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 2wrd_1_A DATA FIRST_RESID 8 DATA SEQUENCE cIGYHANNST EKVDTILERN VTVTHAKDIL EKTHNGKLcK LNGIPPLELG DATA SEQUENCE DcSIAGWLLG NPEcDRLLSV PEWSYIMEKE NPRDGLcYPG SFNDYEELKH DATA SEQUENCE LLSSVKHFEK VKILPKDRWT QHTTTGGSRA cAVSGNPSFF RNMVWLTKKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPIDE KEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGLGS RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKRGSSGI MKTEGTLENc ETKcQTPLGA INTTLPFHNV HPLTIGEcPK DATA SEQUENCE YVKSEKLVLA TGLRNVPQXX XXGLFGAIAG FIEGGWQGMV DGWYGYHXXX DATA SEQUENCE XXXXXXXADK ESTQKAFDGI TNKVNSVIEK MNTQFEAVGK EFSNLERRLE DATA SEQUENCE NLNKKMEDGF LDVWTYNAEL LVLMENERTL DFHDSNVKNL YDKVRMQLRD DATA SEQUENCE NVKELGNGcF EFYHKcDDEc MNSVKNGTYD YPKYEE 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.471 174.090 0.634 0.000 1.270 8 c CA 0.000 56.620 56.329 0.486 0.000 1.963 8 c CB 0.000 42.814 42.510 0.507 0.000 2.134 9 I N 2.932 123.799 120.570 0.494 0.000 2.437 9 I HA 0.844 5.011 4.170 -0.005 0.000 0.298 9 I C 0.751 176.838 176.117 -0.050 0.000 0.984 9 I CA 0.869 62.362 61.300 0.322 0.000 1.214 9 I CB 1.661 39.868 38.000 0.345 0.000 1.365 9 I HN 0.880 nan 8.210 nan 0.000 0.469 10 G N 3.845 112.324 108.800 -0.536 0.000 2.606 10 G HA2 0.607 4.564 3.960 -0.005 0.000 0.300 10 G HA3 0.607 4.564 3.960 -0.005 0.000 0.300 10 G C -1.905 172.529 174.900 -0.778 0.000 1.360 10 G CA -0.557 43.769 45.100 -1.290 0.000 0.783 10 G HN 0.463 nan 8.290 nan 0.000 0.484 11 Y N -1.957 117.901 120.300 -0.736 0.000 2.662 11 Y HA 0.808 5.356 4.550 -0.005 0.000 0.335 11 Y C 0.141 175.945 175.900 -0.161 0.000 1.066 11 Y CA -1.490 56.450 58.100 -0.266 0.000 1.116 11 Y CB 0.748 39.114 38.460 -0.157 0.000 1.308 11 Y HN 0.798 nan 8.280 nan 0.000 0.502 12 H N 0.762 119.892 119.070 0.099 0.000 2.671 12 H HA 0.667 5.220 4.556 -0.005 0.000 0.372 12 H C -0.886 174.516 175.328 0.123 0.000 1.227 12 H CA 0.515 56.634 56.048 0.119 0.000 1.426 12 H CB 0.751 30.630 29.762 0.195 0.000 1.480 12 H HN 1.020 nan 8.280 nan 0.000 0.611 13 A N 2.999 125.412 122.820 -0.678 0.000 2.612 13 A HA 0.538 4.855 4.320 -0.005 0.000 0.293 13 A C -1.296 176.001 177.584 -0.479 0.000 1.075 13 A CA -0.322 51.496 52.037 -0.366 0.000 0.680 13 A CB 1.467 20.371 19.000 -0.159 0.000 1.279 13 A HN 1.068 nan 8.150 nan 0.000 0.411 14 N N -0.852 117.760 118.700 -0.146 0.000 3.387 14 N HA 0.191 4.928 4.740 -0.005 0.000 0.294 14 N C -0.359 175.145 175.510 -0.009 0.000 1.519 14 N CA -0.105 52.916 53.050 -0.048 0.000 0.875 14 N CB 0.022 38.566 38.487 0.095 0.000 1.657 14 N HN 0.405 nan 8.380 nan 0.000 0.527 15 N N -1.086 117.617 118.700 0.004 0.000 2.521 15 N HA -0.008 4.729 4.740 -0.005 0.000 0.188 15 N C -0.285 175.223 175.510 -0.002 0.000 1.146 15 N CA 0.010 53.059 53.050 -0.001 0.000 0.893 15 N CB -0.298 38.189 38.487 0.001 0.000 0.975 15 N HN 0.489 nan 8.380 nan 0.000 0.451 16 S N 0.516 116.215 115.700 -0.001 0.000 2.549 16 S HA 0.213 4.680 4.470 -0.005 0.000 0.279 16 S C 0.736 175.337 174.600 0.000 0.000 1.321 16 S CA -0.363 57.833 58.200 -0.007 0.000 1.054 16 S CB 0.371 63.561 63.200 -0.018 0.000 0.899 16 S HN 0.452 nan 8.310 nan 0.000 0.497 17 T N 1.455 116.007 114.554 -0.002 0.000 3.182 17 T HA 0.329 4.677 4.350 -0.005 0.000 0.277 17 T C 0.140 174.841 174.700 0.002 0.000 1.013 17 T CA -0.456 61.644 62.100 0.001 0.000 0.900 17 T CB -0.141 68.727 68.868 -0.001 0.000 1.098 17 T HN 0.649 nan 8.240 nan 0.000 0.543 18 E N 2.389 122.591 120.200 0.004 0.000 2.290 18 E HA 0.208 4.555 4.350 -0.005 0.000 0.277 18 E C -0.356 176.251 176.600 0.011 0.000 1.035 18 E CA -0.393 56.012 56.400 0.008 0.000 0.873 18 E CB 0.427 30.134 29.700 0.011 0.000 1.029 18 E HN 0.100 nan 8.360 nan 0.000 0.419 19 K N 2.973 123.377 120.400 0.007 0.000 2.182 19 K HA 0.379 4.697 4.320 -0.005 0.000 0.262 19 K C -0.461 176.141 176.600 0.004 0.000 0.957 19 K CA -0.759 55.530 56.287 0.004 0.000 0.842 19 K CB 1.569 34.069 32.500 -0.001 0.000 1.099 19 K HN 0.381 nan 8.250 nan 0.000 0.438 20 V N -1.721 118.194 119.914 0.003 0.000 3.046 20 V HA 0.582 4.699 4.120 -0.005 0.000 0.316 20 V C -0.574 175.514 176.094 -0.010 0.000 1.104 20 V CA -1.009 61.291 62.300 -0.001 0.000 1.006 20 V CB 2.223 34.051 31.823 0.007 0.000 1.058 20 V HN 0.542 nan 8.190 nan 0.000 0.440 21 D N 1.530 121.920 120.400 -0.017 0.000 2.228 21 D HA 0.687 5.324 4.640 -0.005 0.000 0.247 21 D C 0.101 176.385 176.300 -0.027 0.000 0.995 21 D CA 0.047 54.032 54.000 -0.024 0.000 0.903 21 D CB 2.213 42.994 40.800 -0.032 0.000 1.205 21 D HN 1.042 nan 8.370 nan 0.000 0.459 22 T N -2.437 112.100 114.554 -0.028 0.000 2.883 22 T HA 0.353 4.700 4.350 -0.005 0.000 0.284 22 T C 1.552 176.229 174.700 -0.038 0.000 1.041 22 T CA -0.752 61.330 62.100 -0.032 0.000 1.007 22 T CB 0.833 69.685 68.868 -0.026 0.000 1.220 22 T HN 0.110 nan 8.240 nan 0.000 0.552 23 I N 0.249 120.794 120.570 -0.041 0.000 2.248 23 I HA -0.094 4.073 4.170 -0.005 0.000 0.248 23 I C 2.092 178.187 176.117 -0.036 0.000 1.107 23 I CA 1.623 62.897 61.300 -0.044 0.000 1.373 23 I CB -0.996 36.978 38.000 -0.043 0.000 1.055 23 I HN 0.612 nan 8.210 nan 0.000 0.418 24 L N -0.659 120.544 121.223 -0.032 0.000 2.408 24 L HA 0.098 4.435 4.340 -0.005 0.000 0.215 24 L C 0.487 177.341 176.870 -0.027 0.000 1.081 24 L CA 0.290 55.113 54.840 -0.029 0.000 0.840 24 L CB 0.094 42.136 42.059 -0.030 0.000 1.002 24 L HN 0.231 nan 8.230 nan 0.000 0.468 25 E N 0.502 120.686 120.200 -0.027 0.000 2.392 25 E HA 0.571 4.918 4.350 -0.005 0.000 0.269 25 E C -1.043 175.543 176.600 -0.024 0.000 0.924 25 E CA -0.967 55.418 56.400 -0.024 0.000 0.784 25 E CB 1.980 31.665 29.700 -0.024 0.000 1.292 25 E HN 0.036 nan 8.360 nan 0.000 0.447 26 R N 0.459 120.946 120.500 -0.021 0.000 2.867 26 R HA 0.500 4.837 4.340 -0.005 0.000 0.268 26 R C -0.610 175.680 176.300 -0.016 0.000 1.014 26 R CA -1.117 54.971 56.100 -0.020 0.000 0.946 26 R CB 0.606 30.894 30.300 -0.021 0.000 1.208 26 R HN 0.512 nan 8.270 nan 0.000 0.477 27 N N -0.631 118.061 118.700 -0.014 0.000 2.746 27 N HA -0.121 4.616 4.740 -0.005 0.000 0.250 27 N C -1.187 174.317 175.510 -0.010 0.000 1.055 27 N CA 0.574 53.618 53.050 -0.011 0.000 0.699 27 N CB -1.027 37.454 38.487 -0.010 0.000 0.919 27 N HN 0.437 nan 8.380 nan 0.000 0.548 28 V N 1.147 121.055 119.914 -0.009 0.000 2.318 28 V HA 0.194 4.311 4.120 -0.005 0.000 0.271 28 V C 0.769 176.861 176.094 -0.003 0.000 1.030 28 V CA -0.494 61.800 62.300 -0.009 0.000 0.844 28 V CB 1.379 33.194 31.823 -0.013 0.000 1.015 28 V HN 0.258 nan 8.190 nan 0.000 0.460 29 T N 5.471 120.025 114.554 -0.001 0.000 2.867 29 T HA 0.311 4.659 4.350 -0.005 0.000 0.297 29 T C 0.043 174.751 174.700 0.013 0.000 0.989 29 T CA 0.006 62.109 62.100 0.006 0.000 1.159 29 T CB 0.591 69.463 68.868 0.006 0.000 0.928 29 T HN 0.698 nan 8.240 nan 0.000 0.538 30 V N 0.743 120.673 119.914 0.027 0.000 2.823 30 V HA 0.606 4.724 4.120 -0.005 0.000 0.312 30 V C 1.396 177.542 176.094 0.087 0.000 1.072 30 V CA -0.505 61.821 62.300 0.044 0.000 0.937 30 V CB 1.319 33.171 31.823 0.049 0.000 1.013 30 V HN 0.865 nan 8.190 nan 0.000 0.430 31 T N 0.157 114.801 114.554 0.151 0.000 2.803 31 T HA -0.101 4.246 4.350 -0.005 0.000 0.269 31 T C 0.604 175.474 174.700 0.283 0.000 1.052 31 T CA 1.947 64.234 62.100 0.312 0.000 1.136 31 T CB -0.546 68.669 68.868 0.578 0.000 0.864 31 T HN 0.927 nan 8.240 nan 0.000 0.467 32 H N -0.383 118.756 119.070 0.115 0.000 3.008 32 H HA 0.829 5.383 4.556 -0.005 0.000 0.354 32 H C -0.520 174.869 175.328 0.102 0.000 1.252 32 H CA -0.392 55.740 56.048 0.141 0.000 1.117 32 H CB 1.894 31.800 29.762 0.240 0.000 1.857 32 H HN 0.494 nan 8.280 nan 0.000 0.547 33 A N 1.088 124.031 122.820 0.204 0.000 2.601 33 A HA 0.691 5.008 4.320 -0.005 0.000 0.291 33 A C -1.725 175.925 177.584 0.110 0.000 1.075 33 A CA -0.716 51.396 52.037 0.126 0.000 0.671 33 A CB 1.951 20.996 19.000 0.076 0.000 1.277 33 A HN 0.359 nan 8.150 nan 0.000 0.417 34 K N 1.634 122.084 120.400 0.083 0.000 2.695 34 K HA 0.219 4.536 4.320 -0.005 0.000 0.255 34 K C -1.919 174.714 176.600 0.055 0.000 1.016 34 K CA -0.377 55.953 56.287 0.071 0.000 0.928 34 K CB 1.584 34.128 32.500 0.073 0.000 1.235 34 K HN 0.905 nan 8.250 nan 0.000 0.467 35 D N 3.885 124.314 120.400 0.047 0.000 2.351 35 D HA 0.094 4.731 4.640 -0.005 0.000 0.251 35 D C 1.140 177.473 176.300 0.054 0.000 1.137 35 D CA -0.252 53.774 54.000 0.043 0.000 0.879 35 D CB 0.835 41.656 40.800 0.035 0.000 1.181 35 D HN 0.619 nan 8.370 nan 0.000 0.448 36 I N 1.242 121.854 120.570 0.069 0.000 3.941 36 I HA 0.264 4.432 4.170 -0.005 0.000 0.335 36 I C -0.406 175.796 176.117 0.142 0.000 1.402 36 I CA -0.450 60.911 61.300 0.102 0.000 1.112 36 I CB 0.283 38.365 38.000 0.136 0.000 1.043 36 I HN 0.045 nan 8.210 nan 0.000 0.395 37 L N 2.416 123.699 121.223 0.100 0.000 2.262 37 L HA 0.461 4.799 4.340 -0.005 0.000 0.288 37 L C 0.073 177.001 176.870 0.096 0.000 1.035 37 L CA -0.241 54.662 54.840 0.106 0.000 0.820 37 L CB 0.910 42.994 42.059 0.042 0.000 1.204 37 L HN 0.124 nan 8.230 nan 0.000 0.424 38 E N 4.439 124.715 120.200 0.125 0.000 2.220 38 E HA 0.094 4.441 4.350 -0.005 0.000 0.272 38 E C -0.187 176.501 176.600 0.147 0.000 1.099 38 E CA 0.415 56.884 56.400 0.116 0.000 0.907 38 E CB 0.352 30.120 29.700 0.114 0.000 1.022 38 E HN 0.609 nan 8.360 nan 0.000 0.428 39 K N 1.952 122.417 120.400 0.110 0.000 2.506 39 K HA 0.227 4.544 4.320 -0.005 0.000 0.204 39 K C -0.579 176.097 176.600 0.127 0.000 1.045 39 K CA -0.440 55.925 56.287 0.129 0.000 1.074 39 K CB 0.541 33.096 32.500 0.091 0.000 0.842 39 K HN 0.314 nan 8.250 nan 0.000 0.514 40 T N 0.930 115.540 114.554 0.093 0.000 2.848 40 T HA 0.355 4.702 4.350 -0.005 0.000 0.285 40 T C -0.635 174.094 174.700 0.050 0.000 0.995 40 T CA -0.884 61.234 62.100 0.030 0.000 0.970 40 T CB 0.981 69.830 68.868 -0.033 0.000 0.976 40 T HN 0.403 nan 8.240 nan 0.000 0.441 41 H N 0.614 119.689 119.070 0.008 0.000 2.649 41 H HA 0.699 5.252 4.556 -0.005 0.000 0.337 41 H C 0.413 175.733 175.328 -0.013 0.000 1.282 41 H CA -1.158 54.882 56.048 -0.014 0.000 1.333 41 H CB 0.637 30.389 29.762 -0.016 0.000 1.787 41 H HN 0.468 nan 8.280 nan 0.000 0.632 42 N N -0.812 117.918 118.700 0.050 0.000 2.328 42 N HA 0.142 4.879 4.740 -0.005 0.000 0.247 42 N C 1.034 176.581 175.510 0.061 0.000 1.165 42 N CA -0.069 52.973 53.050 -0.013 0.000 0.873 42 N CB 0.237 38.719 38.487 -0.008 0.000 1.125 42 N HN 1.136 nan 8.380 nan 0.000 0.513 43 G N 0.014 108.969 108.800 0.258 0.000 2.219 43 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.271 43 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.271 43 G C -0.193 174.762 174.900 0.090 0.000 0.991 43 G CA 0.945 46.177 45.100 0.219 0.000 0.685 43 G HN 0.544 nan 8.290 nan 0.000 0.531 44 K N -0.508 119.931 120.400 0.065 0.000 2.203 44 K HA 0.707 5.024 4.320 -0.005 0.000 0.251 44 K C 0.162 176.772 176.600 0.017 0.000 0.944 44 K CA -0.915 55.388 56.287 0.027 0.000 0.829 44 K CB 1.723 34.234 32.500 0.020 0.000 1.125 44 K HN 0.111 nan 8.250 nan 0.000 0.430 45 L N 2.130 123.361 121.223 0.014 0.000 2.307 45 L HA 0.481 4.818 4.340 -0.005 0.000 0.282 45 L C -0.435 176.468 176.870 0.055 0.000 1.051 45 L CA -0.809 54.055 54.840 0.041 0.000 0.804 45 L CB 1.074 43.157 42.059 0.040 0.000 1.197 45 L HN 0.691 nan 8.230 nan 0.000 0.431 46 c N 0.865 119.525 118.600 0.100 0.000 3.259 46 c HA 0.439 5.007 4.570 -0.005 0.000 0.328 46 c C 0.150 174.322 174.090 0.137 0.000 1.425 46 c CA -1.333 55.044 56.329 0.080 0.000 1.465 46 c CB 2.211 44.747 42.510 0.045 0.000 1.890 46 c HN 0.718 nan 8.230 nan 0.000 0.450 47 K N 0.261 120.717 120.400 0.094 0.000 2.230 47 K HA 0.418 4.736 4.320 -0.005 0.000 0.253 47 K C -0.995 175.693 176.600 0.147 0.000 1.008 47 K CA -0.221 56.137 56.287 0.118 0.000 0.910 47 K CB 0.241 32.784 32.500 0.071 0.000 0.994 47 K HN 0.366 nan 8.250 nan 0.000 0.495 48 L N 2.317 123.650 121.223 0.183 0.000 2.377 48 L HA 0.211 4.548 4.340 -0.005 0.000 0.270 48 L C -0.885 176.060 176.870 0.125 0.000 0.991 48 L CA 0.205 55.132 54.840 0.145 0.000 0.851 48 L CB 0.237 42.416 42.059 0.201 0.000 1.218 48 L HN 0.749 nan 8.230 nan 0.000 0.420 49 N N 3.943 122.692 118.700 0.081 0.000 2.735 49 N HA -0.190 4.547 4.740 -0.005 0.000 0.248 49 N C 0.871 176.414 175.510 0.055 0.000 1.083 49 N CA 1.001 54.092 53.050 0.067 0.000 0.703 49 N CB -0.972 37.567 38.487 0.087 0.000 1.005 49 N HN 1.211 nan 8.380 nan 0.000 0.550 50 G N -1.429 107.403 108.800 0.054 0.000 2.175 50 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.244 50 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.244 50 G C 0.022 174.952 174.900 0.051 0.000 0.982 50 G CA 0.275 45.401 45.100 0.044 0.000 0.641 50 G HN 0.432 nan 8.290 nan 0.000 0.527 51 I N 2.367 122.980 120.570 0.072 0.000 2.509 51 I HA 0.374 4.541 4.170 -0.005 0.000 0.293 51 I C -2.067 174.109 176.117 0.099 0.000 1.020 51 I CA -2.556 58.790 61.300 0.077 0.000 1.088 51 I CB 2.571 40.613 38.000 0.069 0.000 1.267 51 I HN -0.127 nan 8.210 nan 0.000 0.430 52 P HA 0.274 nan 4.420 nan 0.000 0.274 52 P C -2.774 174.513 177.300 -0.022 0.000 1.256 52 P CA -1.641 61.474 63.100 0.025 0.000 0.795 52 P CB -0.113 31.589 31.700 0.004 0.000 1.038 53 P HA 0.225 nan 4.420 nan 0.000 0.284 53 P C -0.555 176.482 177.300 -0.439 0.000 1.258 53 P CA -0.581 62.153 63.100 -0.609 0.000 0.824 53 P CB 0.320 31.303 31.700 -1.195 0.000 1.038 54 L N 1.905 122.763 121.223 -0.607 0.000 2.410 54 L HA 0.188 4.525 4.340 -0.005 0.000 0.273 54 L C 0.027 176.460 176.870 -0.729 0.000 1.144 54 L CA 0.643 54.962 54.840 -0.868 0.000 0.863 54 L CB -0.653 40.326 42.059 -1.800 0.000 1.140 54 L HN 0.318 nan 8.230 nan 0.000 0.463 55 E N 5.835 125.683 120.200 -0.586 0.000 2.070 55 E HA 0.167 4.514 4.350 -0.005 0.000 0.261 55 E C 0.343 176.661 176.600 -0.470 0.000 0.926 55 E CA -0.190 55.941 56.400 -0.447 0.000 0.760 55 E CB 0.862 30.378 29.700 -0.306 0.000 1.133 55 E HN 0.746 nan 8.360 nan 0.000 0.420 56 L N 2.420 123.356 121.223 -0.478 0.000 2.591 56 L HA 0.105 4.442 4.340 -0.005 0.000 0.228 56 L C 1.299 177.999 176.870 -0.284 0.000 1.133 56 L CA 0.337 54.899 54.840 -0.463 0.000 0.880 56 L CB -0.645 41.128 42.059 -0.477 0.000 1.033 56 L HN 0.760 nan 8.230 nan 0.000 0.450 57 G N 2.248 110.912 108.800 -0.228 0.000 2.614 57 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.303 57 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.303 57 G C 0.088 174.910 174.900 -0.130 0.000 1.270 57 G CA 0.478 45.486 45.100 -0.153 0.000 0.988 57 G HN 0.561 nan 8.290 nan 0.000 0.551 58 D N 0.067 120.411 120.400 -0.094 0.000 3.139 58 D HA 0.438 5.075 4.640 -0.005 0.000 0.268 58 D C -0.072 176.191 176.300 -0.061 0.000 1.322 58 D CA -0.380 53.576 54.000 -0.073 0.000 0.940 58 D CB -0.351 40.419 40.800 -0.050 0.000 1.050 58 D HN 0.520 nan 8.370 nan 0.000 0.503 59 c N 0.990 119.540 118.600 -0.084 0.000 2.379 59 c HA 0.664 5.231 4.570 -0.005 0.000 0.323 59 c C 0.606 174.662 174.090 -0.056 0.000 1.262 59 c CA -0.761 55.537 56.329 -0.051 0.000 1.581 59 c CB 0.966 43.450 42.510 -0.043 0.000 2.221 59 c HN 0.590 nan 8.230 nan 0.000 0.497 60 S N 3.020 118.717 115.700 -0.004 0.000 2.592 60 S HA 0.335 4.802 4.470 -0.005 0.000 0.271 60 S C 0.991 175.619 174.600 0.047 0.000 1.326 60 S CA -0.402 57.810 58.200 0.020 0.000 1.024 60 S CB 0.313 63.547 63.200 0.057 0.000 0.921 60 S HN 0.638 nan 8.310 nan 0.000 0.527 61 I N 1.615 122.216 120.570 0.053 0.000 2.530 61 I HA -0.206 3.962 4.170 -0.005 0.000 0.257 61 I C 2.594 178.766 176.117 0.092 0.000 1.179 61 I CA 1.389 62.737 61.300 0.081 0.000 1.440 61 I CB -0.744 37.242 38.000 -0.024 0.000 1.087 61 I HN 0.877 nan 8.210 nan 0.000 0.440 62 A N 0.637 123.478 122.820 0.035 0.000 1.898 62 A HA -0.009 4.309 4.320 -0.005 0.000 0.214 62 A C 2.443 180.033 177.584 0.011 0.000 1.183 62 A CA 1.464 53.440 52.037 -0.101 0.000 0.622 62 A CB -1.104 17.724 19.000 -0.285 0.000 0.824 62 A HN 0.418 nan 8.150 nan 0.000 0.444 63 G N -1.461 107.378 108.800 0.065 0.000 2.402 63 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.216 63 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.216 63 G C 1.374 176.361 174.900 0.146 0.000 1.162 63 G CA 1.064 46.230 45.100 0.110 0.000 0.777 63 G HN 0.655 nan 8.290 nan 0.000 0.539 64 W N 1.264 122.526 121.300 -0.063 0.000 2.354 64 W HA 0.058 4.716 4.660 -0.005 0.000 0.315 64 W C 2.247 178.742 176.519 -0.039 0.000 1.206 64 W CA 1.154 58.453 57.345 -0.077 0.000 1.290 64 W CB -0.568 28.798 29.460 -0.156 0.000 1.152 64 W HN 0.124 nan 8.180 nan 0.000 0.489 65 L N 0.017 121.106 121.223 -0.223 0.000 1.988 65 L HA -0.224 4.114 