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 3lb8_1_B DATA FIRST_RESID 2 DATA SEQUENCE NANDNVVIVG TGLAGVEVAF GLRASGWEGN IRLVGDATVI PHHLPPLSKA DATA SEQUENCE YLAGKATAES LYLRTPDAYA AQNIQLLGGT QVTAINRDRQ QVILSDGRAL DATA SEQUENCE DYDRLVLATG GRPRPLPVAS GAVGKANNFR YLRTLEDAEC IRRQLIADNR DATA SEQUENCE LVVIGGGYIG LEVAATAIKA NMHVTLLDTA ARVLERVTAP PVSAFYEHLH DATA SEQUENCE REAGVDIRTG TQVCGFEMST DQQKVTAVLC EDGTRLPADL VIAGIGLIPN DATA SEQUENCE CELASAAGLQ VDNGIVINEH MQTSDPLIMA VGDCARFHSQ LYDRWVRIES DATA SEQUENCE VPNALEQARK IAAILCGKVP RDEAAPWFWS DQYEIGLKMV GLSEGYDRII DATA SEQUENCE VRGSLAQPDF SVFYLQGDRV LAVDTVNRPV EFNQSKQIIT DRLPVEPNLL DATA SEQUENCE GDESVPLKEI IAAAKAE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.192 175.510 -0.529 0.000 1.280 2 N CA 0.000 52.715 53.050 -0.559 0.000 0.885 2 N CB 0.000 38.284 38.487 -0.339 0.000 1.341 3 A N 1.673 124.306 122.820 -0.310 0.000 1.969 3 A HA -0.339 3.976 4.320 -0.008 0.000 0.223 3 A C 1.438 178.936 177.584 -0.143 0.000 1.218 3 A CA 2.682 54.598 52.037 -0.202 0.000 0.667 3 A CB -0.833 18.090 19.000 -0.129 0.000 0.826 3 A HN 0.781 nan 8.150 nan 0.000 0.472 4 N N 0.113 118.737 118.700 -0.127 0.000 2.336 4 N HA 0.046 4.781 4.740 -0.008 0.000 0.177 4 N C -0.348 175.155 175.510 -0.012 0.000 1.018 4 N CA 0.562 53.578 53.050 -0.057 0.000 0.878 4 N CB -0.224 38.236 38.487 -0.044 0.000 0.997 4 N HN 0.362 nan 8.380 nan 0.000 0.433 5 D N 1.947 122.326 120.400 -0.035 0.000 2.472 5 D HA 0.024 4.659 4.640 -0.008 0.000 0.248 5 D C -0.320 176.174 176.300 0.323 0.000 1.174 5 D CA 0.555 54.635 54.000 0.134 0.000 0.883 5 D CB 0.128 41.014 40.800 0.144 0.000 1.149 5 D HN 0.110 nan 8.370 nan 0.000 0.488 6 N N 1.362 120.234 118.700 0.286 0.000 2.400 6 N HA 0.287 5.022 4.740 -0.008 0.000 0.288 6 N C -0.727 174.939 175.510 0.262 0.000 1.024 6 N CA -0.487 52.725 53.050 0.270 0.000 0.894 6 N CB 2.646 41.230 38.487 0.163 0.000 1.173 6 N HN 0.135 nan 8.380 nan 0.000 0.487 7 V N 2.816 122.832 119.914 0.171 0.000 2.495 7 V HA 0.482 4.597 4.120 -0.008 0.000 0.298 7 V C -0.788 175.282 176.094 -0.040 0.000 1.031 7 V CA -0.492 61.794 62.300 -0.024 0.000 0.871 7 V CB 1.644 33.247 31.823 -0.366 0.000 0.988 7 V HN 0.292 nan 8.190 nan 0.000 0.432 8 V N 8.000 127.882 119.914 -0.053 0.000 2.417 8 V HA 0.542 4.657 4.120 -0.008 0.000 0.291 8 V C -0.168 175.851 176.094 -0.126 0.000 1.024 8 V CA -0.432 61.831 62.300 -0.061 0.000 0.861 8 V CB 1.697 33.511 31.823 -0.015 0.000 0.985 8 V HN 0.767 nan 8.190 nan 0.000 0.436 9 I N 5.124 125.633 120.570 -0.101 0.000 2.354 9 I HA 0.383 4.548 4.170 -0.008 0.000 0.286 9 I C -0.439 175.633 176.117 -0.076 0.000 1.007 9 I CA -0.767 60.471 61.300 -0.103 0.000 1.167 9 I CB 1.834 39.777 38.000 -0.096 0.000 1.320 9 I HN 0.254 nan 8.210 nan 0.000 0.458 10 V N 5.740 125.604 119.914 -0.083 0.000 2.368 10 V HA 0.758 4.873 4.120 -0.008 0.000 0.266 10 V C 0.601 176.663 176.094 -0.054 0.000 1.045 10 V CA -0.287 61.975 62.300 -0.062 0.000 0.899 10 V CB 0.377 32.160 31.823 -0.066 0.000 1.006 10 V HN 1.059 nan 8.190 nan 0.000 0.470 11 G N 3.325 112.099 108.800 -0.043 0.000 3.101 11 G HA2 0.057 4.012 3.960 -0.008 0.000 0.672 11 G HA3 0.057 4.012 3.960 -0.008 0.000 0.672 11 