.349 186 G CA -0.980 43.957 45.100 -0.270 0.000 1.038 186 G HN 0.360 nan 8.290 nan 0.000 0.518 187 R N -0.817 119.814 120.500 0.218 0.000 2.389 187 R HA 0.384 4.724 4.340 -0.000 0.000 0.295 187 R C -0.456 175.940 176.300 0.161 0.000 1.075 187 R CA -0.156 56.054 56.100 0.183 0.000 1.005 187 R CB 0.188 30.602 30.300 0.190 0.000 0.987 187 R HN 0.313 nan 8.270 nan 0.000 0.452 188 I N 6.853 127.443 120.570 0.033 0.000 2.404 188 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 188 I C -0.529 175.557 176.117 -0.052 0.000 0.992 188 I CA -0.971 60.240 61.300 -0.148 0.000 1.149 188 I CB 1.490 39.244 38.000 -0.409 0.000 1.315 188 I HN 0.590 nan 8.210 nan 0.000 0.446 189 L N 2.709 123.904 121.223 -0.047 0.000 2.540 189 L HA 0.609 4.949 4.340 -0.000 0.000 0.256 189 L C -0.894 176.004 176.870 0.046 0.000 1.001 189 L CA -0.881 53.988 54.840 0.048 0.000 0.843 189 L CB 2.103 44.239 42.059 0.127 0.000 1.436 189 L HN 0.522 nan 8.230 nan 0.000 0.410 190 H N 1.164 120.251 119.070 0.028 0.000 2.505 190 H HA 0.429 4.985 4.556 -0.000 0.000 0.355 190 H C 0.871 176.247 175.328 0.080 0.000 1.179 190 H CA 0.427 56.489 56.048 0.022 0.000 1.343 190 H CB 2.374 32.150 29.762 0.022 0.000 1.501 190 H HN 0.981 nan 8.280 nan 0.000 0.569 191 A N 3.211 125.767 122.820 -0.440 0.000 1.915 191 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 191 A C 2.124 179.902 177.584 0.323 0.000 1.198 191 A CA 2.386 54.358 52.037 -0.108 0.000 0.647 191 A CB -1.373 17.491 19.000 -0.227 0.000 0.825 191 A HN 0.981 nan 8.150 nan 0.000 0.456 192 H N 0.224 119.618 119.070 0.540 0.000 2.437 192 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 192 H C 0.813 176.323 175.328 0.303 0.000 1.121 192 H CA 2.140 58.483 56.048 0.491 0.000 1.255 192 H CB -0.050 30.007 29.762 0.491 0.000 1.366 192 H HN 0.532 nan 8.280 nan 0.000 0.512 193 D N -0.721 119.818 120.400 0.231 0.000 2.349 193 D HA -0.054 4.586 4.640 -0.000 0.000 0.214 193 D C -0.113 176.297 176.300 0.184 0.000 1.063 193 D CA -0.168 53.901 54.000 0.114 0.000 0.847 193 D CB -0.351 40.542 40.800 0.155 0.000 0.933 193 D HN 0.263 nan 8.370 nan 0.000 0.513 194 F N 2.797 122.810 119.950 0.106 0.000 2.557 194 F HA -0.003 4.524 4.527 -0.000 0.000 0.384 194 F C 1.185 177.090 175.800 0.175 0.000 1.057 194 F CA 0.142 58.218 58.000 0.126 0.000 1.169 194 F CB 0.525 39.544 39.000 0.032 0.000 1.070 194 F HN -0.315 nan 8.300 nan 0.000 0.554 195 R N 2.486 122.774 120.500 -0.353 0.000 1.933 195 R HA 0.137 4.477 4.340 -0.000 0.000 0.167 195 R C -0.423 175.590 176.300 -0.479 0.000 1.823 195 R CA 0.225 56.180 56.100 -0.241 0.000 1.418 195 R CB -0.618 29.657 30.300 -0.042 0.000 1.174 195 R HN 0.507 nan 8.270 nan 0.000 0.476 196 D N 0.888 121.032 120.400 -0.426 0.000 2.392 196 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 196 D C 0.644 176.770 176.300 -0.290 0.000 1.074 196 D CA -0.090 53.686 54.000 -0.374 0.000 0.838 196 D CB 1.855 42.533 40.800 -0.203 0.000 1.067 196 D HN 0.237 nan 8.370 nan 0.000 0.511 197 A N 4.578 127.315 122.820 -0.139 0.000 1.997 197 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 197 A C 2.288 180.008 177.584 0.226 0.000 1.172 197 A CA 1.103 53.299 52.037 0.264 0.000 0.645 197 A CB -0.551 18.686 19.000 0.394 0.000 0.813 197 A HN 0.770 nan 8.150 nan 0.000 0.454 198 L N -0.618 120.673 121.223 0.113 0.000 2.270 198 L HA -0.245 4.095 4.340 -0.000 0.000 0.217 198 L C 2.515 179.364 176.870 -0.036 0.000 1.107 198 L CA 1.677 56.562 54.840 0.075 0.000 0.772 198 L CB -0.558 41.542 42.059 0.068 0.000 0.902 198 L HN 0.609 nan 8.230 nan 0.000 0.439 199 E N 0.276 120.360 120.200 -0.193 0.000 2.338 199 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 199 E C 1.138 177.383 176.600 -0.592 0.000 1.007 199 E CA 0.962 57.081 56.400 -0.469 0.000 0.849 199 E CB 0.170 29.437 29.700 -0.722 0.000 0.774 199 E HN 0.517 nan 8.360 nan 0.000 0.506 200 F N 0.695 120.687 119.950 0.069 0.000 2.661 200 F HA 0.226 4.753 4.527 -0.000 0.000 0.306 200 F C 0.616 176.450 175.800 0.058 0.000 1.094 200 F CA -0.423 57.618 58.000 0.069 0.000 1.254 200 F CB 0.242 39.299 39.000 0.096 0.000 1.040 200 F HN -0.246 nan 8.300 nan 0.000 0.562 201 K N 2.022 122.517 120.400 0.159 0.000 2.491 201 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 201 K C -0.109 176.540 176.600 0.083 0.000 1.026 201 K CA 0.856 57.210 56.287 0.111 0.000 1.070 201 K CB 0.089 32.635 32.500 0.075 0.000 0.887 201 K HN 0.295 nan 8.250 nan 0.000 0.481 202 D N 1.743 122.188 120.400 0.075 0.000 3.068 202 D HA -0.136 4.504 4.640 -0.000 0.000 0.218 202 D C -0.862 175.477 176.300 0.065 0.000 1.145 202 D CA 1.118 55.152 54.000 0.056 0.000 0.896 202 D CB -0.708 40.114 40.800 0.036 0.000 1.105 202 D HN 0.628 nan 8.370 nan 0.000 0.423 203 K N -0.538 119.917 120.400 0.092 0.000 2.400 203 K HA 0.577 4.897 4.320 -0.000 0.000 0.246 203 K C -0.309 176.330 176.600 0.066 0.000 0.995 203 K CA -0.581 55.764 56.287 0.098 0.000 0.840 203 K CB 1.760 34.363 32.500 0.171 0.000 1.293 203 K HN -0.209 nan 8.250 nan 0.000 0.445 204 T N 1.227 115.810 114.554 0.048 0.000 2.767 204 T HA 0.351 4.701 4.350 -0.000 0.000 0.284 204 T C -0.675 174.012 174.700 -0.022 0.000 0.973 204 T CA -0.611 61.489 62.100 0.002 0.000 0.996 204 T CB 0.917 69.791 68.868 0.009 0.000 0.927 204 T HN 0.128 nan 8.240 nan 0.000 0.456 205 V N 4.638 124.480 119.914 -0.119 0.000 2.444 205 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 205 V C -0.419 175.522 176.094 -0.255 0.000 1.022 205 V CA -0.950 61.217 62.300 -0.221 0.000 0.850 205 V CB 1.630 33.232 31.823 -0.369 0.000 0.992 205 V HN 0.699 nan 8.190 nan 0.000 0.426 206 L N 6.869 127.963 121.223 -0.216 0.000 2.292 206 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 206 L C -0.727 175.978 176.870 -0.275 0.000 1.065 206 L CA 0.224 54.942 54.840 -0.203 0.000 0.806 206 L CB 1.029 43.008 42.059 -0.134 0.000 1.175 206 L HN 0.563 nan 8.230 nan 0.000 0.431 207 L N 6.299 127.356 121.223 -0.276 0.000 2.318 207 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 207 L C -0.654 176.110 176.870 -0.176 0.000 1.008 207 L CA -0.755 53.919 54.840 -0.277 0.000 0.846 207 L CB 1.632 43.489 42.059 -0.338 0.000 1.220 207 L HN 0.305 nan 8.230 nan 0.000 0.423 208 V N 2.933 122.749 119.914 -0.163 0.000 2.455 208 V HA 0.834 4.954 4.120 -0.000 0.000 0.273 208 V C 0.778 176.852 176.094 -0.035 0.000 1.045 208 V CA 0.045 62.283 62.300 -0.103 0.000 0.976 208 V CB 0.456 32.198 31.823 -0.135 0.000 0.993 208 V HN 0.986 nan 8.190 nan 0.000 0.475 209 G N 3.887 112.704 108.800 0.028 0.000 2.362 209 G HA2 0.238 4.198 3.960 -0.000 0.000 0.656 209 G HA3 0.238 4.198 3.960 -0.000 0.000 0.656 209 G C -0.294 174.664 174.900 0.097 0.000 1.376 209 G CA -0.197 44.947 45.100 0.073 0.000 0.971 209 G HN 1.511 nan 8.290 nan 0.000 0.636 210 S N -1.230 114.540 115.700 0.116 0.000 2.941 210 S HA 0.711 5.181 4.470 -0.000 0.000 0.248 210 S C 0.241 174.885 174.600 0.073 0.000 0.962 210 S CA 0.921 59.191 58.200 0.118 0.000 1.092 210 S CB 0.574 63.861 63.200 0.145 0.000 1.113 210 S HN 1.684 nan 8.310 nan 0.000 0.512 211 S N -0.530 115.211 115.700 0.069 0.000 2.855 211 S HA 0.625 5.095 4.470 -0.000 0.000 0.308 211 S C 0.580 175.200 174.600 0.034 0.000 1.077 211 S CA -0.560 57.644 58.200 0.006 0.000 0.896 211 S CB 0.085 63.335 63.200 0.083 0.000 1.339 211 S HN 0.313 nan 8.310 nan 0.000 0.602 212 Y N 1.155 121.507 120.300 0.087 0.000 2.151 212 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 212 Y C 2.985 178.958 175.900 0.122 0.000 1.166 212 Y CA 1.782 59.945 58.100 0.104 0.000 1.163 212 Y CB -0.705 37.793 38.460 0.064 0.000 0.974 212 Y HN 0.373 nan 8.280 nan 0.000 0.511 213 S N -0.371 115.477 115.700 0.247 0.000 2.368 213 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 213 S C 2.335 176.970 174.600 0.059 0.000 1.030 213 S CA 0.964 59.260 58.200 0.159 0.000 0.999 213 S CB -0.620 62.644 63.200 0.106 0.000 0.844 213 S HN 0.537 nan 8.310 nan 0.000 0.459 214 A N 1.553 124.406 122.820 0.055 0.000 1.858 214 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 214 A C 1.916 179.569 177.584 0.116 0.000 1.190 214 A CA 1.627 53.673 52.037 0.016 0.000 0.617 214 A CB -0.775 18.250 19.000 0.042 0.000 0.827 214 A HN 0.552 nan 8.150 nan 0.000 0.443 215 E N -0.631 119.706 120.200 0.229 0.000 2.068 215 E HA -0.297 4.053 4.350 -0.000 0.000 0.207 215 E C 1.792 178.608 176.600 0.361 0.000 1.032 215 E CA 1.771 58.392 56.400 0.369 0.000 0.839 215 E CB -0.267 29.619 29.700 0.309 0.000 0.758 215 E HN 0.669 nan 8.360 nan 0.000 0.457 216 D N -0.263 120.311 120.400 0.290 0.000 2.162 216 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 216 D C 1.815 178.208 176.300 0.155 0.000 0.967 216 D CA 0.554 54.742 54.000 0.312 0.000 0.840 216 D CB 0.120 41.170 40.800 0.417 0.000 0.972 216 D HN 0.082 nan 8.370 nan 0.000 0.482 217 I N -0.163 120.348 120.570 -0.098 0.000 2.439 217 I HA -0.025 4.144 4.170 -0.000 0.000 0.251 217 I C 2.377 178.257 176.117 -0.394 0.000 1.139 217 I CA 0.821 61.806 61.300 -0.525 0.000 1.438 217 I CB -0.314 37.134 38.000 -0.920 0.000 1.085 217 I HN 0.070 nan 8.210 nan 0.000 0.427 218 G N 0.405 109.037 108.800 -0.281 0.000 2.480 218 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 218 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 218 G C 1.727 176.609 174.900 -0.030 0.000 1.200 218 G CA 1.079 45.876 45.100 -0.506 0.000 0.782 218 G HN 0.361 nan 8.290 nan 0.000 0.554 219 S N 0.593 116.573 115.700 0.466 0.000 2.380 219 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 219 S C 2.440 177.426 