4.340 -0.005 0.000 0.207 65 L C 2.668 179.476 176.870 -0.104 0.000 1.071 65 L CA 1.345 55.941 54.840 -0.407 0.000 0.744 65 L CB -1.206 40.662 42.059 -0.319 0.000 0.893 65 L HN -0.040 nan 8.230 nan 0.000 0.433 66 L N 0.086 121.258 121.223 -0.084 0.000 2.263 66 L HA -0.137 4.200 4.340 -0.005 0.000 0.216 66 L C 1.086 177.985 176.870 0.048 0.000 1.111 66 L CA 0.858 55.607 54.840 -0.152 0.000 0.773 66 L CB -0.944 40.845 42.059 -0.450 0.000 0.906 66 L HN 0.632 nan 8.230 nan 0.000 0.439 67 G N 1.173 110.008 108.800 0.057 0.000 2.368 67 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.290 67 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.290 67 G C 0.072 175.031 174.900 0.099 0.000 1.098 67 G CA 0.125 45.265 45.100 0.067 0.000 1.073 67 G HN 0.416 nan 8.290 nan 0.000 0.511 68 N N 0.880 119.645 118.700 0.107 0.000 2.357 68 N HA 0.079 4.816 4.740 -0.005 0.000 0.257 68 N C -0.004 175.482 175.510 -0.040 0.000 1.250 68 N CA -0.911 52.116 53.050 -0.039 0.000 0.862 68 N CB 1.080 39.572 38.487 0.008 0.000 1.066 68 N HN 0.206 nan 8.380 nan 0.000 0.468 69 P HA -0.124 nan 4.420 nan 0.000 0.221 69 P C 0.498 177.788 177.300 -0.017 0.000 1.145 69 P CA 1.041 64.119 63.100 -0.038 0.000 0.795 69 P CB 0.402 32.073 31.700 -0.048 0.000 0.775 70 E N -1.058 119.127 120.200 -0.025 0.000 2.511 70 E HA -0.018 4.329 4.350 -0.005 0.000 0.196 70 E C 0.806 177.411 176.600 0.008 0.000 1.066 70 E CA 0.355 56.749 56.400 -0.010 0.000 0.871 70 E CB -0.903 28.786 29.700 -0.018 0.000 0.863 70 E HN 0.163 nan 8.360 nan 0.000 0.520 71 c N -0.003 118.614 118.600 0.029 0.000 3.183 71 c HA 0.182 4.749 4.570 -0.005 0.000 0.285 71 c C 1.504 175.641 174.090 0.079 0.000 1.313 71 c CA -0.714 55.653 56.329 0.064 0.000 1.711 71 c CB -0.164 42.419 42.510 0.122 0.000 2.135 71 c HN 0.387 nan 8.230 nan 0.000 0.651 72 D N 2.528 122.958 120.400 0.050 0.000 2.191 72 D HA -0.174 4.464 4.640 -0.005 0.000 0.190 72 D C 1.375 177.706 176.300 0.052 0.000 1.007 72 D CA 1.351 55.378 54.000 0.046 0.000 0.865 72 D CB -0.159 40.658 40.800 0.027 0.000 0.929 72 D HN 0.646 nan 8.370 nan 0.000 0.447 73 R N 0.443 120.964 120.500 0.036 0.000 3.050 73 R HA 0.445 4.782 4.340 -0.005 0.000 0.275 73 R C -0.325 175.982 176.300 0.012 0.000 1.373 73 R CA -0.259 55.856 56.100 0.025 0.000 1.612 73 R CB 0.294 30.601 30.300 0.012 0.000 1.218 73 R HN 0.069 nan 8.270 nan 0.000 0.621 74 L N 1.835 123.076 121.223 0.030 0.000 2.330 74 L HA 0.332 4.669 4.340 -0.005 0.000 0.271 74 L C 1.648 178.504 176.870 -0.023 0.000 1.013 74 L CA -0.997 53.828 54.840 -0.026 0.000 0.816 74 L CB 1.951 43.980 42.059 -0.051 0.000 1.287 74 L HN 0.361 nan 8.230 nan 0.000 0.435 75 L N 0.668 121.837 121.223 -0.090 0.000 1.963 75 L HA -0.227 4.110 4.340 -0.005 0.000 0.220 75 L C 0.814 177.680 176.870 -0.008 0.000 1.076 75 L CA 1.208 56.008 54.840 -0.067 0.000 0.772 75 L CB -0.275 41.710 42.059 -0.123 0.000 0.892 75 L HN 0.824 nan 8.230 nan 0.000 0.435 76 S N -1.016 114.663 115.700 -0.036 0.000 3.432 76 S HA -0.084 4.384 4.470 -0.005 0.000 0.521 76 S C -0.356 174.345 174.600 0.168 0.000 0.696 76 S CA 0.258 58.542 58.200 0.140 0.000 1.382 76 S CB -0.656 62.710 63.200 0.277 0.000 0.981 76 S HN 0.380 nan 8.310 nan 0.000 0.813 77 V N 3.008 123.038 119.914 0.193 0.000 2.850 77 V HA 0.875 4.992 4.120 -0.005 0.000 0.315 77 V C -1.276 175.044 176.094 0.377 0.000 1.064 77 V CA -1.372 61.068 62.300 0.234 0.000 0.979 77 V CB 1.832 33.762 31.823 0.179 0.000 1.039 77 V HN 0.442 nan 8.190 nan 0.000 0.452 78 P HA 0.166 nan 4.420 nan 0.000 0.249 78 P C 0.007 177.435 177.300 0.213 0.000 1.229 78 P CA 0.676 63.946 63.100 0.283 0.000 0.788 78 P CB 0.413 32.284 31.700 0.284 0.000 1.072 79 E N -0.097 120.217 120.200 0.190 0.000 2.406 79 E HA 0.355 4.702 4.350 -0.005 0.000 0.297 79 E C -1.768 174.891 176.600 0.098 0.000 0.917 79 E CA -0.871 55.531 56.400 0.003 0.000 0.795 79 E CB 1.047 30.761 29.700 0.023 0.000 1.285 79 E HN 0.021 nan 8.360 nan 0.000 0.400 80 W N 2.860 124.139 121.300 -0.036 0.000 2.992 80 W HA 0.640 5.297 4.660 -0.005 0.000 0.342 80 W C 0.229 176.719 176.519 -0.049 0.000 1.176 80 W CA -0.222 57.074 57.345 -0.083 0.000 1.118 80 W CB 0.630 29.983 29.460 -0.179 0.000 1.457 80 W HN 0.301 nan 8.180 nan 0.000 0.573 81 S N -0.763 115.100 115.700 0.272 0.000 2.613 81 S HA 0.322 4.789 4.470 -0.005 0.000 0.235 81 S C -0.062 174.804 174.600 0.444 0.000 1.073 81 S CA 0.459 58.815 58.200 0.261 0.000 0.899 81 S CB -0.482 62.897 63.200 0.299 0.000 0.818 81 S HN 0.821 nan 8.310 nan 0.000 0.484 82 Y N -0.759 119.665 120.300 0.207 0.000 2.818 82 Y HA 0.822 5.369 4.550 -0.004 0.000 0.322 82 Y C -1.131 174.779 175.900 0.017 0.000 1.323 82 Y CA -1.884 56.294 58.100 0.130 0.000 1.090 82 Y CB 0.918 39.406 38.460 0.047 0.000 1.328 82 Y HN -0.025 nan 8.280 nan 0.000 0.482 83 I N 2.566 123.086 120.570 -0.084 0.000 2.465 83 I HA 0.352 4.519 4.170 -0.005 0.000 0.291 83 I C -0.940 174.997 176.117 -0.300 0.000 1.014 83 I CA -0.955 60.117 61.300 -0.380 0.000 1.093 83 I CB 2.060 39.849 38.000 -0.351 0.000 1.267 83 I HN 0.535 nan 8.210 nan 0.000 0.431 84 M N 5.844 125.199 119.600 -0.408 0.000 2.080 84 M HA 0.400 4.877 4.480 -0.005 0.000 0.350 84 M C -0.462 175.680 176.300 -0.264 0.000 1.173 84 M CA -0.155 54.982 55.300 -0.272 0.000 1.052 84 M CB 1.156 33.590 32.600 -0.277 0.000 1.577 84 M HN 0.497 nan 8.290 nan 0.000 0.455 85 E N 2.143 122.230 120.200 -0.188 0.000 2.299 85 E HA 0.462 4.809 4.350 -0.005 0.000 0.265 85 E C -0.965 175.564 176.600 -0.118 0.000 0.911 85 E CA -0.890 55.410 56.400 -0.167 0.000 0.789 85 E CB 2.642 32.252 29.700 -0.149 0.000 1.246 85 E HN 0.496 nan 8.360 nan 0.000 0.427 86 K N 1.060 121.400 120.400 -0.100 0.000 2.126 86 K HA 0.113 4.430 4.320 -0.005 0.000 0.257 86 K C -0.285 176.283 176.600 -0.054 0.000 1.007 86 K CA -0.366 55.879 56.287 -0.071 0.000 0.928 86 K CB 0.697 33.160 32.500 -0.061 0.000 1.013 86 K HN 0.308 nan 8.250 nan 0.000 0.473 87 E N 2.523 122.699 120.200 -0.040 0.000 2.081 87 E HA -0.025 4.322 4.350 -0.005 0.000 0.270 87 E C -1.267 175.324 176.600 -0.015 0.000 1.180 87 E CA 0.173 56.558 56.400 -0.024 0.000 0.926 87 E CB -0.454 29.236 29.700 -0.016 0.000 1.035 87 E HN 0.451 nan 8.360 nan 0.000 0.418 88 N N 4.127 122.821 118.700 -0.009 0.000 2.781 88 N HA -0.098 4.639 4.740 -0.005 0.000 0.267 88 N C -2.372 173.134 175.510 -0.007 0.000 1.172 88 N CA 0.357 53.407 53.050 0.000 0.000 0.659 88 N CB -1.026 37.464 38.487 0.005 0.000 0.941 88 N HN 0.451 nan 8.380 nan 0.000 0.563 89 P HA -0.034 nan 4.420 nan 0.000 0.230 89 P C 1.225 178.518 177.300 -0.012 0.000 1.158 89 P CA 0.455 63.542 63.100 -0.020 0.000 0.769 89 P CB 0.375 32.060 31.700 -0.025 0.000 0.807 90 R N -0.728 119.772 120.500 0.000 0.000 2.198 90 R HA -0.161 4.176 4.340 -0.005 0.000 0.155 90 R C -0.724 175.579 176.300 0.006 0.000 0.877 90 R CA 2.045 58.146 56.100 0.002 0.000 1.870 90 R CB -2.259 28.038 30.300 -0.006 0.000 0.812 90 R HN 0.197 nan 8.270 nan 0.000 0.662 91 D N 0.775 121.177 120.400 0.003 0.000 2.524 91 D HA 0.428 5.065 4.640 -0.005 0.000 0.222 91 D C 0.593 176.909 176.300 0.027 0.000 1.142 91 D CA 0.832 54.838 54.000 0.010 0.000 0.973 91 D CB 0.745 41.546 40.800 0.002 0.000 1.025 91 D HN 0.510 nan 8.370 nan 0.000 0.519 92 G N 0.700 109.523 108.800 0.040 0.000 2.727 92 G HA2 0.234 4.192 3.960 -0.005 0.000 0.212 92 G HA3 0.234 4.192 3.960 -0.005 0.000 0.212 92 G C 0.121 175.084 174.900 0.105 0.000 2.076 92 G CA -0.317 44.815 45.100 0.054 0.000 0.744 92 G HN 0.338 nan 8.290 nan 0.000 0.775 93 L N 2.623 123.922 121.223 0.128 0.000 2.352 93 L HA 0.170 4.508 4.340 -0.005 0.000 0.272 93 L C 1.889 178.898 176.870 0.231 0.000 1.109 93 L CA -0.785 54.208 54.840 0.254 0.000 0.952 93 L CB 0.816 43.020 42.059 0.242 0.000 1.314 93 L HN 0.692 nan 8.230 nan 0.000 0.427 94 c N 1.209 119.890 118.600 0.136 0.000 2.413 94 c HA -0.199 4.368 4.570 -0.005 0.000 0.277 94 c C 1.200 175.338 174.090 0.081 0.000 1.265 94 c CA 0.020 56.359 56.329 0.017 0.000 1.752 94 c CB -1.030 41.403 42.510 -0.129 0.000 1.998 94 c HN 0.600 nan 8.230 nan 0.000 0.489 95 Y N 4.691 125.049 120.300 0.096 0.000 2.404 95 Y HA 0.430 4.977 4.550 -0.005 0.000 0.344 95 Y C -1.930 174.126 175.900 0.260 0.000 0.995 95 Y CA -2.754 55.478 58.100 0.221 0.000 1.201 95 Y CB 0.687 39.361 38.460 0.358 0.000 1.151 95 Y HN 0.241 nan 8.280 nan 0.000 0.517 96 P HA 0.199 nan 4.420 nan 0.000 0.268 96 P C -0.187 177.263 177.300 0.250 0.000 1.205 96 P CA 0.623 63.806 63.100 0.139 0.000 0.771 96 P CB 1.721 33.425 31.700 0.007 0.000 0.858 97 G N 1.237 110.159 108.800 0.204 0.000 2.927 97 G HA2 0.495 4.452 3.960 -0.005 0.000 0.111 97 G HA3 0.495 4.452 3.960 -0.005 0.000 0.111 97 G C -0.890 174.094 174.900 0.140 0.000 1.198 97 G CA 0.409 45.619 45.100 0.184 0.000 1.382 97 G HN 0.898 nan 8.290 nan 0.000 0.663 98 S N -1.570 114.223 115.700 0.155 0.000 2.686 98 S HA 0.584 5.051 4.470 -0.005 0.000 0.273 98 S C -2.064 172.649 174.600 0.188 0.000 1.060 98 S CA -0.548 57.736 58.200 0.140 0.000 0.845 98 S CB 1.136 64.395 63.200 0.099 0.000 1.086 98 S HN 1.544 nan 8.310 nan 0.000 0.461 99 F N 1.962 121.922 119.950 0.018 0.000 2.941 99 F HA 0.431 4.955 4.527 -0.005 0.000 0.359 99 F C -0.393 175.470 175.800 0.105 0.000 1.231 99 F CA -0.705 57.312 58.000 0.029 0.000 1.089 99 F CB 1.258 40.133 39.000 -0.208 0.000 1.407 99 F HN 0.713 nan 8.300 nan 0.000 0.538 100 N N 4.646 123.557 118.700 0.351 0.000 2.454 100 N HA -0.006 4.731 4.740 -0.005 0.000 0.254 100 N C -0.252 175.519 175.510 0.435 0.000 1.228 100 N CA 0.863 54.079 53.050 0.277 0.000 0.900 100 N CB 0.403 38.940 38.487 0.083 0.000 1.089 100 N HN 0.643 nan 8.380 nan 0.000 0.449 101 D N 0.412 121.009 120.400 0.329 0.000 2.689 101 D HA -0.247 4.390 4.640 -0.005 0.000 0.237 101 D C 0.586 177.230 176.300 0.573 0.000 1.148 101 D CA 0.519 54.756 54.000 0.394 0.000 0.656 101 D CB -0.930 40.050 40.800 0.300 0.000 1.050 101 D HN 0.597 nan 8.370 nan 0.000 0.426 102 Y N 0.707 121.153 120.300 0.242 0.000 2.184 102 Y HA -0.091 4.457 4.550 -0.005 0.000 0.290 102 Y C 2.074 177.957 175.900 -0.029 0.000 1.129 102 Y CA 1.944 60.062 58.100 0.031 0.000 1.144 102 Y CB 0.045 38.482 38.460 -0.039 0.000 0.995 102 Y HN -0.025 nan 8.280 nan 0.000 0.513 103 E N 0.248 120.405 120.200 -0.071 0.000 2.110 103 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 103 E C 2.117 178.644 176.600 -0.122 0.000 0.988 103 E CA 1.423 57.699 56.400 -0.205 0.000 0.804 103 E CB -0.135 29.507 29.700 -0.097 0.000 0.745 103 E HN 0.418 nan 8.360 nan 0.000 0.458 104 E N 0.125 120.358 120.200 0.055 0.000 2.051 104 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 104 E C 2.125 178.778 176.600 0.088 0.000 0.991 104 E CA 0.594 57.092 56.400 0.164 0.000 0.799 104 E CB -0.330 29.581 29.700 0.352 0.000 0.748 104 E HN 0.187 nan 8.360 nan 0.000 0.449 105 L N 1.960 123.141 121.223 -0.070 0.000 2.042 105 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 105 L C 2.036 178.669 176.870 -0.394 0.000 1.076 105 L CA 1.882 56.370 54.840 -0.587 0.000 0.749 105 L CB -0.286 41.214 42.059 -0.931 0.000 0.893 105 L HN -0.023 nan 8.230 nan 0.000 0.432 106 K N -1.532 118.642 120.400 -0.377 0.000 2.057 106 K HA -0.236 4.081 4.320 -0.005 0.000 0.207 106 K C 2.197 178.702 176.600 -0.159 0.000 1.049 106 K CA 1.561 57.651 56.287 -0.327 0.000 0.931 106 K CB -0.678 31.548 32.500 -0.457 0.000 0.714 106 K HN 0.571 nan 8.250 nan 0.000 0.440 107 H N 1.092 120.050 119.070 -0.186 0.000 2.387 107 H HA -0.101 4.453 4.556 -0.005 0.000 0.299 107 H C 2.138 177.421 175.328 -0.074 0.000 1.090 107 H CA 1.125 57.108 56.048 -0.107 0.000 1.332 107 H CB 0.192 29.908 29.762 -0.077 0.000 1.386 107 H HN 0.059 nan 8.280 nan 0.000 0.516 108 L N 0.664 121.846 121.223 -0.069 0.000 2.083 108 L HA -0.129 4.208 4.340 -0.005 0.000 0.209 108 L C 1.796 178.590 176.870 -0.127 0.000 1.083 108 L CA 1.179 55.959 54.840 -0.100 0.000 0.752 108 L CB -0.529 41.469 42.059 -0.101 0.000 0.899 108 L HN 0.184 nan 8.230 nan 0.000 0.433 109 L N -0.523 120.627 121.223 -0.121 0.000 2.591 109 L HA 0.103 4.440 4.340 -0.005 0.000 0.228 109 L C 2.555 179.502 176.870 0.129 0.000 1.133 109 L CA 1.314 56.145 54.840 -0.015 0.000 0.880 109 L CB -1.083 40.946 42.059 -0.050 0.000 1.033 109 L HN 0.526 nan 8.230 nan 0.000 0.450 110 S N -2.587 113.108 115.700 -0.007 0.000 2.419 110 S HA -0.032 4.435 4.470 -0.005 0.000 0.233 110 S C 1.073 175.798 174.600 0.209 0.000 1.016 110 S CA 0.708 58.945 58.200 0.062 0.000 0.974 110 S CB -0.122 63.036 63.200 -0.069 0.000 0.786 110 S HN 0.354 nan 8.310 nan 0.000 0.492 111 S N -0.740 114.953 115.700 -0.011 0.000 2.546 111 S HA 0.672 5.139 4.470 -0.005 0.000 0.272 111 S C -1.451 172.889 174.600 -0.433 0.000 1.140 111 S CA -0.573 57.511 58.200 -0.194 0.000 0.920 111 S CB 1.885 65.008 63.200 -0.129 0.000 1.083 111 S HN 0.273 nan 8.310 nan 0.000 0.476 112 V N 5.234 124.699 119.914 -0.747 0.000 2.932 112 V HA 0.498 4.615 4.120 -0.005 0.000 0.307 112 V C 0.669 176.466 176.094 -0.495 0.000 1.147 112 V CA -0.752 61.138 62.300 -0.683 0.000 0.951 112 V CB 2.208 33.379 31.823 -1.086 0.000 1.031 112 V HN 1.000 nan 8.190 nan 0.000 0.426 113 K N 1.954 122.202 120.400 -0.253 0.000 2.128 113 K HA 0.138 4.455 4.320 -0.005 0.000 0.202 113 K C 0.402 176.999 176.600 -0.005 0.000 1.050 113 K CA 0.690 56.904 56.287 -0.122 0.000 0.966 113 K CB 0.233 32.694 32.500 -0.064 0.000 0.759 113 K HN 0.801 nan 8.250 nan 0.000 0.454 114 H N -1.481 117.528 119.070 -0.102 0.000 2.947 114 H HA 0.189 4.742 4.556 -0.005 0.000 0.354 114 H C -2.211 173.162 175.328 0.074 0.000 1.085 114 H CA -0.685 55.352 56.048 -0.017 0.000 1.253 114 H CB 1.335 31.095 29.762 -0.003 0.000 1.757 114 H HN 0.012 nan 8.280 nan 0.000 0.523 115 F N 4.867 124.462 119.950 -0.592 0.000 2.716 115 F HA 0.278 4.803 4.527 -0.004 0.000 0.354 115 F C -1.252 174.391 175.800 -0.262 0.000 1.168 115 F CA -0.368 57.440 58.000 -0.321 0.000 1.045 115 F CB 1.075 40.025 39.000 -0.083 0.000 1.311 115 F HN 0.558 nan 8.300 nan 0.000 0.477 116 E N 5.795 125.592 120.200 -0.671 0.000 2.210 116 E HA 0.242 4.589 4.350 -0.005 0.000 0.266 116 E C -1.160 175.213 176.600 -0.377 0.000 0.883 116 E CA -0.943 55.223 56.400 -0.390 0.000 0.761 116 E CB 1.511 31.085 29.700 -0.209 0.000 1.156 116 E HN 0.527 nan 8.360 nan 0.000 0.412 117 K N 3.221 123.458 120.400 -0.272 0.000 2.298 117 K HA 0.305 4.622 4.320 -0.005 0.000 0.280 117 K C -1.228 175.225 176.600 -0.244 0.000 1.032 117 K CA -0.324 55.724 56.287 -0.398 0.000 0.958 117 K CB 1.287 33.574 32.500 -0.355 0.000 0.978 117 K HN 0.322 nan 8.250 nan 0.000 0.472 118 V N 4.366 124.140 119.914 -0.234 0.000 2.777 118 V HA 0.273 4.390 4.120 -0.005 0.000 0.306 118 V C -1.210 174.852 176.094 -0.052 0.000 1.112 118 V CA -0.980 61.278 62.300 -0.070 0.000 0.917 118 V CB 1.711 33.475 31.823 -0.099 0.000 1.018 118 V HN 0.905 nan 8.190 nan 0.000 0.426 119 K N 5.876 126.254 120.400 -0.037 0.000 2.412 119 K HA 0.329 4.647 4.320 -0.005 0.000 0.284 119 K C 0.587 176.980 176.600 -0.346 0.000 1.046 119 K CA 0.544 56.581 56.287 -0.417 0.000 0.999 119 K CB 0.674 32.934 32.500 -0.399 0.000 0.941 119 K HN 0.826 nan 8.250 nan 0.000 0.474 120 I N 1.424 121.734 120.570 -0.433 0.000 4.338 120 I HA 0.155 4.323 4.170 -0.005 0.000 0.315 120 I C -0.049 175.918 176.117 -0.250 0.000 1.262 120 I CA -0.392 60.636 61.300 -0.455 0.000 1.298 120 I CB 0.397 37.891 38.000 -0.844 0.000 1.257 120 I HN 0.350 nan 8.210 nan 0.000 0.444 121 L N 3.645 124.715 121.223 -0.255 0.000 2.488 121 L HA 0.544 4.882 4.340 -0.005 0.000 0.250 121 L C -2.607 174.121 176.870 -0.237 0.000 1.280 121 L CA -1.540 53.170 54.840 -0.217 0.000 0.929 121 L CB 0.967 42.939 42.059 -0.144 0.000 1.200 121 L HN -0.123 nan 8.230 nan 0.000 0.495 122 P HA -0.015 nan 4.420 nan 0.000 0.262 122 P C 0.663 177.887 177.300 -0.128 0.000 1.182 122 P CA 0.128 63.110 63.100 -0.196 0.000 0.761 122 P CB 0.894 32.498 31.700 -0.159 0.000 0.795 123 K N 2.602 122.987 120.400 -0.025 0.000 2.113 123 K HA -0.246 4.071 4.320 -0.005 0.000 0.208 123 K C 0.951 177.612 176.600 0.102 0.000 1.047 123 K CA 1.838 58.197 56.287 0.120 0.000 0.928 123 K CB -0.204 32.359 32.500 0.105 0.000 0.716 123 K HN 0.447 nan 8.250 nan 0.000 0.446 124 D N 0.241 120.650 120.400 0.015 0.000 2.133 124 D HA -0.201 4.437 4.640 -0.005 0.000 0.192 124 D C 1.736 178.032 176.300 -0.006 0.000 1.001 124 D CA 1.377 55.381 54.000 0.006 0.000 0.844 124 D CB -0.279 40.507 40.800 -0.023 0.000 0.944 124 D HN 0.268 nan 8.370 nan 0.000 0.447 125 R N -0.578 119.862 120.500 -0.101 0.000 2.316 125 R HA -0.012 4.325 4.340 -0.005 0.000 0.202 125 R C 0.756 176.959 