G C -0.192 174.688 174.900 -0.033 0.000 1.331 11 G CA -0.331 44.744 45.100 -0.041 0.000 0.925 11 G HN 1.018 nan 8.290 nan 0.000 0.596 12 T N 0.157 114.692 114.554 -0.031 0.000 3.275 12 T HA 0.640 4.985 4.350 -0.008 0.000 0.265 12 T C 1.213 175.885 174.700 -0.046 0.000 0.978 12 T CA 0.776 62.866 62.100 -0.017 0.000 0.923 12 T CB 0.778 69.640 68.868 -0.010 0.000 1.126 12 T HN 1.553 nan 8.240 nan 0.000 0.538 13 G N 0.437 109.197 108.800 -0.066 0.000 2.510 13 G HA2 0.516 4.471 3.960 -0.008 0.000 0.280 13 G HA3 0.516 4.471 3.960 -0.008 0.000 0.280 13 G C 0.858 175.702 174.900 -0.093 0.000 1.386 13 G CA -0.862 44.173 45.100 -0.108 0.000 1.047 13 G HN 0.353 nan 8.290 nan 0.000 0.527 14 L N -0.232 120.926 121.223 -0.109 0.000 1.971 14 L HA -0.194 4.141 4.340 -0.008 0.000 0.215 14 L C 3.245 180.082 176.870 -0.055 0.000 1.072 14 L CA 2.263 57.053 54.840 -0.084 0.000 0.758 14 L CB -0.561 41.460 42.059 -0.064 0.000 0.889 14 L HN 0.604 nan 8.230 nan 0.000 0.433 15 A N -0.103 122.681 122.820 -0.059 0.000 1.869 15 A HA -0.253 4.062 4.320 -0.008 0.000 0.218 15 A C 2.295 179.853 177.584 -0.042 0.000 1.203 15 A CA 2.172 54.176 52.037 -0.055 0.000 0.638 15 A CB -1.631 17.331 19.000 -0.063 0.000 0.831 15 A HN 0.576 nan 8.150 nan 0.000 0.450 16 G N -0.867 107.909 108.800 -0.039 0.000 2.476 16 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.218 16 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.218 16 G C 1.683 176.589 174.900 0.011 0.000 1.164 16 G CA 2.030 47.114 45.100 -0.027 0.000 0.768 16 G HN 1.171 nan 8.290 nan 0.000 0.560 17 V N -0.218 119.730 119.914 0.056 0.000 2.719 17 V HA 0.074 4.189 4.120 -0.008 0.000 0.252 17 V C 2.391 178.600 176.094 0.192 0.000 1.065 17 V CA 2.486 64.889 62.300 0.171 0.000 1.086 17 V CB 0.069 32.039 31.823 0.245 0.000 0.700 17 V HN 0.302 nan 8.190 nan 0.000 0.467 18 E N 0.571 120.811 120.200 0.066 0.000 2.072 18 E HA -0.117 4.228 4.350 -0.008 0.000 0.191 18 E C 2.050 178.675 176.600 0.041 0.000 0.985 18 E CA 1.917 58.343 56.400 0.044 0.000 0.801 18 E CB -0.545 29.151 29.700 -0.007 0.000 0.750 18 E HN 0.506 nan 8.360 nan 0.000 0.452 19 V N 0.727 120.638 119.914 -0.005 0.000 2.343 19 V HA -0.274 3.841 4.120 -0.008 0.000 0.247 19 V C 2.284 178.333 176.094 -0.075 0.000 1.051 19 V CA 1.723 63.990 62.300 -0.056 0.000 1.036 19 V CB -0.969 30.799 31.823 -0.092 0.000 0.654 19 V HN 0.407 nan 8.190 nan 0.000 0.451 20 A N 0.044 122.830 122.820 -0.056 0.000 1.849 20 A HA -0.229 4.086 4.320 -0.008 0.000 0.217 20 A C 2.019 179.486 177.584 -0.195 0.000 1.202 20 A CA 2.259 54.204 52.037 -0.154 0.000 0.629 20 A CB -0.924 17.978 19.000 -0.162 0.000 0.834 20 A HN 0.460 nan 8.150 nan 0.000 0.447 21 F N 0.358 120.237 119.950 -0.118 0.000 2.186 21 F HA 0.010 4.532 4.527 -0.008 0.000 0.299 21 F C 2.671 178.431 175.800 -0.067 0.000 1.090 21 F CA 0.961 58.897 58.000 -0.107 0.000 1.307 21 F CB -0.887 38.028 39.000 -0.141 0.000 1.019 21 F HN 0.295 nan 8.300 nan 0.000 0.489 22 G N 0.254 109.116 108.800 0.104 0.000 2.440 22 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.218 22 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.218 22 G C 1.691 176.602 174.900 0.019 0.000 1.154 22 G CA 