174.600 0.643 0.000 1.043 219 S CA 1.670 60.285 58.200 0.690 0.000 1.038 219 S CB -0.260 63.295 63.200 0.591 0.000 0.872 219 S HN 0.440 nan 8.310 nan 0.000 0.456 220 Q N 0.135 120.213 119.800 0.464 0.000 2.083 220 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 220 Q C 2.563 178.828 176.000 0.442 0.000 0.969 220 Q CA 0.884 56.995 55.803 0.514 0.000 0.838 220 Q CB -1.063 27.982 28.738 0.511 0.000 0.900 220 Q HN 0.565 nan 8.270 nan 0.000 0.436 221 C N 0.621 120.082 119.300 0.268 0.000 2.429 221 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 221 C C 2.603 177.721 174.990 0.212 0.000 1.262 221 C CA 0.658 59.805 59.018 0.214 0.000 1.733 221 C CB -1.186 26.538 27.740 -0.027 0.000 2.010 221 C HN 0.538 nan 8.230 nan 0.000 0.483 222 Y N 2.419 122.774 120.300 0.091 0.000 2.049 222 Y HA -0.252 4.298 4.550 -0.000 0.000 0.277 222 Y C 2.542 178.513 175.900 0.118 0.000 1.143 222 Y CA 2.370 60.551 58.100 0.135 0.000 1.115 222 Y CB -0.826 37.800 38.460 0.276 0.000 0.975 222 Y HN 0.266 nan 8.280 nan 0.000 0.487 223 K N -1.129 119.202 120.400 -0.115 0.000 2.218 223 K HA -0.245 4.075 4.320 -0.000 0.000 0.205 223 K C 0.789 177.077 176.600 -0.520 0.000 1.046 223 K CA 1.944 57.951 56.287 -0.467 0.000 0.933 223 K CB -0.487 31.738 32.500 -0.458 0.000 0.728 223 K HN 0.515 nan 8.250 nan 0.000 0.454 224 Y N -0.490 119.709 120.300 -0.169 0.000 2.607 224 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 224 Y C 0.701 176.554 175.900 -0.078 0.000 1.178 224 Y CA 0.129 58.142 58.100 -0.144 0.000 1.226 224 Y CB 1.343 39.742 38.460 -0.101 0.000 1.144 224 Y HN 0.249 nan 8.280 nan 0.000 0.528 225 G N 0.433 109.225 108.800 -0.014 0.000 2.270 225 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.224 225 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.224 225 G C 0.030 174.967 174.900 0.062 0.000 1.079 225 G CA -0.239 44.855 45.100 -0.009 0.000 0.807 225 G HN 0.573 nan 8.290 nan 0.000 0.492 226 A N -0.053 122.825 122.820 0.097 0.000 2.388 226 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 226 A C 1.446 179.079 177.584 0.081 0.000 1.095 226 A CA 0.944 53.042 52.037 0.103 0.000 0.791 226 A CB 0.577 19.629 19.000 0.087 0.000 1.029 226 A HN 0.824 nan 8.150 nan 0.000 0.489 227 K N 0.912 121.352 120.400 0.066 0.000 2.032 227 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 227 K C 0.556 177.187 176.600 0.052 0.000 1.048 227 K CA 1.887 58.207 56.287 0.056 0.000 0.927 227 K CB -0.044 32.482 32.500 0.043 0.000 0.712 227 K HN 0.641 nan 8.250 nan 0.000 0.441 228 K N -0.270 120.141 120.400 0.018 0.000 2.578 228 K HA 0.288 4.608 4.320 -0.000 0.000 0.269 228 K C -1.937 174.591 176.600 -0.120 0.000 0.941 228 K CA -0.646 55.632 56.287 -0.015 0.000 0.847 228 K CB 1.268 33.763 32.500 -0.008 0.000 1.397 228 K HN 0.053 nan 8.250 nan 0.000 0.422 229 L N 4.714 125.812 121.223 -0.209 0.000 2.381 229 L HA 0.560 4.900 4.340 -0.000 0.000 0.274 229 L C -0.783 175.834 176.870 -0.421 0.000 0.988 229 L CA -0.909 53.644 54.840 -0.479 0.000 0.824 229 L CB 1.760 43.214 42.059 -1.008 0.000 1.263 229 L HN 0.493 nan 8.230 nan 0.000 0.410 230 I N 2.392 122.748 120.570 -0.356 0.000 2.378 230 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 230 I C 0.033 175.988 176.117 -0.271 0.000 0.992 230 I CA -0.186 60.960 61.300 -0.256 0.000 1.154 230 I CB 2.009 39.903 38.000 -0.177 0.000 1.315 230 I HN 0.583 nan 8.210 nan 0.000 0.448 231 S N 5.475 121.071 115.700 -0.174 0.000 2.473 231 S HA 0.764 5.234 4.470 -0.000 0.000 0.307 231 S C -0.410 174.184 174.600 -0.010 0.000 1.094 231 S CA -0.752 57.392 58.200 -0.094 0.000 1.070 231 S CB 1.367 64.556 63.200 -0.018 0.000 1.019 231 S HN 0.794 nan 8.310 nan 0.000 0.480 232 C N 2.344 121.648 119.300 0.007 0.000 2.529 232 C HA 0.975 5.435 4.460 -0.000 0.000 0.329 232 C C -0.750 174.281 174.990 0.067 0.000 1.194 232 C CA -1.204 57.817 59.018 0.005 0.000 1.779 232 C CB -0.480 27.283 27.740 0.038 0.000 2.322 232 C HN 0.980 nan 8.230 nan 0.000 0.500 233 Y N -0.375 119.956 120.300 0.050 0.000 2.485 233 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 233 Y C 1.035 176.983 175.900 0.079 0.000 0.998 233 Y CA -1.321 56.814 58.100 0.059 0.000 1.059 233 Y CB 0.958 39.446 38.460 0.045 0.000 1.234 233 Y HN 0.830 nan 8.280 nan 0.000 0.461 234 R N 0.356 120.983 120.500 0.211 0.000 2.066 234 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 234 R C 0.668 177.100 176.300 0.220 0.000 1.122 234 R CA 2.103 58.299 56.100 0.159 0.000 0.974 234 R CB -0.073 30.322 30.300 0.159 0.000 0.871 234 R HN 1.025 nan 8.270 nan 0.000 0.435 235 T N -0.851 113.874 114.554 0.285 0.000 3.234 235 T HA 0.416 4.766 4.350 -0.000 0.000 0.235 235 T C 0.157 175.012 174.700 0.258 0.000 0.971 235 T CA 0.300 62.534 62.100 0.224 0.000 1.292 235 T CB 0.313 69.255 68.868 0.123 0.000 0.994 235 T HN 0.257 nan 8.240 nan 0.000 0.412 236 A N 2.456 125.343 122.820 0.111 0.000 2.401 236 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 236 A C -2.885 174.350 177.584 -0.580 0.000 1.075 236 A CA -2.017 49.901 52.037 -0.197 0.000 0.746 236 A CB 1.010 19.930 19.000 -0.134 0.000 1.277 236 A HN 0.143 nan 8.150 nan 0.000 0.425 237 P HA 0.142 nan 4.420 nan 0.000 0.271 237 P C 0.902 177.978 177.300 -0.373 0.000 1.218 237 P CA -0.149 62.402 63.100 -0.915 0.000 0.780 237 P CB 0.580 31.816 31.700 -0.775 0.000 0.901 238 M N 1.484 120.988 119.600 -0.161 0.000 2.089 238 M HA -0.150 4.330 4.480 -0.000 0.000 0.257 238 M C 1.540 177.586 176.300 -0.424 0.000 1.071 238 M CA 2.497 57.717 55.300 -0.135 0.000 1.096 238 M CB -1.142 31.592 32.600 0.224 0.000 1.330 238 M HN 0.777 nan 8.290 nan 0.000 0.403 239 G N -1.015 107.597 108.800 -0.313 0.000 2.132 239 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.234 239 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.234 239 G C -0.343 174.200 174.900 -0.595 0.000 0.989 239 G CA -0.277 44.569 45.100 -0.423 0.000 0.676 239 G HN 0.383 nan 8.290 nan 0.000 0.522 240 Y N -0.383 119.566 120.300 -0.585 0.000 2.326 240 Y HA 0.603 5.153 4.550 -0.000 0.000 0.324 240 Y C 0.822 176.057 175.900 -1.108 0.000 1.291 240 Y CA -1.093 56.449 58.100 -0.930 0.000 1.348 240 Y CB 0.792 38.429 38.460 -1.372 0.000 1.294 240 Y HN 0.049 nan 8.280 nan 0.000 0.525 241 K N 2.138 122.162 120.400 -0.626 0.000 2.262 241 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 241 K C -1.699 174.537 176.600 -0.607 0.000 1.090 241 K CA -0.178 55.820 56.287 -0.482 0.000 0.918 241 K CB -0.306 32.035 32.500 -0.265 0.000 1.139 241 K HN 0.494 nan 8.250 nan 0.000 0.462 242 W N 5.178 126.287 121.300 -0.319 0.000 2.303 242 W HA 0.303 4.963 4.660 -0.000 0.000 0.334 242 W C -1.478 174.857 176.519 -0.307 0.000 1.197 242 W CA -2.220 54.822 57.345 -0.504 0.000 1.262 242 W CB 0.092 29.042 29.460 -0.850 0.000 1.153 242 W HN 0.526 nan 8.180 nan 0.000 0.596 243 P HA -0.194 nan 4.420 nan 0.000 0.271 243 P C 0.938 178.270 177.300 0.055 0.000 1.228 243 P CA 0.225 63.275 63.100 -0.084 0.000 0.797 243 P CB 0.563 31.994 31.700 -0.449 0.000 0.914 244 E N 1.887 122.130 120.200 0.072 0.000 2.150 244 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 244 E C 0.624 177.295 176.600 0.119 0.000 0.985 244 E CA 1.142 57.596 56.400 0.090 0.000 0.814 244 E CB -0.311 29.436 29.700 0.078 0.000 0.752 244 E HN 0.430 nan 8.360 nan 0.000 0.466 245 N N -0.021 118.769 118.700 0.150 0.000 2.375 245 N HA -0.070 4.670 4.740 -0.000 0.000 0.220 245 N C -0.702 174.916 175.510 0.180 0.000 1.170 245 N CA -0.066 53.072 53.050 0.146 0.000 0.833 245 N CB -0.432 38.146 38.487 0.152 0.000 1.069 245 N HN 0.125 nan 8.380 nan 0.000 0.479 246 W N 2.645 123.921 121.300 -0.040 0.000 2.756 246 W HA 0.377 5.037 4.660 -0.000 0.000 0.333 246 W C -1.705 174.762 176.519 -0.086 0.000 1.025 246 W CA -1.265 56.015 57.345 -0.109 0.000 1.246 246 W CB 1.037 30.398 29.460 -0.165 0.000 1.358 246 W HN 0.098 nan 8.180 nan 0.000 0.444 247 D N 3.083 123.673 120.400 0.317 0.000 2.433 247 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 247 D C -1.038 175.340 176.300 0.130 0.000 1.026 247 D CA -0.576 53.527 54.000 0.172 0.000 0.884 247 D CB 2.557 43.388 40.800 0.051 0.000 1.384 247 D HN 0.311 nan 8.370 nan 0.000 0.477 248 E N 0.657 120.921 120.200 0.107 0.000 2.175 248 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 248 E C -0.233 176.415 176.600 0.080 0.000 0.969 248 E CA -0.623 55.852 56.400 0.125 0.000 0.796 248 E CB 2.069 31.901 29.700 0.220 0.000 1.104 248 E HN 0.220 nan 8.360 nan 0.000 0.395 249 R N 2.991 123.465 120.500 -0.044 0.000 2.832 249 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 249 R C -2.474 173.637 176.300 -0.315 0.000 0.996 249 R CA -2.234 53.749 56.100 -0.195 0.000 0.977 249 R CB 0.984 30.904 30.300 -0.632 0.000 1.168 249 R HN 0.300 nan 8.270 nan 0.000 0.482 250 P HA -0.070 nan 4.420 nan 0.000 0.271 250 P C -0.416 176.673 177.300 -0.353 0.000 1.244 250 P CA -0.399 62.256 63.100 -0.743 0.000 0.793 250 P CB 0.353 31.883 31.700 -0.285 0.000 0.984 251 N N 0.382 118.891 118.700 -0.318 0.000 2.237 251 N HA -0.101 4.639 4.740 -0.000 0.000 0.245 251 N C -0.356 175.201 175.510 0.079 0.000 1.239 251 N CA 0.181 53.189 53.050 -0.071 0.000 0.842 251 N CB -0.179 38.292 38.487 -0.026 0.000 1.089 251 N HN 0.270 nan 8.380 nan 0.000 0.454 252 L N 3.542 124.753 121.223 -0.021 0.000 2.456 252 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 252 L C 1.200 177.992 176.870 -0.131 0.000 1.189 252 L CA 0.276 54.928 54.840 -0.312 0.000 0.846 252 L CB 0.838 42.502 42.059 -0.659 0.000 1.111 252 L HN 0.466 nan 