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 3dcd_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYTIENNXIK VVISDHGAEI QSVKSAHTDE EFXWQANPEI WGRHAPVLFP DATA SEQUENCE IVGRLKNDEY TYKGKTYHLG QHGFARNADF EVENHTKESI TFLLKDNEET DATA SEQUENCE RKVYPFKFEF RVNYNLXNNL LEENFSVVNK SDETXIFGVG GHPGFNLPTD DATA SEQUENCE HGENKEDFYF DXHPSVTRVR IPLKDASLDW NNRSLAPTDS LIALSDDLFK DATA SEQUENCE DDALIYELRG NDNKVSLRTD KNKFHVNVWT RDAPFVGIWS QYPKTDNYVC DATA SEQUENCE IEPWWGIADR DDADGDLEHK YGXNHLKPGK EFQAGFSXTY HSTTDEVKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.079 176.300 -0.368 0.000 2.045 2 D CA 0.000 53.904 54.000 -0.159 0.000 0.868 2 D CB 0.000 40.727 40.800 -0.121 0.000 0.688 3 Y N -0.206 120.091 120.300 -0.005 0.000 2.512 3 Y HA 0.586 5.136 4.550 -0.000 0.000 0.348 3 Y C 0.277 176.162 175.900 -0.026 0.000 0.990 3 Y CA -0.587 57.490 58.100 -0.038 0.000 1.033 3 Y CB 2.558 40.888 38.460 -0.216 0.000 1.259 3 Y HN 0.021 nan 8.280 nan 0.000 0.461 4 T N 4.848 119.521 114.554 0.198 0.000 2.823 4 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 4 T C -0.648 174.196 174.700 0.240 0.000 0.998 4 T CA -0.602 61.586 62.100 0.146 0.000 0.994 4 T CB 0.456 69.378 68.868 0.090 0.000 0.960 4 T HN 0.535 nan 8.240 nan 0.000 0.448 5 I N 0.804 121.457 120.570 0.137 0.000 2.569 5 I HA 0.916 5.085 4.170 -0.000 0.000 0.296 5 I C -0.681 175.466 176.117 0.050 0.000 1.028 5 I CA -0.994 60.377 61.300 0.119 0.000 1.082 5 I CB 2.217 40.285 38.000 0.113 0.000 1.264 5 I HN 0.748 nan 8.210 nan 0.000 0.429 6 E N 4.108 124.326 120.200 0.031 0.000 2.401 6 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 6 E C -2.085 174.512 176.600 -0.004 0.000 1.039 6 E CA -0.997 55.406 56.400 0.006 0.000 0.814 6 E CB 1.919 31.619 29.700 -0.002 0.000 1.275 6 E HN 0.931 nan 8.360 nan 0.000 0.448 7 N N 0.764 119.455 118.700 -0.014 0.000 3.479 7 N HA 0.343 5.083 4.740 -0.000 0.000 0.336 7 N C -0.727 174.758 175.510 -0.041 0.000 1.623 7 N CA -0.953 52.085 53.050 -0.020 0.000 0.759 7 N CB 0.517 38.999 38.487 -0.009 0.000 2.016 7 N HN 0.338 nan 8.380 nan 0.000 0.637 11 K N 3.827 124.212 120.400 -0.026 0.000 2.426 11 K HA 0.817 5.137 4.320 -0.000 0.000 0.254 11 K C -1.993 174.587 176.600 -0.034 0.000 0.936 11 K CA -0.648 55.625 56.287 -0.023 0.000 0.801 11 K CB 2.433 34.921 32.500 -0.021 0.000 1.139 11 K HN 0.609 nan 8.250 nan 0.000 0.424 12 V N 4.129 124.024 119.914 -0.031 0.000 2.540 12 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 12 V C -0.695 175.368 176.094 -0.052 0.000 1.035 12 V CA -0.939 61.327 62.300 -0.057 0.000 0.873 12 V CB 1.811 33.596 31.823 -0.062 0.000 0.992 12 V HN 0.525 nan 8.190 nan 0.000 0.428 13 V N 6.183 126.047 119.914 -0.083 0.000 2.495 13 V HA 0.617 4.736 4.120 -0.000 0.000 0.298 13 V C -0.427 175.587 176.094 -0.134 0.000 1.031 13 V CA -0.379 61.873 62.300 -0.079 0.000 0.871 13 V CB 1.724 33.495 31.823 -0.087 0.000 0.988 13 V HN 0.729 nan 8.190 nan 0.000 0.432 14 I N 2.800 123.323 120.570 -0.078 0.000 2.582 14 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 14 I C -0.105 176.005 176.117 -0.012 0.000 1.066 14 I CA -0.381 60.838 61.300 -0.136 0.000 1.053 14 I CB 2.347 40.241 38.000 -0.177 0.000 1.241 14 I HN 0.567 nan 8.210 nan 0.000 0.421 15 S N 2.141 117.755 115.700 -0.143 0.000 2.541 15 S HA 0.198 4.668 4.470 -0.000 0.000 0.283 15 S C 0.706 175.192 174.600 -0.189 0.000 1.196 15 S CA -0.642 57.528 58.200 -0.049 0.000 1.062 15 S CB 0.882 64.058 63.200 -0.040 0.000 1.009 15 S HN 0.734 nan 8.310 nan 0.000 0.502 16 D N 1.756 122.222 120.400 0.110 0.000 2.348 16 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 16 D C 0.579 176.931 176.300 0.086 0.000 0.970 16 D CA 0.710 54.764 54.000 0.090 0.000 0.889 16 D CB -0.515 40.555 40.800 0.451 0.000 0.912 16 D HN 0.680 nan 8.370 nan 0.000 0.524 17 H N 0.567 119.648 119.070 0.018 0.000 3.015 17 H HA 0.332 4.888 4.556 -0.000 0.000 0.268 17 H C 1.258 176.593 175.328 0.011 0.000 1.113 17 H CA 0.894 56.984 56.048 0.070 0.000 1.479 17 H CB -0.012 29.782 29.762 0.054 0.000 1.493 17 H HN 0.311 nan 8.280 nan 0.000 0.486 18 G N 3.819 112.512 108.800 -0.178 0.000 2.166 18 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 18 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 18 G C 0.807 175.422 174.900 -0.476 0.000 0.986 18 G CA 0.467 45.495 45.100 -0.119 0.000 0.683 18 G HN 1.479 nan 8.290 nan 0.000 0.527 19 A N -1.085 121.199 122.820 -0.894 0.000 2.640 19 A HA -0.118 4.202 4.320 -0.000 0.000 0.300 19 A C 0.442 177.678 177.584 -0.581 0.000 1.499 19 A CA 2.457 53.729 52.037 -1.275 0.000 0.759 19 A CB -1.439 16.601 19.000 -1.600 0.000 1.048 19 A HN 1.736 nan 8.150 nan 0.000 0.450 20 E N -0.120 119.837 120.200 -0.405 0.000 2.151 20 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 20 E C 0.016 176.467 176.600 -0.248 0.000 0.936 20 E CA -0.918 55.373 56.400 -0.181 0.000 0.777 20 E CB 0.602 30.260 29.700 -0.070 0.000 1.108 20 E HN 0.514 nan 8.360 nan 0.000 0.401 21 I N 4.659 125.094 120.570 -0.225 0.000 2.668 21 I HA -0.140 4.030 4.170 -0.000 0.000 0.285 21 I C 1.354 177.299 176.117 -0.286 0.000 1.168 21 I CA 0.223 61.362 61.300 -0.269 0.000 1.424 21 I CB 0.718 38.626 38.000 -0.154 0.000 1.377 21 I HN 0.584 nan 8.210 nan 0.000 0.560 22 Q N 3.435 123.009 119.800 -0.377 0.000 2.349 22 Q HA 0.172 4.512 4.340 -0.000 0.000 0.209 22 Q C 0.412 176.161 176.000 -0.417 0.000 0.920 22 Q CA 0.452 55.852 55.803 -0.672 0.000 0.901 22 Q CB 0.692 29.144 28.738 -0.477 0.000 1.021 22 Q HN 0.683 nan 8.270 nan 0.000 0.519 23 S N -0.433 115.148 115.700 -0.199 0.000 2.548 23 S HA 0.520 4.990 4.470 -0.000 0.000 0.278 23 S C -1.719 172.849 174.600 -0.052 0.000 1.150 23 S CA -0.581 57.569 58.200 -0.084 0.000 0.907 23 S CB 1.533 64.681 63.200 -0.085 0.000 1.108 23 S HN -0.116 nan 8.310 nan 0.000 0.459 24 V N 4.890 124.805 119.914 0.002 0.000 2.525 24 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 24 V C -0.597 175.552 176.094 0.093 0.000 1.034 24 V CA -0.631 61.637 62.300 -0.054 0.000 0.863 24 V CB 1.801 33.446 31.823 -0.296 0.000 0.999 24 V HN 0.840 nan 8.190 nan 0.000 0.423 25 K N 1.978 122.420 120.400 0.070 0.000 2.371 25 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 25 K C -0.224 176.475 176.600 0.166 0.000 0.934 25 K CA -0.546 55.819 56.287 0.130 0.000 0.798 25 K CB 2.231 34.754 32.500 0.039 0.000 1.204 25 K HN 0.649 nan 8.250 nan 0.000 0.427 26 S N 1.562 117.438 115.700 0.292 0.000 2.525 26 S HA 0.064 4.534 4.470 -0.000 0.000 0.285 26 S C 1.170 175.808 174.600 0.062 0.000 1.283 26 S CA -0.017 58.317 58.200 0.224 0.000 1.072 26 S CB 0.718 64.101 63.200 0.305 0.000 0.867 26 S HN 0.704 nan 8.310 nan 0.000 0.492 27 A N 4.301 127.089 122.820 -0.053 0.000 2.067 27 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 27 A C 1.554 179.010 177.584 -0.212 0.000 1.158 27 A CA 1.602 53.536 52.037 -0.172 0.000 0.661 27 A CB -0.741 18.087 19.000 -0.287 0.000 0.801 27 A HN 1.027 nan 8.150 nan 0.000 0.452 28 H N -1.413 117.683 119.070 0.042 0.000 2.418 28 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 28 H C 2.404 177.754 175.328 0.038 0.000 1.041 28 H CA 1.617 57.686 56.048 0.034 0.000 1.364 28 H CB 0.263 30.041 29.762 0.027 0.000 1.439 28 H HN 0.612 nan 8.280 nan 0.000 0.540 29 T N -3.579 111.075 114.554 0.166 0.000 2.990 29 T HA 0.062 4.411 4.350 -0.000 0.000 0.250 29 T C 0.559 175.300 174.700 0.069 0.000 1.041 29 T CA 0.312 62.481 62.100 0.114 0.000 1.010 29 T CB 0.452 69.391 68.868 0.119 0.000 1.003 29 T HN 0.206 nan 8.240 nan 0.000 0.499 30 D N 1.123 121.557 120.400 0.056 0.000 3.046 30 D HA -0.124 4.516 4.640 -0.000 0.000 0.210 30 D C -0.340 175.954 176.300 -0.011 0.000 1.124 30 D CA 0.813 54.826 54.000 0.023 0.000 0.986 30 D CB -1.198 39.612 40.800 0.017 0.000 1.118 30 D HN 0.693 nan 8.370 nan 0.000 0.416 31 E N 0.805 120.982 120.200 -0.038 0.000 2.384 31 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 31 E C 0.386 176.808 176.600 -0.297 0.000 1.012 31 E CA 0.229 56.522 56.400 -0.179 0.000 0.901 31 E CB 0.676 30.223 29.700 -0.255 0.000 0.967 31 E HN 0.090 nan 8.360 nan 0.000 0.435 32 E N 3.172 123.227 120.200 -0.242 0.000 2.146 32 E HA 0.183 4.533 4.350 -0.000 0.000 0.282 32 E C -1.410 175.104 176.600 -0.144 0.000 0.989 32 E CA -0.276 56.046 56.400 -0.129 0.000 0.799 32 E CB 0.273 29.951 29.700 -0.038 0.000 1.088 32 E HN 0.219 nan 8.360 nan 0.000 0.397 36 Q N 3.697 123.028 119.800 -0.781 0.000 2.212 36 Q HA 0.250 4.589 4.340 -0.000 0.000 0.213 36 Q C 1.138 176.471 176.000 -1.111 0.000 0.874 36 Q CA 0.819 56.225 55.803 -0.661 0.000 0.965 36 Q CB 0.506 29.014 28.738 -0.384 0.000 1.074 36 Q HN 0.696 nan 8.270 nan 0.000 0.473 37 A N 1.364 123.131 122.820 -1.756 0.000 2.930 37 A HA -0.209 4.111 4.320 -0.000 0.000 0.273 37 A C 0.192 177.353 177.584 -0.705 0.000 1.435 37 A CA 0.539 51.874 52.037 -1.170 0.000 0.780 37 A CB -2.388 15.873 19.000 -1.231 0.000 1.034 37 A HN 0.427 nan 8.150 nan 0.000 0.562 38 N N 0.539 118.771 118.700 -0.780 0.000 2.386 38 N HA 0.120 4.860 4.740 -0.000 0.000 0.273 38 N C -0.581 174.911 175.510 -0.030 0.000 1.331 38 N CA -0.853 52.013 53.050 -0.307 0.000 0.891 38 N CB 0.677 39.035 38.487 -0.215 0.000 1.139 38 N HN 0.387 nan 8.380 nan 0.000 0.487 39 P HA -0.075 nan 4.420 nan 0.000 0.230 39 P C 0.410 177.760 177.300 0.084 0.000 1.158 39 P CA 0.819 63.924 63.100 0.009 0.000 0.769 39 P CB 0.469 32.152 31.700 -0.027 0.000 0.807 40 E N -0.643 119.611 120.200 0.091 0.000 2.274 40 E HA -0.034 4.315 4.350 -0.000 0.000 0.194 40 E C 1.644 178.350 176.600 0.176 0.000 0.996 40 E CA 0.798 57.266 56.400 0.112 0.000 0.840 40 E CB 0.080 29.833 29.700 0.087 0.000 0.772 40 E HN 0.346 nan 8.360 nan 0.000 0.491 41 I N -2.272 118.461 120.570 0.272 0.000 3.518 41 I HA 0.089 4.259 4.170 -0.000 0.000 0.260 41 I C 0.023 176.431 176.117 0.484 0.000 1.148 41 I CA 0.419 61.933 61.300 0.357 0.000 1.440 41 I CB 0.153 38.438 38.000 0.474 