0.586 45.714 45.100 0.047 0.000 0.767 22 G HN 0.148 nan 8.290 nan 0.000 0.552 23 L N 0.381 121.582 121.223 -0.037 0.000 1.989 23 L HA -0.002 4.333 4.340 -0.008 0.000 0.211 23 L C 2.898 179.814 176.870 0.076 0.000 1.071 23 L CA 1.554 56.366 54.840 -0.046 0.000 0.749 23 L CB -0.996 40.907 42.059 -0.260 0.000 0.890 23 L HN 0.095 nan 8.230 nan 0.000 0.431 24 R N -0.366 120.155 120.500 0.035 0.000 2.091 24 R HA -0.079 4.256 4.340 -0.008 0.000 0.238 24 R C 2.199 178.544 176.300 0.076 0.000 1.136 24 R CA 1.523 57.662 56.100 0.065 0.000 0.959 24 R CB -0.946 29.343 30.300 -0.018 0.000 0.856 24 R HN 0.422 nan 8.270 nan 0.000 0.437 25 A N -0.734 122.129 122.820 0.072 0.000 1.972 25 A HA -0.085 4.230 4.320 -0.008 0.000 0.219 25 A C 1.839 179.461 177.584 0.063 0.000 1.169 25 A CA 1.819 53.895 52.037 0.067 0.000 0.635 25 A CB -0.345 18.693 19.000 0.065 0.000 0.810 25 A HN 0.304 nan 8.150 nan 0.000 0.446 26 S N -1.186 114.558 115.700 0.074 0.000 2.650 26 S HA 0.374 4.839 4.470 -0.008 0.000 0.219 26 S C 1.208 175.866 174.600 0.096 0.000 0.960 26 S CA 0.666 58.912 58.200 0.077 0.000 0.925 26 S CB -0.101 63.146 63.200 0.078 0.000 0.775 26 S HN 1.630 nan 8.310 nan 0.000 0.525 27 G N 1.402 110.263 108.800 0.101 0.000 2.132 27 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.228 27 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.228 27 G C -0.206 174.767 174.900 0.122 0.000 1.000 27 G CA -0.312 44.841 45.100 0.088 0.000 0.693 27 G HN 0.597 nan 8.290 nan 0.000 0.515 28 W N 1.303 122.595 121.300 -0.014 0.000 2.303 28 W HA 0.453 5.108 4.660 -0.008 0.000 0.318 28 W C 0.514 177.020 176.519 -0.021 0.000 1.362 28 W CA 0.223 57.558 57.345 -0.017 0.000 1.234 28 W CB 0.448 29.895 29.460 -0.022 0.000 1.248 28 W HN 0.414 nan 8.180 nan 0.000 0.546 29 E N 3.272 123.198 120.200 -0.456 0.000 2.415 29 E HA 0.082 4.427 4.350 -0.008 0.000 0.197 29 E C 1.435 177.833 176.600 -0.336 0.000 1.007 29 E CA -0.038 56.182 56.400 -0.301 0.000 0.890 29 E CB 0.390 29.942 29.700 -0.246 0.000 0.891 29 E HN 0.530 nan 8.360 nan 0.000 0.496 30 G N 1.122 109.472 108.800 -0.749 0.000 2.611 30 G HA2 0.032 3.987 3.960 -0.008 0.000 0.273 30 G HA3 0.032 3.987 3.960 -0.008 0.000 0.273 30 G C -0.010 175.038 174.900 0.247 0.000 1.305 30 G CA -0.527 44.433 45.100 -0.233 0.000 1.010 30 G HN 0.051 nan 8.290 nan 0.000 0.509 31 N N -1.189 117.666 118.700 0.258 0.000 2.444 31 N HA 0.301 5.036 4.740 -0.008 0.000 0.255 31 N C -0.652 175.015 175.510 0.262 0.000 1.255 31 N CA 0.251 53.427 53.050 0.210 0.000 0.933 31 N CB 0.970 39.534 38.487 0.128 0.000 1.143 31 N HN 0.200 nan 8.380 nan 0.000 0.453 32 I N 1.291 121.928 120.570 0.111 0.000 2.571 32 I HA 0.318 4.483 4.170 -0.008 0.000 0.289 32 I C -0.704 175.406 176.117 -0.011 0.000 1.115 32 I CA -0.531 60.771 61.300 0.003 0.000 1.045 32 I CB 2.095 40.048 38.000 -0.077 0.000 1.238 32 I HN 0.324 nan 8.210 nan 0.000 0.424 33 R N 6.110 126.596 120.500 -0.022 0.000 2.483 33 R HA 0.591 4.926 4.340 -0.008 0.000 0.303 33 R C -1.292 174.993 176.300 -0.024 0.000 0.987 33 R CA -0.683 55.410 56.100 -0.011 0.000 0.881 33 R CB 2.222 32.526 30.300 0.008 0.000 1.177 33 R HN 0.499 nan 8.270 nan 0.000 0.451 34 L N 3.958 125.175 