8.230 nan 0.000 0.475 253 V N 2.222 122.054 119.914 -0.137 0.000 3.473 253 V HA 0.477 4.597 4.120 -0.000 0.000 0.253 253 V C 0.318 176.416 176.094 0.007 0.000 1.340 253 V CA 0.494 62.806 62.300 0.021 0.000 1.103 253 V CB -0.286 31.544 31.823 0.012 0.000 0.881 253 V HN 1.033 nan 8.190 nan 0.000 0.451 254 R N -1.008 119.458 120.500 -0.057 0.000 2.789 254 R HA 0.744 5.084 4.340 -0.000 0.000 0.279 254 R C -2.515 173.811 176.300 0.043 0.000 1.010 254 R CA -0.297 55.784 56.100 -0.032 0.000 0.855 254 R CB 1.841 32.104 30.300 -0.062 0.000 1.312 254 R HN 0.021 nan 8.270 nan 0.000 0.479 255 V N 0.872 120.846 119.914 0.101 0.000 3.120 255 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 255 V C -1.460 174.785 176.094 0.251 0.000 1.238 255 V CA -0.205 62.212 62.300 0.196 0.000 1.008 255 V CB 2.379 34.282 31.823 0.132 0.000 1.064 255 V HN 1.059 nan 8.190 nan 0.000 0.434 256 D N 0.622 121.224 120.400 0.337 0.000 2.898 256 D HA 0.323 4.963 4.640 -0.000 0.000 0.266 256 D C 0.937 177.409 176.300 0.286 0.000 1.173 256 D CA 0.352 54.509 54.000 0.262 0.000 1.078 256 D CB 0.439 41.369 40.800 0.216 0.000 1.326 256 D HN 0.321 nan 8.370 nan 0.000 0.622 257 T N -0.759 113.889 114.554 0.158 0.000 2.760 257 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 257 T C 0.653 175.327 174.700 -0.043 0.000 1.047 257 T CA 2.036 64.165 62.100 0.048 0.000 1.139 257 T CB -0.253 68.625 68.868 0.016 0.000 0.855 257 T HN 0.532 nan 8.240 nan 0.000 0.471 258 E N -0.781 119.464 120.200 0.075 0.000 2.679 258 E HA 0.178 4.528 4.350 -0.000 0.000 0.221 258 E C -0.231 176.476 176.600 0.179 0.000 0.928 258 E CA -0.272 56.152 56.400 0.040 0.000 1.296 258 E CB 0.720 30.419 29.700 -0.003 0.000 1.235 258 E HN 0.296 nan 8.360 nan 0.000 0.622 259 N N 0.836 119.653 118.700 0.196 0.000 2.312 259 N HA 0.594 5.334 4.740 -0.000 0.000 0.296 259 N C -1.072 174.396 175.510 -0.070 0.000 1.193 259 N CA -0.488 52.571 53.050 0.014 0.000 0.773 259 N CB 2.114 40.489 38.487 -0.186 0.000 1.435 259 N HN -0.017 nan 8.380 nan 0.000 0.484 260 A N 0.917 123.564 122.820 -0.287 0.000 2.325 260 A HA 0.720 5.040 4.320 -0.000 0.000 0.333 260 A C -1.589 175.507 177.584 -0.814 0.000 1.155 260 A CA -0.432 51.328 52.037 -0.462 0.000 0.814 260 A CB 0.513 19.208 19.000 -0.509 0.000 1.206 260 A HN 0.610 nan 8.150 nan 0.000 0.482 261 Y N 0.318 120.261 120.300 -0.595 0.000 2.391 261 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 261 Y C -0.625 174.911 175.900 -0.608 0.000 0.965 261 Y CA -0.435 57.419 58.100 -0.410 0.000 1.067 261 Y CB 1.722 40.080 38.460 -0.171 0.000 1.199 261 Y HN 0.600 nan 8.280 nan 0.000 0.450 262 F N -0.155 119.826 119.950 0.052 0.000 2.541 262 F HA 0.604 5.131 4.527 -0.000 0.000 0.331 262 F C 1.178 176.981 175.800 0.006 0.000 1.057 262 F CA -1.073 56.919 58.000 -0.013 0.000 0.975 262 F CB 1.420 40.378 39.000 -0.069 0.000 1.246 262 F HN 0.582 nan 8.300 nan 0.000 0.484 263 A N 0.073 122.987 122.820 0.156 0.000 2.125 263 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 263 A C 1.780 179.411 177.584 0.078 0.000 1.156 263 A CA 1.459 53.545 52.037 0.083 0.000 0.671 263 A CB -0.823 18.200 19.000 0.038 0.000 0.794 263 A HN 0.853 nan 8.150 nan 0.000 0.459 264 D N -0.686 119.771 120.400 0.095 0.000 2.191 264 D HA -0.161 4.479 4.640 -0.000 0.000 0.190 264 D C 1.742 178.092 176.300 0.084 0.000 1.007 264 D CA 2.593 56.637 54.000 0.074 0.000 0.865 264 D CB -0.288 40.556 40.800 0.073 0.000 0.929 264 D HN 0.704 nan 8.370 nan 0.000 0.447 265 G N -1.376 107.495 108.800 0.119 0.000 2.258 265 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 265 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 265 G C 0.586 175.575 174.900 0.148 0.000 1.006 265 G CA 0.969 46.139 45.100 0.116 0.000 0.620 265 G HN 0.742 nan 8.290 nan 0.000 0.511 266 S N -0.072 115.721 115.700 0.156 0.000 2.633 266 S HA 0.774 5.244 4.470 -0.000 0.000 0.257 266 S C 0.279 175.010 174.600 0.218 0.000 1.265 266 S CA 1.016 59.303 58.200 0.145 0.000 0.980 266 S CB 1.695 64.935 63.200 0.067 0.000 1.017 266 S HN 2.321 nan 8.310 nan 0.000 0.577 267 S N -1.047 114.734 115.700 0.135 0.000 2.608 267 S HA 0.566 5.036 4.470 -0.000 0.000 0.285 267 S C -1.463 173.120 174.600 -0.029 0.000 1.108 267 S CA -0.622 57.566 58.200 -0.019 0.000 0.858 267 S CB 0.814 63.776 63.200 -0.398 0.000 1.077 267 S HN 1.262 nan 8.310 nan 0.000 0.450 268 E N 0.843 121.019 120.200 -0.041 0.000 2.429 268 E HA 0.434 4.784 4.350 -0.000 0.000 0.280 268 E C -1.557 175.023 176.600 -0.033 0.000 1.068 268 E CA -1.295 55.082 56.400 -0.038 0.000 0.837 268 E CB 0.853 30.560 29.700 0.010 0.000 1.357 268 E HN 0.482 nan 8.360 nan 0.000 0.455 269 K N 1.197 121.591 120.400 -0.009 0.000 2.451 269 K HA 0.231 4.551 4.320 -0.000 0.000 0.280 269 K C -1.230 175.400 176.600 0.050 0.000 1.020 269 K CA 0.065 56.365 56.287 0.022 0.000 1.008 269 K CB 0.819 33.329 32.500 0.016 0.000 0.917 269 K HN 0.402 nan 8.250 nan 0.000 0.478 270 V N 4.331 124.307 119.914 0.104 0.000 2.808 270 V HA 0.104 4.224 4.120 -0.000 0.000 0.308 270 V C 0.179 176.405 176.094 0.221 0.000 1.099 270 V CA -0.655 61.727 62.300 0.137 0.000 0.920 270 V CB 2.023 33.918 31.823 0.120 0.000 1.014 270 V HN 0.795 nan 8.190 nan 0.000 0.425 271 D N 2.706 123.206 120.400 0.165 0.000 2.301 271 D HA 0.337 4.977 4.640 -0.000 0.000 0.206 271 D C 0.462 176.918 176.300 0.260 0.000 0.979 271 D CA 1.020 55.117 54.000 0.162 0.000 0.874 271 D CB 1.261 42.133 40.800 0.120 0.000 0.968 271 D HN 0.636 nan 8.370 nan 0.000 0.510 272 A N 0.455 123.424 122.820 0.247 0.000 2.547 272 A HA 0.620 4.940 4.320 -0.000 0.000 0.297 272 A C -1.310 176.254 177.584 -0.034 0.000 1.056 272 A CA -0.596 51.558 52.037 0.194 0.000 0.688 272 A CB 1.290 20.431 19.000 0.234 0.000 1.282 272 A HN 0.000 nan 8.150 nan 0.000 0.400 273 I N 2.143 122.627 120.570 -0.144 0.000 2.433 273 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 273 I C -0.837 175.118 176.117 -0.270 0.000 1.001 273 I CA -0.436 60.683 61.300 -0.301 0.000 1.119 273 I CB 1.870 39.565 38.000 -0.508 0.000 1.289 273 I HN 0.492 nan 8.210 nan 0.000 0.438 274 I N 6.818 127.212 120.570 -0.293 0.000 2.382 274 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 274 I C -0.430 175.534 176.117 -0.255 0.000 1.007 274 I CA -0.551 60.583 61.300 -0.277 0.000 1.142 274 I CB 1.464 39.232 38.000 -0.386 0.000 1.289 274 I HN 0.343 nan 8.210 nan 0.000 0.453 275 L N 6.288 127.385 121.223 -0.209 0.000 2.407 275 L HA 0.177 4.517 4.340 -0.000 0.000 0.282 275 L C -0.116 176.511 176.870 -0.404 0.000 1.110 275 L CA -0.147 54.584 54.840 -0.181 0.000 0.863 275 L CB 0.341 42.394 42.059 -0.010 0.000 1.207 275 L HN 0.715 nan 8.230 nan 0.000 0.454 276 C N 1.604 120.744 119.300 -0.266 0.000 2.541 276 C HA 0.178 4.638 4.460 -0.000 0.000 0.405 276 C C 1.582 176.519 174.990 -0.088 0.000 1.345 276 C CA -0.403 58.464 59.018 -0.253 0.000 1.677 276 C CB -1.389 26.260 27.740 -0.152 0.000 2.361 276 C HN 0.856 nan 8.230 nan 0.000 0.583 277 T N -2.135 112.387 114.554 -0.054 0.000 3.176 277 T HA 0.502 4.852 4.350 -0.000 0.000 0.263 277 T C 1.002 175.880 174.700 0.297 0.000 1.021 277 T CA 0.557 62.763 62.100 0.178 0.000 0.905 277 T CB 0.283 69.280 68.868 0.215 0.000 1.057 277 T HN 1.001 nan 8.240 nan 0.000 0.558 278 G N 1.003 109.903 108.800 0.167 0.000 2.632 278 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.224 278 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.224 278 G C -1.087 173.754 174.900 -0.099 0.000 1.341 278 G CA -0.740 44.459 45.100 0.165 0.000 0.880 278 G HN 0.459 nan 8.290 nan 0.000 0.566 279 Y N -0.720 119.783 120.300 0.339 0.000 2.605 279 Y HA 0.689 5.239 4.550 -0.000 0.000 0.343 279 Y C 0.845 176.844 175.900 0.164 0.000 1.036 279 Y CA -0.531 57.703 58.100 0.222 0.000 1.065 279 Y CB 1.772 40.374 38.460 0.238 0.000 1.288 279 Y HN 0.800 nan 8.280 nan 0.000 0.481 280 I N -1.559 119.151 120.570 0.233 0.000 2.493 280 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 280 I C -0.923 175.241 176.117 0.078 0.000 0.998 280 I CA -1.031 60.362 61.300 0.154 0.000 1.137 280 I CB 1.459 39.515 38.000 0.093 0.000 1.310 280 I HN 0.523 nan 8.210 nan 0.000 0.445 281 H N 3.654 122.718 119.070 -0.010 0.000 3.026 281 H HA 0.255 4.811 4.556 -0.000 0.000 0.289 281 H C -0.965 174.208 175.328 -0.259 0.000 1.022 281 H CA 0.894 56.843 56.048 -0.166 0.000 1.477 281 H CB -0.173 29.550 29.762 -0.065 0.000 1.510 281 H HN 0.580 nan 8.280 nan 0.000 0.535 282 H N 3.572 122.251 119.070 -0.652 0.000 3.018 282 H HA 0.263 4.819 4.556 -0.000 0.000 0.334 282 H C -1.680 173.206 175.328 -0.736 0.000 0.983 282 H CA -1.069 54.696 56.048 -0.471 0.000 1.363 282 H CB 0.108 29.733 29.762 -0.229 0.000 1.668 282 H HN 0.445 nan 8.280 nan 0.000 0.513 283 F N 7.132 126.768 119.950 -0.524 0.000 2.564 283 F HA 0.299 4.826 4.527 -0.000 0.000 0.361 283 F C -1.752 173.496 175.800 -0.919 0.000 1.161 283 F CA -2.008 55.509 58.000 -0.806 0.000 1.198 283 F CB 1.562 40.117 39.000 -0.742 0.000 1.424 283 F HN 0.475 nan 8.300 nan 0.000 0.517 284 P HA -0.137 nan 4.420 nan 0.000 0.239 284 P C 0.763 177.959 177.300 -0.173 0.000 1.184 284 P CA 1.001 63.878 63.100 -0.373 0.000 0.760 284 P CB -0.334 31.253 31.700 -0.188 0.000 0.884 285 F N -2.917 117.017 119.950 -0.027 0.000 2.664 285 F HA 0.437 4.964 4.527 -0.000 0.000 0.303 285 F C 0.179 176.041 175.800 0.103 0.000 1.092 285 F CA -0.960 57.051 58.000 0.018 0.000 1.305 285 F CB -0.412 38.610 39.000 0.037 0.000 1.054 285 F HN -0.327 nan 8.300 nan 0.000 0.565 286 L N 1.621 122.714 121.223 -0.216 0.000 2.342 