0.000 1.485 41 I HN 0.035 nan 8.210 nan 0.000 0.456 42 W N 1.468 122.968 121.300 0.333 0.000 3.261 42 W HA 0.560 5.220 4.660 -0.000 0.000 0.321 42 W C -0.038 176.669 176.519 0.313 0.000 1.076 42 W CA -1.274 56.264 57.345 0.320 0.000 1.261 42 W CB 0.627 30.276 29.460 0.315 0.000 1.166 42 W HN 0.101 nan 8.180 nan 0.000 0.395 43 G N 4.765 113.495 108.800 -0.118 0.000 3.474 43 G HA2 0.311 4.270 3.960 -0.000 0.000 0.269 43 G HA3 0.311 4.270 3.960 -0.000 0.000 0.269 43 G C 0.066 174.659 174.900 -0.512 0.000 1.339 43 G CA -0.282 44.658 45.100 -0.267 0.000 1.258 43 G HN 0.247 nan 8.290 nan 0.000 0.560 44 R N -1.744 118.149 120.500 -1.013 0.000 2.867 44 R HA 0.501 4.841 4.340 -0.000 0.000 0.268 44 R C -0.103 175.582 176.300 -1.026 0.000 1.014 44 R CA -0.818 54.715 56.100 -0.945 0.000 0.946 44 R CB 1.312 31.105 30.300 -0.844 0.000 1.208 44 R HN 0.263 nan 8.270 nan 0.000 0.477 45 H N 0.073 118.882 119.070 -0.436 0.000 2.379 45 H HA 0.350 4.906 4.556 -0.000 0.000 0.308 45 H C 0.083 175.438 175.328 0.045 0.000 1.047 45 H CA 0.989 56.941 56.048 -0.162 0.000 1.371 45 H CB 0.662 30.367 29.762 -0.095 0.000 1.449 45 H HN 0.597 nan 8.280 nan 0.000 0.564 46 A N 0.494 123.439 122.820 0.208 0.000 3.306 46 A HA 0.231 4.551 4.320 -0.000 0.000 0.236 46 A C -2.820 174.921 177.584 0.260 0.000 1.182 46 A CA -0.942 51.279 52.037 0.308 0.000 1.024 46 A CB -0.054 19.103 19.000 0.261 0.000 1.384 46 A HN 0.008 nan 8.150 nan 0.000 0.751 47 P HA 0.292 nan 4.420 nan 0.000 0.270 47 P C 0.003 177.445 177.300 0.236 0.000 1.223 47 P CA 0.195 63.378 63.100 0.139 0.000 0.785 47 P CB 1.164 32.879 31.700 0.024 0.000 0.923 48 V N 3.157 123.201 119.914 0.216 0.000 2.439 48 V HA 0.226 4.345 4.120 -0.000 0.000 0.282 48 V C 0.499 176.712 176.094 0.198 0.000 1.039 48 V CA -0.489 61.986 62.300 0.290 0.000 0.913 48 V CB 0.774 32.776 31.823 0.299 0.000 0.983 48 V HN 0.287 nan 8.190 nan 0.000 0.460 49 L N 6.193 127.502 121.223 0.144 0.000 2.280 49 L HA 0.711 5.051 4.340 -0.000 0.000 0.287 49 L C -0.755 176.091 176.870 -0.040 0.000 1.023 49 L CA -0.182 54.671 54.840 0.022 0.000 0.819 49 L CB 0.769 42.797 42.059 -0.052 0.000 1.212 49 L HN 0.628 nan 8.230 nan 0.000 0.420 50 F N 5.954 125.681 119.950 -0.371 0.000 2.680 50 F HA 0.352 4.879 4.527 -0.000 0.000 0.315 50 F C -2.512 172.695 175.800 -0.988 0.000 1.099 50 F CA -0.846 56.735 58.000 -0.698 0.000 1.033 50 F CB 2.112 40.532 39.000 -0.965 0.000 1.285 50 F HN 0.195 nan 8.300 nan 0.000 0.457 51 P HA 0.209 nan 4.420 nan 0.000 0.258 51 P C -0.544 176.095 177.300 -1.102 0.000 1.416 51 P CA 0.500 62.285 63.100 -2.192 0.000 0.927 51 P CB 0.080 30.062 31.700 -2.864 0.000 1.444 52 I N -4.342 115.773 120.570 -0.757 0.000 2.969 52 I HA 0.613 4.783 4.170 -0.000 0.000 0.307 52 I C -1.154 174.753 176.117 -0.350 0.000 1.149 52 I CA -1.621 59.384 61.300 -0.490 0.000 1.008 52 I CB 2.618 40.371 38.000 -0.412 0.000 1.232 52 I HN -0.456 nan 8.210 nan 0.000 0.435 53 V N 3.726 123.436 119.914 -0.340 0.000 2.435 53 V HA 0.824 4.944 4.120 -0.000 0.000 0.290 53 V C 0.800 176.648 176.094 -0.409 0.000 1.030 53 V CA 0.661 62.743 62.300 -0.364 0.000 0.881 53 V CB 0.472 31.923 31.823 -0.621 0.000 0.983 53 V HN 1.308 nan 8.190 nan 0.000 0.445 54 G N 4.682 113.315 108.800 -0.278 0.000 2.693 54 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 54 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 54 G C -0.378 174.265 174.900 -0.428 0.000 1.354 54 G CA 0.032 44.836 45.100 -0.493 0.000 0.873 54 G HN 0.877 nan 8.290 nan 0.000 0.562 55 R N -0.888 119.412 120.500 -0.333 0.000 2.540 55 R HA 0.664 5.004 4.340 -0.000 0.000 0.287 55 R C 0.367 176.579 176.300 -0.146 0.000 0.980 55 R CA -0.831 55.135 56.100 -0.224 0.000 0.966 55 R CB 0.503 30.695 30.300 -0.180 0.000 1.106 55 R HN 0.506 nan 8.270 nan 0.000 0.480 56 L N 3.433 124.602 121.223 -0.089 0.000 2.350 56 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 56 L C 0.179 177.043 176.870 -0.010 0.000 1.099 56 L CA -0.608 54.213 54.840 -0.033 0.000 0.808 56 L CB 1.096 43.175 42.059 0.032 0.000 1.149 56 L HN 0.506 nan 8.230 nan 0.000 0.442 57 K N 3.042 123.443 120.400 0.001 0.000 2.472 57 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 57 K C 0.327 176.945 176.600 0.030 0.000 1.028 57 K CA 0.302 56.596 56.287 0.012 0.000 1.045 57 K CB -0.040 32.469 32.500 0.015 0.000 0.902 57 K HN 0.550 nan 8.250 nan 0.000 0.478 58 N N 3.047 121.765 118.700 0.030 0.000 2.753 58 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 58 N C -1.104 174.450 175.510 0.073 0.000 1.097 58 N CA 1.304 54.382 53.050 0.047 0.000 0.786 58 N CB -1.102 37.416 38.487 0.051 0.000 1.137 58 N HN 0.842 nan 8.380 nan 0.000 0.566 59 D N -0.318 120.118 120.400 0.060 0.000 2.701 59 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 59 D C 0.387 176.762 176.300 0.126 0.000 1.155 59 D CA 1.872 55.921 54.000 0.082 0.000 0.649 59 D CB -1.073 39.776 40.800 0.081 0.000 1.050 59 D HN 0.873 nan 8.370 nan 0.000 0.425 60 E N -0.876 119.384 120.200 0.100 0.000 2.430 60 E HA 0.633 4.983 4.350 -0.000 0.000 0.279 60 E C -0.792 175.877 176.600 0.114 0.000 1.003 60 E CA -1.123 55.291 56.400 0.023 0.000 0.801 60 E CB 1.853 31.505 29.700 -0.081 0.000 1.313 60 E HN 0.117 nan 8.360 nan 0.000 0.459 61 Y N -1.780 118.508 120.300 -0.019 0.000 2.670 61 Y HA 0.714 5.264 4.550 -0.000 0.000 0.334 61 Y C -1.102 174.841 175.900 0.071 0.000 1.185 61 Y CA -0.779 57.337 58.100 0.026 0.000 1.053 61 Y CB 1.541 40.025 38.460 0.040 0.000 1.298 61 Y HN 0.689 nan 8.280 nan 0.000 0.459 62 T N -0.628 114.075 114.554 0.247 0.000 2.885 62 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 62 T C -1.863 173.094 174.700 0.429 0.000 1.019 62 T CA -0.622 61.593 62.100 0.192 0.000 1.010 62 T CB 1.933 70.840 68.868 0.064 0.000 1.022 62 T HN 0.895 nan 8.240 nan 0.000 0.466 63 Y N 1.727 122.186 120.300 0.264 0.000 2.396 63 Y HA 0.411 4.960 4.550 -0.000 0.000 0.332 63 Y C -0.130 175.849 175.900 0.131 0.000 1.034 63 Y CA -1.117 57.110 58.100 0.212 0.000 1.057 63 Y CB 1.245 39.847 38.460 0.236 0.000 1.220 63 Y HN 0.798 nan 8.280 nan 0.000 0.440 64 K N 4.311 124.421 120.400 -0.484 0.000 3.016 64 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 64 K C 0.895 177.401 176.600 -0.155 0.000 1.043 64 K CA 1.265 57.323 56.287 -0.381 0.000 0.761 64 K CB -1.823 30.392 32.500 -0.475 0.000 1.230 64 K HN 1.652 nan 8.250 nan 0.000 0.485 65 G N -0.469 108.277 108.800 -0.089 0.000 2.176 65 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.253 65 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.253 65 G C 0.035 174.896 174.900 -0.065 0.000 0.979 65 G CA 0.784 45.846 45.100 -0.062 0.000 0.641 65 G HN 0.449 nan 8.290 nan 0.000 0.530 66 K N 0.979 121.347 120.400 -0.054 0.000 2.138 66 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 66 K C -0.288 176.154 176.600 -0.264 0.000 0.965 66 K CA -0.289 55.897 56.287 -0.168 0.000 0.868 66 K CB 0.872 33.254 32.500 -0.197 0.000 1.083 66 K HN 0.033 nan 8.250 nan 0.000 0.443 67 T N 3.473 117.786 114.554 -0.401 0.000 2.806 67 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 67 T C -1.026 173.178 174.700 -0.826 0.000 0.966 67 T CA -0.157 61.663 62.100 -0.466 0.000 1.060 67 T CB 0.180 68.855 68.868 -0.322 0.000 0.927 67 T HN 0.345 nan 8.240 nan 0.000 0.485 68 Y N 0.995 120.848 120.300 -0.745 0.000 2.562 68 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 68 Y C 0.653 176.011 175.900 -0.902 0.000 1.025 68 Y CA -1.137 56.501 58.100 -0.770 0.000 1.082 68 Y CB 1.583 39.468 38.460 -0.959 0.000 1.264 68 Y HN 0.585 nan 8.280 nan 0.000 0.478 69 H N 2.774 121.841 119.070 -0.005 0.000 2.589 69 H HA 0.535 5.091 4.556 -0.000 0.000 0.335 69 H C -1.613 173.794 175.328 0.131 0.000 1.019 69 H CA -0.673 55.399 56.048 0.040 0.000 1.213 69 H CB 2.231 32.004 29.762 0.019 0.000 1.472 69 H HN 0.425 nan 8.280 nan 0.000 0.508 70 L N 2.114 123.479 121.223 0.237 0.000 2.505 70 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 70 L C 0.052 176.998 176.870 0.127 0.000 0.954 70 L CA -0.303 54.669 54.840 0.220 0.000 0.852 70 L CB 2.016 44.251 42.059 0.292 0.000 1.282 70 L HN 0.753 nan 8.230 nan 0.000 0.403 71 G N 2.246 111.102 108.800 0.093 0.000 2.580 71 G HA2 0.291 4.251 3.960 -0.000 0.000 0.278 71 G HA3 0.291 4.251 3.960 -0.000 0.000 0.278 71 G C -0.696 174.180 174.900 -0.040 0.000 1.212 71 G CA -0.477 44.644 45.100 0.035 0.000 0.939 71 G HN 0.806 nan 8.290 nan 0.000 0.513 72 Q N -0.731 119.007 119.800 -0.102 0.000 2.304 72 Q HA -0.042 4.298 4.340 -0.000 0.000 0.315 72 Q C 0.319 176.183 176.000 -0.226 0.000 1.075 72 Q CA 0.826 56.469 55.803 -0.267 0.000 0.988 72 Q CB -0.182 28.342 28.738 -0.357 0.000 1.146 72 Q HN 0.869 nan 8.270 nan 0.000 0.383 73 H N 1.111 120.086 119.070 -0.159 0.000 3.211 73 H HA -0.283 4.273 4.556 -0.000 0.000 0.240 73 H C 0.779 175.982 175.328 -0.208 0.000 1.148 73 H CA 0.423 56.366 56.048 -0.175 0.000 1.160 73 H CB -1.674 28.036 29.762 -0.087 0.000 1.232 73 H HN 1.178 nan 8.280 nan 0.000 0.321 74 G N 0.043 108.754 108.800 -0.147 0.000 2.562 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.250 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.250 74 G C 0.333 175.158 174.900 -0.125 0.000 1.269 74 G CA 0.510 45.429 45.100 -0.301 0.000 0.919 74 G HN 0.614 nan 8.290 nan 0.000 0.574 75 F N -1.250 118.680 119.950 -0.033 0.000 2.704 75 F HA 0.717 5.243 4.527 -0.000 0.000 0.304 75 F C 2.332 178.204 175.800 0.120 0.000 1.094 75 F CA 0.866 58.896 58.000 0.050 0.000 1.275 75 F CB -0.792 38.239 39.000 0.052 0.000 1.073 75 F HN 0.841 nan 8.300 nan 0.000 0.586 76 A N 2.757 125.704 122.820 0.211 0.000 1.917 76 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 76 A C 2.461 180.272 177.584 0.379 0.000 1.182 76 A CA 2.187 54.498 52.037 0.456 0.000 0.633 76 A CB -0.890 18.425 19.000 0.524 0.000 0.819 76 A HN 0.586 nan 8.150 nan 0.000 0.448 77 R N -1.113 119.519 120.500 0.220 0.000 