176.300 -0.162 0.000 1.029 125 R CA 0.071 56.069 56.100 -0.169 0.000 1.018 125 R CB -0.233 29.902 30.300 -0.275 0.000 0.888 125 R HN 0.290 nan 8.270 nan 0.000 0.471 126 W N 2.688 123.985 121.300 -0.006 0.000 2.423 126 W HA 0.007 4.664 4.660 -0.005 0.000 0.447 126 W C 0.584 177.127 176.519 0.040 0.000 0.711 126 W CA -0.390 56.974 57.345 0.033 0.000 2.283 126 W CB -0.334 29.129 29.460 0.005 0.000 0.914 126 W HN -0.036 nan 8.180 nan 0.000 0.641 127 T N -2.062 112.591 114.554 0.164 0.000 2.937 127 T HA -0.006 4.341 4.350 -0.005 0.000 0.316 127 T C 0.812 175.537 174.700 0.041 0.000 1.079 127 T CA 0.472 62.615 62.100 0.072 0.000 1.131 127 T CB 1.333 70.209 68.868 0.014 0.000 1.000 127 T HN 0.536 nan 8.240 nan 0.000 0.549 128 Q N -0.535 119.212 119.800 -0.088 0.000 2.942 128 Q HA -0.150 4.187 4.340 -0.005 0.000 0.162 128 Q C -0.289 175.351 176.000 -0.600 0.000 0.610 128 Q CA 1.314 56.923 55.803 -0.324 0.000 1.182 128 Q CB -1.057 27.447 28.738 -0.391 0.000 0.917 128 Q HN 0.963 nan 8.270 nan 0.000 1.114 129 H N -0.649 118.359 119.070 -0.104 0.000 2.865 129 H HA 0.415 4.968 4.556 -0.005 0.000 0.372 129 H C -0.383 174.856 175.328 -0.149 0.000 1.173 129 H CA -0.390 55.525 56.048 -0.222 0.000 1.147 129 H CB 1.797 31.328 29.762 -0.385 0.000 1.805 129 H HN -0.107 nan 8.280 nan 0.000 0.553 130 T N 0.705 115.225 114.554 -0.056 0.000 2.910 130 T HA 0.159 4.507 4.350 -0.005 0.000 0.293 130 T C 0.918 175.542 174.700 -0.125 0.000 1.015 130 T CA 0.077 62.118 62.100 -0.099 0.000 1.094 130 T CB 0.969 69.743 68.868 -0.156 0.000 0.968 130 T HN 0.602 nan 8.240 nan 0.000 0.521 131 T N 0.403 114.895 114.554 -0.103 0.000 3.009 131 T HA 0.063 4.410 4.350 -0.005 0.000 0.267 131 T C 2.013 176.662 174.700 -0.085 0.000 0.942 131 T CA 0.262 62.319 62.100 -0.071 0.000 0.883 131 T CB 0.165 69.049 68.868 0.027 0.000 1.192 131 T HN 0.777 nan 8.240 nan 0.000 0.524 132 T N -0.331 114.151 114.554 -0.121 0.000 3.107 132 T HA 0.289 4.636 4.350 -0.005 0.000 0.249 132 T C 1.312 175.903 174.700 -0.182 0.000 1.096 132 T CA 0.134 62.172 62.100 -0.104 0.000 1.012 132 T CB -0.331 68.486 68.868 -0.084 0.000 0.977 132 T HN 0.279 nan 8.240 nan 0.000 0.527 133 G N 0.197 108.790 108.800 -0.344 0.000 2.238 133 G HA2 0.422 4.379 3.960 -0.005 0.000 0.234 133 G HA3 0.422 4.379 3.960 -0.005 0.000 0.234 133 G C 0.204 174.906 174.900 -0.330 0.000 1.181 133 G CA -0.012 44.726 45.100 -0.604 0.000 0.871 133 G HN 0.818 nan 8.290 nan 0.000 0.490 134 G N -0.684 107.975 108.800 -0.236 0.000 2.660 134 G HA2 0.692 4.650 3.960 -0.005 0.000 0.290 134 G HA3 0.692 4.650 3.960 -0.005 0.000 0.290 134 G C -1.039 174.000 174.900 0.232 0.000 1.432 134 G CA 0.375 45.547 45.100 0.120 0.000 0.807 134 G HN 1.285 nan 8.290 nan 0.000 0.485 135 S N -1.330 114.607 115.700 0.394 0.000 2.627 135 S HA 0.566 5.034 4.470 -0.005 0.000 0.283 135 S C 1.004 175.738 174.600 0.223 0.000 1.127 135 S CA -0.502 57.919 58.200 0.369 0.000 0.863 135 S CB 2.186 65.766 63.200 0.635 0.000 1.121 135 S HN 0.540 nan 8.310 nan 0.000 0.479 136 R N 1.731 122.323 120.500 0.153 0.000 2.115 136 R HA 0.202 4.539 4.340 -0.005 0.000 0.230 136 R C 2.187 178.530 176.300 0.072 0.000 1.111 136 R CA 2.038 58.191 56.100 0.089 0.000 0.976 136 R CB -1.167 29.169 30.300 0.061 0.000 0.870 136 R HN 0.748 nan 8.270 nan 0.000 0.445 137 A N -1.163 121.705 122.820 0.079 0.000 2.067 137 A HA -0.095 4.223 4.320 -0.005 0.000 0.219 137 A C 1.271 178.864 177.584 0.016 0.000 1.158 137 A CA 1.286 53.342 52.037 0.031 0.000 0.661 137 A CB -0.359 18.633 19.000 -0.013 0.000 0.801 137 A HN 0.404 nan 8.150 nan 0.000 0.452 138 c N 0.693 119.315 118.600 0.037 0.000 2.395 138 c HA 0.634 5.201 4.570 -0.005 0.000 0.315 138 c C 1.287 175.370 174.090 -0.013 0.000 1.399 138 c CA -0.982 55.318 56.329 -0.048 0.000 1.788 138 c CB -2.031 40.399 42.510 -0.135 0.000 2.564 138 c HN 0.651 nan 8.230 nan 0.000 0.552 139 A N 0.636 123.461 122.820 0.009 0.000 2.561 139 A HA 0.377 4.694 4.320 -0.005 0.000 0.234 139 A C -0.034 177.555 177.584 0.008 0.000 1.055 139 A CA 0.694 52.741 52.037 0.018 0.000 0.756 139 A CB 0.250 19.260 19.000 0.017 0.000 0.986 139 A HN 0.413 nan 8.150 nan 0.000 0.505 140 V N 3.002 122.927 119.914 0.018 0.000 2.305 140 V HA 0.341 4.458 4.120 -0.005 0.000 0.275 140 V C 0.369 176.472 176.094 0.016 0.000 1.020 140 V CA 0.473 62.782 62.300 0.015 0.000 0.811 140 V CB 0.330 32.167 31.823 0.023 0.000 1.031 140 V HN 1.307 nan 8.190 nan 0.000 0.439 141 S N 3.706 119.413 115.700 0.011 0.000 3.812 141 S HA -0.176 4.291 4.470 -0.005 0.000 0.341 141 S C 1.377 175.984 174.600 0.011 0.000 1.057 141 S CA 1.280 59.487 58.200 0.010 0.000 1.015 141 S CB -1.301 61.905 63.200 0.011 0.000 0.893 141 S HN 2.140 nan 8.310 nan 0.000 0.476 142 G N -0.011 108.796 108.800 0.012 0.000 2.162 142 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.260 142 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.260 142 G C -0.321 174.589 174.900 0.017 0.000 0.976 142 G CA 0.245 45.352 45.100 0.013 0.000 0.655 142 G HN 0.631 nan 8.290 nan 0.000 0.533 143 N N 1.116 119.828 118.700 0.020 0.000 2.392 143 N HA 0.500 5.238 4.740 -0.005 0.000 0.283 143 N C -2.777 172.755 175.510 0.037 0.000 1.003 143 N CA -1.708 51.357 53.050 0.025 0.000 0.892 143 N CB 1.734 40.235 38.487 0.024 0.000 1.193 143 N HN -0.071 nan 8.380 nan 0.000 0.487 144 P HA -0.036 nan 4.420 nan 0.000 0.257 144 P C -0.218 177.132 177.300 0.083 0.000 1.162 144 P CA 0.744 63.883 63.100 0.065 0.000 0.762 144 P CB 0.547 32.277 31.700 0.051 0.000 0.753 145 S N 2.876 118.646 115.700 0.116 0.000 2.911 145 S HA 0.826 5.293 4.470 -0.005 0.000 0.319 145 S C -1.600 173.164 174.600 0.273 0.000 1.154 145 S CA -0.445 57.845 58.200 0.150 0.000 0.857 145 S CB 0.620 63.874 63.200 0.090 0.000 1.279 145 S HN 0.211 nan 8.310 nan 0.000 0.593 146 F N 0.091 120.061 119.950 0.033 0.000 2.745 146 F HA 0.600 5.124 4.527 -0.005 0.000 0.316 146 F C -1.613 174.175 175.800 -0.020 0.000 1.155 146 F CA -1.534 56.483 58.000 0.028 0.000 0.937 146 F CB 0.722 39.839 39.000 0.195 0.000 1.361 146 F HN 0.580 nan 8.300 nan 0.000 0.472 147 F N 4.416 123.912 119.950 -0.757 0.000 2.539 147 F HA 0.115 4.639 4.527 -0.005 0.000 0.393 147 F C 1.681 177.444 175.800 -0.061 0.000 1.032 147 F CA 0.138 57.870 58.000 -0.447 0.000 1.120 147 F CB 0.104 38.706 39.000 -0.663 0.000 1.014 147 F HN 0.278 nan 8.300 nan 0.000 0.546 148 R N 2.082 122.658 120.500 0.128 0.000 2.139 148 R HA -0.200 4.138 4.340 -0.005 0.000 0.243 148 R C 1.290 177.721 176.300 0.218 0.000 1.145 148 R CA 1.184 57.377 56.100 0.156 0.000 0.976 148 R CB -0.318 30.026 30.300 0.074 0.000 0.866 148 R HN 0.601 nan 8.270 nan 0.000 0.449 149 N N -0.447 118.370 118.700 0.195 0.000 2.412 149 N HA 0.031 4.769 4.740 -0.005 0.000 0.184 149 N C 0.386 176.073 175.510 0.294 0.000 1.101 149 N CA 0.548 53.748 53.050 0.251 0.000 0.881 149 N CB 0.323 38.895 38.487 0.141 0.000 0.969 149 N HN 0.093 nan 8.380 nan 0.000 0.459 150 M N -0.075 119.711 119.600 0.311 0.000 2.821 150 M HA 0.429 4.906 4.480 -0.005 0.000 0.304 150 M C -0.366 176.191 176.300 0.429 0.000 1.233 150 M CA -0.938 54.571 55.300 0.347 0.000 0.851 150 M CB 1.603 34.433 32.600 0.383 0.000 1.723 150 M HN -0.444 nan 8.290 nan 0.000 0.493 151 V N 0.987 121.090 119.914 0.316 0.000 2.447 151 V HA 0.224 4.341 4.120 -0.005 0.000 0.292 151 V C -1.364 174.765 176.094 0.060 0.000 1.021 151 V CA -0.665 61.737 62.300 0.170 0.000 0.850 151 V CB 1.964 33.836 31.823 0.081 0.000 1.005 151 V HN 0.856 nan 8.190 nan 0.000 0.426 152 W N 7.242 128.339 121.300 -0.339 0.000 2.430 152 W HA 0.422 5.079 4.660 -0.004 0.000 0.380 152 W C -0.272 176.030 176.519 -0.363 0.000 1.045 152 W CA -1.473 55.575 57.345 -0.495 0.000 1.547 152 W CB 0.190 29.090 29.460 -0.935 0.000 1.554 152 W HN 0.464 nan 8.180 nan 0.000 0.378 153 L N 7.238 128.484 121.223 0.039 0.000 2.530 153 L HA 0.056 4.394 4.340 -0.005 0.000 0.273 153 L C 1.225 178.161 176.870 0.110 0.000 1.141 153 L CA 0.493 55.254 54.840 -0.131 0.000 0.905 153 L CB -0.267 41.523 42.059 -0.449 0.000 1.202 153 L HN 0.295 nan 8.230 nan 0.000 0.473 154 T N 0.048 114.538 114.554 -0.106 0.000 2.807 154 T HA 0.470 4.817 4.350 -0.005 0.000 0.277 154 T C -0.328 174.374 174.700 0.004 0.000 1.006 154 T CA -1.230 60.789 62.100 -0.135 0.000 1.006 154 T CB 1.502 70.068 68.868 -0.503 0.000 1.274 154 T HN 0.506 nan 8.240 nan 0.000 0.569 155 K N 0.332 120.743 120.400 0.018 0.000 2.326 155 K HA 0.369 4.686 4.320 -0.005 0.000 0.275 155 K C -0.389 176.177 176.600 -0.057 0.000 1.018 155 K CA -0.725 55.604 56.287 0.070 0.000 0.962 155 K CB 0.620 33.163 32.500 0.071 0.000 0.953 155 K HN 0.654 nan 8.250 nan 0.000 0.475 156 K N 2.110 122.465 120.400 -0.074 0.000 2.213 156 K HA 0.298 4.615 4.320 -0.005 0.000 0.270 156 K C 0.420 176.981 176.600 -0.065 0.000 1.002 156 K CA 0.272 56.505 56.287 -0.089 0.000 0.868 156 K CB 1.004 33.431 32.500 -0.121 0.000 1.093 156 K HN 0.870 nan 8.250 nan 0.000 0.454 157 G N 2.305 111.071 108.800 -0.058 0.000 2.596 157 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.304 157 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.304 157 G C 0.198 175.079 174.900 -0.032 0.000 1.189 157 G CA 0.348 45.422 45.100 -0.043 0.000 0.986 157 G HN 0.560 nan 8.290 nan 0.000 0.548 158 S N 1.599 117.290 115.700 -0.016 0.000 2.711 158 S HA 0.456 4.924 4.470 -0.005 0.000 0.247 158 S C -0.114 174.500 174.600 0.024 0.000 1.079 158 S CA -0.160 58.041 58.200 0.001 0.000 1.050 158 S CB -0.010 63.191 63.200 0.002 0.000 0.885 158 S HN 0.600 nan 8.310 nan 0.000 0.498 159 N N 0.957 119.670 118.700 0.023 0.000 2.310 159 N HA 0.325 5.062 4.740 -0.005 0.000 0.292 159 N C -1.792 173.766 175.510 0.081 0.000 1.049 159 N CA -0.399 52.679 53.050 0.046 0.000 0.849 159 N CB 1.449 39.938 38.487 0.004 0.000 1.532 159 N HN 0.288 nan 8.380 nan 0.000 0.479 160 Y N 3.733 124.049 120.300 0.026 0.000 2.787 160 Y HA 0.457 5.005 4.550 -0.005 0.000 0.352 160 Y C -2.311 173.651 175.900 0.103 0.000 1.027 160 Y CA -1.924 56.230 58.100 0.089 0.000 1.219 160 Y CB 0.980 39.528 38.460 0.147 0.000 1.110 160 Y HN 0.420 nan 8.280 nan 0.000 0.614 161 P HA -0.013 nan 4.420 nan 0.000 0.269 161 P C -0.494 176.982 177.300 0.293 0.000 1.215 161 P CA -0.054 63.115 63.100 0.115 0.000 0.780 161 P CB 0.759 32.422 31.700 -0.062 0.000 0.898 162 V N 0.821 120.888 119.914 0.255 0.000 2.780 162 V HA 0.037 4.155 4.120 -0.005 0.000 0.301 162 V C 0.887 177.162 176.094 0.301 0.000 1.168 162 V CA 0.476 62.931 62.300 0.258 0.000 1.305 162 V CB -1.135 30.802 31.823 0.189 0.000 0.858 162 V HN 0.688 nan 8.190 nan 0.000 0.502 163 A N 6.053 129.008 122.820 0.226 0.000 2.274 163 A HA 0.666 4.983 4.320 -0.005 0.000 0.309 163 A C 0.029 177.767 177.584 0.258 0.000 1.226 163 A CA -0.658 51.451 52.037 0.118 0.000 0.853 163 A CB 0.458 19.231 19.000 -0.378 0.000 1.146 163 A HN 0.867 nan 8.150 nan 0.000 0.518 164 K N 1.145 121.787 120.400 0.403 0.000 2.371 164 K HA 0.699 5.017 4.320 -0.005 0.000 0.251 164 K C -0.336 176.412 176.600 0.247 0.000 0.934 164 K CA -0.521 55.944 56.287 0.297 0.000 0.798 164 K CB 2.711 35.316 32.500 0.175 0.000 1.204 164 K HN 0.925 nan 8.250 nan 0.000 0.427 165 G N 0.575 109.511 108.800 0.226 0.000 2.732 165 G HA2 0.526 4.483 3.960 -0.005 0.000 0.296 165 G HA3 0.526 4.483 3.960 -0.005 0.000 0.296 165 G C -1.371 173.635 174.900 0.176 0.000 1.448 165 G CA -0.407 44.722 45.100 0.048 0.000 0.911 165 G HN 0.420 nan 8.290 nan 0.000 0.528 166 S N -0.783 114.978 115.700 0.102 0.000 2.618 166 S HA 0.792 5.259 4.470 -0.005 0.000 0.277 166 S C -1.897 172.818 174.600 0.191 0.000 1.138 166 S CA -0.676 57.609 58.200 0.142 0.000 0.844 166 S CB 2.108 65.344 63.200 0.059 0.000 1.127 166 S HN 0.977 nan 8.310 nan 0.000 0.474 167 Y N 1.910 122.238 120.300 0.046 0.000 2.323 167 Y HA 0.441 4.988 4.550 -0.005 0.000 0.322 167 Y C -1.229 174.693 175.900 0.037 0.000 1.133 167 Y CA -0.637 57.484 58.100 0.035 0.000 1.093 167 Y CB 1.053 39.545 38.460 0.053 0.000 1.203 167 Y HN 0.688 nan 8.280 nan 0.000 0.427 168 N N 4.689 123.016 118.700 -0.623 0.000 2.422 168 N HA 0.071 4.808 4.740 -0.005 0.000 0.264 168 N C -0.896 174.096 175.510 -0.865 0.000 1.063 168 N CA -0.045 52.720 53.050 -0.475 0.000 0.959 168 N CB 0.686 39.034 38.487 -0.231 0.000 1.087 168 N HN 0.787 nan 8.380 nan 0.000 0.483 169 N N 2.540 120.996 118.700 -0.405 0.000 2.466 169 N HA 0.015 4.752 4.740 -0.005 0.000 0.263 169 N C 0.684 176.158 175.510 -0.061 0.000 1.178 169 N CA -0.008 52.959 53.050 -0.138 0.000 0.983 169 N CB 0.139 38.674 38.487 0.080 0.000 1.331 169 N HN 0.550 nan 8.380 nan 0.000 0.500 170 T N -1.216 113.340 114.554 0.003 0.000 3.037 170 T HA -0.054 4.293 4.350 -0.005 0.000 0.251 170 T C 1.861 176.635 174.700 0.124 0.000 1.079 170 T CA 0.470 62.704 62.100 0.223 0.000 1.067 170 T CB -0.449 68.536 68.868 0.195 0.000 0.948 170 T HN 0.373 nan 8.240 nan 0.000 0.496 171 S N 1.955 117.702 115.700 0.078 0.000 2.434 171 S HA -0.027 4.440 4.470 -0.005 0.000 0.243 171 S C 2.247 176.836 174.600 -0.019 0.000 1.045 171 S CA 1.578 59.810 58.200 0.054 0.000 1.019 171 S CB -1.348 61.889 63.200 0.062 0.000 0.811 171 S HN 1.497 nan 8.310 nan 0.000 0.485 172 G N 0.126 108.804 108.800 -0.204 0.000 2.194 172 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.236 172 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.236 172 G C -0.203 174.576 174.900 -0.202 0.000 0.987 172 G CA 0.213 45.178 45.100 -0.224 0.000 0.635 172 G HN 0.674 nan 8.290 nan 0.000 0.520 173 E N -0.204 119.902 120.200 -0.157 0.000 2.392 173 E HA 0.507 4.854 4.350 -0.005 0.000 0.269 173 E C -0.305 176.234 176.600 -0.102 0.000 0.924 173 E CA -0.942 55.403 56.400 -0.093 0.000 0.784 173 E CB 1.234 30.937 29.700 0.006 0.000 1.292 173 E HN 0.292 nan 8.360 nan 0.000 0.447 174 Q N 0.949 120.717 119.800 -0.053 0.000 2.392 174 Q HA 0.231 4.569 4.340 -0.005 0.000 0.262 174 Q C -0.615 175.412 176.000 0.046 0.000 1.003 174 Q CA 0.536 56.334 55.803 -0.008 0.000 0.888 174 Q CB 0.917 29.673 28.738 0.029 0.000 1.260 174 Q HN 0.322 nan 8.270 nan 0.000 0.435 175 M N 3.127 122.780 119.600 0.088 0.000 2.321 175 M HA 0.287 4.764 4.480 -0.005 0.000 0.315 175 M C -1.597 174.829 176.300 0.211 0.000 1.052 175 M CA -1.123 54.253 55.300 0.126 0.000 0.936 175 M CB 1.165 33.830 32.600 0.109 0.000 1.639 175 M HN 0.522 nan 8.290 nan 0.000 0.433 176 L N 7.267 128.647 121.223 0.263 0.000 2.295 176 L HA 0.517 4.854 4.340 -0.005 0.000 0.288 176 L C -1.514 175.611 176.870 0.424 0.000 1.079 176 L CA 0.352 55.408 54.840 0.360 0.000 0.830 176 L CB 0.026 42.282 42.059 0.329 0.000 1.200 176 L HN 0.609 nan 8.230 nan 0.000 0.438 177 I N 6.082 126.923 120.570 0.453 0.000 2.441 177 I HA 0.426 4.593 4.170 -0.005 0.000 0.295 177 I C -0.364 176.135 176.117 0.637 0.000 0.994 177 I CA -0.532 61.054 61.300 0.475 0.000 1.144 177 I CB 1.736 39.992 38.000 0.427 0.000 1.314 177 I HN 0.504 nan 8.210 nan 0.000 0.445 178 I N 5.000 125.915 120.570 0.575 0.000 2.509 178 I HA 0.460 4.627 4.170 -0.005 0.000 0.293 178 I C -0.954 175.505 176.117 0.570 0.000 1.020 178 I CA -0.460 61.154 61.300 0.524 0.000 1.088 178 I CB 1.700 39.906 38.000 0.344 0.000 1.267 178 I HN 0.684 nan 8.210 nan 0.000 0.430 179 W N 4.288 125.741 121.300 0.256 0.000 3.040 179 W HA 0.919 5.576 4.660 -0.004 0.000 0.344 179 W C -0.813 175.754 176.519 0.079 0.000 1.201 179 W CA -0.935 56.523 57.345 0.188 0.000 1.119 179 W CB 0.926 30.562 29.460 0.292 0.000 1.478 179 W HN 0.561 nan 8.180 nan 0.000 0.586 180 G N 0.074 108.890 108.800 0.027 0.000 2.680 180 G HA2 0.685 4.642 3.960 -0.005 0.000 0.290 180 G HA3 0.685 4.642 3.960 -0.005 0.000 0.290 180 G C -2.337 172.364 174.900 -0.332 0.000 1.355 180 G CA -1.080 43.700 45.100 -0.535 0.000 0.903 180 G HN 0.679 nan 8.290 nan 0.000 0.474 181 V N 0.624 120.234 119.914 -0.506 0.000 2.709 181 V HA 0.390 4.507 4.120 -0.005 0.000 0.308 181 V C -0.791 174.930 176.094 -0.623 0.000 1.062 181 V CA -0.863 61.174 62.300 -0.439 0.000 0.901 181 V CB 1.823 33.422 31.823 -0.373 0.000 1.003 181 V HN 0.874 nan 8.190 nan 0.000 0.425 182 H N 5.075 123.777 119.070 -0.614 0.000 2.552 182 H HA 0.424 4.977 4.556 -0.005 0.000 0.311 182 H C -1.131 173.906 175.328 -0.485 0.000 1.071 182 H CA -0.653 55.080 56.048 -0.525 0.000 1.307 182 H CB 0.796 30.352 29.762 -0.343 0.000 1.416 182 H HN 0.691 nan 8.280 nan 0.000 0.464 183 H N 6.592 125.366 119.070 -0.494 0.000 2.581 183 H HA 0.230 4.783 4.556 -0.005 0.000 0.308 183 H C -2.386 172.637 175.328 -0.508 0.000 1.040 183 H CA -2.036 53.774 56.048 -0.396 0.000 1.231 183 H CB 1.527 31.170 29.762 -0.198 0.000 1.396 183 H HN 0.563 nan 8.280 