121.223 -0.011 0.000 2.265 34 L HA 0.457 4.792 4.340 -0.008 0.000 0.288 34 L C -0.654 176.208 176.870 -0.013 0.000 1.058 34 L CA -0.772 54.065 54.840 -0.005 0.000 0.809 34 L CB 1.550 43.636 42.059 0.045 0.000 1.179 34 L HN 0.326 nan 8.230 nan 0.000 0.429 35 V N 3.124 123.025 119.914 -0.022 0.000 2.443 35 V HA 0.743 4.858 4.120 -0.008 0.000 0.293 35 V C 0.233 176.311 176.094 -0.026 0.000 1.021 35 V CA -0.497 61.789 62.300 -0.023 0.000 0.848 35 V CB 1.462 33.274 31.823 -0.019 0.000 0.998 35 V HN 0.862 nan 8.190 nan 0.000 0.424 36 G N 2.341 111.124 108.800 -0.028 0.000 2.667 36 G HA2 0.533 4.488 3.960 -0.008 0.000 0.298 36 G HA3 0.533 4.488 3.960 -0.008 0.000 0.298 36 G C 0.111 174.995 174.900 -0.026 0.000 1.377 36 G CA -0.286 44.797 45.100 -0.028 0.000 0.964 36 G HN 0.632 nan 8.290 nan 0.000 0.493 37 D N 0.638 121.024 120.400 -0.023 0.000 2.264 37 D HA 0.076 4.711 4.640 -0.008 0.000 0.208 37 D C 1.459 177.750 176.300 -0.016 0.000 0.966 37 D CA 0.765 54.753 54.000 -0.019 0.000 0.864 37 D CB -0.189 40.601 40.800 -0.017 0.000 0.933 37 D HN 0.587 nan 8.370 nan 0.000 0.499 38 A N 0.358 123.168 122.820 -0.016 0.000 2.445 38 A HA 0.406 4.721 4.320 -0.008 0.000 0.242 38 A C 1.483 179.058 177.584 -0.014 0.000 1.075 38 A CA 0.413 52.447 52.037 -0.005 0.000 0.777 38 A CB 0.345 19.349 19.000 0.006 0.000 1.013 38 A HN 0.318 nan 8.150 nan 0.000 0.493 39 T N -0.351 114.197 114.554 -0.010 0.000 3.039 39 T HA 0.159 4.504 4.350 -0.008 0.000 0.250 39 T C 0.910 175.592 174.700 -0.030 0.000 1.052 39 T CA 0.673 62.759 62.100 -0.023 0.000 1.125 39 T CB -1.348 67.509 68.868 -0.019 0.000 0.908 39 T HN 1.294 nan 8.240 nan 0.000 0.473 40 V N 1.202 121.112 119.914 -0.007 0.000 3.139 40 V HA 0.352 4.467 4.120 -0.008 0.000 0.307 40 V C 0.879 176.962 176.094 -0.018 0.000 1.095 40 V CA -1.565 60.731 62.300 -0.006 0.000 1.160 40 V CB -0.047 31.789 31.823 0.022 0.000 1.003 40 V HN 0.537 nan 8.190 nan 0.000 0.489 41 I N 3.385 123.918 120.570 -0.062 0.000 2.648 41 I HA 0.317 4.482 4.170 -0.008 0.000 0.284 41 I C -1.985 174.131 176.117 -0.001 0.000 1.153 41 I CA -1.797 59.416 61.300 -0.145 0.000 1.426 41 I CB 1.142 38.925 38.000 -0.362 0.000 1.381 41 I HN 0.620 nan 8.210 nan 0.000 0.571 42 P HA -0.018 nan 4.420 nan 0.000 0.260 42 P C -1.282 176.031 177.300 0.022 0.000 1.172 42 P CA 0.720 63.819 63.100 -0.001 0.000 0.760 42 P CB 0.143 31.869 31.700 0.043 0.000 0.773 43 H N 1.220 120.250 119.070 -0.066 0.000 2.907 43 H HA 0.421 4.973 4.556 -0.007 0.000 0.361 43 H C -0.295 174.943 175.328 -0.150 0.000 1.194 43 H CA -0.853 55.146 56.048 -0.083 0.000 1.152 43 H CB 0.814 30.572 29.762 -0.007 0.000 1.867 43 H HN 0.400 nan 8.280 nan 0.000 0.561 44 H N 0.530 119.640 119.070 0.066 0.000 2.679 44 H HA 0.051 4.602 4.556 -0.009 0.000 0.369 44 H C 0.464 175.809 175.328 0.029 0.000 1.178 44 H CA -0.207 55.846 56.048 0.008 0.000 1.419 44 H CB 1.867 31.663 29.762 0.056 0.000 1.458 44 H HN 0.325 nan 8.280 nan 0.000 0.605 45 L N 2.769 124.058 121.223 0.110 0.000 2.388 45 L HA 0.120 4.455 4.340 -0.008 0.000 0.209 45 L C -0.797 176.111 176.870 0.064 0.000 1.061 45 L CA 0.116 54.995 54.840 0.064 0.000 0.834 45 L CB -1.254 40.791 42.059 -0.024 0.000 