2.280 77 R HA 0.016 4.356 4.340 -0.000 0.000 0.207 77 R C 0.382 176.685 176.300 0.005 0.000 1.043 77 R CA 1.426 57.596 56.100 0.116 0.000 1.006 77 R CB -0.348 30.017 30.300 0.107 0.000 0.885 77 R HN 0.371 nan 8.270 nan 0.000 0.467 78 N N 0.497 119.239 118.700 0.069 0.000 2.205 78 N HA 0.174 4.913 4.740 -0.000 0.000 0.201 78 N C -0.467 175.043 175.510 -0.001 0.000 1.128 78 N CA 0.350 53.431 53.050 0.052 0.000 0.867 78 N CB 1.401 39.993 38.487 0.176 0.000 0.996 78 N HN 0.291 nan 8.380 nan 0.000 0.503 79 A N 0.287 123.116 122.820 0.015 0.000 2.312 79 A HA 0.457 4.777 4.320 -0.000 0.000 0.328 79 A C -0.577 177.056 177.584 0.081 0.000 1.158 79 A CA -0.562 51.520 52.037 0.075 0.000 0.821 79 A CB 0.977 20.050 19.000 0.121 0.000 1.170 79 A HN -0.046 nan 8.150 nan 0.000 0.490 80 D N 1.251 121.728 120.400 0.128 0.000 2.274 80 D HA 0.469 5.108 4.640 -0.000 0.000 0.239 80 D C -0.940 175.485 176.300 0.208 0.000 1.104 80 D CA 0.464 54.603 54.000 0.232 0.000 0.840 80 D CB 0.914 41.847 40.800 0.222 0.000 1.100 80 D HN 0.268 nan 8.370 nan 0.000 0.477 81 F N 1.257 121.263 119.950 0.094 0.000 2.377 81 F HA 0.162 4.689 4.527 -0.000 0.000 0.328 81 F C 1.384 177.283 175.800 0.165 0.000 1.094 81 F CA -0.627 57.452 58.000 0.131 0.000 1.093 81 F CB 0.855 39.943 39.000 0.148 0.000 1.214 81 F HN 0.024 nan 8.300 nan 0.000 0.518 82 E N 0.919 121.289 120.200 0.283 0.000 2.343 82 E HA 0.250 4.599 4.350 -0.000 0.000 0.269 82 E C -0.743 175.931 176.600 0.125 0.000 1.047 82 E CA -0.435 56.067 56.400 0.170 0.000 0.874 82 E CB 1.545 31.292 29.700 0.078 0.000 1.033 82 E HN 0.189 nan 8.360 nan 0.000 0.409 83 V N 3.073 122.962 119.914 -0.040 0.000 2.353 83 V HA 0.015 4.135 4.120 -0.000 0.000 0.264 83 V C 1.558 177.529 176.094 -0.205 0.000 1.049 83 V CA 0.089 62.197 62.300 -0.319 0.000 0.896 83 V CB 0.773 32.229 31.823 -0.611 0.000 1.025 83 V HN 0.715 nan 8.190 nan 0.000 0.475 84 E N 4.435 124.519 120.200 -0.194 0.000 2.122 84 E HA -0.031 4.318 4.350 -0.000 0.000 0.190 84 E C 0.716 177.246 176.600 -0.118 0.000 0.977 84 E CA 0.553 56.884 56.400 -0.116 0.000 0.820 84 E CB 0.372 30.022 29.700 -0.084 0.000 0.770 84 E HN 0.770 nan 8.360 nan 0.000 0.462 85 N N -0.693 117.907 118.700 -0.166 0.000 2.371 85 N HA 0.110 4.849 4.740 -0.000 0.000 0.280 85 N C -2.005 173.443 175.510 -0.102 0.000 1.084 85 N CA -0.592 52.392 53.050 -0.111 0.000 0.892 85 N CB 1.447 39.877 38.487 -0.094 0.000 1.653 85 N HN 0.113 nan 8.380 nan 0.000 0.480 86 H N 1.688 120.653 119.070 -0.175 0.000 3.224 86 H HA 0.370 4.926 4.556 -0.000 0.000 0.331 86 H C -1.310 173.964 175.328 -0.090 0.000 1.002 86 H CA -0.534 55.414 56.048 -0.167 0.000 1.473 86 H CB 0.910 30.554 29.762 -0.196 0.000 1.830 86 H HN 0.727 nan 8.280 nan 0.000 0.485 87 T N 0.624 115.133 114.554 -0.075 0.000 2.807 87 T HA 0.210 4.560 4.350 -0.000 0.000 0.277 87 T C 1.205 175.816 174.700 -0.149 0.000 1.006 87 T CA -1.013 60.995 62.100 -0.154 0.000 1.006 87 T CB 2.262 71.084 68.868 -0.077 0.000 1.274 87 T HN 0.560 nan 8.240 nan 0.000 0.569 88 K N 0.173 120.504 120.400 -0.115 0.000 2.063 88 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 88 K C 1.310 177.904 176.600 -0.009 0.000 1.048 88 K CA 1.752 57.995 56.287 -0.074 0.000 0.928 88 K CB -0.060 32.406 32.500 -0.056 0.000 0.713 88 K HN 0.712 nan 8.250 nan 0.000 0.442 89 E N -0.451 119.748 120.200 -0.003 0.000 2.603 89 E HA 0.104 4.453 4.350 -0.000 0.000 0.211 89 E C -0.897 175.720 176.600 0.029 0.000 0.995 89 E CA -0.364 56.045 56.400 0.016 0.000 0.990 89 E CB 1.326 31.025 29.700 -0.002 0.000 1.036 89 E HN -0.023 nan 8.360 nan 0.000 0.475 90 S N 0.727 116.455 115.700 0.047 0.000 2.537 90 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 90 S C -1.746 172.892 174.600 0.063 0.000 1.142 90 S CA -0.642 57.581 58.200 0.038 0.000 0.870 90 S CB 1.310 64.504 63.200 -0.009 0.000 1.112 90 S HN 0.234 nan 8.310 nan 0.000 0.466 91 I N 2.507 123.073 120.570 -0.008 0.000 2.775 91 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 91 I C -1.447 174.507 176.117 -0.271 0.000 1.287 91 I CA -0.068 61.117 61.300 -0.192 0.000 1.029 91 I CB 2.329 40.094 38.000 -0.392 0.000 1.282 91 I HN 0.618 nan 8.210 nan 0.000 0.426 92 T N 6.857 121.164 114.554 -0.412 0.000 2.840 92 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 92 T C -0.909 173.513 174.700 -0.465 0.000 0.991 92 T CA -0.172 61.738 62.100 -0.317 0.000 0.964 92 T CB 0.636 69.393 68.868 -0.186 0.000 0.954 92 T HN 0.219 nan 8.240 nan 0.000 0.438 93 F N 2.711 122.587 119.950 -0.124 0.000 2.399 93 F HA 0.693 5.220 4.527 -0.000 0.000 0.334 93 F C -0.043 175.815 175.800 0.097 0.000 1.097 93 F CA -1.180 56.796 58.000 -0.040 0.000 1.076 93 F CB 1.164 40.061 39.000 -0.173 0.000 1.162 93 F HN 0.274 nan 8.300 nan 0.000 0.495 94 L N 4.791 126.229 121.223 0.357 0.000 2.385 94 L HA 0.730 5.069 4.340 -0.000 0.000 0.273 94 L C -1.837 175.108 176.870 0.125 0.000 0.990 94 L CA -0.825 54.141 54.840 0.210 0.000 0.821 94 L CB 1.636 43.739 42.059 0.074 0.000 1.279 94 L HN 0.573 nan 8.230 nan 0.000 0.412 95 L N 4.617 125.808 121.223 -0.054 0.000 2.381 95 L HA 0.629 4.969 4.340 -0.000 0.000 0.274 95 L C -0.986 175.886 176.870 0.003 0.000 0.988 95 L CA -0.156 54.531 54.840 -0.255 0.000 0.824 95 L CB 1.559 43.127 42.059 -0.818 0.000 1.263 95 L HN 0.664 nan 8.230 nan 0.000 0.410 96 K N 2.857 123.179 120.400 -0.129 0.000 2.185 96 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 96 K C -0.938 175.328 176.600 -0.558 0.000 0.983 96 K CA -0.858 55.227 56.287 -0.336 0.000 0.873 96 K CB 1.157 33.522 32.500 -0.226 0.000 1.118 96 K HN 0.775 nan 8.250 nan 0.000 0.441 97 D N 1.317 121.087 120.400 -1.051 0.000 2.449 97 D HA -0.043 4.597 4.640 -0.000 0.000 0.236 97 D C -0.580 175.540 176.300 -0.300 0.000 1.149 97 D CA 0.158 53.750 54.000 -0.680 0.000 0.878 97 D CB 0.446 40.910 40.800 -0.559 0.000 1.198 97 D HN 0.591 nan 8.370 nan 0.000 0.446 98 N N -0.534 118.053 118.700 -0.189 0.000 3.102 98 N HA 0.098 4.838 4.740 -0.000 0.000 0.299 98 N C 0.483 175.940 175.510 -0.088 0.000 1.482 98 N CA -0.930 52.045 53.050 -0.125 0.000 0.785 98 N CB 0.967 39.389 38.487 -0.109 0.000 1.680 98 N HN 0.484 nan 8.380 nan 0.000 0.594 99 E N -0.710 119.452 120.200 -0.062 0.000 2.097 99 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 99 E C 0.731 177.309 176.600 -0.035 0.000 1.000 99 E CA 1.474 57.851 56.400 -0.039 0.000 0.804 99 E CB 0.088 29.772 29.700 -0.027 0.000 0.740 99 E HN 0.508 nan 8.360 nan 0.000 0.454 100 E N -0.410 119.757 120.200 -0.055 0.000 2.046 100 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 100 E C 2.367 178.908 176.600 -0.099 0.000 0.982 100 E CA 1.752 58.117 56.400 -0.058 0.000 0.800 100 E CB -0.656 29.006 29.700 -0.063 0.000 0.756 100 E HN 0.489 nan 8.360 nan 0.000 0.449 101 T N -0.667 113.765 114.554 -0.203 0.000 2.788 101 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 101 T C 1.922 176.620 174.700 -0.004 0.000 1.044 101 T CA 0.864 62.763 62.100 -0.336 0.000 1.139 101 T CB -0.182 68.363 68.868 -0.537 0.000 0.867 101 T HN 0.041 nan 8.240 nan 0.000 0.454 102 R N 1.059 121.572 120.500 0.021 0.000 2.193 102 R HA 0.071 4.411 4.340 -0.000 0.000 0.229 102 R C 2.608 178.966 176.300 0.097 0.000 1.110 102 R CA 1.036 57.172 56.100 0.059 0.000 0.988 102 R CB -0.160 30.146 30.300 0.012 0.000 0.871 102 R HN 0.489 nan 8.270 nan 0.000 0.458 103 K N 0.237 120.696 120.400 0.099 0.000 2.148 103 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 103 K C 1.820 178.583 176.600 0.272 0.000 1.050 103 K CA 1.454 57.829 56.287 0.148 0.000 0.942 103 K CB 0.243 32.797 32.500 0.089 0.000 0.724 103 K HN 0.170 nan 8.250 nan 0.000 0.446 104 V N -3.616 116.459 119.914 0.269 0.000 3.528 104 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 104 V C -0.488 175.846 176.094 0.399 0.000 1.404 104 V CA -0.346 62.170 62.300 0.360 0.000 1.065 104 V CB -0.198 31.816 31.823 0.320 0.000 0.904 104 V HN 0.164 nan 8.190 nan 0.000 0.435 105 Y N 2.327 122.685 120.300 0.096 0.000 2.265 105 Y HA 0.568 5.118 4.550 -0.000 0.000 0.325 105 Y C -3.051 172.811 175.900 -0.064 0.000 1.190 105 Y CA -2.106 56.031 58.100 0.063 0.000 1.224 105 Y CB 2.402 41.068 38.460 0.342 0.000 1.200 105 Y HN 0.038 nan 8.280 nan 0.000 0.421 106 P HA 0.239 nan 4.420 nan 0.000 0.220 106 P C -1.156 175.512 177.300 -1.052 0.000 1.778 106 P CA 0.496 63.165 63.100 -0.718 0.000 0.912 106 P CB -0.668 30.612 31.700 -0.699 0.000 1.861 107 F N -0.094 119.647 119.950 -0.348 0.000 2.588 107 F HA 0.446 4.972 4.527 -0.000 0.000 0.310 107 F C 0.719 176.579 175.800 0.099 0.000 1.082 107 F CA -0.972 56.913 58.000 -0.191 0.000 0.929 107 F CB 2.288 41.050 39.000 -0.395 0.000 1.254 107 F HN -0.333 nan 8.300 nan 0.000 0.455 108 K N 2.751 123.315 120.400 0.272 0.000 2.159 108 K HA 0.729 5.049 4.320 -0.000 0.000 0.266 108 K C -1.288 175.463 176.600 0.252 0.000 0.975 108 K CA -0.572 55.794 56.287 0.132 0.000 0.865 108 K CB 1.635 34.159 32.500 0.041 0.000 1.087 108 K HN 0.566 nan 8.250 nan 0.000 0.446 109 F N -1.467 118.570 119.950 0.144 0.000 2.741 109 F HA 0.447 4.973 4.527 -0.000 0.000 0.313 109 F C -1.289 174.570 175.800 0.098 0.000 1.153 109 F CA -1.218 56.857 58.000 0.126 0.000 0.931 109 F CB 1.383 40.497 39.000 0.190 0.000 1.335 109 F HN 0.301 nan 8.300 nan 0.000 0.460 110 E N 1.526 121.912 120.200 0.311 0.000 2.191 110 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 110 E C -2.064 174.759 176.600 0.371 0.000 0.881 110 E CA -0.724 55.824 56.400 0.247 0.000 0.757 110 E CB 2.596 32.364 29.700 0.113 0.000 1.147 110 E HN 0.505 nan 8.360 nan 0.000 0.414 111 F N 3.606 123.667 119.950 0.185 0.000 2.402 111 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 111 F C -0.676 175.153 175.800 0.047 0.000 1.123 111 F CA -1.055 56.892 58.000 -0.088 0.000 1.021 111 F CB 0.730 39.418 39.000 -0.520 0.000 1.160 111 F HN 0.278 nan 8.300 nan 0.000 0.451 112 R N 4.730 125.124 120.500 -0.178 0.000 2.445 112 R HA 0.685 5.024 4.340 -0.000 0.000 0.308 112 R C -1.522 174.541 176.300 -0.395 0.000 0.961 112 R CA -1.005 54.967 56.100 -0.213 0.000 0.862 112 R CB 2.330 32.588 30.300 -0.069 0.000 1.144 112 R HN 0.429 nan 8.270 nan 0.000 0.447 113 V N 3.267 122.969 119.914 -0.354 0.000 2.350 113 V HA 0.237 4.357 4.120 -0.000 0.000 0.285 113 V C -0.491 175.417 176.094 -0.310 0.000 1.014 113 V CA -0.884 61.195 62.300 -0.368 0.000 0.831 113 V CB 1.334 32.902 31.823 -0.425 0.000 1.000 113 V HN 0.693 nan 8.190 nan 0.000 0.433 114 N N 3.778 122.225 118.700 -0.423 0.000 2.400 114 N HA 0.530 5.269 4.740 -0.000 0.000 0.288 114 N C -1.513 173.693 175.510 -0.506 0.000 1.024 114 N CA -0.371 52.478 53.050 -0.335 0.000 0.894 114 N CB 1.178 39.522 38.487 -0.239 0.000 1.173 114 N HN 0.508 nan 8.380 nan 0.000 0.487 115 Y N 1.673 121.915 120.300 -0.097 0.000 2.364 115 Y HA 0.395 4.945 4.550 -0.000 0.000 0.340 115 Y C -0.257 175.597 175.900 -0.075 0.000 0.975 115 Y CA -0.894 57.154 58.100 -0.087 0.000 1.089 115 Y CB 1.566 40.017 38.460 -0.015 0.000 1.192 115 Y HN 0.719 nan 8.280 nan 0.000 0.454 116 N N 1.751 120.490 118.700 0.065 0.000 2.396 116 N HA 0.655 5.395 4.740 -0.000 0.000 0.275 116 N C -2.073 173.451 175.510 0.023 0.000 1.218 116 N CA -0.773 52.292 53.050 0.026 0.000 0.812 116 N CB 1.593 40.064 38.487 -0.027 0.000 1.592 116 N HN 0.482 nan 8.380 nan 0.000 0.480 120 N N 1.685 120.405 118.700 0.033 0.000 2.362 120 N HA 0.109 4.849 4.740 -0.000 0.000 0.211 120 N C -0.637 174.910 175.510 0.061 0.000 1.170 120 N CA 0.125 53.211 53.050 0.060 0.000 0.828 120 N CB 0.182 38.704 38.487 0.058 0.000 1.034 120 N HN 0.371 nan 8.380 nan 0.000 0.475 121 L N 0.446 121.679 121.223 0.017 0.000 2.296 121 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 121 L C -1.245 175.645 176.870 0.033 0.000 1.023 121 L CA -1.071 53.757 54.840 -0.021 0.000 0.812 121 L CB 1.234 43.230 42.059 -0.105 0.000 1.223 121 L HN 0.024 nan 8.230 nan 0.000 0.421 122 L N 4.788 126.061 121.223 0.084 0.000 2.325 122 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 122 L C -0.606 176.285 176.870 0.035 0.000 1.004 122 L CA 0.017 54.930 54.840 0.123 0.000 0.823 122 L CB 1.646 43.881 42.059 0.293 0.000 1.236 122 L HN 0.599 nan 8.230 nan 0.000 0.415 123 E N 3.504 123.686 120.200 -0.030 0.000 2.266 123 E HA 0.276 4.626 4.350 -0.000 0.000 0.277 123 E C -0.954 175.497 176.600 -0.248 0.000 1.018 123 E CA -0.335 55.970 56.400 -0.158 0.000 0.840 123 E CB 1.429 31.028 29.700 -0.169 0.000 1.082 123 E HN 0.543 nan 8.360 nan 0.000 0.395 124 E N 3.207 123.056 120.200 -0.586 0.000 2.186 124 E HA 0.203 4.553 4.350 -0.000 0.000 0.255 124 E C -1.400 174.557 176.600 -1.072 0.000 0.881 124 E CA -0.422 55.432 56.400 -0.910 0.000 0.752 124 E CB 0.556 29.629 29.700 -1.046 0.000 1.176 124 E HN 0.415 nan 8.360 nan 0.000 0.421 125 N N 3.598 121.768 118.700 -0.882 0.000 2.372 125 N HA 0.384 5.124 4.740 -0.000 0.000 0.291 125 N C -1.463 173.669 175.510 -0.630 0.000 1.024 125 N CA -0.609 52.027 53.050 -0.690 0.000 0.873 125 N CB 1.053 39.303 38.487 -0.396 0.000 1.206 125 N HN 0.204 nan 8.380 nan 0.000 0.486 126 F N 0.592 120.431 119.950 -0.184 0.000 2.443 126 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 126 F C 0.617 176.399 175.800 -0.030 0.000 1.104 126 F CA -1.026 56.943 58.000 -0.052 0.000 1.013 126 F CB 1.792 40.871 39.000 0.131 0.000 1.136 126 F HN 0.252 nan 8.300 nan 0.000 0.470 127 S N 2.516 118.352 115.700 0.227 0.000 2.647 127 S HA 0.783 5.253 4.470 -0.000 0.000 0.300 127 S C -1.588 173.158 174.600 0.242 0.000 1.129 127 S CA -0.493 57.806 58.200 0.165 0.000 1.029 127 S CB 0.945 64.174 63.200 0.049 0.000 1.007 127 S HN 0.361 nan 8.310 nan 0.000 0.484 128 V N 5.287 125.332 119.914 0.220 0.000 2.487 128 V HA 0.564 4.683 4.120 -0.000 0.000 0.298 128 V C -0.535 175.606 176.094 0.079 0.000 1.028 128 V CA -0.670 61.660 62.300 0.051 0.000 0.860 128 V CB 1.733 33.313 31.823 -0.405 0.000 0.991 128 V HN 0.747 nan 8.190 nan 0.000 0.427 129 V N 3.967 123.941 119.914 0.100 0.000 2.384 129 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 129 V C 0.094 176.262 176.094 0.123 0.000 1.020 129 V CA -0.763 61.601 62.300 0.107 0.000 0.850 129 V CB 1.788 33.671 31.823 0.099 0.000 0.987 129 V HN 0.884 nan 8.190 nan 0.000 0.436 130 N N 4.834 123.597 118.700 0.106 0.000 2.420 130 N HA 0.180 4.920 4.740 -0.000 0.000 0.262 130 N C 0.520 176.102 175.510 0.120 0.000 1.144 130 N CA -0.032 53.089 53.050 0.119 0.000 0.952 130 N CB 0.875 39.419 38.487 0.094 0.000 1.081 130 N HN 0.429 nan 8.380 nan 0.000 0.480 131 K N 1.127 121.608 120.400 0.136 0.000 2.373 131 K HA 0.216 4.535 4.320 -0.000 0.000 0.202 131 K C -0.150 176.509 176.600 0.097 0.000 1.025 131 K CA -0.092 56.252 56.287 0.095 0.000 1.115 131 K CB 0.118 32.656 32.500 0.063 0.000 0.858 131 K HN 0.404 nan 8.250 nan 0.000 0.525 132 S N 1.842 117.624 115.700 0.138 0.000 2.652 132 S HA 0.048 4.517 4.470 -0.000 0.000 0.270 132 S C 0.726 175.396 174.600 0.117 0.000 1.243 132 S CA -0.554 57.732 58.200 0.143 0.000 0.999 132 S CB 1.054 64.407 63.200 0.254 0.000 0.973 132 S HN 0.280 nan 8.310 nan 0.000 0.544 133 D N -0.334 120.126 120.400 0.099 0.000 2.340 133 D HA 0.066 4.705 4.640 -0.000 0.000 0.220 133 D C 0.186 176.551 176.300 0.108 0.000 1.039 133 D CA 0.407 54.459 54.000 0.086 0.000 0.866 133 D CB 0.144 40.980 40.800 0.061 0.000 0.913 133 D HN 0.282 nan 8.370 nan 0.000 0.523 134 E N -0.244 120.048 120.200 0.154 0.000 2.378 134 E HA 0.330 4.679 4.350 -0.000 0.000 0.265 134 E C 0.045 176.773 176.600 0.212 0.000 0.932 134 E CA -0.679 55.834 56.400 0.189 0.000 0.795 134 E CB 1.254 31.096 29.700 0.238 0.000 1.296 134 E HN -0.098 nan 8.360 nan 0.000 0.438 138 F N 3.666 123.242 119.950 -0.622 0.000 2.645 138 F HA 0.990 5.517 4.527 -0.000 0.000 0.310 138 F C -0.261 175.208 175.800 -0.552 0.000 1.102 138 F CA -0.936 56.683 58.000 -0.635 0.000 0.952 138 F CB 1.520 40.103 39.000 -0.695 0.000 1.326 138 F HN 0.333 nan 8.300 nan 0.000 0.456 139 G N 0.845 109.348 108.800 -0.495 0.000 2.453 139 G HA2 0.662 4.622 3.960 -0.000 0.000 0.323 139 G HA3 0.662 4.622 3.960 -0.000 0.000 0.323 139 G C -2.115 172.691 174.900 -0.157 0.000 1.198 139 G CA -1.232 43.641 45.100 -0.378 0.000 0.959 139 G HN 1.114 nan 8.290 nan 0.000 0.482 140 V N 0.160 120.079 119.914 0.009 0.000 2.971 140 V HA 0.989 5.109 4.120 -0.000 0.000 0.309 140 V C -0.067 176.172 176.094 0.241 0.000 1.130 140 V CA 0.386 62.701 62.300 0.026 0.000 0.964 140 V CB 2.129 33.931 31.823 -0.036 0.000 1.029 140 V HN 1.564 nan 8.190 nan 0.000 0.427 141 G N 2.631 111.530 108.800 0.165 0.000 2.673 141 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 141 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 141 G C -0.606 174.666 174.900 0.620 0.000 1.450 141 G CA -0.063 45.380 45.100 0.572 0.000 0.837 141 G HN 1.246 nan 8.290 nan 0.000 0.505 142 G N -1.397 107.894 108.800 0.819 0.000 2.491 142 G HA2 0.539 4.498 3.960 -0.000 0.000 0.327 142 G HA3 0.539 4.498 3.960 -0.000 0.000 0.327 142 G C -0.535 174.635 174.900 0.449 0.000 1.189 142 G CA -0.369 45.184 45.100 0.755 0.000 0.956 142 G HN 0.772 nan 8.290 nan 0.000 0.491 143 H N 0.371 119.639 119.070 0.329 0.000 3.237 143 H HA 0.263 4.819 4.556 -0.000 0.000 0.224 143 H C -2.575 172.902 175.328 0.249 0.000 1.370 143 H CA -0.918 55.264 56.048 0.223 0.000 1.112 143 H CB 1.225 31.095 29.762 0.179 0.000 2.482 143 H HN 0.322 nan 8.280 nan 0.000 0.561 144 P HA 0.174 nan 4.420 nan 0.000 0.267 144 P C 0.608 177.821 177.300 -0.145 0.000 1.205 144 P CA 0.212 63.367 63.100 0.092 0.000 0.765 144 P CB 1.225 32.908 31.700 -0.028 0.000 0.828 145 G N 2.898 111.760 108.800 0.103 0.000 2.322 145 G HA2 0.548 4.507 3.960 -0.000 0.000 0.309 145 G HA3 0.548 4.507 3.960 -0.000 0.000 0.309 145 G C -1.144 173.800 174.900 0.074 0.000 1.121 145 G CA -0.510 44.722 45.100 0.221 0.000 0.886 145 G HN 0.315 nan 8.290 nan 0.000 0.447 146 F N 0.992 121.256 119.950 0.523 0.000 2.444 146 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 146 F C 0.825 176.899 175.800 0.457 0.000 1.121 146 F CA -0.947 57.358 58.000 0.508 0.000 0.997 146 F CB 1.693 40.986 39.000 0.488 0.000 1.130 146 F HN 0.393 nan 8.300 nan 0.000 0.454 147 N N 3.027 122.092 118.700 0.608 0.000 2.407 147 N HA 0.169 4.909 4.740 -0.000 0.000 0.250 147 N C -1.105 174.453 175.510 0.080 0.000 1.236 147 N CA -0.168 53.099 53.050 0.362 0.000 0.879 147 N CB 0.612 39.245 38.487 0.243 0.000 1.088 147 N HN 0.427 nan 8.380 nan 0.000 0.450 148 L N 3.715 124.823 121.223 -0.192 0.000 2.262 148 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 148 L C -2.076 174.459 176.870 -0.557 0.000 1.035 148 L CA -2.054 52.289 54.840 -0.828 0.000 0.820 148 L CB 0.802 42.231 42.059 -1.050 0.000 1.204 148 L HN 0.316 nan 8.230 nan 0.000 0.424 149 P HA 0.092 nan 4.420 nan 0.000 0.271 149 P C 0.195 177.517 177.300 0.037 0.000 1.216 149 P CA -0.124 62.879 63.100 -0.162 0.000 0.771 149 P CB 1.009 32.629 31.700 -0.133 0.000 0.864 150 T N -2.582 111.988 114.554 0.027 0.000 3.516 150 T HA 0.187 4.537 4.350 -0.000 0.000 0.300 150 T C 0.240 174.935 174.700 -0.009 0.000 0.995 150 T CA -0.364 61.777 62.100 0.068 0.000 0.982 150 T CB -0.575 68.336 68.868 0.071 0.000 1.199 150 T HN 0.035 nan 8.240 nan 0.000 0.481 151 D N 1.443 121.792 120.400 -0.085 0.000 2.347 151 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 151 D C 0.567 176.535 176.300 -0.553 0.000 0.985 151 D CA 0.594 54.412 54.000 -0.302 0.000 0.879 151 D CB 0.116 40.695 40.800 -0.369 0.000 0.919 151 D HN 0.617 nan 8.370 nan 0.000 0.526 152 H N -0.998 118.102 119.070 0.050 0.000 2.591 152 H HA 0.375 4.931 4.556 -0.000 0.000 0.241 152 H C 1.127 176.481 175.328 0.044 0.000 1.292 152 H CA 0.161 56.235 56.048 0.045 0.000 1.022 152 H CB 0.703 30.492 29.762 0.046 0.000 1.875 152 H HN 0.075 nan 8.280 nan 0.000 0.570 153 G N 1.408 110.261 108.800 0.087 0.000 