286 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 286 L C -0.458 176.373 176.870 -0.064 0.000 1.008 286 L CA -1.082 53.687 54.840 -0.119 0.000 0.818 286 L CB 1.257 43.090 42.059 -0.378 0.000 1.296 286 L HN -0.001 nan 8.230 nan 0.000 0.427 287 N N 0.547 119.260 118.700 0.022 0.000 2.448 287 N HA 0.203 4.943 4.740 -0.000 0.000 0.274 287 N C 0.379 175.875 175.510 -0.024 0.000 1.239 287 N CA -0.565 52.499 53.050 0.024 0.000 0.982 287 N CB 0.520 39.070 38.487 0.105 0.000 1.199 287 N HN 0.421 nan 8.380 nan 0.000 0.576 288 D N -0.120 120.289 120.400 0.015 0.000 2.218 288 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 288 D C 1.128 177.478 176.300 0.084 0.000 0.976 288 D CA 0.867 54.888 54.000 0.035 0.000 0.853 288 D CB -0.171 40.656 40.800 0.046 0.000 0.939 288 D HN 0.591 nan 8.370 nan 0.000 0.481 289 D N 0.368 120.816 120.400 0.080 0.000 2.182 289 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 289 D C 1.873 178.300 176.300 0.212 0.000 0.986 289 D CA 0.790 54.873 54.000 0.138 0.000 0.847 289 D CB -0.415 40.450 40.800 0.108 0.000 0.942 289 D HN 0.299 nan 8.370 nan 0.000 0.467 290 L N -1.026 120.130 121.223 -0.111 0.000 2.575 290 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 290 L C 1.441 177.631 176.870 -1.134 0.000 1.075 290 L CA -0.439 53.964 54.840 -0.729 0.000 0.867 290 L CB 0.297 41.809 42.059 -0.911 0.000 1.097 290 L HN -0.184 nan 8.230 nan 0.000 0.485 291 R N 1.959 122.119 120.500 -0.566 0.000 2.343 291 R HA 0.144 4.484 4.340 -0.000 0.000 0.326 291 R C -0.410 175.613 176.300 -0.462 0.000 1.055 291 R CA -0.446 55.361 56.100 -0.489 0.000 0.961 291 R CB 0.456 30.643 30.300 -0.189 0.000 0.978 291 R HN -0.056 nan 8.270 nan 0.000 0.443 292 L N 5.739 126.541 121.223 -0.702 0.000 2.462 292 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 292 L C -1.042 175.795 176.870 -0.055 0.000 1.166 292 L CA 0.508 55.087 54.840 -0.434 0.000 0.880 292 L CB 1.173 42.692 42.059 -0.899 0.000 1.142 292 L HN 0.339 nan 8.230 nan 0.000 0.473 293 V N 5.470 125.384 119.914 0.000 0.000 2.376 293 V HA 0.654 4.774 4.120 -0.000 0.000 0.287 293 V C 0.058 176.103 176.094 -0.082 0.000 1.015 293 V CA -0.279 62.024 62.300 0.004 0.000 0.834 293 V CB 1.163 33.009 31.823 0.039 0.000 1.001 293 V HN 0.935 nan 8.190 nan 0.000 0.428 294 T N 3.842 118.292 114.554 -0.173 0.000 2.840 294 T HA 0.372 4.722 4.350 -0.000 0.000 0.317 294 T C -1.248 173.318 174.700 -0.223 0.000 1.401 294 T CA -0.725 61.227 62.100 -0.248 0.000 1.028 294 T CB 1.676 70.302 68.868 -0.403 0.000 1.317 294 T HN 0.782 nan 8.240 nan 0.000 0.495 295 N N 2.132 120.758 118.700 -0.124 0.000 2.476 295 N HA 0.256 4.996 4.740 -0.000 0.000 0.275 295 N C -0.350 175.161 175.510 0.001 0.000 1.190 295 N CA -0.551 52.484 53.050 -0.024 0.000 0.977 295 N CB 0.264 38.749 38.487 -0.003 0.000 1.200 295 N HN 0.573 nan 8.380 nan 0.000 0.515 296 N N -0.021 118.784 118.700 0.174 0.000 2.434 296 N HA 0.023 4.763 4.740 -0.000 0.000 0.268 296 N C -0.574 175.061 175.510 0.208 0.000 1.256 296 N CA 0.072 53.291 53.050 0.280 0.000 0.914 296 N CB -0.026 38.712 38.487 0.418 0.000 1.088 296 N HN 0.701 nan 8.380 nan 0.000 0.478 297 R N 1.854 122.460 120.500 0.176 0.000 2.728 297 R HA 0.240 4.580 4.340 -0.000 0.000 0.274 297 R C -0.055 176.381 176.300 0.226 0.000 1.030 297 R CA -0.870 55.342 56.100 0.186 0.000 0.876 297 R CB 0.139 30.511 30.300 0.121 0.000 1.259 297 R HN 0.243 nan 8.270 nan 0.000 0.468 298 L N -0.404 120.991 121.223 0.286 0.000 2.201 298 L HA 0.099 4.439 4.340 -0.000 0.000 0.212 298 L C 0.548 177.687 176.870 0.449 0.000 1.105 298 L CA 1.127 56.206 54.840 0.398 0.000 0.775 298 L CB -0.021 42.296 42.059 0.430 0.000 0.913 298 L HN 0.452 nan 8.230 nan 0.000 0.440 299 W N 1.875 123.245 121.300 0.116 0.000 2.237 299 W HA 0.298 4.958 4.660 -0.000 0.000 0.289 299 W C -2.725 173.805 176.519 0.019 0.000 0.988 299 W CA -1.971 55.419 57.345 0.075 0.000 1.671 299 W CB 1.078 30.648 29.460 0.185 0.000 1.746 299 W HN -0.172 nan 8.180 nan 0.000 0.380 300 P HA -0.021 nan 4.420 nan 0.000 0.268 300 P C -0.172 176.854 177.300 -0.455 0.000 1.205 300 P CA 0.044 62.940 63.100 -0.341 0.000 0.771 300 P CB 1.020 32.497 31.700 -0.371 0.000 0.858 301 L N 3.293 124.396 121.223 -0.200 0.000 2.439 301 L HA 0.312 4.652 4.340 -0.000 0.000 0.259 301 L C 0.989 177.788 176.870 -0.118 0.000 1.129 301 L CA 0.407 55.188 54.840 -0.099 0.000 0.803 301 L CB -0.479 41.585 42.059 0.009 0.000 1.161 301 L HN 0.471 nan 8.230 nan 0.000 0.462 302 N N 0.487 119.134 118.700 -0.087 0.000 2.967 302 N HA -0.183 4.557 4.740 -0.000 0.000 0.241 302 N C -1.339 174.106 175.510 -0.108 0.000 0.983 302 N CA 1.051 53.996 53.050 -0.175 0.000 0.918 302 N CB -1.234 37.073 38.487 -0.301 0.000 1.109 302 N HN 0.413 nan 8.380 nan 0.000 0.567 303 L N 1.146 122.332 121.223 -0.062 0.000 2.345 303 L HA 0.375 4.715 4.340 -0.000 0.000 0.274 303 L C -0.226 176.674 176.870 0.051 0.000 0.999 303 L CA -0.970 53.878 54.840 0.014 0.000 0.849 303 L CB 0.911 42.901 42.059 -0.115 0.000 1.220 303 L HN 0.096 nan 8.230 nan 0.000 0.422 304 Y N 5.412 125.754 120.300 0.069 0.000 2.465 304 Y HA 0.039 4.589 4.550 -0.000 0.000 0.331 304 Y C 0.904 176.888 175.900 0.141 0.000 1.102 304 Y CA -0.299 57.881 58.100 0.133 0.000 1.358 304 Y CB 0.430 38.979 38.460 0.147 0.000 1.213 304 Y HN 0.507 nan 8.280 nan 0.000 0.525 305 K N 4.095 124.187 120.400 -0.513 0.000 3.048 305 K HA -0.239 4.081 4.320 -0.000 0.000 0.274 305 K C 0.931 177.478 176.600 -0.088 0.000 1.098 305 K CA 1.087 57.127 56.287 -0.411 0.000 0.807 305 K CB -2.025 29.980 32.500 -0.825 0.000 1.217 305 K HN 1.436 nan 8.250 nan 0.000 0.477 306 G N -1.404 107.241 108.800 -0.258 0.000 2.162 306 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 306 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 306 G C 0.523 175.385 174.900 -0.063 0.000 0.976 306 G CA 1.005 45.810 45.100 -0.490 0.000 0.655 306 G HN 0.762 nan 8.290 nan 0.000 0.533 307 V N -1.211 118.780 119.914 0.128 0.000 3.221 307 V HA 0.379 4.499 4.120 -0.000 0.000 0.254 307 V C 0.756 177.114 176.094 0.439 0.000 1.586 307 V CA 1.110 63.602 62.300 0.321 0.000 1.074 307 V CB 0.916 32.971 31.823 0.386 0.000 0.912 307 V HN 0.473 nan 8.190 nan 0.000 0.426 308 V N 2.363 122.527 119.914 0.417 0.000 2.461 308 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 308 V C -0.008 176.264 176.094 0.295 0.000 1.047 308 V CA -0.546 61.930 62.300 0.294 0.000 0.955 308 V CB 1.044 33.090 31.823 0.370 0.000 0.988 308 V HN 0.595 nan 8.190 nan 0.000 0.471 309 W N 4.905 126.228 121.300 0.038 0.000 2.529 309 W HA 0.118 4.778 4.660 -0.000 0.000 0.319 309 W C 0.859 177.389 176.519 0.020 0.000 1.362 309 W CA -0.360 57.040 57.345 0.091 0.000 1.348 309 W CB 0.557 30.107 29.460 0.149 0.000 1.403 309 W HN 0.823 nan 8.180 nan 0.000 0.519 310 E N 2.286 122.263 120.200 -0.371 0.000 2.209 310 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 310 E C 1.122 177.468 176.600 -0.424 0.000 0.993 310 E CA 1.449 57.645 56.400 -0.340 0.000 0.819 310 E CB 0.268 29.798 29.700 -0.283 0.000 0.745 310 E HN 0.455 nan 8.360 nan 0.000 0.477 311 D N -0.265 119.680 120.400 -0.757 0.000 2.323 311 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 311 D C 0.245 176.418 176.300 -0.211 0.000 0.973 311 D CA 0.589 54.315 54.000 -0.458 0.000 0.874 311 D CB 0.229 40.757 40.800 -0.454 0.000 0.930 311 D HN -0.023 nan 8.370 nan 0.000 0.521 312 N N -0.085 118.550 118.700 -0.109 0.000 2.839 312 N HA 0.068 4.808 4.740 -0.000 0.000 0.230 312 N C -2.593 172.954 175.510 0.063 0.000 1.388 312 N CA -1.103 51.940 53.050 -0.011 0.000 0.747 312 N CB 1.466 39.940 38.487 -0.021 0.000 1.411 312 N HN -0.225 nan 8.380 nan 0.000 0.556 313 P HA 0.024 nan 4.420 nan 0.000 0.251 313 P C 0.337 177.587 177.300 -0.083 0.000 1.251 313 P CA 0.582 63.652 63.100 -0.050 0.000 0.763 313 P CB 0.212 31.910 31.700 -0.004 0.000 1.067 314 K N -1.469 118.963 120.400 0.053 0.000 2.374 314 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 314 K C 0.084 176.807 176.600 0.205 0.000 1.023 314 K CA -0.145 56.304 56.287 0.271 0.000 1.103 314 K CB 0.054 32.703 32.500 0.250 0.000 0.848 314 K HN 0.096 nan 8.250 nan 0.000 0.528 315 F N 0.501 120.304 119.950 -0.245 0.000 2.469 315 F HA 0.436 4.963 4.527 0.000 0.000 0.332 315 F C -0.843 174.628 175.800 -0.549 0.000 1.103 315 F CA -1.012 56.774 58.000 -0.357 0.000 0.979 315 F CB 0.852 39.681 39.000 -0.284 0.000 1.137 315 F HN -0.243 nan 8.300 nan 0.000 0.463 316 F N 4.179 123.870 119.950 -0.431 0.000 2.577 316 F HA 0.507 5.034 4.527 -0.000 0.000 0.318 316 F C -1.362 174.214 175.800 -0.374 0.000 1.065 316 F CA -1.028 56.867 58.000 -0.175 0.000 0.929 316 F CB 1.652 40.576 39.000 -0.127 0.000 1.237 316 F HN 0.263 nan 8.300 nan 0.000 0.468 317 Y N 2.877 123.286 120.300 0.182 0.000 2.376 317 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 317 Y C -0.565 175.415 175.900 0.133 0.000 0.965 317 Y CA -1.003 57.158 58.100 0.101 0.000 1.078 317 Y CB 1.564 40.081 38.460 0.095 0.000 1.193 317 Y HN 0.207 nan 8.280 nan 0.000 0.452 318 I N 2.516 123.231 120.570 0.243 0.000 2.404 318 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 318 I C 0.849 177.071 176.117 0.176 0.000 0.992 318 I CA -0.732 60.685 61.300 0.194 0.000 1.149 318 I CB 0.985 39.041 38.000 0.093 0.000 1.315 318 I HN 0.891 nan 8.210 nan 0.000 0.446 319 G N 6.163 115.125 108.800 0.269 0.000 2.295 319 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.287 319 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.287 319 G C 0.622 175.729 