nan 0.000 0.467 184 P HA 0.169 nan 4.420 nan 0.000 0.282 184 P C 1.134 178.443 177.300 0.015 0.000 1.287 184 P CA -0.569 62.477 63.100 -0.090 0.000 0.792 184 P CB 1.289 33.031 31.700 0.070 0.000 1.163 185 I N -4.672 115.937 120.570 0.065 0.000 3.974 185 I HA 0.500 4.667 4.170 -0.005 0.000 0.334 185 I C -0.378 175.769 176.117 0.049 0.000 1.437 185 I CA 0.310 61.640 61.300 0.049 0.000 1.113 185 I CB 0.201 38.235 38.000 0.056 0.000 1.063 185 I HN -0.050 nan 8.210 nan 0.000 0.400 186 D N 1.723 122.160 120.400 0.061 0.000 2.886 186 D HA 0.135 4.772 4.640 -0.005 0.000 0.216 186 D C -0.563 175.775 176.300 0.064 0.000 1.256 186 D CA -0.242 53.793 54.000 0.060 0.000 0.844 186 D CB 2.495 43.338 40.800 0.071 0.000 1.669 186 D HN 0.124 nan 8.370 nan 0.000 0.513 187 E N 1.205 121.435 120.200 0.050 0.000 2.382 187 E HA 0.023 4.371 4.350 -0.005 0.000 0.190 187 E C 0.585 177.219 176.600 0.057 0.000 1.125 187 E CA 0.639 57.069 56.400 0.050 0.000 0.929 187 E CB 0.354 30.076 29.700 0.036 0.000 1.053 187 E HN 0.203 nan 8.360 nan 0.000 0.475 188 K N -1.040 119.399 120.400 0.064 0.000 2.504 188 K HA 0.043 4.360 4.320 -0.005 0.000 0.203 188 K C 1.568 178.212 176.600 0.073 0.000 1.350 188 K CA 0.024 56.346 56.287 0.058 0.000 0.953 188 K CB 0.389 32.916 32.500 0.045 0.000 1.243 188 K HN -0.035 nan 8.250 nan 0.000 0.534 189 E N 1.404 121.663 120.200 0.097 0.000 2.106 189 E HA -0.251 4.096 4.350 -0.005 0.000 0.192 189 E C 1.925 178.636 176.600 0.185 0.000 0.984 189 E CA 1.166 57.648 56.400 0.135 0.000 0.806 189 E CB 0.278 30.084 29.700 0.176 0.000 0.750 189 E HN 0.100 nan 8.360 nan 0.000 0.458 190 Q N 0.864 120.778 119.800 0.189 0.000 2.170 190 Q HA -0.136 4.202 4.340 -0.005 0.000 0.203 190 Q C 1.876 178.018 176.000 0.236 0.000 0.976 190 Q CA 1.642 57.599 55.803 0.257 0.000 0.858 190 Q CB 0.062 28.885 28.738 0.141 0.000 0.907 190 Q HN 0.210 nan 8.270 nan 0.000 0.433 191 R N -1.221 119.356 120.500 0.128 0.000 2.066 191 R HA 0.052 4.390 4.340 -0.005 0.000 0.224 191 R C 2.337 178.663 176.300 0.043 0.000 1.122 191 R CA 1.479 57.631 56.100 0.086 0.000 0.974 191 R CB -0.418 29.917 30.300 0.057 0.000 0.871 191 R HN 0.234 nan 8.270 nan 0.000 0.435 192 T N 1.933 116.500 114.554 0.022 0.000 2.685 192 T HA -0.172 4.175 4.350 -0.005 0.000 0.268 192 T C 1.805 176.431 174.700 -0.124 0.000 1.034 192 T CA 1.398 63.478 62.100 -0.034 0.000 1.149 192 T CB -0.148 68.706 68.868 -0.024 0.000 0.860 192 T HN 0.137 nan 8.240 nan 0.000 0.449 193 L N -1.705 119.395 121.223 -0.204 0.000 2.298 193 L HA 0.146 4.483 4.340 -0.005 0.000 0.209 193 L C 1.555 178.032 176.870 -0.655 0.000 1.084 193 L CA 0.946 55.439 54.840 -0.579 0.000 0.816 193 L CB -0.008 41.475 42.059 -0.960 0.000 0.967 193 L HN 0.301 nan 8.230 nan 0.000 0.460 194 Y N -2.840 117.462 120.300 0.003 0.000 2.499 194 Y HA 0.182 4.729 4.550 -0.005 0.000 0.253 194 Y C 1.460 177.341 175.900 -0.033 0.000 1.105 194 Y CA -0.500 57.556 58.100 -0.072 0.000 1.240 194 Y CB 0.459 38.767 38.460 -0.254 0.000 1.289 194 Y HN -0.075 nan 8.280 nan 0.000 0.534 195 Q N 0.258 120.125 119.800 0.113 0.000 1.970 195 Q HA -0.305 4.032 4.340 -0.005 0.000 0.173 195 Q C -0.357 175.690 176.000 0.078 0.000 2.933 195 Q CA 2.109 57.964 55.803 0.086 0.000 0.186 195 Q CB -1.629 27.166 28.738 0.094 0.000 0.204 195 Q HN 0.669 nan 8.270 nan 0.000 0.365 196 N N 0.123 118.866 118.700 0.070 0.000 2.453 196 N HA 0.190 4.927 4.740 -0.005 0.000 0.253 196 N C 1.017 176.541 175.510 0.024 0.000 1.252 196 N CA 0.326 53.400 53.050 0.040 0.000 0.917 196 N CB 0.777 39.275 38.487 0.017 0.000 1.117 196 N HN 0.040 nan 8.380 nan 0.000 0.442 197 V N 0.452 120.379 119.914 0.022 0.000 2.911 197 V HA 0.114 4.232 4.120 -0.005 0.000 0.237 197 V C 1.448 177.545 176.094 0.005 0.000 1.156 197 V CA 0.676 62.986 62.300 0.017 0.000 1.180 197 V CB 0.138 31.976 31.823 0.026 0.000 0.932 197 V HN 0.871 nan 8.190 nan 0.000 0.483 198 G N 2.651 111.463 108.800 0.021 0.000 3.316 198 G HA2 0.322 4.279 3.960 -0.005 0.000 0.255 198 G HA3 0.322 4.279 3.960 -0.005 0.000 0.255 198 G C 0.484 175.422 174.900 0.064 0.000 0.880 198 G CA 0.603 45.722 45.100 0.033 0.000 1.956 198 G HN 0.497 nan 8.290 nan 0.000 0.634 199 T N -1.145 113.419 114.554 0.017 0.000 2.849 199 T HA 0.726 5.073 4.350 -0.005 0.000 0.276 199 T C -0.193 174.581 174.700 0.124 0.000 0.971 199 T CA -0.652 61.455 62.100 0.012 0.000 0.949 199 T CB 1.384 70.127 68.868 -0.209 0.000 1.093 199 T HN 0.737 nan 8.240 nan 0.000 0.545 200 Y N -2.743 117.508 120.300 -0.082 0.000 2.689 200 Y HA 0.709 5.256 4.550 -0.005 0.000 0.333 200 Y C -1.908 173.970 175.900 -0.036 0.000 1.208 200 Y CA -1.634 56.437 58.100 -0.047 0.000 1.055 200 Y CB 1.006 39.456 38.460 -0.016 0.000 1.304 200 Y HN 0.488 nan 8.280 nan 0.000 0.455 201 V N 2.131 122.081 119.914 0.060 0.000 2.498 201 V HA 0.408 4.525 4.120 -0.005 0.000 0.283 201 V C -0.722 175.456 176.094 0.140 0.000 1.015 201 V CA -0.408 61.893 62.300 0.001 0.000 0.867 201 V CB 1.185 33.023 31.823 0.025 0.000 1.025 201 V HN 0.837 nan 8.190 nan 0.000 0.441 202 S N 3.359 119.146 115.700 0.145 0.000 2.525 202 S HA 0.865 5.332 4.470 -0.005 0.000 0.290 202 S C -0.661 173.901 174.600 -0.064 0.000 1.152 202 S CA -0.406 57.871 58.200 0.127 0.000 1.072 202 S CB 1.677 65.019 63.200 0.236 0.000 1.027 202 S HN 0.474 nan 8.310 nan 0.000 0.500 203 V N 2.564 122.366 119.914 -0.186 0.000 2.668 203 V HA 0.754 4.871 4.120 -0.005 0.000 0.304 203 V C 0.242 176.114 176.094 -0.370 0.000 1.071 203 V CA -0.599 61.394 62.300 -0.511 0.000 0.894 203 V CB 1.794 33.070 31.823 -0.911 0.000 1.008 203 V HN 0.950 nan 8.190 nan 0.000 0.425 204 G N 1.977 110.548 108.800 -0.382 0.000 2.591 204 G HA2 0.819 4.776 3.960 -0.005 0.000 0.306 204 G HA3 0.819 4.776 3.960 -0.005 0.000 0.306 204 G C -0.518 174.258 174.900 -0.207 0.000 1.334 204 G CA 0.055 45.021 45.100 -0.224 0.000 0.981 204 G HN 0.888 nan 8.290 nan 0.000 0.491 205 T N -2.212 112.267 114.554 -0.126 0.000 2.626 205 T HA 0.507 4.855 4.350 -0.005 0.000 0.279 205 T C 1.335 176.014 174.700 -0.035 0.000 0.983 205 T CA 0.169 62.225 62.100 -0.073 0.000 1.059 205 T CB 1.146 69.986 68.868 -0.048 0.000 1.396 205 T HN 0.217 nan 8.240 nan 0.000 0.519 206 S N 0.358 116.053 115.700 -0.009 0.000 2.399 206 S HA -0.040 4.427 4.470 -0.005 0.000 0.231 206 S C 2.038 176.641 174.600 0.004 0.000 1.022 206 S CA 1.996 60.198 58.200 0.004 0.000 0.983 206 S CB -0.666 62.546 63.200 0.021 0.000 0.803 206 S HN 0.982 nan 8.310 nan 0.000 0.480 207 T N -1.696 112.861 114.554 0.005 0.000 2.999 207 T HA 0.308 4.655 4.350 -0.005 0.000 0.247 207 T C 0.284 174.985 174.700 0.001 0.000 1.012 207 T CA -0.325 61.781 62.100 0.009 0.000 1.048 207 T CB -0.165 68.715 68.868 0.021 0.000 1.020 207 T HN 0.151 nan 8.240 nan 0.000 0.478 208 L N 2.587 123.805 121.223 -0.007 0.000 2.343 208 L HA 0.788 5.125 4.340 -0.005 0.000 0.275 208 L C -1.103 175.747 176.870 -0.032 0.000 1.056 208 L CA -0.528 54.306 54.840 -0.010 0.000 0.804 208 L CB 1.411 43.471 42.059 0.001 0.000 1.203 208 L HN 0.360 nan 8.230 nan 0.000 0.440 209 N N 2.904 121.595 118.700 -0.015 0.000 2.699 209 N HA 0.361 5.098 4.740 -0.005 0.000 0.271 209 N C -1.776 173.741 175.510 0.010 0.000 1.216 209 N CA -0.518 52.519 53.050 -0.022 0.000 0.844 209 N CB 0.815 39.293 38.487 -0.016 0.000 1.462 209 N HN 0.709 nan 8.380 nan 0.000 0.555 210 K N 2.080 122.493 120.400 0.022 0.000 2.422 210 K HA 0.593 4.910 4.320 -0.005 0.000 0.251 210 K C -1.300 175.351 176.600 0.086 0.000 0.933 210 K CA -0.771 55.567 56.287 0.084 0.000 0.798 210 K CB 1.515 34.133 32.500 0.196 0.000 1.238 210 K HN 0.475 nan 8.250 nan 0.000 0.428 211 R N 2.208 122.765 120.500 0.095 0.000 2.502 211 R HA 0.354 4.691 4.340 -0.005 0.000 0.298 211 R C -1.436 174.936 176.300 0.120 0.000 1.018 211 R CA -0.378 55.792 56.100 0.116 0.000 0.899 211 R CB 1.598 31.944 30.300 0.077 0.000 1.181 211 R HN 0.683 nan 8.270 nan 0.000 0.444 212 S N 1.697 117.486 115.700 0.149 0.000 2.565 212 S HA 0.431 4.898 4.470 -0.005 0.000 0.290 212 S C -0.310 174.359 174.600 0.114 0.000 1.150 212 S CA -0.712 57.561 58.200 0.122 0.000 1.058 212 S CB 1.801 65.074 63.200 0.121 0.000 1.032 212 S HN 0.653 nan 8.310 nan 0.000 0.510 213 T N -0.220 114.390 114.554 0.093 0.000 2.855 213 T HA 0.608 4.955 4.350 -0.005 0.000 0.281 213 T C -3.152 171.599 174.700 0.085 0.000 1.007 213 T CA -2.570 59.576 62.100 0.077 0.000 1.009 213 T CB 0.879 69.782 68.868 0.060 0.000 0.983 213 T HN 0.182 nan 8.240 nan 0.000 0.455 214 P HA 0.222 nan 4.420 nan 0.000 0.268 214 P C -0.598 176.796 177.300 0.158 0.000 1.204 214 P CA -0.165 62.992 63.100 0.095 0.000 0.768 214 P CB 0.269 31.921 31.700 -0.079 0.000 0.842 215 E N 2.930 123.302 120.200 0.286 0.000 2.070 215 E HA 0.281 4.628 4.350 -0.005 0.000 0.261 215 E C -0.176 176.411 176.600 -0.023 0.000 0.926 215 E CA -0.402 55.983 56.400 -0.027 0.000 0.760 215 E CB 0.493 30.033 29.700 -0.267 0.000 1.133 215 E HN 0.405 nan 8.360 nan 0.000 0.420 216 I N 2.632 123.203 120.570 0.002 0.000 2.471 216 I HA 0.354 4.521 4.170 -0.005 0.000 0.286 216 I C 0.184 176.293 176.117 -0.013 0.000 1.079 216 I CA 0.031 61.330 61.300 -0.000 0.000 1.398 216 I CB 0.760 38.767 38.000 0.011 0.000 1.403 216 I HN 0.488 nan 8.210 nan 0.000 0.530 217 A N 3.920 126.734 122.820 -0.011 0.000 2.547 217 A HA 0.471 4.788 4.320 -0.005 0.000 0.298 217 A C -0.272 177.311 177.584 -0.002 0.000 1.062 217 A CA -0.747 51.282 52.037 -0.014 0.000 0.748 217 A CB 0.728 19.706 19.000 -0.037 0.000 1.288 217 A HN 0.615 nan 8.150 nan 0.000 0.396 218 T N 2.115 116.671 114.554 0.004 0.000 2.946 218 T HA 0.426 4.773 4.350 -0.005 0.000 0.312 218 T C 0.167 174.870 174.700 0.005 0.000 1.066 218 T CA 0.370 62.476 62.100 0.010 0.000 1.138 218 T CB -0.061 68.812 68.868 0.009 0.000 1.014 218 T HN 0.681 nan 8.240 nan 0.000 0.544 219 R N 1.800 122.307 120.500 0.011 0.000 2.629 219 R HA 0.400 4.737 4.340 -0.005 0.000 0.266 219 R C -2.981 173.327 176.300 0.013 0.000 1.051 219 R CA -1.876 54.230 56.100 0.009 0.000 0.895 219 R CB 0.886 31.193 30.300 0.011 0.000 1.246 219 R HN 0.405 nan 8.270 nan 0.000 0.459 220 P HA 0.019 nan 4.420 nan 0.000 0.269 220 P C -0.949 176.357 177.300 0.010 0.000 1.217 220 P CA -0.165 62.941 63.100 0.010 0.000 0.783 220 P CB 0.534 32.239 31.700 0.009 0.000 0.898 221 K N 0.483 120.887 120.400 0.007 0.000 2.234 221 K HA 0.443 4.760 4.320 -0.005 0.000 0.282 221 K C -0.921 175.676 176.600 -0.005 0.000 1.039 221 K CA -0.651 55.636 56.287 0.001 0.000 0.928 221 K CB 0.938 33.439 32.500 0.002 0.000 1.039 221 K HN 0.114 nan 8.250 nan 0.000 0.470 222 V N 4.006 123.910 119.914 -0.017 0.000 2.409 222 V HA 0.116 4.233 4.120 -0.005 0.000 0.290 222 V C -0.292 175.777 176.094 -0.042 0.000 1.017 222 V CA -0.905 61.385 62.300 -0.017 0.000 0.841 222 V CB 1.073 32.894 31.823 -0.004 0.000 1.003 222 V HN 0.865 nan 8.190 nan 0.000 0.426 223 N N 3.944 122.627 118.700 -0.029 0.000 2.741 223 N HA -0.211 4.526 4.740 -0.005 0.000 0.250 223 N C 1.223 176.704 175.510 -0.048 0.000 1.115 223 N CA 1.949 54.976 53.050 -0.038 0.000 0.724 223 N CB -1.197 37.260 38.487 -0.050 0.000 1.090 223 N HN 1.492 nan 8.380 nan 0.000 0.558 224 G N -2.053 106.728 108.800 -0.032 0.000 2.284 224 G HA2 -0.339 3.619 3.960 -0.005 0.000 0.247 224 G HA3 -0.339 3.619 3.960 -0.005 0.000 0.247 224 G C 0.030 174.914 174.900 -0.026 0.000 1.012 224 G CA 0.518 45.606 45.100 -0.020 0.000 0.618 224 G HN 0.412 nan 8.290 nan 0.000 0.521 225 L N 0.946 122.124 121.223 -0.075 0.000 2.326 225 L HA 0.632 4.969 4.340 -0.005 0.000 0.278 225 L C 1.731 178.583 176.870 -0.030 0.000 1.092 225 L CA 0.266 55.060 54.840 -0.077 0.000 0.810 225 L CB 1.501 43.391 42.059 -0.282 0.000 1.153 225 L HN 0.129 nan 8.230 nan 0.000 0.439 226 G N 0.520 109.336 108.800 0.026 0.000 2.796 226 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.210 226 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.210 226 G C 0.643 175.581 174.900 0.064 0.000 1.146 226 G CA 0.238 45.361 45.100 0.038 0.000 0.779 226 G HN 0.618 nan 8.290 nan 0.000 0.535 227 S N 0.189 115.960 115.700 0.118 0.000 2.624 227 S HA 0.717 5.184 4.470 -0.005 0.000 0.263 227 S C -0.038 174.692 174.600 0.216 0.000 1.287 227 S CA -0.461 57.839 58.200 0.168 0.000 0.990 227 S CB 1.586 64.986 63.200 0.333 0.000 0.950 227 S HN 0.172 nan 8.310 nan 0.000 0.561 228 R N -0.338 120.298 120.500 0.228 0.000 2.799 228 R HA 0.496 4.833 4.340 -0.005 0.000 0.270 228 R C -1.224 175.207 176.300 0.219 0.000 1.010 228 R CA -0.666 55.601 56.100 0.278 0.000 0.916 228 R CB 1.733 32.139 30.300 0.177 0.000 1.228 228 R HN 0.695 nan 8.270 nan 0.000 0.469 229 M N 1.266 120.958 119.600 0.153 0.000 2.190 229 M HA 0.296 4.773 4.480 -0.005 0.000 0.312 229 M C -0.403 175.652 176.300 -0.409 0.000 0.990 229 M CA -0.374 54.775 55.300 -0.252 0.000 0.927 229 M CB 2.399 34.756 32.600 -0.405 0.000 1.571 229 M HN 0.402 nan 8.290 nan 0.000 0.427 230 E N 4.061 123.954 120.200 -0.512 0.000 2.073 230 E HA 0.394 4.742 4.350 -0.005 0.000 0.269 230 E C -1.620 174.606 176.600 -0.623 0.000 0.917 230 E CA -0.376 55.811 56.400 -0.355 0.000 0.757 230 E CB 0.877 30.550 29.700 -0.045 0.000 1.111 230 E HN 0.443 nan 8.360 nan 0.000 0.410 231 F N 1.848 121.510 119.950 -0.479 0.000 2.379 231 F HA 0.352 4.877 4.527 -0.005 0.000 0.332 231 F C 0.569 175.899 175.800 -0.784 0.000 1.096 231 F CA -0.289 57.235 58.000 -0.793 0.000 1.105 231 F CB 1.764 39.991 39.000 -1.288 0.000 1.189 231 F HN 0.261 nan 8.300 nan 0.000 0.515 232 S N 1.831 117.077 115.700 -0.758 0.000 2.667 232 S HA 0.593 5.060 4.470 -0.005 0.000 0.292 232 S C -1.467 172.739 174.600 -0.656 0.000 1.126 232 S CA -0.894 56.868 58.200 -0.731 0.000 0.881 232 S CB 2.213 64.804 63.200 -1.015 0.000 1.132 232 S HN 0.728 nan 8.310 nan 0.000 0.492 233 W N -0.128 120.960 121.300 -0.353 0.000 3.040 233 W HA 0.829 5.486 4.660 -0.005 0.000 0.344 233 W C -1.108 175.585 176.519 0.291 0.000 1.201 233 W CA -0.801 56.577 57.345 0.054 0.000 1.119 233 W CB 0.888 30.498 29.460 0.251 0.000 1.478 233 W HN 0.749 nan 8.180 nan 0.000 0.586 234 T N 0.392 115.372 114.554 0.709 0.000 2.830 234 T HA 0.465 4.813 4.350 -0.005 0.000 0.322 234 T C -1.970 173.058 174.700 0.547 0.000 1.501 234 T CA -0.663 61.702 62.100 0.443 0.000 1.036 234 T CB 1.518 70.607 68.868 0.367 0.000 1.379 234 T HN 0.478 nan 8.240 nan 0.000 0.493 235 L N 3.499 124.963 121.223 0.402 0.000 2.272 235 L HA 0.534 4.871 4.340 -0.005 0.000 0.289 235 L C -0.595 176.400 176.870 0.208 0.000 1.032 235 L CA -1.042 53.992 54.840 0.324 0.000 0.810 235 L CB 1.355 43.593 42.059 0.298 0.000 1.205 235 L HN 0.508 nan 8.230 nan 0.000 0.422 236 L N 4.419 125.756 121.223 0.189 0.000 2.281 236 L HA 0.269 4.607 4.340 -0.005 0.000 0.285 236 L C 0.193 177.109 176.870 0.077 0.000 1.074 236 L CA 0.105 55.023 54.840 0.130 0.000 0.817 236 L CB 0.460 42.616 42.059 0.161 0.000 1.168 236 L HN 0.452 nan 8.230 nan 0.000 0.434 237 D N 3.915 124.342 120.400 0.045 0.000 2.363 237 D HA 0.094 4.732 4.640 -0.005 0.000 0.240 237 D C 0.355 176.597 176.300 -0.095 0.000 1.236 237 D CA 0.067 54.063 54.000 -0.008 0.000 0.927 237 D CB 0.530 41.337 40.800 0.011 0.000 1.150 237 D HN 0.493 nan 8.370 nan 0.000 0.458 238 M N 0.028 119.481 119.600 -0.246 0.000 2.248 238 M HA -0.023 4.454 4.480 -0.005 0.000 0.345 238 M C 0.066 176.117 176.300 -0.415 0.000 1.243 238 M CA 0.745 55.664 55.300 -0.635 0.000 1.090 238 M CB 0.124 32.073 32.600 -1.085 0.000 1.683 238 M HN 0.557 nan 8.290 nan 0.000 0.450 239 W N -0.398 120.903 121.300 0.002 0.000 2.279 239 W HA -0.249 4.408 4.660 -0.005 0.000 0.275 239 W C -0.019 176.481 176.519 -0.031 0.000 1.083 239 W CA -0.193 57.137 57.345 -0.026 0.000 0.504 239 W CB -1.575 27.876 29.460 -0.015 0.000 2.112 239 W HN 0.536 nan 8.180 nan 0.000 1.261 240 D N 0.188 120.657 120.400 0.116 0.000 2.326 240 D HA 0.586 5.223 4.640 -0.005 0.000 0.251 240 D C 0.063 176.381 176.300 0.030 0.000 1.023 240 D CA 0.016 54.057 54.000 0.068 0.000 0.966 240 D CB 1.362 42.192 40.800 0.050 0.000 1.156 240 D HN -0.137 nan 8.370 nan 0.000 0.494 241 T N 1.691 116.253 114.554 0.013 0.000 2.824 241 T HA 0.420 4.768 4.350 -0.005 0.000 0.282 241 T C -0.197 174.496 174.700 -0.012 0.000 0.993 241 T CA -0.563 61.533 62.100 -0.006 0.000 0.967 241 T CB 0.803 69.658 68.868 -0.022 0.000 0.960 241 T HN 0.339 nan 8.240 nan 0.000 0.441 242 I N 3.389 123.968 120.570 0.014 0.000 2.353 242 I HA 0.398 4.565 4.170 -0.005 0.000 0.293 242 I C -0.748 175.279 176.117 -0.150 0.000 0.992 242 I CA -0.692 60.541 61.300 -0.112 0.000 1.268 242 I CB 0.612 38.548 38.000 -0.106 0.000 1.387 242 I HN 0.463 nan 8.210 nan 0.000 0.478 243 N N 7.646 