2.159 153 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 153 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 153 G C 0.079 175.026 174.900 0.079 0.000 0.977 153 G CA 0.061 45.205 45.100 0.074 0.000 0.652 153 G HN 0.410 nan 8.290 nan 0.000 0.531 154 E N -0.005 120.257 120.200 0.103 0.000 2.374 154 E HA 0.579 4.929 4.350 -0.000 0.000 0.260 154 E C 0.258 176.955 176.600 0.162 0.000 1.101 154 E CA -0.298 56.173 56.400 0.118 0.000 0.907 154 E CB 0.729 30.526 29.700 0.161 0.000 1.014 154 E HN 0.389 nan 8.360 nan 0.000 0.427 155 N N -0.256 118.555 118.700 0.185 0.000 2.265 155 N HA 0.118 4.858 4.740 -0.000 0.000 0.300 155 N C 0.201 175.910 175.510 0.331 0.000 1.148 155 N CA -0.673 52.493 53.050 0.194 0.000 0.772 155 N CB 1.151 39.708 38.487 0.117 0.000 1.434 155 N HN 0.420 nan 8.380 nan 0.000 0.481 156 K N 0.738 121.294 120.400 0.258 0.000 2.127 156 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 156 K C 0.332 177.135 176.600 0.338 0.000 1.047 156 K CA 1.689 58.144 56.287 0.279 0.000 0.927 156 K CB 0.035 32.604 32.500 0.116 0.000 0.716 156 K HN 0.642 nan 8.250 nan 0.000 0.450 157 E N 0.077 120.403 120.200 0.209 0.000 2.511 157 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 157 E C 0.547 177.229 176.600 0.135 0.000 1.066 157 E CA 0.333 56.824 56.400 0.152 0.000 0.871 157 E CB 0.195 29.945 29.700 0.084 0.000 0.863 157 E HN 0.397 nan 8.360 nan 0.000 0.520 158 D N -0.176 120.301 120.400 0.128 0.000 2.349 158 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 158 D C 0.012 176.219 176.300 -0.155 0.000 1.016 158 D CA 0.465 54.436 54.000 -0.049 0.000 0.870 158 D CB 0.133 40.814 40.800 -0.198 0.000 0.917 158 D HN 0.038 nan 8.370 nan 0.000 0.524 159 F N 0.376 120.415 119.950 0.150 0.000 2.440 159 F HA 0.416 4.943 4.527 -0.000 0.000 0.328 159 F C 0.133 176.073 175.800 0.233 0.000 1.070 159 F CA -1.143 56.943 58.000 0.144 0.000 1.011 159 F CB 1.043 40.117 39.000 0.124 0.000 1.226 159 F HN -0.169 nan 8.300 nan 0.000 0.491 160 Y N -0.213 120.279 120.300 0.319 0.000 2.656 160 Y HA 0.681 5.231 4.550 -0.000 0.000 0.334 160 Y C -1.671 174.386 175.900 0.261 0.000 1.179 160 Y CA -2.625 55.582 58.100 0.179 0.000 1.050 160 Y CB 0.956 39.415 38.460 -0.001 0.000 1.308 160 Y HN 0.491 nan 8.280 nan 0.000 0.456 161 F N 0.015 120.128 119.950 0.271 0.000 2.522 161 F HA 0.888 5.415 4.527 -0.000 0.000 0.324 161 F C -1.020 174.882 175.800 0.171 0.000 1.077 161 F CA -0.620 57.476 58.000 0.161 0.000 0.944 161 F CB 1.960 41.027 39.000 0.112 0.000 1.175 161 F HN 0.603 nan 8.300 nan 0.000 0.468 165 P HA 0.061 nan 4.420 nan 0.000 0.269 165 P C -0.329 176.939 177.300 -0.054 0.000 1.215 165 P CA -0.231 62.886 63.100 0.028 0.000 0.780 165 P CB 0.617 32.325 31.700 0.013 0.000 0.898 166 S N 0.774 116.437 115.700 -0.063 0.000 3.036 166 S HA 0.334 4.804 4.470 -0.000 0.000 0.301 166 S C 0.116 174.662 174.600 -0.091 0.000 1.205 166 S CA -0.396 57.728 58.200 -0.127 0.000 0.999 166 S CB -1.053 62.079 63.200 -0.113 0.000 1.337 166 S HN 0.316 nan 8.310 nan 0.000 0.515 167 V N 0.400 120.256 119.914 -0.096 0.000 3.007 167 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 167 V C 0.085 176.127 176.094 -0.086 0.000 1.120 167 V CA -0.987 61.269 62.300 -0.073 0.000 0.980 167 V CB 1.424 33.219 31.823 -0.047 0.000 1.033 167 V HN 0.328 nan 8.190 nan 0.000 0.429 168 T N 3.864 118.377 114.554 -0.068 0.000 2.916 168 T HA 0.464 4.814 4.350 -0.000 0.000 0.303 168 T C 0.025 174.702 174.700 -0.039 0.000 1.025 168 T CA 0.174 62.237 62.100 -0.062 0.000 1.142 168 T CB 0.097 68.938 68.868 -0.046 0.000 0.947 168 T HN 0.772 nan 8.240 nan 0.000 0.544 169 R N 1.335 121.819 120.500 -0.025 0.000 2.854 169 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 169 R C -1.011 175.344 176.300 0.091 0.000 0.994 169 R CA -0.961 55.154 56.100 0.025 0.000 0.945 169 R CB 1.686 31.997 30.300 0.018 0.000 1.194 169 R HN 0.355 nan 8.270 nan 0.000 0.476 170 V N 2.648 122.615 119.914 0.088 0.000 2.508 170 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 170 V C 0.548 176.711 176.094 0.115 0.000 1.041 170 V CA -0.020 62.316 62.300 0.060 0.000 1.016 170 V CB 0.724 32.548 31.823 0.003 0.000 0.984 170 V HN 0.556 nan 8.190 nan 0.000 0.478 171 R N 5.138 125.678 120.500 0.067 0.000 2.349 171 R HA 0.544 4.884 4.340 -0.000 0.000 0.299 171 R C -0.889 175.330 176.300 -0.136 0.000 1.027 171 R CA -0.634 55.432 56.100 -0.057 0.000 0.958 171 R CB 0.819 31.076 30.300 -0.072 0.000 1.047 171 R HN 0.692 nan 8.270 nan 0.000 0.468 172 I N 7.084 127.556 120.570 -0.163 0.000 2.330 172 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 172 I C -2.057 173.983 176.117 -0.127 0.000 1.025 172 I CA -2.466 58.733 61.300 -0.168 0.000 1.197 172 I CB 1.584 39.514 38.000 -0.117 0.000 1.358 172 I HN 0.415 nan 8.210 nan 0.000 0.467 173 P HA 0.284 nan 4.420 nan 0.000 0.277 173 P C -0.705 176.574 177.300 -0.036 0.000 1.240 173 P CA -0.341 62.714 63.100 -0.075 0.000 0.798 173 P CB 0.914 32.573 31.700 -0.069 0.000 0.979 174 L N 2.249 123.463 121.223 -0.015 0.000 2.307 174 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 174 L C 0.708 177.582 176.870 0.006 0.000 1.051 174 L CA -0.301 54.542 54.840 0.005 0.000 0.804 174 L CB 1.001 43.073 42.059 0.022 0.000 1.197 174 L HN 0.299 nan 8.230 nan 0.000 0.431 175 K N 3.012 123.417 120.400 0.009 0.000 2.578 175 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 175 K C -1.144 175.463 176.600 0.013 0.000 0.955 175 K CA -0.527 55.767 56.287 0.011 0.000 0.825 175 K CB 1.053 33.559 32.500 0.010 0.000 1.151 175 K HN 0.587 nan 8.250 nan 0.000 0.432 176 D N 3.267 123.677 120.400 0.017 0.000 2.708 176 D HA -0.260 4.380 4.640 -0.000 0.000 0.236 176 D C 0.332 176.634 176.300 0.003 0.000 1.146 176 D CA 1.288 55.297 54.000 0.016 0.000 0.662 176 D CB -1.047 39.763 40.800 0.016 0.000 1.059 176 D HN 0.939 nan 8.370 nan 0.000 0.428 177 A N -2.002 120.816 122.820 -0.002 0.000 3.153 177 A HA -0.306 4.014 4.320 -0.000 0.000 0.265 177 A C 0.856 178.414 177.584 -0.043 0.000 1.212 177 A CA 1.791 53.810 52.037 -0.030 0.000 1.018 177 A CB -1.413 17.559 19.000 -0.047 0.000 1.130 177 A HN 0.496 nan 8.150 nan 0.000 0.873 178 S N -0.878 114.811 115.700 -0.019 0.000 2.621 178 S HA 0.701 5.171 4.470 -0.000 0.000 0.302 178 S C 0.209 174.815 174.600 0.010 0.000 1.093 178 S CA -0.711 57.481 58.200 -0.013 0.000 1.017 178 S CB 1.182 64.381 63.200 -0.001 0.000 1.077 178 S HN 0.569 nan 8.310 nan 0.000 0.517 179 L N 2.311 123.554 121.223 0.032 0.000 2.500 179 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 179 L C 0.306 177.242 176.870 0.109 0.000 1.149 179 L CA -0.252 54.640 54.840 0.086 0.000 0.897 179 L CB -0.151 42.018 42.059 0.183 0.000 1.178 179 L HN 0.597 nan 8.230 nan 0.000 0.473 180 D N 3.506 123.943 120.400 0.062 0.000 2.600 180 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 180 D C 0.911 177.243 176.300 0.053 0.000 1.119 180 D CA 0.015 54.045 54.000 0.049 0.000 1.051 180 D CB 0.113 40.916 40.800 0.005 0.000 1.106 180 D HN 0.513 nan 8.370 nan 0.000 0.491 181 W N 2.742 124.005 121.300 -0.062 0.000 2.321 181 W HA -0.215 4.445 4.660 -0.000 0.000 0.306 181 W C 0.768 177.253 176.519 -0.057 0.000 1.217 181 W CA 1.145 58.443 57.345 -0.078 0.000 1.257 181 W CB -0.100 29.294 29.460 -0.110 0.000 1.145 181 W HN 0.356 nan 8.180 nan 0.000 0.509 182 N N 0.154 118.891 118.700 0.061 0.000 2.550 182 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 182 N C 0.583 176.041 175.510 -0.087 0.000 1.110 182 N CA 0.389 53.434 53.050 -0.008 0.000 0.912 182 N CB -0.199 38.322 38.487 0.057 0.000 0.968 182 N HN 0.025 nan 8.380 nan 0.000 0.448 183 N N 0.766 119.399 118.700 -0.112 0.000 2.251 183 N HA 0.079 4.818 4.740 -0.000 0.000 0.217 183 N C -0.453 174.957 175.510 -0.167 0.000 1.124 183 N CA 0.028 53.011 53.050 -0.112 0.000 0.843 183 N CB 0.411 38.857 38.487 -0.069 0.000 1.024 183 N HN 0.154 nan 8.380 nan 0.000 0.501 184 R N 0.922 121.250 120.500 -0.286 0.000 2.585 184 R HA 0.093 4.433 4.340 -0.000 0.000 0.275 184 R C 0.310 176.498 176.300 -0.188 0.000 1.018 184 R CA 0.553 56.466 56.100 -0.312 0.000 1.072 184 R CB 0.325 30.303 30.300 -0.536 0.000 0.953 184 R HN 0.148 nan 8.270 nan 0.000 0.419 185 S N 2.006 117.630 115.700 -0.127 0.000 2.550 185 S HA 0.346 4.815 4.470 -0.000 0.000 0.270 185 S C -0.650 173.929 174.600 -0.036 0.000 1.145 185 S CA -1.108 57.048 58.200 -0.074 0.000 0.852 185 S CB 1.015 64.180 63.200 -0.058 0.000 1.119 185 S HN 0.385 nan 8.310 nan 0.000 0.465 186 L N 1.977 123.186 121.223 -0.023 0.000 2.455 186 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 186 L C 0.655 177.533 176.870 0.013 0.000 1.174 186 L CA 0.040 54.879 54.840 -0.001 0.000 0.869 186 L CB 0.642 42.693 42.059 -0.013 0.000 1.130 186 L HN 0.980 nan 8.230 nan 0.000 0.474 187 A N 6.202 129.050 122.820 0.046 0.000 2.337 187 A HA 0.719 5.039 4.320 -0.000 0.000 0.331 187 A C -2.282 175.297 177.584 -0.008 0.000 1.137 187 A CA -1.547 50.528 52.037 0.064 0.000 0.807 187 A CB 1.011 20.152 19.000 0.236 0.000 1.250 187 A HN 0.522 nan 8.150 nan 0.000 0.468 188 P HA 0.074 nan 4.420 nan 0.000 0.225 188 P C 0.556 177.764 177.300 -0.153 0.000 1.768 188 P CA 0.247 63.293 63.100 -0.090 0.000 0.943 188 P CB -0.799 30.848 31.700 -0.088 0.000 1.936 189 T N -3.512 110.933 114.554 -0.181 0.000 3.219 189 T HA -0.022 4.328 4.350 -0.000 0.000 0.249 189 T C 0.824 175.390 174.700 -0.224 0.000 1.099 189 T CA -0.060 61.879 62.100 -0.268 0.000 0.988 189 T CB -0.590 68.052 68.868 -0.377 0.000 0.999 189 T HN 0.144 nan 8.240 nan 0.000 0.550 190 D N 1.311 121.606 120.400 -0.175 0.000 2.340 190 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 190 D C 0.723 176.919 176.300 -0.173 0.000 1.039 190 D CA -0.115 53.791 54.000 -0.157 0.000 0.866 190 D CB -0.066 40.668 40.800 -0.110 0.000 0.913 190 D HN 0.561 nan 8.370 nan 0.000 0.523 191 S N -0.499 115.078 115.700 -0.205 0.000 2.688 191 