174.900 0.345 0.000 1.055 319 G CA -0.065 45.237 45.100 0.337 0.000 0.922 319 G HN 0.490 nan 8.290 nan 0.000 0.503 320 M N -1.180 118.573 119.600 0.255 0.000 2.441 320 M HA 0.174 4.654 4.480 -0.000 0.000 0.244 320 M C 1.366 177.621 176.300 -0.076 0.000 1.122 320 M CA 0.663 56.023 55.300 0.100 0.000 1.041 320 M CB -0.165 32.483 32.600 0.080 0.000 1.438 320 M HN 0.425 nan 8.290 nan 0.000 0.484 321 Q N 1.135 121.008 119.800 0.122 0.000 2.492 321 Q HA 0.060 4.400 4.340 -0.000 0.000 0.238 321 Q C -0.016 176.203 176.000 0.365 0.000 1.045 321 Q CA 0.305 56.209 55.803 0.169 0.000 0.934 321 Q CB 0.296 29.173 28.738 0.231 0.000 1.276 321 Q HN 0.049 nan 8.270 nan 0.000 0.521 322 D N 0.445 121.074 120.400 0.381 0.000 2.400 322 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 322 D C -0.920 175.658 176.300 0.462 0.000 1.157 322 D CA 0.230 54.529 54.000 0.498 0.000 0.889 322 D CB 0.637 41.682 40.800 0.409 0.000 1.199 322 D HN 0.287 nan 8.370 nan 0.000 0.436 323 Q N 2.352 122.383 119.800 0.384 0.000 2.381 323 Q HA 0.274 4.614 4.340 -0.000 0.000 0.263 323 Q C -0.246 175.781 176.000 0.044 0.000 1.030 323 Q CA -0.601 55.388 55.803 0.308 0.000 0.772 323 Q CB 1.444 30.415 28.738 0.388 0.000 1.232 323 Q HN 0.617 nan 8.270 nan 0.000 0.476 324 W N 0.812 122.226 121.300 0.190 0.000 2.916 324 W HA 0.110 4.770 4.660 -0.000 0.000 0.289 324 W C 0.129 176.622 176.519 -0.042 0.000 1.036 324 W CA 0.041 57.360 57.345 -0.044 0.000 1.776 324 W CB -0.051 29.322 29.460 -0.144 0.000 1.176 324 W HN 0.505 nan 8.180 nan 0.000 0.534 325 Y N 1.775 122.254 120.300 0.298 0.000 2.607 325 Y HA 0.045 4.595 4.550 -0.000 0.000 0.348 325 Y C 1.529 177.458 175.900 0.047 0.000 1.261 325 Y CA 0.907 59.164 58.100 0.263 0.000 1.480 325 Y CB 0.474 39.087 38.460 0.255 0.000 1.358 325 Y HN -0.007 nan 8.280 nan 0.000 0.630 326 S N -0.496 115.194 115.700 -0.017 0.000 5.058 326 S HA 0.071 4.541 4.470 -0.000 0.000 0.145 326 S C 1.246 175.322 174.600 -0.873 0.000 1.005 326 S CA -0.196 57.734 58.200 -0.450 0.000 1.316 326 S CB -0.235 62.849 63.200 -0.194 0.000 2.001 326 S HN 0.340 nan 8.310 nan 0.000 0.729 327 F N 5.097 124.781 119.950 -0.442 0.000 2.091 327 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 327 F C 2.308 178.044 175.800 -0.107 0.000 1.103 327 F CA 1.730 59.611 58.000 -0.198 0.000 1.228 327 F CB -1.563 37.320 39.000 -0.196 0.000 0.984 327 F HN 0.607 nan 8.300 nan 0.000 0.477 328 N N -0.296 118.452 118.700 0.082 0.000 2.463 328 N HA -0.108 4.632 4.740 -0.000 0.000 0.181 328 N C 1.522 177.032 175.510 -0.001 0.000 1.078 328 N CA 0.746 53.842 53.050 0.077 0.000 0.902 328 N CB -0.864 37.628 38.487 0.009 0.000 0.970 328 N HN 0.361 nan 8.380 nan 0.000 0.451 329 M N -0.212 119.365 119.600 -0.038 0.000 2.077 329 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 329 M C 0.921 177.266 176.300 0.074 0.000 1.070 329 M CA 1.577 56.852 55.300 -0.041 0.000 1.125 329 M CB -0.118 32.494 32.600 0.019 0.000 1.339 329 M HN -0.000 nan 8.290 nan 0.000 0.409 330 F N 1.293 121.365 119.950 0.203 0.000 2.087 330 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 330 F C 2.089 177.960 175.800 0.118 0.000 1.100 330 F CA 1.317 59.431 58.000 0.189 0.000 1.226 330 F CB -1.915 37.234 39.000 0.249 0.000 0.983 330 F HN 0.248 nan 8.300 nan 0.000 0.479 331 D N 0.239 120.776 120.400 0.229 0.000 2.092 331 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 331 D C 2.400 178.579 176.300 -0.202 0.000 0.994 331 D CA 1.741 55.764 54.000 0.039 0.000 0.828 331 D CB -0.795 39.825 40.800 -0.301 0.000 0.963 331 D HN 0.223 nan 8.370 nan 0.000 0.450 332 A N 0.564 123.113 122.820 -0.452 0.000 1.940 332 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 332 A C 2.117 179.656 177.584 -0.076 0.000 1.176 332 A CA 1.647 53.437 52.037 -0.410 0.000 0.631 332 A CB -0.568 18.203 19.000 -0.381 0.000 0.814 332 A HN 0.267 nan 8.150 nan 0.000 0.446 333 Q N -0.863 118.959 119.800 0.035 0.000 2.020 333 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 333 Q C 2.521 178.630 176.000 0.183 0.000 0.974 333 Q CA 1.268 57.162 55.803 0.151 0.000 0.829 333 Q CB -0.366 28.514 28.738 0.236 0.000 0.894 333 Q HN 0.662 nan 8.270 nan 0.000 0.433 334 A N 0.686 123.612 122.820 0.177 0.000 1.902 334 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 334 A C 1.776 179.348 177.584 -0.020 0.000 1.181 334 A CA 0.937 53.012 52.037 0.064 0.000 0.623 334 A CB -1.040 18.015 19.000 0.092 0.000 0.818 334 A HN 0.541 nan 8.150 nan 0.000 0.443 335 W N -1.392 119.816 121.300 -0.155 0.000 2.338 335 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 335 W C 2.242 178.678 176.519 -0.139 0.000 1.212 335 W CA 1.712 58.965 57.345 -0.154 0.000 1.264 335 W CB -0.606 28.823 29.460 -0.050 0.000 1.142 335 W HN 0.602 nan 8.180 nan 0.000 0.512 336 Y N 1.185 121.528 120.300 0.071 0.000 2.145 336 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 336 Y C 2.454 178.309 175.900 -0.075 0.000 1.145 336 Y CA 2.600 60.705 58.100 0.008 0.000 1.148 336 Y CB -0.942 37.526 38.460 0.013 0.000 0.981 336 Y HN -0.122 nan 8.280 nan 0.000 0.507 337 A N 1.046 123.734 122.820 -0.220 0.000 1.908 337 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 337 A C 2.450 179.620 177.584 -0.690 0.000 1.181 337 A CA 1.974 53.692 52.037 -0.531 0.000 0.627 337 A CB -0.956 17.727 19.000 -0.530 0.000 0.818 337 A HN 0.580 nan 8.150 nan 0.000 0.445 338 R N -0.400 119.709 120.500 -0.652 0.000 2.083 338 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 338 R C 1.355 177.317 176.300 -0.563 0.000 1.137 338 R CA 2.127 57.711 56.100 -0.861 0.000 0.951 338 R CB -0.489 29.091 30.300 -1.200 0.000 0.851 338 R HN 0.427 nan 8.270 nan 0.000 0.434 339 D N -0.084 120.059 120.400 -0.430 0.000 2.178 339 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 339 D C 1.953 178.086 176.300 -0.279 0.000 0.974 339 D CA 0.834 54.663 54.000 -0.285 0.000 0.841 339 D CB -0.021 40.685 40.800 -0.156 0.000 0.953 339 D HN 0.087 nan 8.370 nan 0.000 0.478 340 V N 0.958 120.632 119.914 -0.400 0.000 2.261 340 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 340 V C 2.494 178.468 176.094 -0.200 0.000 1.047 340 V CA 1.170 63.314 62.300 -0.259 0.000 1.015 340 V CB -0.377 31.320 31.823 -0.209 0.000 0.642 340 V HN 0.174 nan 8.190 nan 0.000 0.446 341 I N -0.617 119.724 120.570 -0.382 0.000 2.194 341 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 341 I C 2.320 178.239 176.117 -0.330 0.000 1.093 341 I CA 1.932 62.896 61.300 -0.560 0.000 1.355 341 I CB -0.260 37.348 38.000 -0.652 0.000 1.046 341 I HN 0.279 nan 8.210 nan 0.000 0.413 342 M N -0.130 119.346 119.600 -0.206 0.000 2.659 342 M HA 0.081 4.561 4.480 -0.000 0.000 0.243 342 M C 1.461 177.727 176.300 -0.055 0.000 1.111 342 M CA 0.862 56.103 55.300 -0.099 0.000 1.070 342 M CB 0.048 32.595 32.600 -0.088 0.000 1.525 342 M HN 0.506 nan 8.290 nan 0.000 0.517 343 G N 0.866 109.636 108.800 -0.050 0.000 2.159 343 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 343 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 343 G C 0.933 175.831 174.900 -0.003 0.000 0.977 343 G CA 0.476 45.576 45.100 -0.000 0.000 0.652 343 G HN 0.480 nan 8.290 nan 0.000 0.531 344 R N -0.704 119.778 120.500 -0.029 0.000 2.193 344 R HA 0.304 4.644 4.340 -0.000 0.000 0.213 344 R C 0.779 177.086 176.300 0.012 0.000 1.055 344 R CA 0.753 56.846 56.100 -0.010 0.000 0.995 344 R CB 0.119 30.404 30.300 -0.026 0.000 0.893 344 R HN 0.429 nan 8.270 nan 0.000 0.459 345 L N 2.126 123.349 121.223 0.001 0.000 2.462 345 L HA 0.373 4.713 4.340 -0.000 0.000 0.255 345 L C -2.476 174.438 176.870 0.073 0.000 1.076 345 L CA -2.181 52.689 54.840 0.050 0.000 0.920 345 L CB 1.772 43.856 42.059 0.042 0.000 1.214 345 L HN -0.172 nan 8.230 nan 0.000 0.472 346 P HA 0.134 nan 4.420 nan 0.000 0.271 346 P C -0.529 176.846 177.300 0.124 0.000 1.216 346 P CA -0.507 62.649 63.100 0.094 0.000 0.776 346 P CB 0.701 32.447 31.700 0.077 0.000 0.881 347 L N 4.923 126.218 121.223 0.120 0.000 2.426 347 L HA 0.320 4.660 4.340 -0.000 0.000 0.271 347 L C -1.268 175.616 176.870 0.024 0.000 1.169 347 L CA -1.570 53.331 54.840 0.102 0.000 0.836 347 L CB -1.134 40.971 42.059 0.077 0.000 1.112 347 L HN 0.423 nan 8.230 nan 0.000 0.465 348 P HA 0.223 nan 4.420 nan 0.000 0.286 348 P C -0.461 176.781 177.300 -0.096 0.000 1.293 348 P CA -0.539 62.526 63.100 -0.059 0.000 0.770 348 P CB 0.276 31.934 31.700 -0.070 0.000 1.206 349 S N -1.202 114.458 115.700 -0.066 0.000 2.608 349 S HA 0.090 4.560 4.470 -0.000 0.000 0.261 349 S C 1.286 175.828 174.600 -0.097 0.000 1.314 349 S CA -0.293 57.871 58.200 -0.060 0.000 0.992 349 S CB 0.486 63.667 63.200 -0.032 0.000 0.935 349 S HN 0.521 nan 8.310 nan 0.000 0.564 350 K N 0.504 120.856 120.400 -0.080 0.000 2.097 350 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 350 K C 2.034 178.590 176.600 -0.073 0.000 1.049 350 K CA 1.652 57.884 56.287 -0.092 0.000 0.933 350 K CB -0.254 32.200 32.500 -0.078 0.000 0.717 350 K HN 0.772 nan 8.250 nan 0.000 0.442 351 E N 0.294 120.465 120.200 -0.048 0.000 2.077 351 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 351 E C 1.849 178.442 176.600 -0.012 0.000 0.989 351 E CA 1.409 57.794 56.400 -0.024 0.000 0.800 351 E CB 0.091 29.783 29.700 -0.014 0.000 0.746 351 E HN 0.407 nan 8.360 nan 0.000 0.452 352 E N 0.287 120.471 120.200 -0.026 0.000 2.106 352 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 352 E C 2.113 178.715 176.600 0.003 0.000 0.984 352 E CA 0.945 57.343 56.400 -0.003 0.000 0.806 352 E CB -0.042 29.654 29.700 -0.008 0.000 0.750 352 E HN 0.262 nan 8.360 nan 0.000 0.458 353 M N 0.646 120.175 119.600 -0.120 0.000 2.065 353 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 353 M C 2.303 178.684 176.300 0.135 0.000 1.069 353 M CA 1.522 56.748 55.300 -0.124 0.000 1.110 353 M CB -0.285 32.126 32.600 -0.315 0.000 1.328 353 M HN -0.116 nan 8.290 nan 0.000 0.405 354 K N 0.568 121.003 120.400 0.058 0.000 2.044 354 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 354 K C 1.977 178.650 176.600 0.122 0.000 1.049 354 K CA 1.981 58.317 56.287 0.082 0.000 0.927 354 K CB -0.594 31.921 32.500 0.024 0.000 0.713 354 K HN 0.373 nan 8.250 nan 0.000 0.443 355 A N 0.663 123.543 122.820 0.100 0.000 1.883 355 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 355 A C 2.008 179.684 177.584 0.154 0.000 1.186 355 A CA 2.292 54.389 52.037 0.101 0.000 0.624 355 A CB -0.937 18.105 19.000 0.070 0.000 0.822 355 A HN 0.493 nan 8.150 nan 0.000 0.444 356 D N -0.846 119.693 120.400 0.231 0.000 2.104 356 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 356 D C 2.123 178.671 176.300 0.414 0.000 0.994 356 D CA 1.703 55.906 54.000 0.338 0.000 0.830 356 D CB 0.017 41.116 40.800 0.499 0.000 0.959 356 D HN 0.353 nan 8.370 nan 0.000 0.452 357 S N -0.583 115.376 115.700 0.432 0.000 2.399 357 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 357 S C 1.815 176.661 174.600 0.411 0.000 1.022 357 S CA 0.906 59.431 58.200 0.542 0.000 0.983 357 S CB -0.294 63.195 63.200 0.482 0.000 0.803 357 S HN 0.364 nan 8.310 nan 0.000 0.480 358 M N 1.652 121.400 119.600 0.248 0.000 2.086 358 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 358 M C 2.161 178.505 176.300 0.073 0.000 1.067 358 M CA 1.685 57.077 55.300 0.152 0.000 1.116 358 M CB -0.416 32.243 32.600 0.098 0.000 1.348 358 M HN 0.327 nan 8.290 nan 0.000 0.407 359 A N -0.112 122.729 122.820 0.035 0.000 1.892 359 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 359 A C 1.704 179.127 177.584 -0.269 0.000 1.188 359 A CA 1.975 53.943 52.037 -0.114 0.000 0.631 359 A CB -1.651 17.261 19.000 -0.146 0.000 0.822 359 A HN 0.830 nan 8.150 nan 0.000 0.447 360 W N -0.490 120.607 121.300 -0.338 0.000 2.350 360 W HA -0.145 4.515 4.660 -0.000 0.000 0.289 360 W C 2.473 178.644 176.519 -0.580 0.000 1.215 360 W CA 1.766 58.675 57.345 -0.727 0.000 1.236 360 W CB -0.133 28.255 29.460 -1.786 0.000 1.130 360 W HN 0.388 nan 8.180 nan 0.000 0.541 361 R N 0.995 121.419 120.500 -0.126 0.000 2.093 361 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 361 R C 1.619 177.921 176.300 0.003 0.000 1.101 361 R CA 1.783 57.927 56.100 0.073 0.000 0.979 361 R CB -0.688 29.769 30.300 0.261 0.000 0.877 361 R HN 0.164 nan 8.270 nan 0.000 0.441 362 E N 0.192 120.370 120.200 -0.036 0.000 2.058 362 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 362 E C 1.711 178.255 176.600 -0.094 0.000 0.997 362 E CA 1.564 57.930 56.400 -0.058 0.000 0.801 362 E CB -0.081 29.579 29.700 -0.066 0.000 0.746 362 E HN 0.066 nan 8.360 nan 0.000 0.450 363 K N 1.289 121.610 120.400 -0.132 0.000 2.032 363 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 363 K C 1.943 178.417 176.600 -0.210 0.000 1.048 363 K CA 1.590 57.798 56.287 -0.132 0.000 0.927 363 K CB -0.166 32.271 32.500 -0.104 0.000 0.712 363 K HN 0.085 nan 8.250 nan 0.000 0.441 364 E N 0.118 120.153 120.200 -0.276 0.000 2.130 364 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 364 E C 1.801 178.264 176.600 -0.229 0.000 0.998 364 E CA 1.423 57.551 56.400 -0.454 0.000 0.806 364 E CB -0.113 29.467 29.700 -0.201 0.000 0.738 364 E HN 0.335 nan 8.360 nan 0.000 0.459 365 L N 0.228 121.381 121.223 -0.117 0.000 2.275 365 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 365 L C 2.508 179.330 176.870 -0.079 0.000 1.119 365 L CA 0.996 55.794 54.840 -0.070 0.000 0.790 365 L CB -0.246 41.793 42.059 -0.034 0.000 0.919 365 L HN 0.097 nan 8.230 nan 0.000 0.443 366 T N 0.150 114.643 114.554 -0.102 0.000 2.929 366 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 366 T C 0.708 175.348 174.700 -0.100 0.000 1.085 366 T CA 0.560 62.603 62.100 -0.094 0.000 1.125 366 T CB -0.150 68.657 68.868 -0.101 0.000 0.874 366 T HN -0.120 nan 8.240 nan 0.000 0.494 367 L N 1.613 122.758 121.223 -0.130 0.000 2.360 367 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 367 L C 1.051 177.868 176.870 -0.087 0.000 1.121 367 L CA 0.282 55.044 54.840 -0.131 0.000 0.845 367 L CB 0.952 42.900 42.059 -0.186 0.000 1.143 367 L HN -0.033 nan 8.230 nan 0.000 0.452 368 V N 0.261 120.124 119.914 -0.085 0.000 2.948 368 V HA 0.132 4.252 4.120 -0.000 0.000 0.234 368 V C 0.875 176.929 176.094 -0.067 0.000 1.205 368 V CA 0.709 62.972 62.300 -0.062 0.000 1.234 368 V CB 0.232 32.020 31.823 -0.057 0.000 1.020 368 V HN 0.828 nan 8.190 nan 0.000 0.491 369 T N -1.047 113.445 114.554 -0.103 0.000 2.909 369 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 369 T C 1.280 175.861 174.700 -0.199 0.000 1.002 369 T CA 0.185 62.210 62.100 -0.124 0.000 1.074 369 T CB 1.830 70.617 68.868 -0.135 0.000 0.984 369 T HN 0.342 nan 8.240 nan 0.000 0.495 370 A N 1.095 123.813 122.820 -0.171 0.000 1.958 370 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 370 A C 2.242 179.353 177.584 -0.787 0.000 1.178 370 A CA 2.231 54.083 52.037 -0.309 0.000 0.642 370 A CB -1.154 17.812 19.000 -0.056 0.000 0.816 370 A HN 1.049 nan 8.150 nan 0.000 0.453 371 E N -0.381 119.431 120.200 -0.646 0.000 2.077 371 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 371 E C 1.906 177.973 176.600 -0.888 0.000 0.989 371 E CA 1.361 57.175 56.400 -0.977 0.000 0.800 371 E CB -0.152 29.322 29.700 -0.376 0.000 0.746 371 E HN 0.764 nan 8.360 nan 0.000 0.452 372 E N -0.164 119.741 120.200 -0.492 0.000 2.153 372 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 372 E C 2.088 178.510 176.600 -0.296 0.000 0.988 372 E CA 1.142 57.358 56.400 -0.307 0.000 0.811 372 E CB -0.002 29.582 29.700 -0.193 0.000 0.746 372 E HN 0.373 nan 8.360 nan 0.000 0.466 373 M N -0.034 119.305 119.600 -0.435 0.000 2.064 373 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 373 M C 2.382 178.460 176.300 -0.369 0.000 1.073 373 M CA 1.534 56.631 55.300 -0.338 0.000 1.124 373 M CB -0.486 31.930 32.600 -0.307 0.000 1.326 373 M HN 0.252 nan 8.290 nan 0.000 0.410 374 Y N -0.680 119.195 120.300 -0.708 0.000 2.333 374 Y HA -0.051 4.499 4.550 -0.000 0.000 0.290 374 Y C 2.110 178.021 175.900 0.020 0.000 1.144 374 Y CA 1.254 59.080 58.100 -0.456 0.000 1.228 374 Y CB -2.203 35.780 38.460 -0.794 0.000 0.985 374 Y HN 0.097 nan 8.280 nan 0.000 0.542 375 T N 0.175 114.710 114.554 -0.031 0.000 2.867 375 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 375 T C 1.443 176.238 174.700 0.157 0.000 1.057 375 T CA 1.630 63.804 62.100 0.125 0.000 1.136 375 T CB -0.591 68.273 68.868 -0.008 0.000 0.874 375 T HN 0.651 nan 8.240 nan 0.000 0.466 376 Y N 1.531 121.843 120.300 0.020 0.000 2.184 376 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 376 Y C 2.709 178.746 175.900 0.228 0.000 1.129 376 Y CA 1.442 59.602 58.100 0.101 0.000 1.144 376 Y CB -0.286 38.214 38.460 0.066 0.000 0.995 376 Y HN 0.095 nan 8.280 nan 0.000 0.513 377 Q N -0.057 119.965 119.800 0.370 0.000 2.135 377 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 377 Q C 2.360 178.376 176.000 0.027 0.000 0.981 377 Q CA 1.917 57.908 55.803 0.313 0.000 0.856 377 Q CB -0.634 28.397 28.738 0.488 0.000 0.902 377 Q HN 0.664 nan 8.270 nan 0.000 0.425 378 G N 0.221 109.016 108.800 -0.008 0.000 2.422 378 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 378 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 378 G C 0.988 175.817 174.900 -0.119 0.000 1.146 378 G CA 0.949 45.931 45.100 -0.196 0.000 0.769 378 G HN 0.348 nan 8.290 nan 0.000 0.547 379 D N -0.554 119.836 120.400 -0.015 0.000 2.144 379 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 379 D C 1.930 178.286 176.300 0.093 0.000 0.978 379 D CA 0.774 54.784 54.000 0.015 0.000 0.833 379 D CB -0.193 40.611 40.800 0.007 0.000 0.961 379 D HN 0.385 nan 8.370 nan 0.000 0.470 380 Y N 1.651 121.897 120.300 -0.090 0.000 2.145 380 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 380 Y C 2.150 177.911 175.900 -0.231 0.000 1.145 380 Y CA 1.117 59.061 58.100 -0.260 0.000 1.148 380 Y CB -0.624 37.627 38.460 -0.349 0.000 0.981 380 Y HN -0.121 nan 8.280 nan 0.000 0.507 381 I N 0.165 120.455 120.570 -0.467 0.000 2.252 381 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 381 I C 2.491 178.383 176.117 -0.376 0.000 1.102 381 I CA 1.625 62.598 61.300 -0.545 0.000 1.385 381 I CB -0.512 37.214 38.000 -0.456 0.000 1.064 381 I HN 0.241 nan 8.210 nan 0.000 0.414 382 Q N 1.482 121.115 119.800 -0.279 0.000 2.045 382 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 382 Q C 1.964 177.875 176.000 -0.150 0.000 0.991 382 Q CA 2.222 57.903 55.803 -0.202 0.000 0.851 382 Q CB -0.531 28.123 28.738 -0.139 0.000 0.911 382 Q HN 0.439 nan 8.270 nan 0.000 0.418 383 N N -0.718 117.910 118.700 -0.120 0.000 2.149 383 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 383 N C 1.756 177.168 175.510 -0.164 0.000 1.019 383 N CA 1.433 54.434 53.050 -0.082 0.000 0.857 383 N CB -0.098 38.402 38.487 0.023 0.000 0.997 383 N HN 0.335 nan 8.380 nan 0.000 0.426 384 L N 1.276 122.318 121.223 -0.302 0.000 1.988 384 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 384 L C 2.602 179.397 176.870 -0.125 0.000 1.071 384 L CA 1.195 55.860 54.840 -0.291 0.000 0.744 384 L CB -0.619 41.178 42.059 -0.438 0.000 0.893 384 L