126.172 118.700 -0.291 0.000 2.407 243 N HA 0.377 5.114 4.740 -0.005 0.000 0.277 243 N C -1.491 173.808 175.510 -0.352 0.000 0.995 243 N CA -0.200 52.734 53.050 -0.193 0.000 0.903 243 N CB 1.570 39.995 38.487 -0.104 0.000 1.218 243 N HN 0.360 nan 8.380 nan 0.000 0.487 244 F N 0.743 120.675 119.950 -0.029 0.000 2.443 244 F HA 0.375 4.899 4.527 -0.005 0.000 0.335 244 F C 0.734 176.551 175.800 0.029 0.000 1.104 244 F CA -0.575 57.403 58.000 -0.036 0.000 1.013 244 F CB 1.749 40.758 39.000 0.015 0.000 1.136 244 F HN 0.283 nan 8.300 nan 0.000 0.470 245 E N 1.857 122.165 120.200 0.180 0.000 2.311 245 E HA 0.472 4.820 4.350 -0.005 0.000 0.281 245 E C -1.685 174.902 176.600 -0.021 0.000 0.905 245 E CA -0.402 56.074 56.400 0.128 0.000 0.778 245 E CB 1.751 31.542 29.700 0.152 0.000 1.240 245 E HN 0.575 nan 8.360 nan 0.000 0.410 246 S N 1.824 117.456 115.700 -0.113 0.000 2.564 246 S HA 0.447 4.914 4.470 -0.005 0.000 0.274 246 S C -0.051 174.369 174.600 -0.300 0.000 1.124 246 S CA -0.066 57.911 58.200 -0.372 0.000 0.869 246 S CB 1.698 64.779 63.200 -0.198 0.000 1.105 246 S HN 0.535 nan 8.310 nan 0.000 0.472 247 T N -0.420 113.810 114.554 -0.539 0.000 3.182 247 T HA 0.628 4.975 4.350 -0.005 0.000 0.277 247 T C 0.622 175.046 174.700 -0.459 0.000 1.013 247 T CA 0.127 62.102 62.100 -0.209 0.000 0.900 247 T CB -0.148 68.665 68.868 -0.092 0.000 1.098 247 T HN 1.529 nan 8.240 nan 0.000 0.543 248 G N 0.731 109.151 108.800 -0.633 0.000 2.368 248 G HA2 0.363 4.321 3.960 -0.005 0.000 0.301 248 G HA3 0.363 4.321 3.960 -0.005 0.000 0.301 248 G C -0.304 174.160 174.900 -0.726 0.000 1.640 248 G CA -0.443 44.103 45.100 -0.923 0.000 0.941 248 G HN 0.017 nan 8.290 nan 0.000 0.695 249 N N -1.999 116.148 118.700 -0.921 0.000 2.979 249 N HA -0.175 4.562 4.740 -0.005 0.000 0.234 249 N C 0.469 175.818 175.510 -0.268 0.000 0.938 249 N CA 0.943 53.565 53.050 -0.714 0.000 0.961 249 N CB -0.703 37.380 38.487 -0.675 0.000 1.089 249 N HN 0.944 nan 8.380 nan 0.000 0.576 250 L N 2.260 123.387 121.223 -0.161 0.000 2.380 250 L HA 0.362 4.700 4.340 -0.005 0.000 0.273 250 L C -0.049 176.747 176.870 -0.123 0.000 1.138 250 L CA 0.097 54.866 54.840 -0.118 0.000 0.832 250 L CB 0.458 42.442 42.059 -0.124 0.000 1.124 250 L HN -0.024 nan 8.230 nan 0.000 0.454 251 I N 5.860 126.344 120.570 -0.143 0.000 2.330 251 I HA 0.453 4.621 4.170 -0.005 0.000 0.286 251 I C 0.403 176.493 176.117 -0.046 0.000 1.025 251 I CA -0.488 60.734 61.300 -0.130 0.000 1.197 251 I CB 0.400 38.287 38.000 -0.188 0.000 1.358 251 I HN 0.782 nan 8.210 nan 0.000 0.467 252 A N 9.434 132.192 122.820 -0.103 0.000 2.293 252 A HA 0.862 5.179 4.320 -0.005 0.000 0.302 252 A C -2.493 175.079 177.584 -0.019 0.000 1.119 252 A CA -1.365 50.570 52.037 -0.169 0.000 0.823 252 A CB 0.380 19.230 19.000 -0.249 0.000 1.097 252 A HN 0.421 nan 8.150 nan 0.000 0.491 253 P HA 0.235 nan 4.420 nan 0.000 0.279 253 P C 0.080 177.386 177.300 0.010 0.000 1.239 253 P CA -0.053 63.077 63.100 0.049 0.000 0.789 253 P CB 1.180 32.930 31.700 0.083 0.000 0.933 254 E N 1.491 121.704 120.200 0.022 0.000 2.201 254 E HA 0.012 4.360 4.350 -0.005 0.000 0.193 254 E C -0.304 176.019 176.600 -0.463 0.000 0.957 254 E CA 0.369 56.660 56.400 -0.182 0.000 0.858 254 E CB 0.118 29.710 29.700 -0.179 0.000 0.816 254 E HN 0.413 nan 8.360 nan 0.000 0.475 255 Y N -0.793 119.408 120.300 -0.166 0.000 2.567 255 Y HA 0.640 5.187 4.550 -0.005 0.000 0.333 255 Y C 0.681 176.340 175.900 -0.402 0.000 1.106 255 Y CA -0.525 57.374 58.100 -0.334 0.000 1.157 255 Y CB 1.826 40.009 38.460 -0.462 0.000 1.277 255 Y HN -0.043 nan 8.280 nan 0.000 0.490 256 G N -0.031 108.553 108.800 -0.360 0.000 2.685 256 G HA2 0.661 4.618 3.960 -0.005 0.000 0.298 256 G HA3 0.661 4.618 3.960 -0.005 0.000 0.298 256 G C -2.091 172.427 174.900 -0.637 0.000 1.277 256 G CA -0.735 44.160 45.100 -0.342 0.000 0.986 256 G HN 0.351 nan 8.290 nan 0.000 0.487 257 F N 0.407 120.281 119.950 -0.126 0.000 2.496 257 F HA 0.413 4.938 4.527 -0.004 0.000 0.341 257 F C 0.591 176.219 175.800 -0.288 0.000 1.134 257 F CA -0.772 57.021 58.000 -0.345 0.000 0.968 257 F CB 2.275 41.014 39.000 -0.435 0.000 1.205 257 F HN 0.084 nan 8.300 nan 0.000 0.436 258 K N 3.942 124.229 120.400 -0.189 0.000 2.412 258 K HA 0.422 4.739 4.320 -0.005 0.000 0.281 258 K C -0.650 175.874 176.600 -0.126 0.000 1.027 258 K CA 0.113 56.336 56.287 -0.107 0.000 0.989 258 K CB 1.029 33.481 32.500 -0.079 0.000 0.935 258 K HN 0.658 nan 8.250 nan 0.000 0.475 259 I N 1.504 122.085 120.570 0.020 0.000 2.531 259 I HA 0.129 4.296 4.170 -0.005 0.000 0.283 259 I C -1.320 174.840 176.117 0.072 0.000 1.083 259 I CA -0.109 61.257 61.300 0.110 0.000 1.071 259 I CB 1.557 39.698 38.000 0.236 0.000 1.210 259 I HN 0.451 nan 8.210 nan 0.000 0.450 260 S N 7.270 123.004 115.700 0.058 0.000 2.472 260 S HA 0.795 5.262 4.470 -0.005 0.000 0.303 260 S C -1.067 173.521 174.600 -0.021 0.000 1.099 260 S CA -0.480 57.740 58.200 0.035 0.000 1.077 260 S CB 0.792 64.036 63.200 0.074 0.000 1.031 260 S HN 0.735 nan 8.310 nan 0.000 0.487 261 K N 0.939 121.318 120.400 -0.036 0.000 2.589 261 K HA 0.766 5.083 4.320 -0.005 0.000 0.265 261 K C -0.321 176.242 176.600 -0.062 0.000 0.935 261 K CA -0.538 55.700 56.287 -0.081 0.000 0.850 261 K CB 0.817 33.250 32.500 -0.112 0.000 1.372 261 K HN 0.754 nan 8.250 nan 0.000 0.420 262 R N 0.952 121.405 120.500 -0.079 0.000 2.625 262 R HA 0.237 4.574 4.340 -0.005 0.000 0.028 262 R C 1.073 177.296 176.300 -0.129 0.000 0.822 262 R CA 1.132 57.165 56.100 -0.113 0.000 3.327 262 R CB -1.757 28.447 30.300 -0.160 0.000 0.795 262 R HN 1.606 nan 8.270 nan 0.000 0.561 263 G N -1.506 107.205 108.800 -0.148 0.000 3.751 263 G HA2 0.465 4.423 3.960 -0.005 0.000 0.216 263 G HA3 0.465 4.423 3.960 -0.005 0.000 0.216 263 G C 0.444 175.230 174.900 -0.189 0.000 0.911 263 G CA 1.466 46.463 45.100 -0.171 0.000 0.869 263 G HN 2.067 nan 8.290 nan 0.000 0.462 264 S N -1.140 114.433 115.700 -0.211 0.000 3.217 264 S HA 0.112 4.579 4.470 -0.005 0.000 0.857 264 S C 0.532 175.011 174.600 -0.202 0.000 1.078 264 S CA 1.516 59.573 58.200 -0.238 0.000 1.169 264 S CB -0.772 62.278 63.200 -0.251 0.000 0.822 264 S HN 2.121 nan 8.310 nan 0.000 0.256 265 S N 3.666 119.276 115.700 -0.151 0.000 3.697 265 S HA 0.933 5.400 4.470 -0.005 0.000 0.184 265 S C 0.531 175.183 174.600 0.087 0.000 1.045 265 S CA 1.107 59.359 58.200 0.086 0.000 1.330 265 S CB 0.850 64.168 63.200 0.197 0.000 1.393 265 S HN 2.451 nan 8.310 nan 0.000 0.855 266 G N 0.270 109.129 108.800 0.099 0.000 2.356 266 G HA2 0.447 4.405 3.960 -0.005 0.000 0.294 266 G HA3 0.447 4.405 3.960 -0.005 0.000 0.294 266 G C -2.028 172.915 174.900 0.071 0.000 1.423 266 G CA -0.761 44.385 45.100 0.077 0.000 0.806 266 G HN 0.623 nan 8.290 nan 0.000 0.527 267 I N 0.802 121.381 120.570 0.015 0.000 2.377 267 I HA 0.477 4.645 4.170 -0.005 0.000 0.293 267 I C 0.041 176.156 176.117 -0.003 0.000 0.987 267 I CA -0.655 60.637 61.300 -0.013 0.000 1.185 267 I CB 1.908 39.856 38.000 -0.088 0.000 1.341 267 I HN 0.557 nan 8.210 nan 0.000 0.455 268 M N 7.153 126.776 119.600 0.038 0.000 2.101 268 M HA 0.339 4.816 4.480 -0.005 0.000 0.340 268 M C -0.986 175.294 176.300 -0.033 0.000 1.057 268 M CA -0.422 54.888 55.300 0.016 0.000 0.984 268 M CB 0.618 33.279 32.600 0.102 0.000 1.560 268 M HN 0.239 nan 8.290 nan 0.000 0.435 269 K N 4.091 124.458 120.400 -0.055 0.000 2.262 269 K HA 0.307 4.624 4.320 -0.005 0.000 0.288 269 K C -0.466 176.091 176.600 -0.071 0.000 1.090 269 K CA -0.015 56.235 56.287 -0.062 0.000 0.918 269 K CB 0.538 33.010 32.500 -0.047 0.000 1.139 269 K HN 0.808 nan 8.250 nan 0.000 0.462 270 T N 0.692 115.202 114.554 -0.073 0.000 2.812 270 T HA 0.316 4.663 4.350 -0.005 0.000 0.294 270 T C 0.183 174.841 174.700 -0.070 0.000 1.159 270 T CA -0.455 61.600 62.100 -0.075 0.000 1.008 270 T CB 1.231 70.056 68.868 -0.072 0.000 1.289 270 T HN 0.392 nan 8.240 nan 0.000 0.514 271 E N 0.524 120.686 120.200 -0.062 0.000 2.330 271 E HA 0.236 4.583 4.350 -0.005 0.000 0.200 271 E C 1.229 177.795 176.600 -0.057 0.000 0.922 271 E CA 0.214 56.581 56.400 -0.056 0.000 0.935 271 E CB -0.169 29.505 29.700 -0.042 0.000 0.917 271 E HN 0.748 nan 8.360 nan 0.000 0.491 272 G N 1.295 110.062 108.800 -0.054 0.000 2.525 272 G HA2 0.280 4.238 3.960 -0.005 0.000 0.276 272 G HA3 0.280 4.238 3.960 -0.005 0.000 0.276 272 G C 0.045 174.910 174.900 -0.059 0.000 1.388 272 G CA 0.411 45.482 45.100 -0.048 0.000 1.050 272 G HN 0.161 nan 8.290 nan 0.000 0.520 273 T N -2.888 111.635 114.554 -0.052 0.000 2.903 273 T HA 0.477 4.824 4.350 -0.005 0.000 0.299 273 T C -0.477 174.193 174.700 -0.051 0.000 1.093 273 T CA -0.863 61.199 62.100 -0.064 0.000 1.002 273 T CB 1.695 70.526 68.868 -0.062 0.000 1.127 273 T HN 0.567 nan 8.240 nan 0.000 0.488 274 L N 1.838 123.020 121.223 -0.067 0.000 2.640 274 L HA 0.176 4.513 4.340 -0.005 0.000 0.280 274 L C 0.835 177.687 176.870 -0.030 0.000 1.229 274 L CA 0.957 55.767 54.840 -0.050 0.000 0.919 274 L CB -0.338 41.675 42.059 -0.077 0.000 1.168 274 L HN 0.879 nan 8.230 nan 0.000 0.496 275 E N 3.414 123.606 120.200 -0.013 0.000 2.603 275 E HA 0.042 4.389 4.350 -0.005 0.000 0.211 275 E C -0.115 176.483 176.600 -0.003 0.000 0.995 275 E CA -0.044 56.351 56.400 -0.009 0.000 0.990 275 E CB 0.064 29.762 29.700 -0.004 0.000 1.036 275 E HN 0.796 nan 8.360 nan 0.000 0.475 276 N N 1.255 119.955 118.700 -0.001 0.000 2.608 276 N HA -0.188 4.550 4.740 -0.005 0.000 0.273 276 N C -0.765 174.750 175.510 0.008 0.000 1.133 276 N CA 0.694 53.746 53.050 0.004 0.000 0.726 276 N CB -1.520 36.967 38.487 0.001 0.000 0.890 276 N HN 0.375 nan 8.380 nan 0.000 0.548 277 c N -0.572 118.036 118.600 0.013 0.000 3.455 277 c HA 0.941 5.508 4.570 -0.005 0.000 0.357 277 c C 0.072 174.173 174.090 0.019 0.000 3.109 277 c CA -0.742 55.594 56.329 0.013 0.000 1.483 277 c CB 1.190 43.706 42.510 0.009 0.000 3.542 277 c HN 0.716 nan 8.230 nan 0.000 0.511 278 E N -0.535 119.674 120.200 0.015 0.000 2.343 278 E HA 0.666 5.013 4.350 -0.005 0.000 0.278 278 E C -1.138 175.466 176.600 0.006 0.000 0.910 278 E CA 0.227 56.638 56.400 0.017 0.000 0.757 278 E CB 2.088 31.797 29.700 0.014 0.000 1.218 278 E HN 1.030 nan 8.360 nan 0.000 0.435 279 T N 2.470 117.026 114.554 0.003 0.000 2.885 279 T HA 0.349 4.696 4.350 -0.005 0.000 0.322 279 T C -0.262 174.420 174.700 -0.031 0.000 1.387 279 T CA -0.516 61.570 62.100 -0.023 0.000 1.041 279 T CB 1.116 69.958 68.868 -0.043 0.000 1.287 279 T HN 0.486 nan 8.240 nan 0.000 0.491 280 K N 0.644 121.014 120.400 -0.050 0.000 2.400 280 K HA 0.291 4.608 4.320 -0.005 0.000 0.194 280 K C 0.142 176.666 176.600 -0.127 0.000 1.033 280 K CA 0.149 56.403 56.287 -0.056 0.000 1.021 280 K CB 0.284 32.755 32.500 -0.048 0.000 0.808 280 K HN 0.473 nan 8.250 nan 0.000 0.505 281 c N 1.237 119.743 118.600 -0.156 0.000 2.727 281 c HA 0.324 4.891 4.570 -0.005 0.000 0.369 281 c C -1.606 172.344 174.090 -0.233 0.000 1.067 281 c CA -0.809 55.381 56.329 -0.231 0.000 1.273 281 c CB 0.667 43.045 42.510 -0.219 0.000 1.778 281 c HN 0.264 nan 8.230 nan 0.000 0.467 282 Q N 3.295 122.912 119.800 -0.305 0.000 2.282 282 Q HA 0.773 5.110 4.340 -0.005 0.000 0.260 282 Q C 0.041 175.868 176.000 -0.289 0.000 0.964 282 Q CA 0.196 55.824 55.803 -0.292 0.000 0.880 282 Q CB 1.732 30.217 28.738 -0.423 0.000 1.286 282 Q HN 0.904 nan 8.270 nan 0.000 0.445 283 T N 0.544 114.961 114.554 -0.229 0.000 2.916 283 T HA 0.591 4.938 4.350 -0.005 0.000 0.292 283 T C -2.158 172.383 174.700 -0.266 0.000 1.055 283 T CA -2.212 59.743 62.100 -0.242 0.000 1.009 283 T CB 1.517 70.264 68.868 -0.202 0.000 1.118 283 T HN 0.439 nan 8.240 nan 0.000 0.497 284 P HA 0.118 nan 4.420 nan 0.000 0.225 284 P C 1.233 178.344 177.300 -0.315 0.000 1.148 284 P CA 0.632 63.523 63.100 -0.349 0.000 0.779 284 P CB -0.008 31.393 31.700 -0.497 0.000 0.780 285 L N -2.984 118.012 121.223 -0.378 0.000 2.477 285 L HA 0.346 4.683 4.340 -0.005 0.000 0.220 285 L C 1.156 177.865 176.870 -0.269 0.000 1.106 285 L CA 0.298 54.900 54.840 -0.398 0.000 0.851 285 L CB -0.399 41.250 42.059 -0.683 0.000 0.994 285 L HN 0.065 nan 8.230 nan 0.000 0.462 286 G N -0.605 108.099 108.800 -0.161 0.000 2.352 286 G HA2 0.373 4.331 3.960 -0.005 0.000 0.302 286 G HA3 0.373 4.331 3.960 -0.005 0.000 0.302 286 G C -1.541 173.349 174.900 -0.016 0.000 1.370 286 G CA -0.349 44.756 45.100 0.008 0.000 0.918 286 G HN 0.062 nan 8.290 nan 0.000 0.610 287 A N -0.644 122.177 122.820 0.003 0.000 2.287 287 A HA 0.821 5.138 4.320 -0.005 0.000 0.273 287 A C 0.130 177.700 177.584 -0.023 0.000 1.091 287 A CA -0.332 51.681 52.037 -0.038 0.000 0.817 287 A CB 0.352 19.332 19.000 -0.032 0.000 1.069 287 A HN 1.005 nan 8.150 nan 0.000 0.492 288 I N 1.565 122.093 120.570 -0.070 0.000 2.410 288 I HA 0.196 4.364 4.170 -0.005 0.000 0.286 288 I C -0.487 175.591 176.117 -0.065 0.000 1.009 288 I CA -0.528 60.731 61.300 -0.067 0.000 1.111 288 I CB 1.713 39.634 38.000 -0.131 0.000 1.262 288 I HN 0.620 nan 8.210 nan 0.000 0.443 289 N N 4.679 123.354 118.700 -0.041 0.000 2.949 289 N HA 0.271 5.008 4.740 -0.005 0.000 0.243 289 N C -0.837 174.654 175.510 -0.032 0.000 1.113 289 N CA 0.153 53.181 53.050 -0.036 0.000 0.980 289 N CB 0.695 39.168 38.487 -0.024 0.000 1.256 289 N HN 0.635 nan 8.380 nan 0.000 0.508 290 T N -0.465 114.063 114.554 -0.042 0.000 2.865 290 T HA 0.429 4.777 4.350 -0.005 0.000 0.294 290 T C 0.493 175.168 174.700 -0.043 0.000 1.119 290 T CA -0.355 61.725 62.100 -0.034 0.000 1.007 290 T CB 1.518 70.370 68.868 -0.027 0.000 1.225 290 T HN 0.273 nan 8.240 nan 0.000 0.515 291 T N 1.378 115.910 114.554 -0.036 0.000 2.954 291 T HA 0.375 4.722 4.350 -0.005 0.000 0.252 291 T C 0.494 175.158 174.700 -0.061 0.000 0.983 291 T CA -0.125 61.948 62.100 -0.046 0.000 0.941 291 T CB -0.309 68.541 68.868 -0.031 0.000 1.141 291 T HN 0.494 nan 8.240 nan 0.000 0.500 292 L N 2.530 123.727 121.223 -0.043 0.000 2.529 292 L HA 0.184 4.521 4.340 -0.005 0.000 0.287 292 L C -1.434 175.352 176.870 -0.140 0.000 1.241 292 L CA -1.135 53.674 54.840 -0.051 0.000 0.857 292 L CB 0.161 42.227 42.059 0.012 0.000 1.113 292 L HN 0.110 nan 8.230 nan 0.000 0.504 293 P HA 0.003 nan 4.420 nan 0.000 0.225 293 P C -0.434 176.346 177.300 -0.867 0.000 1.156 293 P CA 1.043 63.770 63.100 -0.622 0.000 0.787 293 P CB 0.250 31.441 31.700 -0.849 0.000 0.802 294 F N -1.122 118.772 119.950 -0.093 0.000 2.563 294 F HA 0.534 5.059 4.527 -0.004 0.000 0.316 294 F C 0.820 176.622 175.800 0.004 0.000 1.076 294 F CA -1.001 56.937 58.000 -0.104 0.000 0.921 294 F CB 1.413 40.340 39.000 -0.123 0.000 1.209 294 F HN -0.117 nan 8.300 nan 0.000 0.462 295 H N -0.668 118.475 119.070 0.122 0.000 2.931 295 H HA 0.557 5.110 4.556 -0.004 0.000 0.331 295 H C -0.954 174.420 175.328 0.077 0.000 1.273 295 H CA -1.032 55.071 56.048 0.093 0.000 1.171 295 H CB 1.695 31.508 29.762 0.085 0.000 1.898 295 H HN 0.436 nan 8.280 nan 0.000 0.562 296 N N 0.722 119.465 118.700 0.072 0.000 2.261 296 N HA 0.008 4.745 4.740 -0.005 0.000 0.241 296 N C -0.186 175.534 175.510 0.350 0.000 1.374 296 N CA 0.123 53.158 53.050 -0.024 0.000 0.802 296 N CB -0.058 38.356 38.487 -0.122 0.000 1.339 296 N HN 0.366 nan 8.380 nan 0.000 0.498 297 V N 0.390 120.670 119.914 0.610 0.000 2.237 297 V HA -0.066 4.051 4.120 -0.005 0.000 0.245 297 V C 0.630 176.957 176.094 0.387 0.000 1.046 297 V CA 1.790 64.339 62.300 0.415 0.000 1.007 297 V CB -0.617 31.385 31.823 0.298 0.000 0.638 297 V HN 0.652 nan 8.190 nan 0.000 0.445 298 H N -2.407 116.842 119.070 0.299 0.000 3.114 298 H HA 0.196 4.749 4.556 -0.004 0.000 0.325 298 H C -2.568 172.585 175.328 -0.291 0.000 1.206 298 H CA -0.873 55.172 56.048 -0.004 0.000 1.316 298 H CB 2.177 31.898 29.762 -0.069 0.000 1.981 298 H HN -0.092 nan 8.280 nan 0.000 0.527 299 P HA 0.042 nan 4.420 nan 0.000 0.220 299 P C 0.693 177.871 177.300 -0.203 0.000 1.152 299 P CA 0.773 63.383 63.100 -0.818 0.000 0.812 299 P CB 0.457 31.727 31.700 -0.716 0.000 0.792 300 L N 0.605 121.902 121.223 0.124 0.000 2.536 300 L HA 0.172 4.509 4.340 -0.005 0.000 0.242 300 L C 0.881 177.727 176.870 -0.040 0.000 1.280 300 L CA -0.354 54.520 54.840 0.057 0.000 1.221 300 L CB -1.078 41.043 42.059 0.103 0.000 1.449 300 L HN 0.077 nan 8.230 nan 0.000 0.405 301 T N -1.565 112.943 114.554 -0.078 0.000 2.816 301 T HA 0.635 4.982 4.350 -0.005 0.000 0.282 301 T C -0.065 174.498 174.700 -0.228 0.000 0.993 301 T CA -0.439 61.561 62.100 -0.166 0.000 0.994 301 T CB 2.056 70.824 68.868 -0.166 0.000 1.025 301 T HN 0.196 nan 8.240 nan 0.000 0.529 302 I N 1.073 121.434 120.570 -0.347 0.000 2.548 302 I HA 0.609 4.777 4.170 -0.005 