1.029 45 L HN 0.430 nan 8.230 nan 0.000 0.473 46 P HA -0.154 nan 4.420 nan 0.000 0.215 46 P C -1.374 175.969 177.300 0.071 0.000 1.163 46 P CA 1.937 65.049 63.100 0.019 0.000 0.894 46 P CB -0.980 30.762 31.700 0.070 0.000 0.791 47 P HA -0.095 nan 4.420 nan 0.000 0.221 47 P C 1.150 178.540 177.300 0.150 0.000 1.145 47 P CA 1.016 64.194 63.100 0.130 0.000 0.795 47 P CB -0.592 31.186 31.700 0.130 0.000 0.775 48 L N -0.985 120.311 121.223 0.122 0.000 2.551 48 L HA -0.110 4.225 4.340 -0.008 0.000 0.230 48 L C 1.483 178.416 176.870 0.104 0.000 1.163 48 L CA 1.667 56.592 54.840 0.141 0.000 0.826 48 L CB -0.801 41.320 42.059 0.103 0.000 0.943 48 L HN 0.191 nan 8.230 nan 0.000 0.452 49 S N -3.520 112.221 115.700 0.068 0.000 2.787 49 S HA 0.222 4.687 4.470 -0.008 0.000 0.255 49 S C 0.747 175.359 174.600 0.019 0.000 1.051 49 S CA -0.719 57.499 58.200 0.029 0.000 1.124 49 S CB 0.700 63.904 63.200 0.007 0.000 1.104 49 S HN 0.263 nan 8.310 nan 0.000 0.623 50 K N 1.174 121.604 120.400 0.050 0.000 3.430 50 K HA 0.734 5.049 4.320 -0.008 0.000 0.275 50 K C 1.944 178.577 176.600 0.055 0.000 0.982 50 K CA -0.070 56.244 56.287 0.045 0.000 1.580 50 K CB -0.434 32.111 32.500 0.076 0.000 3.291 50 K HN 0.057 nan 8.250 nan 0.000 0.986 51 A N 0.878 123.743 122.820 0.075 0.000 1.869 51 A HA -0.262 4.053 4.320 -0.008 0.000 0.218 51 A C 2.199 179.832 177.584 0.082 0.000 1.203 51 A CA 2.106 54.184 52.037 0.068 0.000 0.638 51 A CB -1.169 17.879 19.000 0.080 0.000 0.831 51 A HN 0.604 nan 8.150 nan 0.000 0.450 52 Y N -0.027 120.276 120.300 0.006 0.000 2.114 52 Y HA -0.209 4.338 4.550 -0.004 0.000 0.282 52 Y C 2.182 178.075 175.900 -0.011 0.000 1.165 52 Y CA 1.829 59.928 58.100 -0.002 0.000 1.148 52 Y CB -0.210 38.254 38.460 0.007 0.000 0.972 52 Y HN 0.269 nan 8.280 nan 0.000 0.504 53 L N -0.196 121.073 121.223 0.077 0.000 2.261 53 L HA -0.147 4.188 4.340 -0.008 0.000 0.216 53 L C 1.913 178.734 176.870 -0.082 0.000 1.114 53 L CA 1.992 56.826 54.840 -0.011 0.000 0.777 53 L CB -1.111 40.964 42.059 0.027 0.000 0.910 53 L HN 0.404 nan 8.230 nan 0.000 0.440 54 A N -1.198 121.578 122.820 -0.072 0.000 2.275 54 A HA 0.335 4.650 4.320 -0.008 0.000 0.212 54 A C 1.544 179.061 177.584 -0.111 0.000 1.201 54 A CA 0.613 52.604 52.037 -0.077 0.000 0.843 54 A CB -0.430 18.541 19.000 -0.048 0.000 0.873 54 A HN 0.589 nan 8.150 nan 0.000 0.492 55 G N -0.005 108.681 108.800 -0.191 0.000 2.179 55 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.257 55 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.257 55 G C 0.671 175.487 174.900 -0.139 0.000 1.010 55 G CA 0.849 45.808 45.100 -0.235 0.000 0.736 55 G HN 0.552 nan 8.290 nan 0.000 0.513 56 K N -0.460 119.889 120.400 -0.084 0.000 2.358 56 K HA 0.531 4.846 4.320 -0.008 0.000 0.197 56 K C 1.027 177.629 176.600 0.003 0.000 1.025 56 K CA 0.643 56.910 56.287 -0.033 0.000 1.104 56 K CB 0.775 33.266 32.500 -0.015 0.000 0.855 56 K HN 0.585 nan 8.250 nan 0.000 0.531 57 A N 1.174 124.014 122.820 0.033 0.000 2.380 57 A HA 0.452 4.767 4.320 -0.008 0.000 0.315 57 A C -0.044 177.632 177.584 0.154 0.000 1.101 57 A CA -0.671 51.432 52.037 0.111 0.000 0.771 57 A CB 0.935 20.053 19.000 0.196 0.000 1.287 57 A