HN 0.244 nan 8.230 nan 0.000 0.433 385 I N -2.724 117.767 120.570 -0.131 0.000 2.567 385 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 385 I C 1.385 177.513 176.117 0.018 0.000 1.184 385 I CA 1.366 62.652 61.300 -0.023 0.000 1.451 385 I CB -0.530 37.489 38.000 0.032 0.000 1.089 385 I HN 0.166 nan 8.210 nan 0.000 0.441 386 D N 1.187 121.577 120.400 -0.016 0.000 2.348 386 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 386 D C 2.008 178.334 176.300 0.043 0.000 0.970 386 D CA 1.125 55.130 54.000 0.008 0.000 0.889 386 D CB 0.043 40.839 40.800 -0.007 0.000 0.912 386 D HN 0.523 nan 8.370 nan 0.000 0.524 387 M N -0.492 119.146 119.600 0.064 0.000 2.414 387 M HA 0.060 4.540 4.480 -0.000 0.000 0.251 387 M C 0.664 177.048 176.300 0.141 0.000 1.116 387 M CA 0.323 55.690 55.300 0.112 0.000 1.056 387 M CB 0.663 33.357 32.600 0.156 0.000 1.388 387 M HN -0.090 nan 8.290 nan 0.000 0.487 388 T N -3.299 111.345 114.554 0.150 0.000 2.887 388 T HA 0.236 4.586 4.350 -0.000 0.000 0.292 388 T C 0.249 175.059 174.700 0.183 0.000 1.087 388 T CA -0.765 61.452 62.100 0.195 0.000 1.009 388 T CB 1.664 70.713 68.868 0.303 0.000 1.203 388 T HN 0.180 nan 8.240 nan 0.000 0.518 389 D N -0.394 120.140 120.400 0.222 0.000 2.378 389 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 389 D C 0.307 176.688 176.300 0.135 0.000 1.012 389 D CA -0.195 53.908 54.000 0.171 0.000 0.905 389 D CB -0.885 40.014 40.800 0.165 0.000 0.895 389 D HN 0.591 nan 8.370 nan 0.000 0.532 390 Y N 2.076 122.332 120.300 -0.073 0.000 2.805 390 Y HA 0.117 4.667 4.550 -0.000 0.000 0.331 390 Y C -1.899 173.889 175.900 -0.187 0.000 1.241 390 Y CA -1.826 56.000 58.100 -0.457 0.000 1.546 390 Y CB 0.212 38.235 38.460 -0.728 0.000 1.248 390 Y HN -0.098 nan 8.280 nan 0.000 0.559 391 P HA -0.028 nan 4.420 nan 0.000 0.261 391 P C -0.788 176.485 177.300 -0.045 0.000 1.183 391 P CA 0.194 63.125 63.100 -0.281 0.000 0.761 391 P CB 0.454 31.930 31.700 -0.372 0.000 0.785 392 S N 3.675 119.398 115.700 0.038 0.000 2.614 392 S HA 0.711 5.181 4.470 -0.000 0.000 0.265 392 S C -0.290 174.417 174.600 0.178 0.000 1.303 392 S CA -0.262 57.990 58.200 0.087 0.000 1.000 392 S CB -0.023 63.178 63.200 0.002 0.000 0.935 392 S HN 0.413 nan 8.310 nan 0.000 0.551 393 F N -1.462 118.500 119.950 0.021 0.000 2.711 393 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 393 F C -1.147 174.680 175.800 0.045 0.000 1.141 393 F CA -1.363 56.654 58.000 0.028 0.000 0.941 393 F CB 0.580 39.604 39.000 0.041 0.000 1.349 393 F HN 0.464 nan 8.300 nan 0.000 0.464 394 D N 1.812 122.299 120.400 0.145 0.000 2.402 394 D HA 0.280 4.920 4.640 -0.000 0.000 0.235 394 D C 0.863 177.175 176.300 0.020 0.000 1.226 394 D CA 0.327 54.349 54.000 0.037 0.000 0.918 394 D CB 0.556 41.412 40.800 0.093 0.000 1.043 394 D HN 0.650 nan 8.370 nan 0.000 0.506 395 I N 5.006 125.485 120.570 -0.151 0.000 2.233 395 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 395 I C -0.770 175.417 176.117 0.118 0.000 1.093 395 I CA 0.325 61.599 61.300 -0.044 0.000 1.380 395 I CB -0.602 37.280 38.000 -0.196 0.000 1.067 395 I HN 0.337 nan 8.210 nan 0.000 0.413 396 P HA -0.224 nan 4.420 nan 0.000 0.216 396 P C 1.376 178.744 177.300 0.114 0.000 1.153 396 P CA 1.933 65.092 63.100 0.099 0.000 0.858 396 P CB -0.049 31.686 31.700 0.057 0.000 0.789 397 A N -1.323 121.554 122.820 0.095 0.000 1.969 397 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 397 A C 2.144 179.776 177.584 0.080 0.000 1.169 397 A CA 2.083 54.173 52.037 0.088 0.000 0.635 397 A CB -1.712 17.336 19.000 0.081 0.000 0.810 397 A HN 0.167 nan 8.150 nan 0.000 0.445 398 T N 0.805 115.434 114.554 0.125 0.000 2.777 398 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 398 T C 1.823 176.544 174.700 0.035 0.000 1.040 398 T CA 1.287 63.416 62.100 0.049 0.000 1.141 398 T CB -0.398 68.600 68.868 0.217 0.000 0.868 398 T HN 0.496 nan 8.240 nan 0.000 0.444 399 N N 1.593 120.440 118.700 0.244 0.000 2.037 399 N HA -0.114 4.626 4.740 -0.000 0.000 0.196 399 N C 1.864 177.481 175.510 0.179 0.000 1.034 399 N CA 1.096 54.337 53.050 0.318 0.000 0.861 399 N CB -0.263 38.464 38.487 0.399 0.000 1.039 399 N HN 0.308 nan 8.380 nan 0.000 0.427 400 K N 0.434 120.916 120.400 0.138 0.000 2.044 400 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 400 K C 2.038 178.660 176.600 0.038 0.000 1.049 400 K CA 1.416 57.763 56.287 0.101 0.000 0.927 400 K CB -0.945 31.611 32.500 0.092 0.000 0.713 400 K HN 0.324 nan 8.250 nan 0.000 0.443 401 T N 1.210 115.734 114.554 -0.051 0.000 2.746 401 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 401 T C 1.789 176.328 174.700 -0.267 0.000 1.039 401 T CA 1.163 63.158 62.100 -0.175 0.000 1.142 401 T CB -0.314 68.354 68.868 -0.333 0.000 0.866 401 T HN 0.032 nan 8.240 nan 0.000 0.444 402 F N 0.966 120.721 119.950 -0.324 0.000 2.134 402 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 402 F C 2.120 177.820 175.800 -0.167 0.000 1.097 402 F CA 0.227 57.990 58.000 -0.394 0.000 1.264 402 F CB -0.954 37.383 39.000 -1.105 0.000 1.001 402 F HN 0.054 nan 8.300 nan 0.000 0.479 403 L N 0.452 121.688 121.223 0.022 0.000 2.012 403 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 403 L C 2.153 178.968 176.870 -0.092 0.000 1.073 403 L CA 1.907 56.769 54.840 0.037 0.000 0.748 403 L CB -0.922 41.197 42.059 0.100 0.000 0.891 403 L HN 0.188 nan 8.230 nan 0.000 0.431 404 E N -1.489 118.716 120.200 0.009 0.000 2.038 404 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 404 E C 1.860 178.384 176.600 -0.126 0.000 1.000 404 E CA 1.638 58.017 56.400 -0.035 0.000 0.803 404 E CB -0.594 29.192 29.700 0.142 0.000 0.750 404 E HN 0.688 nan 8.360 nan 0.000 0.448 405 W N 2.434 123.670 121.300 -0.107 0.000 2.305 405 W HA -0.272 4.388 4.660 -0.000 0.000 0.308 405 W C 1.936 178.452 176.519 -0.004 0.000 1.226 405 W CA 1.629 58.995 57.345 0.035 0.000 1.253 405 W CB -0.117 29.326 29.460 -0.029 0.000 1.146 405 W HN -0.146 nan 8.180 nan 0.000 0.507 406 K N -0.115 120.160 120.400 -0.208 0.000 2.009 406 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 406 K C 1.939 178.369 176.600 -0.282 0.000 1.049 406 K CA 2.385 58.431 56.287 -0.402 0.000 0.929 406 K CB -1.458 30.900 32.500 -0.237 0.000 0.714 406 K HN 0.495 nan 8.250 nan 0.000 0.440 407 H N -1.131 117.847 119.070 -0.153 0.000 2.319 407 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 407 H C 2.085 177.349 175.328 -0.107 0.000 1.092 407 H CA 1.708 57.676 56.048 -0.133 0.000 1.302 407 H CB -0.170 29.517 29.762 -0.124 0.000 1.373 407 H HN 0.500 nan 8.280 nan 0.000 0.497 408 H N 0.227 119.300 119.070 0.006 0.000 2.422 408 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 408 H C 2.057 177.305 175.328 -0.135 0.000 1.098 408 H CA 0.862 56.832 56.048 -0.130 0.000 1.315 408 H CB 0.215 29.853 29.762 -0.207 0.000 1.382 408 H HN 0.276 nan 8.280 nan 0.000 0.523 409 K N 0.621 120.914 120.400 -0.178 0.000 2.076 409 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 409 K C 2.127 178.542 176.600 -0.308 0.000 1.051 409 K CA 0.640 56.644 56.287 -0.472 0.000 0.949 409 K CB 0.108 32.068 32.500 -0.900 0.000 0.726 409 K HN 0.128 nan 8.250 nan 0.000 0.443 410 K N 1.292 121.648 120.400 -0.072 0.000 2.057 410 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 410 K C 1.847 178.442 176.600 -0.008 0.000 1.050 410 K CA 1.440 57.757 56.287 0.051 0.000 0.935 410 K CB 0.114 32.642 32.500 0.047 0.000 0.715 410 K HN 0.125 nan 8.250 nan 0.000 0.439 411 E N 0.259 120.461 120.200 0.005 0.000 2.033 411 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 411 E C 0.320 176.907 176.600 -0.022 0.000 1.011 411 E CA 1.169 57.578 56.400 0.014 0.000 0.815 411 E CB 0.028 29.776 29.700 0.080 0.000 0.755 411 E HN 0.101 nan 8.360 nan 0.000 0.451 412 N N -1.125 117.554 118.700 -0.035 0.000 2.578 412 N HA 0.009 4.749 4.740 -0.000 0.000 0.282 412 N C -0.473 174.967 175.510 -0.116 0.000 1.119 412 N CA -0.220 52.781 53.050 -0.082 0.000 0.948 412 N CB 0.963 39.439 38.487 -0.018 0.000 1.546 412 N HN -0.033 nan 8.380 nan 0.000 0.525 413 I N 2.826 123.218 120.570 -0.297 0.000 2.614 413 I HA 0.040 4.210 4.170 -0.000 0.000 0.258 413 I C 1.249 177.317 176.117 -0.081 0.000 1.189 413 I CA 1.294 62.356 61.300 -0.396 0.000 1.462 413 I CB 0.078 37.545 38.000 -0.889 0.000 1.092 413 I HN 0.657 nan 8.210 nan 0.000 0.442 414 M N -0.840 118.715 119.600 -0.076 0.000 2.502 414 M HA 0.160 4.640 4.480 -0.000 0.000 0.243 414 M C 1.349 177.607 176.300 -0.071 0.000 1.130 414 M CA 0.860 56.151 55.300 -0.016 0.000 1.055 414 M CB -0.979 31.709 32.600 0.147 0.000 1.457 414 M HN 0.433 nan 8.290 nan 0.000 0.488 415 T N -3.758 110.756 114.554 -0.068 0.000 3.144 415 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 415 T C 1.137 175.810 174.700 -0.045 0.000 0.966 415 T CA -0.466 61.600 62.100 -0.057 0.000 0.907 415 T CB -0.916 67.977 68.868 0.042 0.000 1.152 415 T HN 0.222 nan 8.240 nan 0.000 0.532 416 F N 2.358 122.230 119.950 -0.131 0.000 2.250 416 F HA 0.198 4.725 4.527 -0.000 0.000 0.301 416 F C 1.926 177.615 175.800 -0.184 0.000 1.077 416 F CA 0.439 58.383 58.000 -0.094 0.000 1.348 416 F CB -0.552 38.366 39.000 -0.136 0.000 1.040 416 F HN -0.002 nan 8.300 nan 0.000 0.509 417 R N 0.592 120.368 120.500 -1.208 0.000 2.339 417 R HA -0.048 4.292 4.340 -0.000 0.000 0.199 417 R C 0.774 176.920 176.300 -0.257 0.000 1.018 417 R CA 0.804 56.150 56.100 -1.257 0.000 1.036 417 R CB -0.435 29.092 30.300 -1.289 0.000 0.899 417 R HN 0.430 nan 8.270 nan 0.000 0.473 418 D N -0.603 119.758 120.400 -0.064 