0.000 0.287 302 I C 0.579 176.299 176.117 -0.661 0.000 1.103 302 I CA -0.454 60.565 61.300 -0.468 0.000 1.049 302 I CB 1.458 39.180 38.000 -0.463 0.000 1.232 302 I HN 1.229 nan 8.210 nan 0.000 0.429 303 G N 5.408 113.569 108.800 -1.066 0.000 2.250 303 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.252 303 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.252 303 G C -1.388 173.056 174.900 -0.759 0.000 1.325 303 G CA -0.849 43.559 45.100 -1.153 0.000 1.091 303 G HN 0.558 nan 8.290 nan 0.000 0.476 304 E N 0.060 120.039 120.200 -0.369 0.000 2.035 304 E HA 0.528 4.875 4.350 -0.005 0.000 0.271 304 E C -0.539 175.951 176.600 -0.183 0.000 0.953 304 E CA -0.451 55.832 56.400 -0.195 0.000 0.777 304 E CB 1.130 30.787 29.700 -0.071 0.000 1.104 304 E HN 0.594 nan 8.360 nan 0.000 0.408 305 c N 3.439 121.931 118.600 -0.180 0.000 2.595 305 c HA 0.555 5.122 4.570 -0.005 0.000 0.338 305 c C -2.116 171.902 174.090 -0.119 0.000 1.219 305 c CA -1.770 54.462 56.329 -0.162 0.000 1.811 305 c CB 1.176 43.584 42.510 -0.170 0.000 2.313 305 c HN 0.586 nan 8.230 nan 0.000 0.499 306 P HA 0.242 nan 4.420 nan 0.000 0.273 306 P C -1.023 176.253 177.300 -0.040 0.000 1.250 306 P CA -0.335 62.712 63.100 -0.089 0.000 0.793 306 P CB 0.395 32.100 31.700 0.009 0.000 1.011 307 K N 0.859 121.062 120.400 -0.328 0.000 2.379 307 K HA 0.127 4.444 4.320 -0.005 0.000 0.284 307 K C -0.481 176.052 176.600 -0.112 0.000 1.044 307 K CA 0.031 56.087 56.287 -0.385 0.000 0.974 307 K CB -0.698 31.100 32.500 -1.169 0.000 0.962 307 K HN 0.353 nan 8.250 nan 0.000 0.474 308 Y N 3.055 123.234 120.300 -0.201 0.000 2.442 308 Y HA 0.319 4.866 4.550 -0.004 0.000 0.330 308 Y C -0.362 175.466 175.900 -0.119 0.000 1.129 308 Y CA 0.002 57.877 58.100 -0.375 0.000 1.365 308 Y CB 0.522 38.851 38.460 -0.218 0.000 1.233 308 Y HN 0.294 nan 8.280 nan 0.000 0.529 309 V N 6.885 126.302 119.914 -0.828 0.000 3.007 309 V HA 0.253 4.370 4.120 -0.005 0.000 0.311 309 V C -0.215 175.474 176.094 -0.676 0.000 1.120 309 V CA -1.362 60.633 62.300 -0.509 0.000 0.980 309 V CB 2.185 33.833 31.823 -0.291 0.000 1.033 309 V HN 0.719 nan 8.190 nan 0.000 0.429 310 K N 1.734 121.910 120.400 -0.373 0.000 2.862 310 K HA 0.317 4.634 4.320 -0.005 0.000 0.229 310 K C 0.073 176.565 176.600 -0.180 0.000 1.107 310 K CA 0.064 56.191 56.287 -0.265 0.000 1.222 310 K CB 0.042 32.466 32.500 -0.126 0.000 1.067 310 K HN 0.630 nan 8.250 nan 0.000 0.464 311 S N 0.175 115.752 115.700 -0.206 0.000 2.608 311 S HA 0.198 4.665 4.470 -0.005 0.000 0.291 311 S C 0.377 174.918 174.600 -0.098 0.000 1.146 311 S CA -0.761 57.355 58.200 -0.140 0.000 1.043 311 S CB 1.755 64.858 63.200 -0.161 0.000 1.037 311 S HN 0.355 nan 8.310 nan 0.000 0.520 312 E N 0.806 120.968 120.200 -0.064 0.000 2.201 312 E HA 0.064 4.411 4.350 -0.005 0.000 0.193 312 E C -0.317 176.268 176.600 -0.026 0.000 0.957 312 E CA 0.503 56.883 56.400 -0.034 0.000 0.858 312 E CB 0.330 30.017 29.700 -0.022 0.000 0.816 312 E HN 0.568 nan 8.360 nan 0.000 0.475 313 K N 0.170 120.548 120.400 -0.037 0.000 2.543 313 K HA 0.440 4.757 4.320 -0.005 0.000 0.255 313 K C -1.156 175.416 176.600 -0.045 0.000 0.934 313 K CA -0.451 55.820 56.287 -0.027 0.000 0.810 313 K CB 1.431 33.922 32.500 -0.015 0.000 1.315 313 K HN -0.139 nan 8.250 nan 0.000 0.433 314 L N 2.920 124.122 121.223 -0.036 0.000 2.502 314 L HA 0.306 4.643 4.340 -0.005 0.000 0.247 314 L C -0.946 175.919 176.870 -0.009 0.000 1.180 314 L CA -1.023 53.789 54.840 -0.047 0.000 0.956 314 L CB 1.523 43.539 42.059 -0.072 0.000 1.282 314 L HN 0.455 nan 8.230 nan 0.000 0.470 315 V N 2.870 122.779 119.914 -0.008 0.000 2.339 315 V HA 0.179 4.296 4.120 -0.005 0.000 0.261 315 V C 0.453 176.555 176.094 0.013 0.000 1.058 315 V CA -0.493 61.813 62.300 0.010 0.000 0.897 315 V CB 1.137 32.966 31.823 0.010 0.000 1.052 315 V HN 0.344 nan 8.190 nan 0.000 0.480 316 L N 4.580 125.819 121.223 0.026 0.000 2.456 316 L HA 0.452 4.789 4.340 -0.005 0.000 0.272 316 L C 0.769 177.664 176.870 0.042 0.000 1.189 316 L CA 0.472 55.329 54.840 0.028 0.000 0.846 316 L CB 0.892 42.971 42.059 0.035 0.000 1.111 316 L HN 0.740 nan 8.230 nan 0.000 0.475 317 A N 2.412 125.256 122.820 0.039 0.000 2.301 317 A HA 0.553 4.870 4.320 -0.005 0.000 0.298 317 A C 0.792 178.423 177.584 0.080 0.000 1.185 317 A CA 0.229 52.303 52.037 0.061 0.000 0.830 317 A CB 0.309 19.337 19.000 0.048 0.000 1.112 317 A HN 0.908 nan 8.150 nan 0.000 0.508 318 T N 0.635 115.266 114.554 0.128 0.000 3.056 318 T HA 0.351 4.698 4.350 -0.005 0.000 0.241 318 T C 1.139 175.937 174.700 0.162 0.000 1.006 318 T CA 0.646 62.842 62.100 0.158 0.000 1.115 318 T CB -0.455 68.541 68.868 0.213 0.000 0.939 318 T HN 0.906 nan 8.240 nan 0.000 0.462 319 G N 1.977 110.855 108.800 0.130 0.000 2.510 319 G HA2 0.643 4.601 3.960 -0.005 0.000 0.280 319 G HA3 0.643 4.601 3.960 -0.005 0.000 0.280 319 G C -0.236 174.414 174.900 -0.417 0.000 1.386 319 G CA -0.951 44.004 45.100 -0.242 0.000 1.047 319 G HN 0.686 nan 8.290 nan 0.000 0.527 320 L N -2.318 118.447 121.223 -0.762 0.000 2.440 320 L HA 0.707 5.044 4.340 -0.005 0.000 0.262 320 L C 0.861 177.619 176.870 -0.187 0.000 1.072 320 L CA -1.276 53.234 54.840 -0.550 0.000 0.798 320 L CB 0.781 42.376 42.059 -0.773 0.000 1.307 320 L HN 0.474 nan 8.230 nan 0.000 0.475 321 R N 1.209 121.619 120.500 -0.149 0.000 2.585 321 R HA -0.001 4.336 4.340 -0.005 0.000 0.275 321 R C -0.524 175.754 176.300 -0.036 0.000 1.018 321 R CA -0.051 56.001 56.100 -0.081 0.000 1.072 321 R CB 0.191 30.428 30.300 -0.105 0.000 0.953 321 R HN 0.775 nan 8.270 nan 0.000 0.419 322 N N 3.159 121.863 118.700 0.008 0.000 2.419 322 N HA 0.171 4.908 4.740 -0.005 0.000 0.264 322 N C -1.367 174.164 175.510 0.035 0.000 1.031 322 N CA -0.412 52.661 53.050 0.039 0.000 0.951 322 N CB 1.500 40.012 38.487 0.041 0.000 1.101 322 N HN 0.344 nan 8.380 nan 0.000 0.488 323 V N 5.056 125.007 119.914 0.063 0.000 2.405 323 V HA 0.336 4.454 4.120 -0.005 0.000 0.253 323 V C -2.187 173.919 176.094 0.020 0.000 0.963 323 V CA -1.245 61.087 62.300 0.054 0.000 1.003 323 V CB 0.461 32.353 31.823 0.116 0.000 1.251 323 V HN 0.579 nan 8.190 nan 0.000 0.520 324 P HA 0.567 nan 4.420 nan 0.000 0.272 324 P C 0.037 177.331 177.300 -0.011 0.000 1.240 324 P CA 0.571 63.662 63.100 -0.015 0.000 0.791 324 P CB 0.653 32.343 31.700 -0.016 0.000 0.978 331 L N -0.730 120.476 121.223 -0.028 0.000 2.592 331 L HA 0.558 4.896 4.340 -0.005 0.000 0.227 331 L C 0.974 177.641 176.870 -0.338 0.000 1.127 331 L CA 0.906 55.652 54.840 -0.156 0.000 0.884 331 L CB -0.211 41.742 42.059 -0.177 0.000 1.065 331 L HN 0.404 nan 8.230 nan 0.000 0.457 332 F N -1.055 118.855 119.950 -0.066 0.000 2.746 332 F HA 0.425 4.949 4.527 -0.004 0.000 0.320 332 F C 1.717 177.491 175.800 -0.043 0.000 1.097 332 F CA 0.217 58.189 58.000 -0.046 0.000 1.195 332 F CB 0.395 39.359 39.000 -0.060 0.000 1.056 332 F HN -0.001 nan 8.300 nan 0.000 0.562 333 G N 0.746 109.563 108.800 0.028 0.000 2.160 333 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.251 333 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.251 333 G C 0.899 175.682 174.900 -0.196 0.000 1.008 333 G CA 0.536 45.625 45.100 -0.017 0.000 0.724 333 G HN 0.574 nan 8.290 nan 0.000 0.514 334 A N -0.570 122.051 122.820 -0.331 0.000 1.997 334 A HA 0.675 4.992 4.320 -0.005 0.000 0.214 334 A C 1.153 178.386 177.584 -0.584 0.000 1.458 334 A CA 0.615 52.197 52.037 -0.759 0.000 0.692 334 A CB 0.161 18.832 19.000 -0.549 0.000 1.145 334 A HN 0.680 nan 8.150 nan 0.000 0.515 335 I N 0.685 120.955 120.570 -0.501 0.000 2.587 335 I HA 0.257 4.424 4.170 -0.005 0.000 0.284 335 I C 1.174 177.065 176.117 -0.377 0.000 1.134 335 I CA 0.721 61.597 61.300 -0.705 0.000 1.410 335 I CB 0.677 38.173 38.000 -0.839 0.000 1.392 335 I HN 0.647 nan 8.210 nan 0.000 0.545 336 A N 4.346 127.057 122.820 -0.183 0.000 2.872 336 A HA -0.134 4.183 4.320 -0.005 0.000 0.273 336 A C 0.706 178.229 177.584 -0.101 0.000 1.442 336 A CA 0.946 52.935 52.037 -0.080 0.000 0.801 336 A CB -2.063 16.880 19.000 -0.095 0.000 1.031 336 A HN 1.020 nan 8.150 nan 0.000 0.582 337 G N -1.424 107.284 108.800 -0.153 0.000 3.366 337 G HA2 0.564 4.522 3.960 -0.005 0.000 0.179 337 G HA3 0.564 4.522 3.960 -0.005 0.000 0.179 337 G C 0.638 175.463 174.900 -0.124 0.000 1.143 337 G CA 0.172 45.178 45.100 -0.156 0.000 0.810 337 G HN 1.154 nan 8.290 nan 0.000 0.697 338 F N 0.712 120.610 119.950 -0.087 0.000 2.216 338 F HA 0.290 4.814 4.527 -0.005 0.000 0.300 338 F C 1.170 176.895 175.800 -0.125 0.000 1.085 338 F CA 0.269 58.199 58.000 -0.117 0.000 1.326 338 F CB -0.561 38.339 39.000 -0.167 0.000 1.027 338 F HN -0.060 nan 8.300 nan 0.000 0.497 339 I N 2.586 122.877 120.570 -0.465 0.000 2.243 339 I HA 0.039 4.206 4.170 -0.005 0.000 0.297 339 I C 1.024 177.082 176.117 -0.098 0.000 1.161 339 I CA -0.015 61.151 61.300 -0.223 0.000 1.298 339 I CB 0.266 38.095 38.000 -0.284 0.000 1.475 339 I HN 0.259 nan 8.210 nan 0.000 0.561 340 E N 4.045 124.212 120.200 -0.054 0.000 2.097 340 E HA -0.126 4.221 4.350 -0.005 0.000 0.196 340 E C 1.112 177.712 176.600 0.000 0.000 1.000 340 E CA 0.881 57.268 56.400 -0.022 0.000 0.804 340 E CB 0.089 29.783 29.700 -0.010 0.000 0.740 340 E HN 0.756 nan 8.360 nan 0.000 0.454 341 G N -0.476 108.274 108.800 -0.083 0.000 2.725 341 G HA2 0.522 4.479 3.960 -0.005 0.000 0.288 341 G HA3 0.522 4.479 3.960 -0.005 0.000 0.288 341 G C -0.674 173.879 174.900 -0.578 0.000 1.399 341 G CA -0.275 44.747 45.100 -0.129 0.000 0.859 341 G HN 0.189 nan 8.290 nan 0.000 0.479 342 G N -1.566 106.916 108.800 -0.529 0.000 2.511 342 G HA2 0.524 4.481 3.960 -0.005 0.000 0.316 342 G HA3 0.524 4.481 3.960 -0.005 0.000 0.316 342 G C -1.185 173.492 174.900 -0.372 0.000 1.210 342 G CA -0.615 43.956 45.100 -0.883 0.000 0.969 342 G HN 0.394 nan 8.290 nan 0.000 0.492 343 W N 0.411 121.509 121.300 -0.335 0.000 2.361 343 W HA 0.392 5.049 4.660 -0.004 0.000 0.314 343 W C 0.963 177.358 176.519 -0.206 0.000 1.041 343 W CA -0.930 56.277 57.345 -0.230 0.000 1.241 343 W CB 1.117 30.464 29.460 -0.187 0.000 1.279 343 W HN 0.675 nan 8.180 nan 0.000 0.436 344 Q N 1.676 121.498 119.800 0.037 0.000 2.311 344 Q HA -0.026 4.311 4.340 -0.005 0.000 0.203 344 Q C 2.067 178.070 176.000 0.005 0.000 0.954 344 Q CA 1.190 56.965 55.803 -0.047 0.000 0.885 344 Q CB 0.121 28.833 28.738 -0.043 0.000 0.963 344 Q HN 0.741 nan 8.270 nan 0.000 0.471 345 G N 1.476 110.289 108.800 0.022 0.000 2.408 345 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.217 345 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.217 345 G C 0.810 175.752 174.900 0.070 0.000 1.150 345 G CA -0.073 45.031 45.100 0.006 0.000 0.776 345 G HN 0.245 nan 8.290 nan 0.000 0.542 346 M N 2.199 121.895 119.600 0.160 0.000 2.266 346 M HA 0.323 4.800 4.480 -0.005 0.000 0.340 346 M C 0.726 177.191 176.300 0.274 0.000 1.486 346 M CA -0.208 55.234 55.300 0.236 0.000 1.209 346 M CB 1.009 33.854 32.600 0.408 0.000 1.714 346 M HN 0.039 nan 8.290 nan 0.000 0.459 347 V N 1.208 121.237 119.914 0.192 0.000 3.346 347 V HA 0.250 4.367 4.120 -0.005 0.000 0.309 347 V C 0.383 176.516 176.094 0.064 0.000 1.457 347 V CA 0.025 62.441 62.300 0.193 0.000 1.069 347 V CB -0.024 31.887 31.823 0.147 0.000 0.944 347 V HN 0.847 nan 8.190 nan 0.000 0.449 348 D N 0.740 121.167 120.400 0.046 0.000 2.460 348 D HA 0.515 5.153 4.640 -0.005 0.000 0.229 348 D C 0.757 177.001 176.300 -0.094 0.000 1.170 348 D CA 0.783 54.767 54.000 -0.027 0.000 0.827 348 D CB 0.774 41.577 40.800 0.006 0.000 0.973 348 D HN 0.844 nan 8.370 nan 0.000 0.496 349 G N -0.613 108.091 108.800 -0.160 0.000 2.369 349 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.293 349 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.293 349 G C -0.716 174.040 174.900 -0.240 0.000 1.301 349 G CA -0.757 44.170 45.100 -0.289 0.000 0.913 349 G HN -0.018 nan 8.290 nan 0.000 0.540 350 W N -0.262 120.794 121.300 -0.407 0.000 2.494 350 W HA 0.296 4.954 4.660 -0.004 0.000 0.286 350 W C 0.571 176.723 176.519 -0.612 0.000 1.218 350 W CA 0.810 57.763 57.345 -0.653 0.000 1.313 350 W CB -0.372 28.421 29.460 -1.111 0.000 1.105 350 W HN 0.439 nan 8.180 nan 0.000 0.561 351 Y N -0.691 119.746 120.300 0.228 0.000 2.536 351 Y HA 0.743 5.290 4.550 -0.005 0.000 0.347 351 Y C 0.693 176.630 175.900 0.062 0.000 1.000 351 Y CA -0.816 57.343 58.100 0.098 0.000 1.051 351 Y CB 1.428 39.907 38.460 0.032 0.000 1.259 351 Y HN -0.134 nan 8.280 nan 0.000 0.468 352 G N 0.147 109.036 108.800 0.148 0.000 2.490 352 G HA2 0.539 4.496 3.960 -0.005 0.000 0.308 352 G HA3 0.539 4.496 3.960 -0.005 0.000 0.308 352 G C -2.363 172.597 174.900 0.099 0.000 1.286 352 G CA -0.838 44.348 45.100 0.143 0.000 0.825 352 G HN 0.421 nan 8.290 nan 0.000 0.479 353 Y N -1.382 119.207 120.300 0.482 0.000 2.662 353 Y HA 0.827 5.374 4.550 -0.004 0.000 0.335 353 Y C 0.178 176.292 175.900 0.357 0.000 1.066 353 Y CA -0.723 57.658 58.100 0.468 0.000 1.116 353 Y CB 2.289 40.920 38.460 0.286 0.000 1.308 353 Y HN 0.883 nan 8.280 nan 0.000 0.502 366 D N 1.218 121.798 120.400 0.299 0.000 2.422 366 D HA 0.389 5.027 4.640 -0.005 0.000 0.227 366 D C 1.047 177.475 176.300 0.213 0.000 1.190 366 D CA 0.053 54.246 54.000 0.322 0.000 0.905 366 D CB 0.512 41.465 40.800 0.255 0.000 1.034 366 D HN 0.448 nan 8.370 nan 0.000 0.507 367 K N 2.237 122.733 120.400 0.159 0.000 2.217 367 K HA -0.131 4.186 4.320 -0.005 0.000 0.202 367 K C 1.602 178.262 176.600 0.101 0.000 1.051 367 K CA 0.583 56.924 56.287 0.090 0.000 0.952 367 K CB 0.234 32.764 32.500 0.049 0.000 0.736 367 K HN 0.505 nan 8.250 nan 0.000 0.453 368 E N 0.967 121.241 120.200 0.123 0.000 2.058 368 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 368 E C 1.903 178.588 176.600 0.142 0.000 0.997 368 E CA 1.759 58.229 56.400 0.117 0.000 0.801 368 E CB 0.065 29.832 29.700 0.112 0.000 0.746 368 E HN 0.256 nan 8.360 nan 0.000 0.450 369 S N -1.137 114.669 115.700 0.176 0.000 2.496 369 S HA -0.021 4.447 4.470 -0.005 0.000 0.224 369 S C 1.913 176.731 174.600 0.364 0.000 0.996 369 S CA 1.052 59.378 58.200 0.210 0.000 0.927 369 S CB 0.001 63.291 63.200 0.149 0.000 0.774 369 S HN 0.159 nan 8.310 nan 0.000 0.524 370 T N 1.575 116.321 114.554 0.319 0.000 2.904 370 T HA 0.018 4.365 4.350 -0.005 0.000 0.267 370 T C 1.856 176.678 174.700 0.205 0.000 1.059 370 T CA 1.433 63.682 62.100 0.247 0.000 1.137 370 T CB -0.303 68.573 68.868 0.015 0.000 0.879 370 T HN 0.375 nan 8.240 nan 0.000 0.467 371 Q N 1.340 121.234 119.800 0.156 0.000 2.046 371 Q HA -0.003 4.334 4.340 -0.005 0.000 0.200 371 Q C 2.216 178.372 176.000 0.261 0.000 0.975 371 Q CA 1.560 57.460 55.803 0.161 0.000 0.836 371 Q CB -0.245 28.553 28.738 0.100 0.000 0.896 371 Q HN 0.205 nan 8.270 nan 0.000 0.428 372 K N 0.033 120.577 120.400 0.241 0.000 2.001 372 K HA -0.153 4.164 4.320 -0.005 0.000 0.214 372 K C 1.821 178.641 176.600 0.366 0.000 1.050 372 K CA 1.865 58.303 56.287 0.251 0.000 0.934 372 K CB -0.904 31.716 32.500 0.201 0.000 0.718 372 K HN 0.240 nan 8.250 nan 0.000 0.443 373 A N -0.028 123.070 122.820 0.463 0.000 1.873 373 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 373 A C 2.273 180.291 177.584 0.723 0.000 1.193 373 A CA 1.972 54.395 52.037 0.644 0.000 0.629 373 A CB -1.132 18.324 19.000 0.759 0.000 0.826 373 A HN 0.493 nan 8.150 nan 0.000 0.447 374 F N 1.187 121.455 119.950 0.530 0.000 2.126 374 F HA -0.223 4.301 4.527 -0.005 0.000 0.299 374 F C 1.843 177.778 175.800 0.226 0.000 1.096 374 F CA 2.275 60.480 58.000 0.342 0.000 1.255 374 F CB -0.177 38.806 39.000 -0.027 0.000 0.997 374 F HN 0.263 nan 8.300 nan 0.000 0.479 375 D N -0.014 120.544 120.400 0.263 0.000 2.144 375 D HA -0.109 4.528 4.640 -0.005 0.000 0.200 375 D C 2.475 178.788 176.300 0.022 0.000 0.978 375 D CA 1.377 55.441 54.000 0.106 0.000 0.833 375 D CB -1.047 39.847 40.800 0.157 0.000 0.961 375 D HN 0.458 nan 8.370 nan 0.000 0.470 376 G N 1.309 110.162 108.800 0.088 0.000 2.433 376 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.216 376 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.216 376 G C 1.562 176.398 174.900 -0.107 0.000 1.186 376 G CA 0.238 45.318 45.100 -0.033 0.000 0.779 376 G HN 0.158 nan 8.290 nan 0.000 0.543 377 I N 1.444 122.000 120.570 -0.023 0.000 2.361 377 I HA -0.093 4.074 4.170 -0.005 0.000 0.251 377 I C 2.881 178.920 176.117 -0.129 0.000 1.133 377 I CA 1.214 62.483 61.300 -0.051 0.000 1.413 377 I CB -1.448 36.620 38.000 0.114 0.000 1.073 377 I HN 0.097 nan 8.210 nan 0.000 0.424 378 T N 1.410 115.815 114.554 -0.247 0.000 2.684 378 T HA -0.155 4.193 4.350 -0.005 0.000 0.267 378 T C 1.752 176.373 