HN 0.146 nan 8.150 nan 0.000 0.436 58 T N -1.099 113.523 114.554 0.113 0.000 2.882 58 T HA 0.520 4.865 4.350 -0.008 0.000 0.287 58 T C 1.204 175.989 174.700 0.141 0.000 1.014 58 T CA 0.097 62.255 62.100 0.097 0.000 1.049 58 T CB 1.361 70.234 68.868 0.008 0.000 1.001 58 T HN 1.367 nan 8.240 nan 0.000 0.525 59 A N 0.382 123.283 122.820 0.136 0.000 1.969 59 A HA -0.025 4.290 4.320 -0.008 0.000 0.218 59 A C 2.208 179.603 177.584 -0.315 0.000 1.169 59 A CA 1.544 53.578 52.037 -0.005 0.000 0.635 59 A CB -0.941 18.094 19.000 0.059 0.000 0.810 59 A HN 1.029 nan 8.150 nan 0.000 0.445 60 E N 0.530 120.506 120.200 -0.374 0.000 2.208 60 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 60 E C 1.958 178.237 176.600 -0.536 0.000 0.988 60 E CA 1.189 57.126 56.400 -0.771 0.000 0.828 60 E CB -0.108 29.338 29.700 -0.423 0.000 0.763 60 E HN 0.710 nan 8.360 nan 0.000 0.478 61 S N 0.190 115.755 115.700 -0.226 0.000 2.474 61 S HA -0.064 4.402 4.470 -0.008 0.000 0.235 61 S C 1.825 176.420 174.600 -0.009 0.000 0.997 61 S CA 0.461 58.612 58.200 -0.083 0.000 0.949 61 S CB -0.318 62.872 63.200 -0.017 0.000 0.766 61 S HN 0.343 nan 8.310 nan 0.000 0.517 62 L N -0.156 121.015 121.223 -0.086 0.000 2.554 62 L HA 0.227 4.562 4.340 -0.008 0.000 0.226 62 L C 0.470 177.472 176.870 0.220 0.000 1.137 62 L CA -0.071 54.811 54.840 0.070 0.000 0.863 62 L CB -0.548 41.434 42.059 -0.129 0.000 0.985 62 L HN 0.349 nan 8.230 nan 0.000 0.451 63 Y N 0.265 120.603 120.300 0.063 0.000 2.497 63 Y HA -0.031 4.515 4.550 -0.008 0.000 0.334 63 Y C 1.454 177.282 175.900 -0.121 0.000 1.199 63 Y CA -0.880 57.219 58.100 -0.002 0.000 1.425 63 Y CB 1.066 39.539 38.460 0.022 0.000 1.291 63 Y HN 0.000 nan 8.280 nan 0.000 0.562 64 L N 2.151 123.325 121.223 -0.082 0.000 2.162 64 L HA 0.037 4.372 4.340 -0.008 0.000 0.205 64 L C 0.516 177.281 176.870 -0.176 0.000 1.086 64 L CA 1.016 55.678 54.840 -0.296 0.000 0.778 64 L CB -0.113 41.762 42.059 -0.307 0.000 0.928 64 L HN 0.565 nan 8.230 nan 0.000 0.446 65 R N -0.434 119.997 120.500 -0.114 0.000 2.668 65 R HA 0.277 4.612 4.340 -0.008 0.000 0.272 65 R C -0.675 175.653 176.300 0.047 0.000 1.019 65 R CA -0.499 55.490 56.100 -0.185 0.000 0.894 65 R CB 1.360 31.259 30.300 -0.669 0.000 1.228 65 R HN -0.044 nan 8.270 nan 0.000 0.460 66 T N -0.343 114.258 114.554 0.079 0.000 2.940 66 T HA 0.073 4.418 4.350 -0.008 0.000 0.309 66 T C -1.232 173.557 174.700 0.148 0.000 1.056 66 T CA -0.931 61.255 62.100 0.144 0.000 1.137 66 T CB 0.455 69.404 68.868 0.136 0.000 0.976 66 T HN 0.299 nan 8.240 nan 0.000 0.547 67 P HA -0.187 nan 4.420 nan 0.000 0.217 67 P C 0.715 178.108 177.300 0.155 0.000 1.148 67 P CA 1.576 64.683 63.100 0.012 0.000 0.834 67 P CB -0.045 31.587 31.700 -0.114 0.000 0.783 68 D N -1.259 119.231 120.400 0.151 0.000 2.340 68 D HA 0.163 4.798 4.640 -0.008 0.000 0.217 68 D C 1.647 178.063 176.300 0.193 0.000 1.081 68 D CA 0.152 54.243 54.000 0.152 0.000 0.842 68 D CB -0.712 40.144 40.800 0.093 0.000 0.934 68 D HN 0.094 nan 8.370 nan 0.000 0.511 69 A N -0.098 122.869 122.820 0.245 0.000 2.014 69 A HA -0.091 4.224 4.320 -0.008 0.000 0.218 69 A C 1.511 179.243 177.584 0.247 0.000 1.163 69 A CA 0.661 52.820 52.037 