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 191 S C -0.356 174.078 174.600 -0.277 0.000 1.175 191 S CA -1.136 56.932 58.200 -0.220 0.000 0.818 191 S CB 1.072 64.161 63.200 -0.186 0.000 1.157 191 S HN 0.162 nan 8.310 nan 0.000 0.482 192 L N -0.163 120.883 121.223 -0.296 0.000 2.483 192 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 192 L C -0.582 176.052 176.870 -0.393 0.000 1.220 192 L CA 0.106 54.742 54.840 -0.339 0.000 0.833 192 L CB -0.536 41.236 42.059 -0.480 0.000 1.102 192 L HN 0.653 nan 8.230 nan 0.000 0.490 193 I N 2.645 122.887 120.570 -0.546 0.000 2.418 193 I HA 0.588 4.758 4.170 -0.000 0.000 0.287 193 I C 0.258 176.185 176.117 -0.317 0.000 1.008 193 I CA -0.735 60.243 61.300 -0.537 0.000 1.104 193 I CB 1.622 39.110 38.000 -0.853 0.000 1.264 193 I HN 0.985 nan 8.210 nan 0.000 0.438 194 A N 7.362 130.108 122.820 -0.124 0.000 2.371 194 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 194 A C -0.182 177.451 177.584 0.080 0.000 1.089 194 A CA -0.281 51.785 52.037 0.048 0.000 0.794 194 A CB 0.397 19.409 19.000 0.021 0.000 1.029 194 A HN 0.696 nan 8.150 nan 0.000 0.488 195 L N 1.677 123.014 121.223 0.191 0.000 2.399 195 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 195 L C 0.718 177.640 176.870 0.087 0.000 1.114 195 L CA -0.014 54.929 54.840 0.172 0.000 0.804 195 L CB 1.285 43.509 42.059 0.275 0.000 1.146 195 L HN 0.971 nan 8.230 nan 0.000 0.451 196 S N -1.245 114.465 115.700 0.017 0.000 2.595 196 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 196 S C -0.169 174.433 174.600 0.003 0.000 1.145 196 S CA -0.863 57.342 58.200 0.008 0.000 0.825 196 S CB 1.484 64.668 63.200 -0.027 0.000 1.107 196 S HN 0.563 nan 8.310 nan 0.000 0.461 197 D N 1.073 121.497 120.400 0.040 0.000 2.123 197 D HA -0.086 4.553 4.640 -0.000 0.000 0.196 197 D C 1.262 177.647 176.300 0.142 0.000 0.992 197 D CA 2.011 56.066 54.000 0.091 0.000 0.833 197 D CB -0.305 40.545 40.800 0.083 0.000 0.954 197 D HN 0.808 nan 8.370 nan 0.000 0.455 198 D N -0.624 119.808 120.400 0.055 0.000 2.277 198 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 198 D C 1.982 178.157 176.300 -0.209 0.000 0.962 198 D CA 0.054 54.047 54.000 -0.011 0.000 0.865 198 D CB -0.012 40.779 40.800 -0.015 0.000 0.939 198 D HN -0.038 nan 8.370 nan 0.000 0.510 199 L N -0.262 120.780 121.223 -0.302 0.000 2.081 199 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 199 L C 0.819 177.254 176.870 -0.724 0.000 1.080 199 L CA 1.598 56.095 54.840 -0.572 0.000 0.754 199 L CB -0.494 41.059 42.059 -0.844 0.000 0.893 199 L HN 0.066 nan 8.230 nan 0.000 0.433 200 F N -0.440 119.401 119.950 -0.182 0.000 2.730 200 F HA 0.180 4.707 4.527 -0.000 0.000 0.295 200 F C 1.775 177.311 175.800 -0.439 0.000 1.143 200 F CA -0.126 57.735 58.000 -0.231 0.000 1.367 200 F CB -0.826 38.020 39.000 -0.257 0.000 0.970 200 F HN 0.137 nan 8.300 nan 0.000 0.514 201 K N -0.822 119.204 120.400 -0.623 0.000 2.209 201 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 201 K C 0.104 176.399 176.600 -0.509 0.000 1.048 201 K CA 1.646 57.215 56.287 -1.196 0.000 0.940 201 K CB -0.089 31.873 32.500 -0.897 0.000 0.729 201 K HN 0.048 nan 8.250 nan 0.000 0.451 202 D N 1.311 121.569 120.400 -0.236 0.000 2.587 202 D HA 0.125 4.765 4.640 -0.000 0.000 0.233 202 D C -0.550 175.758 176.300 0.013 0.000 1.213 202 D CA 0.053 54.002 54.000 -0.086 0.000 0.827 202 D CB -0.110 40.647 40.800 -0.073 0.000 1.006 202 D HN 0.238 nan 8.370 nan 0.000 0.490 203 D N 0.272 120.719 120.400 0.079 0.000 4.199 203 D HA -0.208 4.432 4.640 -0.000 0.000 0.291 203 D C -0.193 176.284 176.300 0.295 0.000 2.213 203 D CA 0.781 54.917 54.000 0.228 0.000 1.174 203 D CB -0.400 40.495 40.800 0.158 0.000 1.012 203 D HN 0.184 nan 8.370 nan 0.000 1.213 204 A N 0.184 123.197 122.820 0.321 0.000 2.531 204 A HA 0.401 4.720 4.320 -0.000 0.000 0.236 204 A C 0.491 178.146 177.584 0.119 0.000 1.062 204 A CA 0.268 52.462 52.037 0.262 0.000 0.760 204 A CB -0.011 19.086 19.000 0.162 0.000 0.995 204 A HN 0.366 nan 8.150 nan 0.000 0.501 205 L N 2.935 124.210 121.223 0.087 0.000 2.281 205 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 205 L C -0.401 176.198 176.870 -0.451 0.000 1.074 205 L CA 0.142 54.878 54.840 -0.173 0.000 0.817 205 L CB 0.340 42.392 42.059 -0.013 0.000 1.168 205 L HN 0.526 nan 8.230 nan 0.000 0.434 206 I N 3.669 123.912 120.570 -0.545 0.000 2.389 206 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 206 I C -0.947 174.860 176.117 -0.515 0.000 0.999 206 I CA -0.556 60.487 61.300 -0.428 0.000 1.129 206 I CB 1.188 39.128 38.000 -0.101 0.000 1.288 206 I HN 0.375 nan 8.210 nan 0.000 0.444 207 Y N 3.929 124.219 120.300 -0.016 0.000 2.364 207 Y HA 0.354 4.904 4.550 -0.000 0.000 0.340 207 Y C 0.237 176.208 175.900 0.119 0.000 0.975 207 Y CA -0.977 57.143 58.100 0.033 0.000 1.089 207 Y CB 1.246 39.705 38.460 -0.002 0.000 1.192 207 Y HN 0.465 nan 8.280 nan 0.000 0.454 208 E N 3.962 124.332 120.200 0.284 0.000 2.257 208 E HA 0.277 4.627 4.350 -0.000 0.000 0.278 208 E C -0.897 175.751 176.600 0.081 0.000 1.049 208 E CA -0.138 56.392 56.400 0.215 0.000 0.876 208 E CB 0.728 30.538 29.700 0.184 0.000 1.035 208 E HN 0.489 nan 8.360 nan 0.000 0.419 209 L N 3.571 124.773 121.223 -0.034 0.000 2.334 209 L HA 0.564 4.903 4.340 -0.000 0.000 0.272 209 L C 0.270 177.095 176.870 -0.076 0.000 1.020 209 L CA -0.777 54.028 54.840 -0.058 0.000 0.812 209 L CB 1.315 43.319 42.059 -0.093 0.000 1.264 209 L HN 0.381 nan 8.230 nan 0.000 0.439 210 R N 0.434 120.911 120.500 -0.038 0.000 2.744 210 R HA 0.695 5.035 4.340 -0.000 0.000 0.279 210 R C -0.160 176.139 176.300 -0.001 0.000 0.977 210 R CA -0.313 55.774 56.100 -0.021 0.000 0.906 210 R CB 2.060 32.357 30.300 -0.005 0.000 1.197 210 R HN 0.849 nan 8.270 nan 0.000 0.463 211 G N 1.625 110.433 108.800 0.013 0.000 2.698 211 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.233 211 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.233 211 G C -0.233 174.699 174.900 0.054 0.000 1.352 211 G CA 0.083 45.204 45.100 0.035 0.000 0.879 211 G HN 0.922 nan 8.290 nan 0.000 0.567 212 N N -0.358 118.387 118.700 0.075 0.000 2.299 212 N HA 0.178 4.917 4.740 -0.000 0.000 0.246 212 N C 0.203 175.794 175.510 0.136 0.000 1.254 212 N CA 0.571 53.688 53.050 0.110 0.000 0.879 212 N CB 0.799 39.357 38.487 0.118 0.000 1.214 212 N HN 0.608 nan 8.380 nan 0.000 0.510 213 D N -0.175 120.293 120.400 0.113 0.000 2.462 213 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 213 D C -0.596 175.764 176.300 0.100 0.000 1.173 213 D CA -0.397 53.687 54.000 0.140 0.000 0.831 213 D CB -0.684 40.183 40.800 0.112 0.000 1.001 213 D HN 0.091 nan 8.370 nan 0.000 0.499 214 N N 0.811 119.556 118.700 0.074 0.000 2.497 214 N HA 0.278 5.018 4.740 -0.000 0.000 0.271 214 N C -0.608 174.877 175.510 -0.042 0.000 1.142 214 N CA 0.055 53.110 53.050 0.009 0.000 0.965 214 N CB 0.869 39.351 38.487 -0.008 0.000 1.077 214 N HN 0.010 nan 8.380 nan 0.000 0.462 215 K N 0.959 121.275 120.400 -0.141 0.000 2.482 215 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 215 K C -1.480 175.028 176.600 -0.154 0.000 0.936 215 K CA -0.792 55.302 56.287 -0.321 0.000 0.791 215 K CB 2.337 34.363 32.500 -0.789 0.000 1.213 215 K HN 0.112 nan 8.250 nan 0.000 0.428 216 V N 2.063 121.896 119.914 -0.134 0.000 2.370 216 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 216 V C -0.485 175.605 176.094 -0.006 0.000 1.023 216 V CA -0.675 61.610 62.300 -0.025 0.000 0.857 216 V CB 1.500 33.309 31.823 -0.024 0.000 0.985 216 V HN 0.750 nan 8.190 nan 0.000 0.443 217 S N 5.371 121.129 115.700 0.097 0.000 2.437 217 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 217 S C -0.566 174.111 174.600 0.128 0.000 1.109 217 S CA -0.407 57.878 58.200 0.141 0.000 1.099 217 S CB 1.372 64.699 63.200 0.211 0.000 1.004 217 S HN 0.605 nan 8.310 nan 0.000 0.475 218 L N 4.964 126.242 121.223 0.092 0.000 2.280 218 L HA 0.679 5.019 4.340 -0.000 0.000 0.287 218 L C -0.323 176.576 176.870 0.047 0.000 1.023 218 L CA 0.244 55.151 54.840 0.111 0.000 0.819 218 L CB 0.466 42.623 42.059 0.163 0.000 1.212 218 L HN 0.637 nan 8.230 nan 0.000 0.420 219 R N 2.039 122.455 120.500 -0.141 0.000 2.831 219 R HA 0.783 5.122 4.340 -0.000 0.000 0.266 219 R C -1.276 174.840 176.300 -0.307 0.000 1.051 219 R CA -0.904 55.044 56.100 -0.255 0.000 0.943 219 R CB 2.154 32.093 30.300 -0.602 0.000 1.228 219 R HN 0.579 nan 8.270 nan 0.000 0.467 220 T N -0.951 113.493 114.554 -0.184 0.000 2.956 220 T HA 0.213 4.563 4.350 -0.000 0.000 0.312 220 T C -0.890 173.783 174.700 -0.045 0.000 1.151 220 T CA -0.673 61.266 62.100 -0.269 0.000 1.024 220 T CB 1.244 69.644 68.868 -0.781 0.000 1.140 220 T HN 0.470 nan 8.240 nan 0.000 0.473 221 D N 2.454 122.893 120.400 0.065 0.000 2.336 221 D HA 0.125 4.765 4.640 -0.000 0.000 0.229 221 D C 1.469 177.765 176.300 -0.006 0.000 1.061 221 D CA 0.142 54.174 54.000 0.055 0.000 0.875 221 D CB 0.467 41.313 40.800 0.076 0.000 0.904 221 D HN 0.394 nan 8.370 nan 0.000 0.525 222 K N 0.550 120.914 120.400 -0.059 0.000 2.243 222 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 222 K C 0.723 177.325 176.600 0.003 0.000 1.051 222 K CA 0.570 56.830 56.287 -0.044 0.000 0.970 222 K CB 0.223 32.667 32.500 -0.092 0.000 0.755 222 K HN 0.359 nan 8.250 nan 0.000 0.465 223 N N -1.662 117.056 118.700 0.029 0.000 3.449 223 N HA 0.092 4.832 4.740 -0.000 0.000 0.312 223 N C -0.516 175.071 175.510 0.128 0.000 1.557 223 N CA -0.712 52.391 53.050 0.088 0.000 0.864 223 N CB 0.324 38.887 38.487 0.128 0.000 1.799 223 N HN -0.338 nan 8.380 nan 0.000 0.554 224 K N -0.941 119.569 120.400 0.183 0.000 2.417 224 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 224 K C -0.414 176.355 176.600 0.282 0.000 1.023 224 K CA -0.272 56.104 56.287 0.147 0.000 1.122 224 K CB -0.387 32.190 32.500 0.127 0.000 0.850 224 K HN 0.367 nan 8.250 nan 0.000 0.521 225 F N 2.539 