174.700 -0.132 0.000 1.036 378 T CA 1.485 63.430 62.100 -0.258 0.000 1.148 378 T CB -0.159 68.501 68.868 -0.346 0.000 0.863 378 T HN 0.267 nan 8.240 nan 0.000 0.436 379 N N 0.774 119.408 118.700 -0.109 0.000 2.188 379 N HA -0.036 4.702 4.740 -0.005 0.000 0.184 379 N C 1.786 177.247 175.510 -0.082 0.000 1.018 379 N CA 0.851 53.853 53.050 -0.080 0.000 0.858 379 N CB -0.234 38.211 38.487 -0.070 0.000 0.989 379 N HN 0.465 nan 8.380 nan 0.000 0.426 380 K N 0.934 121.271 120.400 -0.105 0.000 2.009 380 K HA -0.077 4.240 4.320 -0.005 0.000 0.210 380 K C 1.696 178.262 176.600 -0.057 0.000 1.049 380 K CA 1.210 57.440 56.287 -0.095 0.000 0.929 380 K CB -0.087 32.340 32.500 -0.122 0.000 0.714 380 K HN -0.120 nan 8.250 nan 0.000 0.440 381 V N 2.184 122.066 119.914 -0.052 0.000 2.490 381 V HA -0.230 3.887 4.120 -0.005 0.000 0.250 381 V C 1.957 178.036 176.094 -0.025 0.000 1.061 381 V CA 1.783 64.067 62.300 -0.027 0.000 1.064 381 V CB -0.659 31.151 31.823 -0.021 0.000 0.670 381 V HN 0.408 nan 8.190 nan 0.000 0.461 382 N N 0.073 118.750 118.700 -0.037 0.000 2.173 382 N HA -0.084 4.654 4.740 -0.005 0.000 0.184 382 N C 2.140 177.635 175.510 -0.026 0.000 1.025 382 N CA 1.513 54.545 53.050 -0.031 0.000 0.852 382 N CB -0.416 38.052 38.487 -0.033 0.000 0.998 382 N HN 0.372 nan 8.380 nan 0.000 0.427 383 S N 0.967 116.649 115.700 -0.028 0.000 2.380 383 S HA -0.142 4.325 4.470 -0.005 0.000 0.229 383 S C 2.264 176.859 174.600 -0.008 0.000 1.050 383 S CA 1.426 59.614 58.200 -0.020 0.000 1.100 383 S CB -0.654 62.531 63.200 -0.026 0.000 0.984 383 S HN 0.091 nan 8.310 nan 0.000 0.434 384 V N 1.740 121.655 119.914 0.001 0.000 2.324 384 V HA -0.211 3.907 4.120 -0.005 0.000 0.250 384 V C 2.018 178.111 176.094 -0.002 0.000 1.060 384 V CA 1.835 64.151 62.300 0.026 0.000 1.042 384 V CB -0.679 31.173 31.823 0.048 0.000 0.650 384 V HN 0.446 nan 8.190 nan 0.000 0.450 385 I N 0.181 120.738 120.570 -0.022 0.000 2.277 385 I HA -0.166 4.001 4.170 -0.005 0.000 0.243 385 I C 2.626 178.700 176.117 -0.071 0.000 1.094 385 I CA 1.683 62.949 61.300 -0.057 0.000 1.393 385 I CB -0.443 37.533 38.000 -0.041 0.000 1.078 385 I HN 0.484 nan 8.210 nan 0.000 0.417 386 E N 1.111 121.284 120.200 -0.046 0.000 2.216 386 E HA -0.147 4.200 4.350 -0.005 0.000 0.192 386 E C 1.444 178.022 176.600 -0.037 0.000 0.988 386 E CA 0.613 56.988 56.400 -0.042 0.000 0.834 386 E CB -0.044 29.639 29.700 -0.028 0.000 0.772 386 E HN 0.225 nan 8.360 nan 0.000 0.479 387 K N 0.749 121.133 120.400 -0.026 0.000 2.525 387 K HA 0.058 4.376 4.320 -0.005 0.000 0.192 387 K C 0.557 177.150 176.600 -0.011 0.000 1.029 387 K CA 0.079 56.361 56.287 -0.008 0.000 1.029 387 K CB -0.177 32.332 32.500 0.014 0.000 0.814 387 K HN 0.258 nan 8.250 nan 0.000 0.503 388 M N 1.934 121.497 119.600 -0.062 0.000 2.094 388 M HA 0.163 4.641 4.480 -0.005 0.000 0.348 388 M C -0.557 175.679 176.300 -0.106 0.000 1.267 388 M CA -0.932 54.298 55.300 -0.115 0.000 1.125 388 M CB 0.212 32.651 32.600 -0.269 0.000 1.527 388 M HN -0.163 nan 8.290 nan 0.000 0.447 389 N N 2.675 121.345 118.700 -0.051 0.000 2.508 389 N HA 0.384 5.122 4.740 -0.005 0.000 0.264 389 N C -1.204 174.257 175.510 -0.082 0.000 1.216 389 N CA 0.296 53.321 53.050 -0.041 0.000 0.943 389 N CB 0.766 39.256 38.487 0.005 0.000 1.113 389 N HN 0.742 nan 8.380 nan 0.000 0.447 390 T N 1.484 115.996 114.554 -0.070 0.000 3.032 390 T HA 0.425 4.772 4.350 -0.005 0.000 0.312 390 T C -1.501 173.174 174.700 -0.041 0.000 1.078 390 T CA -0.748 61.301 62.100 -0.085 0.000 1.028 390 T CB 0.619 69.417 68.868 -0.117 0.000 1.091 390 T HN 0.610 nan 8.240 nan 0.000 0.457 391 Q N 3.376 123.159 119.800 -0.028 0.000 2.605 391 Q HA 0.492 4.830 4.340 -0.005 0.000 0.296 391 Q C -1.256 174.773 176.000 0.049 0.000 1.056 391 Q CA -1.130 54.690 55.803 0.028 0.000 0.778 391 Q CB 1.684 30.449 28.738 0.045 0.000 1.497 391 Q HN 0.666 nan 8.270 nan 0.000 0.443 392 F N 1.141 121.069 119.950 -0.036 0.000 2.490 392 F HA 0.373 4.898 4.527 -0.004 0.000 0.357 392 F C 0.005 175.788 175.800 -0.029 0.000 1.166 392 F CA 0.487 58.464 58.000 -0.039 0.000 1.116 392 F CB -0.009 38.971 39.000 -0.034 0.000 1.171 392 F HN 0.762 nan 8.300 nan 0.000 0.576 393 E N 3.517 123.667 120.200 -0.083 0.000 2.244 393 E HA 0.703 5.050 4.350 -0.005 0.000 0.266 393 E C -0.103 176.438 176.600 -0.099 0.000 0.914 393 E CA -0.234 56.171 56.400 0.009 0.000 0.794 393 E CB 1.587 31.280 29.700 -0.011 0.000 1.210 393 E HN 0.738 nan 8.360 nan 0.000 0.414 394 A N -0.199 122.641 122.820 0.032 0.000 1.997 394 A HA 0.385 4.702 4.320 -0.005 0.000 0.212 394 A C 1.905 179.475 177.584 -0.024 0.000 1.178 394 A CA 1.809 53.851 52.037 0.009 0.000 0.698 394 A CB -0.330 18.735 19.000 0.108 0.000 0.842 394 A HN 1.572 nan 8.150 nan 0.000 0.458 395 V N -1.600 118.318 119.914 0.007 0.000 0.489 395 V HA -0.310 3.807 4.120 -0.005 0.000 0.092 395 V C 1.407 177.514 176.094 0.021 0.000 2.367 395 V CA 1.658 63.965 62.300 0.013 0.000 3.630 395 V CB -2.161 29.652 31.823 -0.017 0.000 0.914 395 V HN 1.093 nan 8.190 nan 0.000 0.957 396 G N 2.357 111.155 108.800 -0.003 0.000 2.391 396 G HA2 0.515 4.472 3.960 -0.005 0.000 0.305 396 G HA3 0.515 4.472 3.960 -0.005 0.000 0.305 396 G C -0.346 174.527 174.900 -0.044 0.000 1.072 396 G CA -0.198 44.897 45.100 -0.008 0.000 1.016 396 G HN 0.356 nan 8.290 nan 0.000 0.418 397 K N 1.668 122.019 120.400 -0.082 0.000 2.185 397 K HA 0.418 4.735 4.320 -0.005 0.000 0.240 397 K C -0.320 175.974 176.600 -0.511 0.000 0.983 397 K CA -0.686 55.421 56.287 -0.299 0.000 0.873 397 K CB 1.991 34.270 32.500 -0.370 0.000 1.118 397 K HN 0.426 nan 8.250 nan 0.000 0.441 398 E N 1.379 121.148 120.200 -0.720 0.000 2.171 398 E HA 0.428 4.775 4.350 -0.005 0.000 0.271 398 E C -0.881 175.233 176.600 -0.810 0.000 0.916 398 E CA -0.478 55.582 56.400 -0.567 0.000 0.774 398 E CB 1.019 30.512 29.700 -0.345 0.000 1.128 398 E HN 0.261 nan 8.360 nan 0.000 0.403 399 F N 0.076 120.018 119.950 -0.013 0.000 2.588 399 F HA 0.225 4.749 4.527 -0.004 0.000 0.310 399 F C 0.796 176.608 175.800 0.019 0.000 1.082 399 F CA -0.864 57.137 58.000 0.002 0.000 0.929 399 F CB 1.589 40.592 39.000 0.005 0.000 1.254 399 F HN 0.286 nan 8.300 nan 0.000 0.455 400 S N 0.629 116.472 115.700 0.239 0.000 2.671 400 S HA 0.308 4.775 4.470 -0.005 0.000 0.272 400 S C 0.706 175.384 174.600 0.129 0.000 1.174 400 S CA -0.533 57.762 58.200 0.158 0.000 1.004 400 S CB 0.698 63.984 63.200 0.143 0.000 1.077 400 S HN 0.568 nan 8.310 nan 0.000 0.553 401 N N 0.373 119.132 118.700 0.098 0.000 2.223 401 N HA 0.043 4.781 4.740 -0.005 0.000 0.185 401 N C 1.079 176.621 175.510 0.053 0.000 1.016 401 N CA 0.999 54.091 53.050 0.070 0.000 0.863 401 N CB -0.739 37.783 38.487 0.060 0.000 0.983 401 N HN 0.569 nan 8.380 nan 0.000 0.429 402 L N 0.500 121.758 121.223 0.059 0.000 2.653 402 L HA 0.179 4.517 4.340 -0.005 0.000 0.232 402 L C 0.231 177.123 176.870 0.037 0.000 1.169 402 L CA 0.274 55.139 54.840 0.042 0.000 0.951 402 L CB -0.003 42.083 42.059 0.045 0.000 1.181 402 L HN 0.040 nan 8.230 nan 0.000 0.460 403 E N -0.320 119.906 120.200 0.044 0.000 2.869 403 E HA 0.135 4.483 4.350 -0.005 0.000 0.207 403 E C 1.146 177.692 176.600 -0.089 0.000 0.986 403 E CA -0.226 56.180 56.400 0.009 0.000 1.131 403 E CB 0.604 30.373 29.700 0.114 0.000 1.098 403 E HN 0.311 nan 8.360 nan 0.000 0.459 404 R N 0.583 121.046 120.500 -0.061 0.000 2.081 404 R HA -0.045 4.292 4.340 -0.005 0.000 0.235 404 R C 2.081 178.288 176.300 -0.155 0.000 1.131 404 R CA 1.106 57.150 56.100 -0.094 0.000 0.960 404 R CB -0.002 30.272 30.300 -0.044 0.000 0.856 404 R HN 0.077 nan 8.270 nan 0.000 0.436 405 R N 0.359 120.787 120.500 -0.119 0.000 2.091 405 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 405 R C 2.293 178.482 176.300 -0.184 0.000 1.136 405 R CA 1.444 57.473 56.100 -0.119 0.000 0.959 405 R CB -0.402 29.852 30.300 -0.076 0.000 0.856 405 R HN 0.133 nan 8.270 nan 0.000 0.437 406 L N 1.131 122.205 121.223 -0.248 0.000 2.044 406 L HA -0.119 4.218 4.340 -0.005 0.000 0.205 406 L C 2.231 178.677 176.870 -0.706 0.000 1.075 406 L CA 1.920 56.554 54.840 -0.343 0.000 0.747 406 L CB -0.615 41.294 42.059 -0.250 0.000 0.903 406 L HN 0.166 nan 8.230 nan 0.000 0.435 407 E N -0.451 119.068 120.200 -1.135 0.000 2.114 407 E HA -0.341 4.006 4.350 -0.005 0.000 0.199 407 E C 2.015 178.326 176.600 -0.482 0.000 1.008 407 E CA 1.887 57.486 56.400 -1.336 0.000 0.810 407 E CB -0.528 28.755 29.700 -0.694 0.000 0.739 407 E HN 0.718 nan 8.360 nan 0.000 0.456 408 N N 0.199 118.720 118.700 -0.299 0.000 2.409 408 N HA -0.118 4.619 4.740 -0.005 0.000 0.179 408 N C 2.142 177.584 175.510 -0.114 0.000 1.032 408 N CA 0.366 53.327 53.050 -0.149 0.000 0.898 408 N CB -0.032 38.391 38.487 -0.107 0.000 0.971 408 N HN 0.327 nan 8.380 nan 0.000 0.441 409 L N 1.227 122.366 121.223 -0.140 0.000 1.994 409 L HA -0.229 4.109 4.340 -0.005 0.000 0.208 409 L C 2.217 179.064 176.870 -0.040 0.000 1.071 409 L CA 1.595 56.386 54.840 -0.082 0.000 0.745 409 L CB -0.703 41.309 42.059 -0.080 0.000 0.892 409 L HN 0.210 nan 8.230 nan 0.000 0.431 410 N N 0.555 119.231 118.700 -0.041 0.000 2.060 410 N HA -0.315 4.422 4.740 -0.005 0.000 0.195 410 N C 1.787 177.337 175.510 0.067 0.000 1.028 410 N CA 2.207 55.297 53.050 0.067 0.000 0.861 410 N CB -0.148 38.445 38.487 0.178 0.000 1.029 410 N HN 0.201 nan 8.380 nan 0.000 0.428 411 K N 0.859 121.274 120.400 0.025 0.000 2.057 411 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 411 K C 1.891 178.505 176.600 0.024 0.000 1.049 411 K CA 1.498 57.805 56.287 0.034 0.000 0.931 411 K CB -0.328 32.178 32.500 0.010 0.000 0.714 411 K HN 0.148 nan 8.250 nan 0.000 0.440 412 K N 0.307 120.703 120.400 -0.007 0.000 2.209 412 K HA -0.094 4.223 4.320 -0.005 0.000 0.204 412 K C 2.034 178.613 176.600 -0.034 0.000 1.048 412 K CA 1.639 57.911 56.287 -0.026 0.000 0.940 412 K CB -0.158 32.316 32.500 -0.044 0.000 0.729 412 K HN 0.385 nan 8.250 nan 0.000 0.451 413 M N -0.472 119.126 119.600 -0.003 0.000 2.325 413 M HA -0.038 4.439 4.480 -0.005 0.000 0.265 413 M C 1.530 177.891 176.300 0.101 0.000 1.094 413 M CA 1.540 56.832 55.300 -0.014 0.000 1.161 413 M CB 0.043 32.688 32.600 0.074 0.000 1.358 413 M HN 0.057 nan 8.290 nan 0.000 0.446 414 E N 1.246 121.555 120.200 0.181 0.000 2.077 414 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 414 E C 1.494 178.222 176.600 0.212 0.000 0.989 414 E CA 1.757 58.313 56.400 0.259 0.000 0.800 414 E CB -0.183 29.628 29.700 0.185 0.000 0.746 414 E HN 0.507 nan 8.360 nan 0.000 0.452 415 D N -0.827 119.640 120.400 0.111 0.000 2.123 415 D HA -0.122 4.515 4.640 -0.005 0.000 0.196 415 D C 1.855 178.170 176.300 0.026 0.000 0.992 415 D CA 1.416 55.459 54.000 0.072 0.000 0.833 415 D CB -0.726 40.090 40.800 0.026 0.000 0.954 415 D HN 0.342 nan 8.370 nan 0.000 0.455 416 G N -0.331 108.430 108.800 -0.066 0.000 2.476 416 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 416 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 416 G C 1.549 176.327 174.900 -0.205 0.000 1.164 416 G CA 0.377 45.349 45.100 -0.214 0.000 0.768 416 G HN 0.275 nan 8.290 nan 0.000 0.560 417 F N -0.183 119.805 119.950 0.063 0.000 2.293 417 F HA 0.140 4.664 4.527 -0.004 0.000 0.297 417 F C 2.398 178.320 175.800 0.203 0.000 1.089 417 F CA 0.338 58.399 58.000 0.102 0.000 1.377 417 F CB -0.100 39.030 39.000 0.216 0.000 1.051 417 F HN 0.130 nan 8.300 nan 0.000 0.511 418 L N 0.404 121.847 121.223 0.368 0.000 2.042 418 L HA -0.240 4.097 4.340 -0.005 0.000 0.210 418 L C 1.686 178.663 176.870 0.177 0.000 1.076 418 L CA 1.992 57.003 54.840 0.286 0.000 0.749 418 L CB -0.679 41.517 42.059 0.228 0.000 0.893 418 L HN -0.056 nan 8.230 nan 0.000 0.432 419 D N -0.872 119.586 120.400 0.096 0.000 2.123 419 D HA -0.127 4.510 4.640 -0.005 0.000 0.200 419 D C 2.348 178.676 176.300 0.046 0.000 0.976 419 D CA 1.551 55.576 54.000 0.042 0.000 0.831 419 D CB -0.383 40.402 40.800 -0.025 0.000 0.974 419 D HN 0.269 nan 8.370 nan 0.000 0.469 420 V N 0.098 120.009 119.914 -0.004 0.000 2.233 420 V HA -0.252 3.866 4.120 -0.005 0.000 0.247 420 V C 2.169 178.264 176.094 0.002 0.000 1.050 420 V CA 1.653 63.907 62.300 -0.077 0.000 1.010 420 V CB -0.805 30.873 31.823 -0.240 0.000 0.637 420 V HN 0.307 nan 8.190 nan 0.000 0.444 421 W N 0.186 121.576 121.300 0.150 0.000 2.363 421 W HA -0.180 4.477 4.660 -0.005 0.000 0.296 421 W C 2.664 179.163 176.519 -0.034 0.000 1.212 421 W CA 1.459 58.882 57.345 0.130 0.000 1.260 421 W CB -0.668 28.913 29.460 0.202 0.000 1.131 421 W HN 0.180 nan 8.180 nan 0.000 0.530 422 T N -0.491 114.168 114.554 0.175 0.000 2.639 422 T HA -0.304 4.044 4.350 -0.005 0.000 0.261 422 T C 1.311 176.021 174.700 0.017 0.000 1.053 422 T CA 1.547 63.656 62.100 0.015 0.000 1.158 422 T CB -1.091 67.780 68.868 0.004 0.000 0.863 422 T HN 0.097 nan 8.240 nan 0.000 0.413 423 Y N 2.900 123.174 120.300 -0.043 0.000 2.040 423 Y HA -0.306 4.241 4.550 -0.006 0.000 0.275 423 Y C 2.359 178.232 175.900 -0.045 0.000 1.171 423 Y CA 1.865 59.936 58.100 -0.049 0.000 1.123 423 Y CB -0.661 37.770 38.460 -0.047 0.000 0.963 423 Y HN 0.130 nan 8.280 nan 0.000 0.493 424 N N 0.081 118.845 118.700 0.106 0.000 2.036 424 N HA -0.232 4.506 4.740 -0.005 0.000 0.195 424 N C 1.932 177.422 175.510 -0.032 0.000 1.037 424 N CA 1.894 54.968 53.050 0.040 0.000 0.855 424 N CB -0.995 37.552 38.487 0.100 0.000 1.033 424 N HN 0.534 nan 8.380 nan 0.000 0.423 425 A N 1.076 123.845 122.820 -0.085 0.000 1.930 425 A HA -0.084 4.234 4.320 -0.005 0.000 0.217 425 A C 2.079 179.507 177.584 -0.260 0.000 1.175 425 A CA 1.069 52.923 52.037 -0.304 0.000 0.627 425 A CB -0.250 18.151 19.000 -0.998 0.000 0.815 425 A HN 0.142 nan 8.150 nan 0.000 0.443 426 E N -0.234 119.824 120.200 -0.236 0.000 2.031 426 E HA -0.160 4.188 4.350 -0.005 0.000 0.193 426 E C 1.972 178.452 176.600 -0.200 0.000 0.994 426 E CA 0.963 57.239 56.400 -0.206 0.000 0.800 426 E CB -0.439 29.146 29.700 -0.191 0.000 0.752 426 E HN 0.418 nan 8.360 nan 0.000 0.447 427 L N 0.899 121.960 121.223 -0.270 0.000 2.046 427 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 427 L C 2.529 179.315 176.870 -0.140 0.000 1.077 427 L CA 1.077 55.766 54.840 -0.252 0.000 0.747 427 L CB -1.229 40.602 42.059 -0.380 0.000 0.896 427 L HN 0.173 nan 8.230 nan 0.000 0.432 428 L N -1.041 120.123 121.223 -0.099 0.000 2.043 428 L HA -0.213 4.124 4.340 -0.005 0.000 0.212 428 L C 2.445 179.294 176.870 -0.035 0.000 1.075 428 L CA 1.677 56.496 54.840 -0.034 0.000 0.752 428 L CB -0.725 41.352 42.059 0.029 0.000 0.891 428 L HN 0.056 nan 8.230 nan 0.000 0.432 429 V N -0.593 119.288 119.914 -0.056 0.000 2.358 429 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 429 V C 2.537 178.603 176.094 -0.046 0.000 1.047 429 V CA 1.927 64.201 62.300 -0.043 0.000 1.035 429 V CB -0.385 31.403 31.823 -0.058 0.000 0.658 429 V HN 0.454 nan 8.190 nan 0.000 0.452 430 L N -1.420 119.763 121.223 -0.067 0.000 2.109 430 L HA -0.159 4.178 4.340 -0.005 0.000 0.207 430 L C 2.469 179.308 176.870 -0.052 0.000 1.086 430 L CA 1.517 56.320 54.840 -0.062 0.000 0.760 430 L CB -0.397 41.612 42.059 -0.083 0.000 0.910 430 L HN 0.317 nan 8.230 nan 0.000 0.437 431 M N -0.917 118.650 119.600 -0.055 0.000 2.132 431 M HA -0.154 4.323 4.480 -0.005 0.000 0.263 431 M C 2.115 178.395 176.300 -0.034 0.000 1.065 431 M CA 1.451 56.725 55.300 -0.043 0.000 1.122 431 M CB -0.213 32.361 32.600 -0.043 0.000 1.365 431 M HN 0.094 nan 8.290 nan 0.000 0.411 432 E N 0.237 120.417 120.200 -0.032 0.000 2.216 432 E HA -0.071 4.277 4.350 -0.005 0.000 0.192 432 E C 1.576 178.159 176.600 -0.029 0.000 0.988 432 E CA 0.714 57.095 56.400 -0.033 0.000 0.834 432 E CB -0.350 29.334 29.700 -0.028 0.000 0.772 432 E HN 0.454 nan 8.360 nan 0.000 0.479 433 N N 1.344 120.031 118.700 -0.022 0.000 2.106 433 N HA -0.183 4.554 4.740 -0.005 0.000 0.188 433 N C 1.766 177.270 175.510 -0.009 0.000 1.029 433 N CA 1.462 54.505 53.050 -0.012 0.000 0.848 433 N CB -0.325 38.156 38.487 -0.011 0.000 1.007 433 N HN 0.466 nan 8.380 nan 0.000 0.423 434 E N 1.193 121.384 120.200 -0.015 0.000 2.160 434 E HA -0.161 4.186 4.350 -0.005 0.000 0.195 434 E C 1.615 178.216 176.600 0.002 0.000 0.991 434 E CA 0.923 57.317 56.400 -0.010 0.000 0.810 434 E CB 0.012 29.702 29.700 -0.018 0.000 0.742 434 E HN 0.170 nan 8.360 nan 0.000 0.466 435 R N 0.514 121.010 120.500 -0.007 0.000 2.081 435 R HA -0.059 4.279 4.340 -0.005 0.000 0.235 435 R C 2.417 178.722 176.300 0.007 0.000 1.131 435 R CA 1.810 57.909 56.100 -0.002 0.000 0.960 435 R CB -1.108 29.170 30.300 -0.037 0.000 0.856 435 R HN 0.305 nan 8.270 nan 0.000 0.436 436 T N 2.773 