0.204 0.000 0.652 69 A CB -0.852 18.213 19.000 0.108 0.000 0.808 69 A HN 0.251 nan 8.150 nan 0.000 0.449 70 Y N 0.019 120.451 120.300 0.220 0.000 2.200 70 Y HA -0.071 4.474 4.550 -0.008 0.000 0.290 70 Y C 2.885 178.787 175.900 0.003 0.000 1.137 70 Y CA 0.755 58.904 58.100 0.081 0.000 1.163 70 Y CB -0.759 37.736 38.460 0.059 0.000 0.988 70 Y HN 0.306 nan 8.280 nan 0.000 0.518 71 A N 0.162 123.102 122.820 0.200 0.000 1.902 71 A HA -0.117 4.198 4.320 -0.008 0.000 0.217 71 A C 2.464 180.089 177.584 0.068 0.000 1.181 71 A CA 1.869 53.967 52.037 0.102 0.000 0.623 71 A CB -1.246 17.805 19.000 0.085 0.000 0.818 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 A N -1.140 121.728 122.820 0.079 0.000 1.902 72 A HA -0.151 4.164 4.320 -0.008 0.000 0.217 72 A C 1.974 179.579 177.584 0.034 0.000 1.181 72 A CA 1.546 53.617 52.037 0.057 0.000 0.623 72 A CB -0.386 18.657 19.000 0.071 0.000 0.818 72 A HN 0.479 nan 8.150 nan 0.000 0.443 73 Q N -0.182 119.626 119.800 0.014 0.000 2.444 73 Q HA 0.002 4.337 4.340 -0.008 0.000 0.206 73 Q C -0.329 175.627 176.000 -0.074 0.000 0.948 73 Q CA 0.240 56.010 55.803 -0.055 0.000 0.946 73 Q CB -0.212 28.405 28.738 -0.202 0.000 1.027 73 Q HN 0.699 nan 8.270 nan 0.000 0.513 74 N N 0.438 119.120 118.700 -0.031 0.000 2.758 74 N HA -0.192 4.543 4.740 -0.008 0.000 0.248 74 N C -0.891 174.595 175.510 -0.040 0.000 1.076 74 N CA 0.571 53.612 53.050 -0.015 0.000 0.696 74 N CB -1.338 37.150 38.487 0.000 0.000 0.979 74 N HN 0.319 nan 8.380 nan 0.000 0.550 75 I N 1.360 121.886 120.570 -0.074 0.000 2.362 75 I HA 0.116 4.281 4.170 -0.008 0.000 0.289 75 I C 0.497 176.629 176.117 0.026 0.000 0.994 75 I CA -0.450 60.791 61.300 -0.098 0.000 1.158 75 I CB 1.424 39.217 38.000 -0.344 0.000 1.315 75 I HN -0.108 nan 8.210 nan 0.000 0.451 76 Q N 6.500 126.309 119.800 0.015 0.000 2.314 76 Q HA 0.404 4.739 4.340 -0.008 0.000 0.257 76 Q C -0.755 175.255 176.000 0.016 0.000 0.975 76 Q CA -0.195 55.620 55.803 0.019 0.000 0.933 76 Q CB 1.878 30.622 28.738 0.009 0.000 1.195 76 Q HN 0.526 nan 8.270 nan 0.000 0.426 77 L N 4.768 125.981 121.223 -0.016 0.000 2.272 77 L HA 0.375 4.710 4.340 -0.008 0.000 0.289 77 L C -1.030 175.796 176.870 -0.074 0.000 1.032 77 L CA -0.570 54.228 54.840 -0.071 0.000 0.810 77 L CB 0.695 42.596 42.059 -0.264 0.000 1.205 77 L HN 0.606 nan 8.230 nan 0.000 0.422 78 L N 5.620 126.812 121.223 -0.050 0.000 2.371 78 L HA 0.428 4.763 4.340 -0.008 0.000 0.262 78 L C 0.684 177.526 176.870 -0.047 0.000 1.054 78 L CA -0.415 54.399 54.840 -0.043 0.000 0.924 78 L CB 0.964 43.009 42.059 -0.024 0.000 1.295 78 L HN 0.694 nan 8.230 nan 0.000 0.441 79 G N 0.922 109.686 108.800 -0.061 0.000 2.634 79 G HA2 0.353 4.308 3.960 -0.008 0.000 0.255 79 G HA3 0.353 4.308 3.960 -0.008 0.000 0.255 79 G C 0.923 175.801 174.900 -0.037 0.000 1.205 79 G CA 0.176 45.243 45.100 -0.055 0.000 0.884 79 G HN 0.855 nan 8.290 nan 0.000 0.549 80 G N -0.974 107.807 108.800 -0.031 0.000 2.380 80 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.298 80 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.298 80 G C 0.445 175.334 174.900 -0.019 0.000 0.989 80 G CA 0.954 46.041 45.100 -0.022 0.000 0.836 80 G HN 0.998 