0.000 2.354 418 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 418 D C 0.479 176.753 176.300 -0.042 0.000 1.015 418 D CA 0.419 54.429 54.000 0.017 0.000 0.867 418 D CB 0.236 41.009 40.800 -0.045 0.000 0.933 418 D HN 0.302 nan 8.370 nan 0.000 0.520 419 H N 0.472 119.516 119.070 -0.043 0.000 2.660 419 H HA 0.329 4.885 4.556 -0.000 0.000 0.374 419 H C 0.194 175.445 175.328 -0.129 0.000 1.291 419 H CA 0.357 56.305 56.048 -0.167 0.000 1.437 419 H CB 1.074 30.566 29.762 -0.450 0.000 1.509 419 H HN -0.149 nan 8.280 nan 0.000 0.614 420 S N 0.078 115.600 115.700 -0.297 0.000 2.595 420 S HA 0.516 4.986 4.470 -0.000 0.000 0.281 420 S C -1.381 172.829 174.600 -0.649 0.000 1.117 420 S CA -0.776 57.225 58.200 -0.332 0.000 0.873 420 S CB 1.461 64.594 63.200 -0.112 0.000 1.108 420 S HN 0.463 nan 8.310 nan 0.000 0.477 421 Y N 0.311 120.632 120.300 0.035 0.000 2.609 421 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 421 Y C 0.160 176.044 175.900 -0.027 0.000 1.058 421 Y CA -1.537 56.572 58.100 0.016 0.000 1.055 421 Y CB 1.196 39.640 38.460 -0.027 0.000 1.292 421 Y HN 0.641 nan 8.280 nan 0.000 0.476 422 R N 0.316 120.898 120.500 0.137 0.000 2.357 422 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 422 R C -0.149 176.176 176.300 0.042 0.000 1.052 422 R CA -0.607 55.533 56.100 0.067 0.000 0.988 422 R CB 1.491 31.825 30.300 0.057 0.000 1.025 422 R HN 0.632 nan 8.270 nan 0.000 0.469 423 S N 3.409 119.124 115.700 0.025 0.000 2.552 423 S HA 0.015 4.485 4.470 -0.000 0.000 0.289 423 S C 1.051 175.672 174.600 0.034 0.000 1.304 423 S CA -0.690 57.524 58.200 0.022 0.000 1.063 423 S CB 0.336 63.562 63.200 0.042 0.000 0.848 423 S HN 0.646 nan 8.310 nan 0.000 0.499 424 L N 4.751 125.995 121.223 0.034 0.000 2.592 424 L HA 0.124 4.464 4.340 -0.000 0.000 0.227 424 L C 1.652 178.569 176.870 0.079 0.000 1.127 424 L CA 0.554 55.439 54.840 0.075 0.000 0.884 424 L CB -1.145 40.992 42.059 0.131 0.000 1.065 424 L HN 0.706 nan 8.230 nan 0.000 0.457 425 M N -0.628 118.997 119.600 0.041 0.000 2.429 425 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 425 M C 2.102 178.421 176.300 0.032 0.000 1.120 425 M CA 1.471 56.788 55.300 0.027 0.000 1.173 425 M CB -1.147 31.447 32.600 -0.010 0.000 1.343 425 M HN 0.327 nan 8.290 nan 0.000 0.464 426 T N -3.538 111.037 114.554 0.036 0.000 2.990 426 T HA 0.415 4.765 4.350 -0.000 0.000 0.249 426 T C 1.577 176.297 174.700 0.033 0.000 1.039 426 T CA 1.076 63.196 62.100 0.033 0.000 1.036 426 T CB 0.490 69.380 68.868 0.037 0.000 0.994 426 T HN 0.495 nan 8.240 nan 0.000 0.489 427 G N 1.791 110.613 108.800 0.037 0.000 2.299 427 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 427 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 427 G C 0.501 175.419 174.900 0.031 0.000 1.027 427 G CA 0.490 45.611 45.100 0.035 0.000 0.619 427 G HN 1.317 nan 8.290 nan 0.000 0.513 428 T N -0.435 114.136 114.554 0.028 0.000 2.928 428 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 428 T C 0.559 175.270 174.700 0.019 0.000 1.035 428 T CA 0.617 62.730 62.100 0.022 0.000 1.145 428 T CB 1.455 70.335 68.868 0.020 0.000 0.963 428 T HN 0.837 nan 8.240 nan 0.000 0.545 429 M N 3.121 122.729 119.600 0.014 0.000 2.233 429 M HA 0.553 5.033 4.480 -0.000 0.000 0.350 429 M C 0.031 176.327 176.300 -0.006 0.000 1.176 429 M CA -0.323 54.983 55.300 0.009 0.000 1.150 429 M CB 0.308 32.913 32.600 0.008 0.000 1.530 429 M HN 0.925 nan 8.290 nan 0.000 0.459 430 A N 6.686 129.497 122.820 -0.016 0.000 2.327 430 A HA 0.748 5.068 4.320 -0.000 0.000 0.283 430 A C -2.457 175.106 177.584 -0.034 0.000 1.127 430 A CA -1.431 50.585 52.037 -0.036 0.000 0.810 430 A CB -0.540 18.429 19.000 -0.053 0.000 1.066 430 A HN 0.705 nan 8.150 nan 0.000 0.492 431 P HA 0.141 nan 4.420 nan 0.000 0.272 431 P C -0.367 176.921 177.300 -0.021 0.000 1.230 431 P CA -0.273 62.808 63.100 -0.031 0.000 0.788 431 P CB 0.564 32.242 31.700 -0.037 0.000 0.949 432 K N 0.571 120.958 120.400 -0.021 0.000 2.230 432 K HA 0.033 4.353 4.320 -0.000 0.000 0.253 432 K C 0.421 177.033 176.600 0.021 0.000 1.008 432 K CA -0.013 56.273 56.287 -0.002 0.000 0.910 432 K CB -0.000 32.484 32.500 -0.026 0.000 0.994 432 K HN 0.544 nan 8.250 nan 0.000 0.495 433 H N 0.506 119.540 119.070 -0.061 0.000 2.482 433 H HA 0.096 4.652 4.556 -0.000 0.000 0.344 433 H C 0.653 175.913 175.328 -0.112 0.000 1.151 433 H CA -0.158 55.796 56.048 -0.157 0.000 1.300 433 H CB 0.898 30.582 29.762 -0.129 0.000 1.494 433 H HN 0.741 nan 8.280 nan 0.000 0.542 434 H N 0.534 119.133 119.070 -0.785 0.000 2.541 434 H HA 0.087 4.643 4.556 -0.000 0.000 0.289 434 H C -0.503 174.610 175.328 -0.358 0.000 1.054 434 H CA 0.913 56.653 56.048 -0.512 0.000 1.250 434 H CB -0.250 29.236 29.762 -0.461 0.000 1.369 434 H HN 0.348 nan 8.280 nan 0.000 0.578 435 T N 1.757 116.179 114.554 -0.220 0.000 2.971 435 T HA 0.363 4.713 4.350 -0.000 0.000 0.304 435 T C -2.910 171.895 174.700 0.174 0.000 1.038 435 T CA -1.510 60.643 62.100 0.088 0.000 1.007 435 T CB 2.611 71.609 68.868 0.218 0.000 1.055 435 T HN -0.007 nan 8.240 nan 0.000 0.451 436 P HA 0.128 nan 4.420 nan 0.000 0.272 436 P C 0.192 177.574 177.300 0.137 0.000 1.230 436 P CA -0.585 62.590 63.100 0.126 0.000 0.788 436 P CB 0.885 32.620 31.700 0.057 0.000 0.949 437 W N 3.007 124.271 121.300 -0.060 0.000 2.315 437 W HA -0.228 4.432 4.660 -0.000 0.000 0.323 437 W C 1.947 178.322 176.519 -0.242 0.000 1.233 437 W CA 1.368 58.558 57.345 -0.258 0.000 1.267 437 W CB -1.000 28.203 29.460 -0.429 0.000 1.160 437 W HN 0.308 nan 8.180 nan 0.000 0.474 438 I N 1.014 121.460 120.570 -0.206 0.000 2.502 438 I HA -0.311 3.859 4.170 -0.000 0.000 0.258 438 I C 1.490 177.313 176.117 -0.491 0.000 1.172 438 I CA 2.274 63.301 61.300 -0.456 0.000 1.430 438 I CB -0.424 37.525 38.000 -0.085 0.000 1.086 438 I HN 0.039 nan 8.210 nan 0.000 0.440 439 D N 0.571 120.788 120.400 -0.304 0.000 2.388 439 D HA 0.224 4.864 4.640 -0.000 0.000 0.208 439 D C 1.078 177.271 176.300 -0.178 0.000 1.035 439 D CA 0.575 54.443 54.000 -0.221 0.000 0.875 439 D CB 0.121 40.860 40.800 -0.102 0.000 0.984 439 D HN 0.344 nan 8.370 nan 0.000 0.508 440 A N 1.547 124.289 122.820 -0.130 0.000 2.785 440 A HA 0.118 4.438 4.320 -0.000 0.000 0.294 440 A C 0.996 178.571 177.584 -0.015 0.000 1.597 440 A CA -0.077 52.010 52.037 0.083 0.000 1.283 440 A CB -0.287 18.968 19.000 0.425 0.000 1.088 440 A HN 0.001 nan 8.150 nan 0.000 0.568 441 L N 0.863 122.053 121.223 -0.054 0.000 2.307 441 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 441 L C 0.815 177.769 176.870 0.141 0.000 1.099 441 L CA 1.056 55.826 54.840 -0.116 0.000 0.816 441 L CB -0.407 41.534 42.059 -0.195 0.000 0.952 441 L HN 0.644 nan 8.230 nan 0.000 0.455 442 D N -0.129 120.395 120.400 0.207 0.000 2.280 442 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 442 D C 0.338 176.859 176.300 0.367 0.000 1.129 442 D CA -0.142 54.018 54.000 0.267 0.000 0.848 442 D CB 1.234 42.156 40.800 0.205 0.000 1.107 442 D HN 0.178 nan 8.370 nan 0.000 0.471 443 D N 0.964 121.606 120.400 0.403 0.000 2.340 443 D HA -0.037 4.603 4.640 -0.000 0.000 0.217 443 D C 0.316 176.737 176.300 0.203 0.000 1.081 443 D CA -0.306 53.927 54.000 0.387 0.000 0.842 443 D CB -0.358 40.738 40.800 0.492 0.000 0.934 443 D HN 0.179 nan 8.370 nan 0.000 0.511 444 S N 0.333 116.155 115.700 0.203 0.000 2.576 444 S HA 0.081 4.551 4.470 -0.000 0.000 0.276 444 S C 1.390 176.092 174.600 0.170 0.000 1.339 444 S CA -0.914 57.387 58.200 0.168 0.000 1.039 444 S CB 1.422 64.720 63.200 0.164 0.000 0.902 444 S HN 0.106 nan 8.310 nan 0.000 0.516 445 L N 1.664 122.987 121.223 0.166 0.000 1.997 445 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 445 L C 2.356 179.352 176.870 0.210 0.000 1.074 445 L CA 2.724 57.675 54.840 0.185 0.000 0.763 445 L CB -1.691 40.498 42.059 0.216 0.000 0.890 445 L HN 1.118 nan 8.230 nan 0.000 0.434 446 E N -0.413 119.898 120.200 0.184 0.000 2.049 446 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 446 E C 2.023 178.729 176.600 0.176 0.000 1.007 446 E CA 1.650 58.148 56.400 0.163 0.000 0.809 446 E CB -0.063 29.717 29.700 0.133 0.000 0.749 446 E HN 0.633 nan 8.360 nan 0.000 0.450 447 A N -0.226 122.713 122.820 0.199 0.000 2.015 447 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 447 A C 1.915 179.717 177.584 0.363 0.000 1.163 447 A CA 1.248 53.426 52.037 0.236 0.000 0.646 447 A CB -0.623 18.517 19.000 0.233 0.000 0.806 447 A HN 0.584 nan 8.150 nan 0.000 0.448 448 Y N -0.644 119.763 120.300 0.179 0.000 2.448 448 Y HA 0.208 4.758 4.550 -0.000 0.000 0.289 448 Y C 1.691 177.684 175.900 0.154 0.000 1.114 448 Y CA 0.992 59.176 58.100 0.141 0.000 1.235 448 Y CB 0.133 38.522 38.460 -0.119 0.000 1.045 448 Y HN 0.172 nan 8.280 nan 0.000 0.554 449 L N -0.499 120.853 121.223 0.216 0.000 2.513 449 L HA 0.060 4.400 4.340 -0.000 0.000 0.222 449 L C 1.715 178.637 176.870 0.087 0.000 1.096 449 L CA 0.520 55.427 54.840 0.111 0.000 0.857 449 L CB -0.280 41.865 42.059 0.145 0.000 1.026 449 L HN 0.234 nan 8.230 nan 0.000 0.469 450 S N -0.324 115.441 115.700 0.109 0.000 2.298 450 S HA 0.160 4.630 4.470 -0.000 0.000 0.245 450 S C -0.174 174.431 174.600 0.009 0.000 1.230 450 S CA -0.383 57.844 58.200 0.046 0.000 1.009 450 S CB 0.776 63.990 63.200 0.024 0.000 1.019 450 S HN 0.297 nan 8.310 nan 0.000 0.459 451 D N 0.000 120.327 120.400 -0.121 0.000 6.856 451 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 451 D CA 0.000 53.810 54.000 -0.317 0.000 0.868 451 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683