117.315 114.554 -0.020 0.000 2.643 436 T HA -0.078 4.269 4.350 -0.005 0.000 0.264 436 T C 2.166 176.864 174.700 -0.002 0.000 1.045 436 T CA 1.204 63.282 62.100 -0.037 0.000 1.155 436 T CB -0.394 68.460 68.868 -0.023 0.000 0.863 436 T HN 0.106 nan 8.240 nan 0.000 0.420 437 L N 1.114 122.367 121.223 0.050 0.000 2.010 437 L HA -0.232 4.105 4.340 -0.005 0.000 0.219 437 L C 2.575 179.470 176.870 0.042 0.000 1.077 437 L CA 1.636 56.513 54.840 0.062 0.000 0.773 437 L CB -0.869 41.199 42.059 0.016 0.000 0.892 437 L HN 0.226 nan 8.230 nan 0.000 0.436 438 D N -0.464 119.973 120.400 0.063 0.000 2.117 438 D HA -0.208 4.429 4.640 -0.005 0.000 0.197 438 D C 1.892 178.253 176.300 0.102 0.000 0.987 438 D CA 1.099 55.181 54.000 0.135 0.000 0.829 438 D CB -0.288 40.621 40.800 0.181 0.000 0.961 438 D HN 0.207 nan 8.370 nan 0.000 0.460 439 F N 1.993 121.867 119.950 -0.126 0.000 2.091 439 F HA -0.269 4.255 4.527 -0.005 0.000 0.299 439 F C 2.391 178.015 175.800 -0.292 0.000 1.103 439 F CA 1.683 59.537 58.000 -0.244 0.000 1.228 439 F CB -0.465 38.353 39.000 -0.304 0.000 0.984 439 F HN 0.078 nan 8.300 nan 0.000 0.477 440 H N -0.562 118.334 119.070 -0.289 0.000 2.352 440 H HA -0.168 4.385 4.556 -0.005 0.000 0.299 440 H C 2.041 177.145 175.328 -0.373 0.000 1.097 440 H CA 1.734 57.571 56.048 -0.351 0.000 1.311 440 H CB -0.860 28.749 29.762 -0.255 0.000 1.377 440 H HN 0.315 nan 8.280 nan 0.000 0.504 441 D N 0.195 120.496 120.400 -0.165 0.000 2.092 441 D HA -0.145 4.492 4.640 -0.005 0.000 0.193 441 D C 2.474 178.578 176.300 -0.328 0.000 0.994 441 D CA 1.618 55.503 54.000 -0.192 0.000 0.828 441 D CB -0.201 40.593 40.800 -0.009 0.000 0.963 441 D HN 0.203 nan 8.370 nan 0.000 0.450 442 S N -0.348 115.013 115.700 -0.565 0.000 2.359 442 S HA -0.205 4.263 4.470 -0.005 0.000 0.224 442 S C 1.850 176.063 174.600 -0.644 0.000 1.035 442 S CA 1.579 59.178 58.200 -1.000 0.000 1.018 442 S CB -0.404 61.990 63.200 -1.344 0.000 0.876 442 S HN 0.216 nan 8.310 nan 0.000 0.448 443 N N 1.024 119.311 118.700 -0.688 0.000 2.061 443 N HA -0.091 4.646 4.740 -0.005 0.000 0.193 443 N C 1.765 176.863 175.510 -0.686 0.000 1.030 443 N CA 1.589 54.187 53.050 -0.754 0.000 0.856 443 N CB -0.987 36.858 38.487 -1.070 0.000 1.023 443 N HN 0.331 nan 8.380 nan 0.000 0.424 444 V N 1.069 120.612 119.914 -0.617 0.000 2.358 444 V HA -0.178 3.939 4.120 -0.005 0.000 0.246 444 V C 2.269 178.271 176.094 -0.153 0.000 1.047 444 V CA 1.453 63.533 62.300 -0.366 0.000 1.035 444 V CB -0.403 31.271 31.823 -0.248 0.000 0.658 444 V HN 0.307 nan 8.190 nan 0.000 0.452 445 K N 0.727 121.039 120.400 -0.148 0.000 2.283 445 K HA -0.120 4.197 4.320 -0.005 0.000 0.202 445 K C 1.693 178.339 176.600 0.076 0.000 1.048 445 K CA 1.429 57.747 56.287 0.052 0.000 0.948 445 K CB -0.275 32.270 32.500 0.076 0.000 0.742 445 K HN 0.396 nan 8.250 nan 0.000 0.458 446 N N 0.263 118.916 118.700 -0.079 0.000 2.251 446 N HA -0.076 4.662 4.740 -0.005 0.000 0.181 446 N C 1.381 176.882 175.510 -0.014 0.000 1.019 446 N CA 0.805 53.819 53.050 -0.060 0.000 0.862 446 N CB -0.327 38.070 38.487 -0.150 0.000 0.992 446 N HN 0.125 nan 8.380 nan 0.000 0.429 447 L N 0.824 122.014 121.223 -0.056 0.000 1.971 447 L HA -0.187 4.150 4.340 -0.005 0.000 0.215 447 L C 2.066 178.998 176.870 0.104 0.000 1.072 447 L CA 1.678 56.514 54.840 -0.007 0.000 0.758 447 L CB -1.448 40.561 42.059 -0.082 0.000 0.889 447 L HN 0.189 nan 8.230 nan 0.000 0.433 448 Y N 0.634 120.972 120.300 0.063 0.000 2.132 448 Y HA -0.344 4.203 4.550 -0.004 0.000 0.280 448 Y C 2.354 178.367 175.900 0.189 0.000 1.193 448 Y CA 2.353 60.568 58.100 0.192 0.000 1.157 448 Y CB -0.322 38.294 38.460 0.261 0.000 0.966 448 Y HN 0.393 nan 8.280 nan 0.000 0.511 449 D N -0.320 120.180 120.400 0.166 0.000 2.091 449 D HA -0.165 4.472 4.640 -0.005 0.000 0.199 449 D C 2.151 178.440 176.300 -0.018 0.000 0.980 449 D CA 1.477 55.514 54.000 0.062 0.000 0.831 449 D CB -0.462 40.394 40.800 0.094 0.000 0.987 449 D HN 0.366 nan 8.370 nan 0.000 0.460 450 K N 1.028 121.429 120.400 0.003 0.000 2.052 450 K HA -0.191 4.126 4.320 -0.005 0.000 0.215 450 K C 2.014 178.582 176.600 -0.053 0.000 1.053 450 K CA 1.557 57.838 56.287 -0.009 0.000 0.934 450 K CB -0.277 32.236 32.500 0.023 0.000 0.717 450 K HN -0.078 nan 8.250 nan 0.000 0.450 451 V N 1.306 121.183 119.914 -0.062 0.000 2.287 451 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 451 V C 2.670 178.510 176.094 -0.423 0.000 1.053 451 V CA 2.268 64.459 62.300 -0.182 0.000 1.027 451 V CB -0.652 31.101 31.823 -0.116 0.000 0.646 451 V HN 0.444 nan 8.190 nan 0.000 0.447 452 R N -0.558 119.690 120.500 -0.420 0.000 2.091 452 R HA -0.146 4.192 4.340 -0.005 0.000 0.238 452 R C 2.229 178.364 176.300 -0.276 0.000 1.136 452 R CA 1.749 57.585 56.100 -0.440 0.000 0.959 452 R CB -0.196 29.981 30.300 -0.205 0.000 0.856 452 R HN 0.414 nan 8.270 nan 0.000 0.437 453 M N 0.023 119.521 119.600 -0.171 0.000 2.476 453 M HA -0.115 4.362 4.480 -0.005 0.000 0.262 453 M C 1.854 178.080 176.300 -0.123 0.000 1.079 453 M CA 1.239 56.472 55.300 -0.111 0.000 1.104 453 M CB 0.047 32.609 32.600 -0.064 0.000 1.409 453 M HN 0.279 nan 8.290 nan 0.000 0.467 454 Q N 0.187 119.895 119.800 -0.152 0.000 2.096 454 Q HA -0.012 4.325 4.340 -0.005 0.000 0.197 454 Q C 2.014 177.959 176.000 -0.091 0.000 0.964 454 Q CA 1.002 56.747 55.803 -0.097 0.000 0.838 454 Q CB 0.229 28.931 28.738 -0.060 0.000 0.906 454 Q HN 0.507 nan 8.270 nan 0.000 0.444 455 L N -0.417 120.639 121.223 -0.279 0.000 2.004 455 L HA -0.011 4.326 4.340 -0.005 0.000 0.205 455 L C 1.073 177.931 176.870 -0.020 0.000 1.089 455 L CA 0.755 55.438 54.840 -0.261 0.000 0.756 455 L CB -0.481 41.206 42.059 -0.621 0.000 0.900 455 L HN 0.210 nan 8.230 nan 0.000 0.440 456 R N -0.944 119.504 120.500 -0.087 0.000 4.078 456 R HA -0.250 4.087 4.340 -0.005 0.000 0.231 456 R C 1.250 177.607 176.300 0.095 0.000 0.247 456 R CA 0.949 57.061 56.100 0.021 0.000 0.845 456 R CB -1.754 28.578 30.300 0.054 0.000 1.012 456 R HN 0.178 nan 8.270 nan 0.000 0.553 457 D N 0.820 121.328 120.400 0.179 0.000 2.160 457 D HA -0.141 4.496 4.640 -0.005 0.000 0.189 457 D C 1.363 177.844 176.300 0.301 0.000 1.003 457 D CA 2.140 56.283 54.000 0.239 0.000 0.846 457 D CB -0.627 40.337 40.800 0.273 0.000 0.949 457 D HN 0.331 nan 8.370 nan 0.000 0.446 458 N N -0.159 118.736 118.700 0.325 0.000 2.635 458 N HA -0.050 4.687 4.740 -0.005 0.000 0.191 458 N C 0.107 175.704 175.510 0.145 0.000 1.155 458 N CA 0.250 53.535 53.050 0.392 0.000 0.927 458 N CB 0.167 38.988 38.487 0.558 0.000 0.976 458 N HN 0.225 nan 8.380 nan 0.000 0.448 459 V N -3.200 116.635 119.914 -0.132 0.000 2.925 459 V HA 0.416 4.533 4.120 -0.005 0.000 0.311 459 V C -0.177 175.592 176.094 -0.542 0.000 1.104 459 V CA -1.511 60.489 62.300 -0.500 0.000 0.954 459 V CB 2.394 33.929 31.823 -0.480 0.000 1.022 459 V HN -0.168 nan 8.190 nan 0.000 0.427 460 K N 2.291 122.209 120.400 -0.803 0.000 2.339 460 K HA 0.257 4.574 4.320 -0.005 0.000 0.286 460 K C 0.020 176.536 176.600 -0.141 0.000 1.050 460 K CA -0.127 55.957 56.287 -0.338 0.000 0.956 460 K CB 0.745 33.103 32.500 -0.237 0.000 0.990 460 K HN 0.952 nan 8.250 nan 0.000 0.475 461 E N 5.361 125.539 120.200 -0.036 0.000 2.129 461 E HA 0.025 4.372 4.350 -0.005 0.000 0.283 461 E C 0.616 177.155 176.600 -0.102 0.000 1.080 461 E CA -0.173 56.197 56.400 -0.050 0.000 0.867 461 E CB 0.640 30.359 29.700 0.031 0.000 1.056 461 E HN 0.702 nan 8.360 nan 0.000 0.404 462 L N 3.246 124.376 121.223 -0.156 0.000 2.240 462 L HA 0.024 4.362 4.340 -0.005 0.000 0.211 462 L C 1.556 178.376 176.870 -0.084 0.000 1.106 462 L CA 1.036 55.820 54.840 -0.093 0.000 0.793 462 L CB -0.143 41.873 42.059 -0.073 0.000 0.927 462 L HN 0.961 nan 8.230 nan 0.000 0.446 463 G N 0.435 109.158 108.800 -0.129 0.000 2.194 463 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.236 463 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.236 463 G C 0.509 175.365 174.900 -0.073 0.000 0.987 463 G CA 0.423 45.437 45.100 -0.144 0.000 0.635 463 G HN 0.503 nan 8.290 nan 0.000 0.520 464 N N 0.712 119.398 118.700 -0.024 0.000 2.238 464 N HA 0.427 5.165 4.740 -0.005 0.000 0.222 464 N C 1.402 176.951 175.510 0.065 0.000 1.133 464 N CA 0.620 53.701 53.050 0.051 0.000 0.854 464 N CB 0.133 38.643 38.487 0.038 0.000 1.041 464 N HN 1.659 nan 8.380 nan 0.000 0.510 465 G N -0.527 108.275 108.800 0.005 0.000 2.131 465 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.223 465 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.223 465 G C -0.253 174.686 174.900 0.065 0.000 0.990 465 G CA 0.090 45.227 45.100 0.062 0.000 0.671 465 G HN 0.470 nan 8.290 nan 0.000 0.521 466 c N -0.235 118.302 118.600 -0.105 0.000 2.397 466 c HA 0.859 5.426 4.570 -0.005 0.000 0.343 466 c C -0.087 173.740 174.090 -0.439 0.000 1.188 466 c CA -0.764 55.498 56.329 -0.112 0.000 1.992 466 c CB 0.694 43.213 42.510 0.015 0.000 2.358 466 c HN 0.323 nan 8.230 nan 0.000 0.518 467 F N 1.090 121.014 119.950 -0.043 0.000 2.477 467 F HA 0.428 4.952 4.527 -0.004 0.000 0.335 467 F C 0.137 175.749 175.800 -0.314 0.000 1.130 467 F CA -0.502 57.352 58.000 -0.244 0.000 0.948 467 F CB 1.037 39.778 39.000 -0.432 0.000 1.154 467 F HN 0.496 nan 8.300 nan 0.000 0.439 468 E N 3.163 123.279 120.200 -0.141 0.000 2.194 468 E HA 0.337 4.684 4.350 -0.005 0.000 0.284 468 E C -1.227 175.203 176.600 -0.283 0.000 1.035 468 E CA -0.286 56.036 56.400 -0.129 0.000 0.836 468 E CB 0.451 30.102 29.700 -0.083 0.000 1.070 468 E HN 0.341 nan 8.360 nan 0.000 0.401 469 F N 4.066 123.925 119.950 -0.151 0.000 2.456 469 F HA 0.092 4.616 4.527 -0.004 0.000 0.358 469 F C 0.748 176.464 175.800 -0.139 0.000 1.095 469 F CA 0.255 58.113 58.000 -0.237 0.000 1.216 469 F CB 0.531 39.333 39.000 -0.329 0.000 1.125 469 F HN 0.684 nan 8.300 nan 0.000 0.549 470 Y N 0.572 120.946 120.300 0.123 0.000 2.544 470 Y HA -0.055 4.492 4.550 -0.005 0.000 0.286 470 Y C 0.819 176.823 175.900 0.174 0.000 1.141 470 Y CA -0.299 57.881 58.100 0.133 0.000 1.299 470 Y CB -0.090 38.454 38.460 0.141 0.000 1.030 470 Y HN 0.646 nan 8.280 nan 0.000 0.543 471 H N -2.604 116.664 119.070 0.329 0.000 2.896 471 H HA 0.544 5.097 4.556 -0.005 0.000 0.318 471 H C -0.974 174.430 175.328 0.127 0.000 1.409 471 H CA -1.646 54.519 56.048 0.194 0.000 1.328 471 H CB 0.630 30.486 29.762 0.157 0.000 1.940 471 H HN -0.388 nan 8.280 nan 0.000 0.665 472 K N 0.037 120.560 120.400 0.205 0.000 2.276 472 K HA 0.323 4.640 4.320 -0.005 0.000 0.283 472 K C -1.355 175.238 176.600 -0.011 0.000 1.044 472 K CA -0.351 55.967 56.287 0.052 0.000 0.944 472 K CB 0.695 33.234 32.500 0.065 0.000 1.012 472 K HN 0.682 nan 8.250 nan 0.000 0.472 473 c N 7.125 125.570 118.600 -0.259 0.000 2.521 473 c HA 0.340 4.908 4.570 -0.005 0.000 0.291 473 c C -0.707 173.235 174.090 -0.247 0.000 1.074 473 c CA -0.865 55.224 56.329 -0.401 0.000 1.495 473 c CB -1.182 40.618 42.510 -1.183 0.000 1.862 473 c HN 0.974 nan 8.230 nan 0.000 0.418 474 D N 2.672 122.997 120.400 -0.125 0.000 2.398 474 D HA 0.054 4.692 4.640 -0.005 0.000 0.247 474 D C 0.557 176.802 176.300 -0.091 0.000 1.227 474 D CA -0.158 53.788 54.000 -0.090 0.000 0.980 474 D CB 0.783 41.551 40.800 -0.052 0.000 1.106 474 D HN 0.373 nan 8.370 nan 0.000 0.493 475 D N -0.198 120.160 120.400 -0.070 0.000 2.172 475 D HA -0.179 4.458 4.640 -0.005 0.000 0.196 475 D C 1.699 177.969 176.300 -0.050 0.000 0.999 475 D CA 1.230 55.193 54.000 -0.062 0.000 0.856 475 D CB 0.066 40.837 40.800 -0.048 0.000 0.934 475 D HN 0.397 nan 8.370 nan 0.000 0.453 476 E N -0.134 120.043 120.200 -0.039 0.000 2.072 476 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 476 E C 2.312 178.903 176.600 -0.015 0.000 0.985 476 E CA 0.463 56.847 56.400 -0.026 0.000 0.801 476 E CB -0.700 28.987 29.700 -0.022 0.000 0.750 476 E HN 0.378 nan 8.360 nan 0.000 0.452 477 c N 0.786 119.375 118.600 -0.018 0.000 2.422 477 c HA -0.091 4.477 4.570 -0.005 0.000 0.279 477 c C 2.528 176.631 174.090 0.022 0.000 1.305 477 c CA 0.533 56.877 56.329 0.025 0.000 1.757 477 c CB -0.757 41.762 42.510 0.014 0.000 1.962 477 c HN 0.295 nan 8.230 nan 0.000 0.499 478 M N 1.482 121.047 119.600 -0.059 0.000 2.156 478 M HA -0.044 4.433 4.480 -0.005 0.000 0.264 478 M C 1.803 178.064 176.300 -0.066 0.000 1.067 478 M CA 1.434 56.694 55.300 -0.067 0.000 1.131 478 M CB -1.486 31.060 32.600 -0.091 0.000 1.368 478 M HN 0.490 nan 8.290 nan 0.000 0.416 479 N N 0.592 119.259 118.700 -0.054 0.000 2.289 479 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 479 N C 1.809 177.305 175.510 -0.023 0.000 1.016 479 N CA 1.588 54.605 53.050 -0.055 0.000 0.872 479 N CB -0.517 37.949 38.487 -0.035 0.000 0.973 479 N HN 0.426 nan 8.380 nan 0.000 0.433 480 S N 0.052 115.767 115.700 0.025 0.000 2.419 480 S HA -0.055 4.413 4.470 -0.005 0.000 0.233 480 S C 1.912 176.578 174.600 0.109 0.000 1.016 480 S CA 0.873 59.120 58.200 0.078 0.000 0.974 480 S CB -0.276 63.000 63.200 0.126 0.000 0.786 480 S HN 0.051 nan 8.310 nan 0.000 0.492 481 V N 1.549 121.507 119.914 0.073 0.000 2.535 481 V HA 0.038 4.156 4.120 -0.005 0.000 0.246 481 V C 2.503 178.551 176.094 -0.077 0.000 1.045 481 V CA 1.595 63.907 62.300 0.020 0.000 1.058 481 V CB -0.535 31.280 31.823 -0.014 0.000 0.689 481 V HN 0.468 nan 8.190 nan 0.000 0.461 482 K N 0.292 120.566 120.400 -0.210 0.000 2.155 482 K HA -0.087 4.230 4.320 -0.005 0.000 0.203 482 K C 2.045 178.618 176.600 -0.045 0.000 1.052 482 K CA 1.104 57.220 56.287 -0.286 0.000 0.948 482 K CB -0.275 31.956 32.500 -0.448 0.000 0.728 482 K HN 0.297 nan 8.250 nan 0.000 0.448 483 N N 0.522 119.209 118.700 -0.022 0.000 2.094 483 N HA -0.141 4.597 4.740 -0.005 0.000 0.191 483 N C 1.183 176.717 175.510 0.039 0.000 1.023 483 N CA 1.841 54.901 53.050 0.017 0.000 0.857 483 N CB -0.173 38.326 38.487 0.019 0.000 1.013 483 N HN 0.442 nan 8.380 nan 0.000 0.426 484 G N -2.167 106.662 108.800 0.048 0.000 2.131 484 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.201 484 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.201 484 G C 0.450 175.384 174.900 0.057 0.000 1.000 484 G CA 0.644 45.778 45.100 0.055 0.000 0.680 484 G HN 0.383 nan 8.290 nan 0.000 0.514 485 T N -0.634 113.963 114.554 0.072 0.000 3.040 485 T HA 0.235 4.583 4.350 -0.005 0.000 0.266 485 T C 0.597 175.354 174.700 0.095 0.000 1.005 485 T CA -0.206 61.932 62.100 0.062 0.000 0.906 485 T CB 0.353 69.245 68.868 0.039 0.000 1.082 485 T HN 0.485 nan 8.240 nan 0.000 0.531 486 Y N 4.107 124.418 120.300 0.019 0.000 2.802 486 Y HA 0.254 4.801 4.550 -0.004 0.000 0.333 486 Y C -0.126 175.818 175.900 0.073 0.000 1.244 486 Y CA 0.048 58.183 58.100 0.058 0.000 1.558 486 Y CB 0.098 38.604 38.460 0.077 0.000 1.233 486 Y HN 0.128 nan 8.280 nan 0.000 0.547 487 D N 5.879 126.070 120.400 -0.347 0.000 2.301 487 D HA 0.090 4.728 4.640 -0.005 0.000 0.187 487 D C -1.790 174.396 176.300 -0.190 0.000 1.264 487 D CA -0.483 53.417 54.000 -0.167 0.000 0.849 487 D CB -0.620 40.149 40.800 -0.052 0.000 1.828 487 D HN 0.487 nan 8.370 nan 0.000 0.526 488 Y N 3.322 123.389 120.300 -0.388 0.000 3.501 488 Y HA 0.198 4.745 4.550 -0.005 0.000 0.177 488 Y C -2.843 172.911 175.900 -0.244 0.000 0.533 488 Y CA -0.682 57.156 58.100 -0.435 0.000 1.060 488 Y CB -0.106 38.185 38.460 -0.282 0.000 1.117 488 Y HN 0.262 nan 8.280 nan 0.000 0.560 489 P HA 0.649 nan 4.420 nan 0.000 0.270 489 P C -1.053 176.008 177.300 -0.398 0.000 1.551 489 P CA 0.290 63.196 63.100 -0.322 0.000 1.049 489 P CB 0.897 32.475 31.700 -0.203 0.000 1.397 490 K N -0.337 119.782 120.400 -0.468 0.000 2.550 490 K HA 0.613 4.930 4.320 -0.005 0.000 0.252 490 K C -0.503 175.961 176.600 -0.226 0.000 0.943 490 K CA -0.266 55.810 56.287 -0.352 0.000 0.806 490 K CB 0.618 32.860 32.500 -0.430 0.000 1.289 490 K HN 0.250 nan 8.250 nan 0.000 0.435 491 Y N -0.133 120.098 120.300 -0.115 0.000 2.563 491 Y HA 0.446 4.993 4.550 -0.005 0.000 0.250 491 Y C 0.487 176.377 175.900 -0.018 0.000 1.126 491 Y CA 0.017 58.079 58.100 -0.063 0.000 1.231 491 Y CB -0.190 38.233 38.460 -0.061 0.000 1.288 491 Y HN 0.786 nan 8.280 nan 0.000 0.537 492 E N 3.058 123.268 120.200 0.017 0.000 2.480 492 E HA 0.188 4.535 4.350 -0.005 0.000 0.258 492 E C 0.607 177.213 176.600 0.011 0.000 0.984 492 E CA 0.464 56.889 56.400 0.042 0.000 0.930 492 E CB 0.547 30.318 29.700 0.118 0.000 0.936 492 E HN 0.690 nan 8.360 nan 0.000 0.466 493 E N 0.000 120.157 120.200 -0.071 0.000 2.725 493 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 493 E CA 0.000 56.280 56.400 -0.200 0.000 0.976 493 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 493 E HN 0.000 nan 8.360 nan 0.000 0.440