122.643 119.950 0.256 0.000 2.602 225 F HA -0.029 4.498 4.527 -0.000 0.000 0.385 225 F C -0.017 175.988 175.800 0.342 0.000 1.063 225 F CA 0.370 58.593 58.000 0.371 0.000 1.233 225 F CB 0.230 39.472 39.000 0.403 0.000 1.067 225 F HN 0.121 nan 8.300 nan 0.000 0.564 226 H N 4.916 123.650 119.070 -0.561 0.000 3.188 226 H HA 0.436 4.992 4.556 -0.000 0.000 0.325 226 H C -1.940 173.057 175.328 -0.551 0.000 1.033 226 H CA -0.881 54.883 56.048 -0.473 0.000 1.443 226 H CB 0.877 30.519 29.762 -0.199 0.000 1.968 226 H HN 0.449 nan 8.280 nan 0.000 0.449 227 V N 6.095 125.710 119.914 -0.499 0.000 2.384 227 V HA 0.350 4.469 4.120 -0.000 0.000 0.287 227 V C 0.069 175.872 176.094 -0.485 0.000 1.020 227 V CA -0.820 61.110 62.300 -0.617 0.000 0.850 227 V CB 1.504 32.892 31.823 -0.724 0.000 0.987 227 V HN 0.746 nan 8.190 nan 0.000 0.436 228 N N 3.496 121.861 118.700 -0.558 0.000 2.392 228 N HA 0.527 5.267 4.740 -0.000 0.000 0.283 228 N C -1.360 174.030 175.510 -0.200 0.000 1.003 228 N CA -0.211 52.629 53.050 -0.351 0.000 0.892 228 N CB 2.261 40.533 38.487 -0.359 0.000 1.193 228 N HN 0.386 nan 8.380 nan 0.000 0.487 229 V N 3.765 123.593 119.914 -0.145 0.000 2.378 229 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 229 V C -0.885 175.227 176.094 0.030 0.000 1.016 229 V CA -0.741 61.603 62.300 0.072 0.000 0.840 229 V CB 0.667 32.560 31.823 0.117 0.000 0.994 229 V HN 0.542 nan 8.190 nan 0.000 0.431 230 W N 3.074 124.435 121.300 0.103 0.000 2.332 230 W HA 0.481 5.140 4.660 -0.000 0.000 0.306 230 W C 1.363 177.997 176.519 0.191 0.000 1.149 230 W CA -0.742 56.668 57.345 0.108 0.000 1.271 230 W CB 0.929 30.435 29.460 0.077 0.000 1.243 230 W HN 0.688 nan 8.180 nan 0.000 0.459 231 T N 0.532 115.261 114.554 0.291 0.000 3.107 231 T HA 0.217 4.567 4.350 -0.000 0.000 0.249 231 T C 1.235 176.127 174.700 0.320 0.000 1.096 231 T CA -0.163 62.080 62.100 0.238 0.000 1.012 231 T CB 0.108 68.978 68.868 0.003 0.000 0.977 231 T HN 0.492 nan 8.240 nan 0.000 0.527 232 R N 1.806 122.511 120.500 0.343 0.000 3.793 232 R HA -0.212 4.128 4.340 -0.000 0.000 0.464 232 R C 0.447 176.909 176.300 0.269 0.000 0.241 232 R CA 2.005 58.297 56.100 0.320 0.000 1.464 232 R CB -1.641 28.883 30.300 0.372 0.000 0.954 232 R HN 0.628 nan 8.270 nan 0.000 0.583 233 D N 1.279 121.897 120.400 0.363 0.000 2.358 233 D HA 0.296 4.936 4.640 -0.000 0.000 0.224 233 D C -0.060 176.373 176.300 0.221 0.000 1.123 233 D CA 0.457 54.630 54.000 0.289 0.000 0.833 233 D CB -0.096 40.882 40.800 0.297 0.000 0.946 233 D HN 0.672 nan 8.370 nan 0.000 0.505 234 A N 2.248 125.047 122.820 -0.035 0.000 2.546 234 A HA 0.234 4.554 4.320 -0.000 0.000 0.243 234 A C -1.076 176.231 177.584 -0.461 0.000 1.063 234 A CA -0.753 50.776 52.037 -0.846 0.000 0.757 234 A CB 0.419 18.741 19.000 -1.129 0.000 0.991 234 A HN 0.115 nan 8.150 nan 0.000 0.503 235 P HA 0.088 nan 4.420 nan 0.000 0.236 235 P C -0.368 176.456 177.300 -0.793 0.000 1.177 235 P CA 0.883 63.619 63.100 -0.607 0.000 0.773 235 P CB 0.019 31.268 31.700 -0.752 0.000 0.878 236 F N -1.593 118.281 119.950 -0.126 0.000 2.613 236 F HA 0.503 5.030 4.527 -0.000 0.000 0.310 236 F C -0.475 175.161 175.800 -0.272 0.000 1.085 236 F CA -1.378 56.580 58.000 -0.071 0.000 0.945 236 F CB 1.868 40.963 39.000 0.159 0.000 1.298 236 F HN -0.418 nan 8.300 nan 0.000 0.455 237 V N 1.047 120.877 119.914 -0.141 0.000 2.709 237 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 237 V C -0.647 175.010 176.094 -0.728 0.000 1.062 237 V CA -0.313 61.701 62.300 -0.478 0.000 0.901 237 V CB 1.847 33.503 31.823 -0.278 0.000 1.003 237 V HN 0.950 nan 8.190 nan 0.000 0.425 238 G N 6.489 114.507 108.800 -1.304 0.000 2.379 238 G HA2 0.657 4.617 3.960 -0.000 0.000 0.327 238 G HA3 0.657 4.617 3.960 -0.000 0.000 0.327 238 G C -1.021 173.544 174.900 -0.559 0.000 1.145 238 G CA -0.557 43.910 45.100 -1.055 0.000 0.905 238 G HN 0.572 nan 8.290 nan 0.000 0.466 239 I N 1.182 121.558 120.570 -0.324 0.000 2.406 239 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 239 I C -1.017 174.986 176.117 -0.190 0.000 0.999 239 I CA -1.059 60.087 61.300 -0.256 0.000 1.124 239 I CB 1.422 39.240 38.000 -0.304 0.000 1.289 239 I HN 0.723 nan 8.210 nan 0.000 0.441 240 W N 5.841 126.689 121.300 -0.753 0.000 3.296 240 W HA 0.601 5.261 4.660 -0.000 0.000 0.314 240 W C -1.367 174.323 176.519 -1.380 0.000 1.238 240 W CA -0.287 56.398 57.345 -1.100 0.000 1.193 240 W CB 1.743 30.860 29.460 -0.573 0.000 1.383 240 W HN 0.532 nan 8.180 nan 0.000 0.545 241 S N 2.430 116.605 115.700 -2.541 0.000 2.651 241 S HA 0.441 4.911 4.470 -0.000 0.000 0.279 241 S C -1.114 172.218 174.600 -2.113 0.000 1.148 241 S CA -0.587 56.243 58.200 -2.284 0.000 0.837 241 S CB 1.601 63.856 63.200 -1.575 0.000 1.138 241 S HN 0.570 nan 8.310 nan 0.000 0.478 242 Q N 1.160 120.069 119.800 -1.485 0.000 2.392 242 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 242 Q C -1.714 174.156 176.000 -0.217 0.000 1.003 242 Q CA 0.562 55.972 55.803 -0.654 0.000 0.888 242 Q CB 0.394 29.026 28.738 -0.176 0.000 1.260 242 Q HN 0.595 nan 8.270 nan 0.000 0.435 243 Y N 3.347 123.574 120.300 -0.121 0.000 2.521 243 Y HA 0.341 4.891 4.550 -0.000 0.000 0.332 243 Y C -2.069 173.861 175.900 0.050 0.000 1.121 243 Y CA -1.482 56.603 58.100 -0.024 0.000 1.037 243 Y CB 1.839 40.301 38.460 0.004 0.000 1.330 243 Y HN 0.663 nan 8.280 nan 0.000 0.452 244 P HA 0.041 nan 4.420 nan 0.000 0.231 244 P C -0.768 176.264 177.300 -0.447 0.000 1.168 244 P CA 0.727 63.260 63.100 -0.944 0.000 0.779 244 P CB 0.404 31.747 31.700 -0.594 0.000 0.844 245 K N 1.461 121.755 120.400 -0.177 0.000 2.310 245 K HA 0.254 4.574 4.320 -0.000 0.000 0.290 245 K C 0.571 177.145 176.600 -0.044 0.000 1.077 245 K CA -0.017 56.228 56.287 -0.069 0.000 0.922 245 K CB 0.487 32.999 32.500 0.019 0.000 1.057 245 K HN 0.175 nan 8.250 nan 0.000 0.479 246 T N -0.626 113.901 114.554 -0.045 0.000 2.945 246 T HA 0.462 4.812 4.350 -0.000 0.000 0.286 246 T C -0.420 174.290 174.700 0.017 0.000 1.025 246 T CA -0.840 61.232 62.100 -0.046 0.000 1.039 246 T CB 2.062 70.905 68.868 -0.042 0.000 1.068 246 T HN 0.381 nan 8.240 nan 0.000 0.497 247 D N -0.539 119.852 120.400 -0.014 0.000 2.677 247 D HA 0.281 4.921 4.640 -0.000 0.000 0.298 247 D C -1.026 175.282 176.300 0.014 0.000 1.250 247 D CA -0.664 53.393 54.000 0.095 0.000 0.888 247 D CB 1.740 42.719 40.800 0.299 0.000 1.397 247 D HN 0.502 nan 8.370 nan 0.000 0.461 248 N N 1.334 120.118 118.700 0.139 0.000 3.188 248 N HA 0.209 4.949 4.740 -0.000 0.000 0.279 248 N C -0.911 174.668 175.510 0.116 0.000 1.213 248 N CA 0.030 53.113 53.050 0.054 0.000 1.138 248 N CB -0.206 38.313 38.487 0.053 0.000 1.417 248 N HN 0.297 nan 8.380 nan 0.000 0.526 249 Y N -2.398 117.800 120.300 -0.169 0.000 2.689 249 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 249 Y C -1.579 174.200 175.900 -0.202 0.000 1.208 249 Y CA -1.260 56.757 58.100 -0.140 0.000 1.055 249 Y CB 1.011 39.337 38.460 -0.224 0.000 1.304 249 Y HN -0.136 nan 8.280 nan 0.000 0.455 250 V N 0.976 120.814 119.914 -0.127 0.000 3.012 250 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 250 V C -1.315 174.801 176.094 0.036 0.000 1.166 250 V CA -0.825 61.304 62.300 -0.286 0.000 0.974 250 V CB 1.806 33.581 31.823 -0.079 0.000 1.040 250 V HN 1.160 nan 8.190 nan 0.000 0.428 251 C N 6.156 125.399 119.300 -0.094 0.000 2.358 251 C HA 0.668 5.127 4.460 -0.000 0.000 0.342 251 C C -0.023 174.922 174.990 -0.075 0.000 1.234 251 C CA -0.621 58.397 59.018 -0.000 0.000 1.969 251 C CB 0.459 28.226 27.740 0.044 0.000 2.346 251 C HN 0.679 nan 8.230 nan 0.000 0.525 252 I N 2.704 123.277 120.570 0.006 0.000 2.411 252 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 252 I C -0.353 175.662 176.117 -0.169 0.000 1.012 252 I CA 0.028 61.294 61.300 -0.057 0.000 1.119 252 I CB 0.941 39.027 38.000 0.143 0.000 1.261 252 I HN 0.703 nan 8.210 nan 0.000 0.448 253 E N 7.912 127.881 120.200 -0.385 0.000 2.183 253 E HA 0.322 4.672 4.350 -0.000 0.000 0.250 253 E C -2.582 173.626 176.600 -0.655 0.000 0.901 253 E CA -1.929 54.196 56.400 -0.457 0.000 0.741 253 E CB 1.169 30.579 29.700 -0.484 0.000 1.182 253 E HN 0.251 nan 8.360 nan 0.000 0.425 254 P HA 0.082 nan 4.420 nan 0.000 0.276 254 P C -1.098 176.142 177.300 -0.101 0.000 1.235 254 P CA -0.270 62.558 63.100 -0.453 0.000 0.772 254 P CB 0.456 31.859 31.700 -0.495 0.000 0.871 255 W N 3.345 124.443 121.300 -0.336 0.000 2.739 255 W HA 0.288 4.948 4.660 -0.000 0.000 0.331 255 W C -0.657 175.738 176.519 -0.206 0.000 1.049 255 W CA -0.525 56.782 57.345 -0.064 0.000 1.234 255 W CB 1.296 30.786 29.460 0.051 0.000 1.404 255 W HN 0.480 nan 8.180 nan 0.000 0.477 256 W N 3.718 125.268 121.300 0.417 0.000 1.843 256 W HA 0.478 5.137 4.660 -0.000 0.000 0.309 256 W C 0.353 176.920 176.519 0.080 0.000 0.773 256 W CA -0.644 56.868 57.345 0.278 0.000 2.405 256 W CB 0.835 30.503 29.460 0.346 0.000 2.324 256 W HN 0.527 nan 8.180 nan 0.000 0.517 257 G N 0.715 109.678 108.800 0.272 0.000 2.328 257 G HA2 0.411 4.371 3.960 -0.000 0.000 0.299 257 G HA3 0.411 4.371 3.960 -0.000 0.000 0.299 257 G C -2.255 172.568 174.900 -0.127 0.000 1.435 257 G CA -0.849 44.247 45.100 -0.007 0.000 0.865 257 G HN 0.107 nan 8.290 nan 0.000 0.601 258 I N -0.325 120.064 120.570 -0.301 0.000 2.984 258 I HA 0.678 4.848 4.170 -0.000 0.000 0.303 258 I C 0.486 176.381 176.117 -0.370 0.000 1.381 258 I CA -0.828 60.186 61.300 -0.477 0.000 0.988 258 I CB 1.955 39.607 38.000 -0.580 0.000 1.307 258 I HN 1.358 nan 8.210 nan 0.000 0.460 259 A N 3.304 125.888 122.820 -0.392 0.000 2.492 259 A HA 0.137 4.456 4.320 -0.000 0.000 0.236 259 A C -0.400 177.103 177.584 -0.135 0.000 1.078 259 A CA 0.124 52.005 52.037 -0.259 0.000 0.773 259 A CB -0.121 18.742 19.000 -0.227 0.000 1.023 259 A HN 0.698 nan 8.150 nan 0.000 0.504 260 D N 0.596 120.933 120.400 -0.104 0.000 2.506 260 D HA 0.128 4.768 4.640 -0.000 0.000 0.234 260 D C 0.675 176.960 176.300 -0.025 0.000 1.143 260 D CA 0.808 54.778 54.000 -0.050 0.000 0.871 260 D CB 0.286 41.063 40.800 -0.038 0.000 1.190 260 D HN 0.428 nan 8.370 nan 0.000 0.459 261 R N 1.377 121.864 120.500 -0.023 0.000 2.641 261 R HA 0.020 4.359 4.340 -0.000 0.000 0.269 261 R C 1.283 177.578 176.300 -0.009 0.000 1.074 261 R CA -0.431 55.656 56.100 -0.021 0.000 1.133 261 R CB 0.440 30.648 30.300 -0.153 0.000 1.029 261 R HN 0.476 nan 8.270 nan 0.000 0.488 262 D N 0.895 121.309 120.400 0.024 0.000 2.190 262 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 262 D C 0.576 176.878 176.300 0.003 0.000 0.992 262 D CA 1.442 55.454 54.000 0.020 0.000 0.854 262 D CB -0.263 40.560 40.800 0.039 0.000 0.936 262 D HN 0.631 nan 8.370 nan 0.000 0.462 263 D N -0.180 120.209 120.400 -0.018 0.000 2.388 263 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 263 D C 0.259 176.537 176.300 -0.037 0.000 1.133 263 D CA -0.469 53.513 54.000 -0.029 0.000 0.831 263 D CB -0.473 40.301 40.800 -0.044 0.000 0.962 263 D HN 0.327 nan 8.370 nan 0.000 0.502 264 A N 1.420 124.222 122.820 -0.030 0.000 2.531 264 A HA 0.196 4.516 4.320 -0.000 0.000 0.236 264 A C 1.117 178.713 177.584 0.020 0.000 1.062 264 A CA 0.111 52.142 52.037 -0.010 0.000 0.760 264 A CB 0.340 19.339 19.000 -0.001 0.000 0.995 264 A HN 0.282 nan 8.150 nan 0.000 0.501 265 D N 0.955 121.385 120.400 0.050 0.000 2.355 265 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 265 D C 1.148 177.493 176.300 0.075 0.000 1.004 265 D CA 1.058 55.101 54.000 0.071 0.000 0.880 265 D CB -0.185 40.683 40.800 0.115 0.000 0.911 265 D HN 1.390 nan 8.370 nan 0.000 0.528 266 G N 0.193 109.039 108.800 0.076 0.000 2.217 266 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 266 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 266 G C -0.088 174.881 174.900 0.114 0.000 0.990 266 G CA 0.138 45.292 45.100 0.089 0.000 0.627 266 G HN 0.566 nan 8.290 nan 0.000 0.522 267 D N 0.822 121.266 120.400 0.073 0.000 2.339 267 D HA 0.330 4.970 4.640 -0.000 0.000 0.256 267 D C 1.667 177.981 176.300 0.023 0.000 1.214 267 D CA -0.417 53.584 54.000 0.002 0.000 0.877 267 D CB 0.922 41.564 40.800 -0.263 0.000 1.111 267 D HN 0.098 nan 8.370 nan 0.000 0.478 268 L N 4.674 125.971 121.223 0.124 0.000 2.081 268 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 268 L C 1.755 178.649 176.870 0.040 0.000 1.080 268 L CA 1.849 56.707 54.840 0.030 0.000 0.754 268 L CB -0.259 41.806 42.059 0.011 0.000 0.893 268 L HN 0.518 nan 8.230 nan 0.000 0.433 269 E N -1.679 118.569 120.200 0.080 0.000 2.338 269 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 269 E C 1.244 177.955 176.600 0.186 0.000 1.007 269 E CA 1.078 57.557 56.400 0.132 0.000 0.849 269 E CB -0.123 29.621 29.700 0.073 0.000 0.774 269 E HN 0.753 nan 8.360 nan 0.000 0.506 270 H N -0.306 118.826 119.070 0.103 0.000 2.652 270 H HA 0.146 4.702 4.556 -0.000 0.000 0.274 270 H C 0.378 175.735 175.328 0.049 0.000 1.021 270 H CA -0.406 55.680 56.048 0.064 0.000 1.187 270 H CB 0.503 30.289 29.762 0.040 0.000 1.505 270 H HN -0.157 nan 8.280 nan 0.000 0.530 271 K N 2.079 122.557 120.400 0.130 0.000 2.402 271 K HA -0.062 4.258 4.320 -0.000 0.000 0.285 271 K C -0.611 176.021 176.600 0.052 0.000 1.054 271 K CA -0.300 56.020 56.287 0.054 0.000 1.001 271 K CB 0.091 32.564 32.500 -0.045 0.000 0.946 271 K HN 0.154 nan 8.250 nan 0.000 0.473 272 Y N 4.842 125.109 120.300 -0.054 0.000 2.811 272 Y HA 0.068 4.618 4.550 -0.000 0.000 0.334 272 Y C 0.694 176.581 175.900 -0.022 0.000 1.247 272 Y CA 1.978 60.040 58.100 -0.062 0.000 1.526 272 Y CB 0.111 38.473 38.460 -0.165 0.000 1.284 272 Y HN 0.975 nan 8.280 nan 0.000 0.586 276 H N 0.827 119.719 119.070 -0.297 0.000 2.551 276 H HA 0.574 5.130 4.556 -0.000 0.000 0.321 276 H C -1.119 174.188 175.328 -0.034 0.000 1.028 276 H CA -0.483 55.476 56.048 -0.148 0.000 1.215 276 H CB 1.185 30.899 29.762 -0.081 0.000 1.414 276 H HN 0.343 nan 8.280 nan 0.000 0.480 277 L N 3.638 124.912 121.223 0.086 0.000 2.342 277 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 277 L C -0.527 176.413 176.870 0.118 0.000 0.997 277 L CA -0.568 54.365 54.840 0.155 0.000 0.838 277 L CB 0.712 42.929 42.059 0.263 0.000 1.224 277 L HN 0.475 nan 8.230 nan 0.000 0.416 278 K N 5.199 125.673 120.400 0.122 0.000 2.319 278 K HA 0.237 4.557 4.320 -0.000 0.000 0.265 278 K C -2.308 174.352 176.600 0.101 0.000 1.000 278 K CA -1.467 54.883 56.287 0.106 0.000 0.943 278 K CB -0.009 32.548 32.500 0.095 0.000 0.950 278 K HN 0.415 nan 8.250 nan 0.000 0.485 279 P HA -0.108 nan 4.420 nan 0.000 0.262 279 P C 0.590 177.940 177.300 0.082 0.000 1.182 279 P CA 1.044 64.200 63.100 0.093 0.000 0.761 279 P CB 0.395 32.147 31.700 0.087 0.000 0.795 280 G N 1.596 110.445 108.800 0.082 0.000 2.245 280 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 280 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 280 G C 0.294 175.240 174.900 0.076 0.000 0.985 280 G CA 0.023 45.166 45.100 0.072 0.000 0.625 280 G HN 0.484 nan 8.290 nan 0.000 0.536 281 K N 0.841 121.295 120.400 0.090 0.000 2.107 281 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 281 K C 0.143 176.814 176.600 0.119 0.000 1.012 281 K CA -0.402 55.945 56.287 0.100 0.000 0.920 281 K CB 1.282 33.851 32.500 0.115 0.000 1.033 281 K HN 0.505 nan 8.250 nan 0.000 0.478 282 E N 1.085 121.358 120.200 0.122 0.000 2.187 282 E HA 0.262 4.612 4.350 -0.000 0.000 0.268 282 E C -1.511 175.211 176.600 0.204 0.000 0.896 282 E CA -0.599 55.886 56.400 0.140 0.000 0.766 282 E CB 0.940 30.690 29.700 0.084 0.000 1.142 282 E HN 0.355 nan 8.360 nan 0.000 0.408 283 F N 3.342 123.351 119.950 0.099 0.000 2.421 283 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 283 F C -0.692 175.160 175.800 0.087 0.000 1.105 283 F CA -0.299 57.783 58.000 0.137 0.000 1.049 283 F CB 1.281 40.468 39.000 0.313 0.000 1.139 283 F HN 0.414 nan 8.300 nan 0.000 0.479 284 Q N 4.817 124.248 119.800 -0.614 0.000 2.337 284 Q HA 0.789 5.129 4.340 -0.000 0.000 0.270 284 Q C -1.348 174.169 176.000 -0.805 0.000 1.043 284 Q CA -1.141 54.376 55.803 -0.477 0.000 0.794 284 Q CB 2.278 30.869 28.738 -0.245 0.000 1.281 284 Q HN 0.881 nan 8.270 nan 0.000 0.446 285 A N 1.118 123.606 122.820 -0.553 0.000 2.567 285 A HA 1.042 5.362 4.320 -0.000 0.000 0.289 285 A C -0.812 176.489 177.584 -0.473 0.000 1.177 285 A CA -0.117 51.518 52.037 -0.670 0.000 0.694 285 A CB 1.984 20.207 19.000 -1.295 0.000 1.292 285 A HN 0.821 nan 8.150 nan 0.000 0.425 286 G N -1.835 106.685 108.800 -0.468 0.000 2.320 286 G HA2 0.645 4.604 3.960 -0.000 0.000 0.297 286 G HA3 0.645 4.604 3.960 -0.000 0.000 0.297 286 G C -1.207 173.889 174.900 0.327 0.000 1.344 286 G CA 0.116 45.052 45.100 -0.273 0.000 0.851 286 G HN 2.126 nan 8.290 nan 0.000 0.567 287 F N -1.604 118.399 119.950 0.087 0.000 2.685 287 F HA 0.932 5.458 4.527 -0.000 0.000 0.315 287 F C -0.198 175.679 175.800 0.128 0.000 1.126 287 F CA -1.104 57.035 58.000 0.230 0.000 0.950 287 F CB 1.300 40.523 39.000 0.373 0.000 1.360 287 F HN 0.657 nan 8.300 nan 0.000 0.469 291 Y N 1.148 121.218 120.300 -0.383 0.000 2.425 291 Y HA 0.753 5.303 4.550 -0.000 0.000 0.344 291 Y C 0.266 175.924 175.900 -0.402 0.000 0.969 291 Y CA -0.900 56.779 58.100 -0.702 0.000 1.052 291 Y CB 1.828 39.464 38.460 -1.375 0.000 1.215 291 Y HN 0.880 nan 8.280 nan 0.000 0.451 292 H N 1.345 120.327 119.070 -0.147 0.000 2.667 292 H HA 0.465 5.021 4.556 -0.000 0.000 0.353 292 H C -0.784 174.835 175.328 0.484 0.000 1.072 292 H CA -0.514 55.627 56.048 0.154 0.000 1.214 292 H CB 2.030 31.846 29.762 0.090 0.000 1.600 292 H HN 0.768 nan 8.280 nan 0.000 0.527 293 S N 1.444 117.432 115.700 0.480 0.000 2.596 293 S HA -0.043 4.427 4.470 -0.000 0.000 0.260 293 S C 1.722 176.666 174.600 0.574 0.000 1.336 293 S CA 0.298 58.818 58.200 0.532 0.000 0.993 293 S CB 0.769 64.132 63.200 0.272 0.000 0.923 293 S HN 0.806 nan 8.310 nan 0.000 0.567 294 T N -1.194 113.632 114.554 0.454 0.000 2.929 294 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 294 T C 0.907 175.777 174.700 0.284 0.000 1.085 294 T CA 1.324 63.653 62.100 0.382 0.000 1.125 294 T CB -0.725 68.315 68.868 0.287 0.000 0.874 294 T HN 0.753 nan 8.240 nan 0.000 0.494 295 T N -1.155 113.549 114.554 0.251 0.000 2.905 295 T HA 0.520 4.869 4.350 -0.000 0.000 0.283 295 T C -0.943 173.895 174.700 0.230 0.000 1.031 295 T CA -1.045 61.168 62.100 0.189 0.000 1.002 295 T CB 1.193 70.123 68.868 0.103 0.000 1.200 295 T HN -0.060 nan 8.240 nan 0.000 0.560 296 D N 1.647 122.150 120.400 0.170 0.000 2.443 296 D HA 0.129 4.769 4.640 -0.000 0.000 0.239 296 D C 0.222 176.525 176.300 0.005 0.000 1.136 296 D CA 0.114 54.204 54.000 0.150 0.000 0.879 296 D CB 0.457 41.305 40.800 0.080 0.000 1.195 296 D HN 0.428 nan 8.370 nan 0.000 0.443 297 E N 1.519 121.664 120.200 -0.092 0.000 1.979 297 E HA 0.195 4.544 4.350 -0.000 0.000 0.285 297 E C -0.210 176.107 176.600 -0.472 0.000 1.188 297 E CA -0.266 56.016 56.400 -0.197 0.000 1.214 297 E CB -0.013 29.585 29.700 -0.170 0.000 1.210 297 E HN 0.254 nan 8.360 nan 0.000 0.477 298 V N -1.885 117.734 119.914 -0.491 0.000 3.159 298 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 298 V C -0.195 175.714 176.094 -0.308 0.000 1.190 298 V CA -1.510 60.495 62.300 -0.492 0.000 1.037 298 V CB 1.984 33.703 31.823 -0.173 0.000 1.060 298 V HN 0.105 nan 8.190 nan 0.000 0.437 299 K N 2.522 122.857 120.400 -0.109 0.000 2.412 299 K HA 0.330 4.649 4.320 -0.000 0.000 0.281 299 K C -0.320 176.302 176.600 0.037 0.000 1.027 299 K CA -0.309 56.026 56.287 0.080 0.000 0.989 299 K CB 0.602 33.155 32.500 0.088 0.000 0.935 299 K HN 0.511 nan 8.250 nan 0.000 0.475 300 L N 0.000 121.258 121.223 0.058 0.000 2.949 300 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 300 L CA 0.000 54.863 54.840 0.039 0.000 0.813 300 L CB 0.000 42.087 42.059 0.047 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502