nan 8.290 nan 0.000 0.511 81 T N -0.099 114.443 114.554 -0.020 0.000 2.772 81 T HA 0.529 4.874 4.350 -0.008 0.000 0.288 81 T C 0.034 174.725 174.700 -0.015 0.000 0.994 81 T CA -0.352 61.738 62.100 -0.016 0.000 0.951 81 T CB 1.884 70.742 68.868 -0.016 0.000 0.933 81 T HN 0.510 nan 8.240 nan 0.000 0.447 82 Q N 2.672 122.465 119.800 -0.012 0.000 2.214 82 Q HA 0.640 4.975 4.340 -0.008 0.000 0.251 82 Q C -1.230 174.765 176.000 -0.009 0.000 0.936 82 Q CA -0.716 55.080 55.803 -0.012 0.000 0.894 82 Q CB 1.078 29.809 28.738 -0.011 0.000 1.252 82 Q HN 0.437 nan 8.270 nan 0.000 0.448 83 V N 2.914 122.822 119.914 -0.010 0.000 2.398 83 V HA 0.207 4.322 4.120 -0.008 0.000 0.286 83 V C 0.897 176.989 176.094 -0.004 0.000 1.026 83 V CA 0.027 62.323 62.300 -0.005 0.000 0.868 83 V CB 1.243 33.060 31.823 -0.010 0.000 0.982 83 V HN 1.104 nan 8.190 nan 0.000 0.443 84 T N 0.878 115.433 114.554 0.002 0.000 3.037 84 T HA 0.590 4.935 4.350 -0.008 0.000 0.252 84 T C 0.447 175.150 174.700 0.006 0.000 1.073 84 T CA 0.565 62.667 62.100 0.002 0.000 1.091 84 T CB 0.503 69.373 68.868 0.003 0.000 0.935 84 T HN 1.169 nan 8.240 nan 0.000 0.488 85 A N 0.358 123.185 122.820 0.012 0.000 2.597 85 A HA 0.659 4.974 4.320 -0.008 0.000 0.292 85 A C -1.761 175.843 177.584 0.035 0.000 1.057 85 A CA -1.085 50.963 52.037 0.018 0.000 0.674 85 A CB 0.665 19.675 19.000 0.017 0.000 1.278 85 A HN 0.371 nan 8.150 nan 0.000 0.416 86 I N 1.614 122.209 120.570 0.042 0.000 2.404 86 I HA 0.374 4.539 4.170 -0.008 0.000 0.293 86 I C -0.058 176.109 176.117 0.084 0.000 0.992 86 I CA -0.696 60.652 61.300 0.080 0.000 1.149 86 I CB 1.888 39.927 38.000 0.065 0.000 1.315 86 I HN 0.619 nan 8.210 nan 0.000 0.446 87 N N 6.150 124.914 118.700 0.106 0.000 2.817 87 N HA 0.242 4.977 4.740 -0.008 0.000 0.234 87 N C 0.864 176.419 175.510 0.074 0.000 1.066 87 N CA -0.294 52.794 53.050 0.064 0.000 0.926 87 N CB 0.696 39.201 38.487 0.031 0.000 1.176 87 N HN 0.578 nan 8.380 nan 0.000 0.506 88 R N 0.930 121.483 120.500 0.089 0.000 2.103 88 R HA -0.155 4.180 4.340 -0.008 0.000 0.242 88 R C 0.661 176.983 176.300 0.038 0.000 1.142 88 R CA 1.672 57.832 56.100 0.099 0.000 0.960 88 R CB 0.079 30.427 30.300 0.080 0.000 0.858 88 R HN 0.466 nan 8.270 nan 0.000 0.439 89 D N 0.256 120.665 120.400 0.016 0.000 2.078 89 D HA -0.138 4.497 4.640 -0.008 0.000 0.193 89 D C 2.007 178.286 176.300 -0.035 0.000 0.990 89 D CA 1.075 55.071 54.000 -0.005 0.000 0.827 89 D CB -0.278 40.520 40.800 -0.003 0.000 0.975 89 D HN 0.055 nan 8.370 nan 0.000 0.451 90 R N 0.381 120.856 120.500 -0.041 0.000 2.159 90 R HA -0.093 4.242 4.340 -0.008 0.000 0.237 90 R C 0.667 176.875 176.300 -0.152 0.000 1.131 90 R CA 0.386 56.443 56.100 -0.072 0.000 0.982 90 R CB -0.665 29.603 30.300 -0.053 0.000 0.868 90 R HN 0.458 nan 8.270 nan 0.000 0.453 91 Q N 0.652 120.335 119.800 -0.195 0.000 2.461 91 Q HA -0.197 4.138 4.340 -0.008 0.000 0.298 91 Q C -0.962 174.499 176.000 -0.900 0.000 1.399 91 Q CA 0.696 56.191 55.803 -0.513 0.000 0.778 91 Q CB -0.960 27.527 28.738 -0.418 0.000 1.130 91 Q HN 0.617 nan 8.270 nan 0.000 0.407 92 Q N -1.794 117.764 119.800 -0.402 0.000 2.511 92 Q HA 0.819 5.154 4.340 -0.008 0.000 0.289 92 Q C -1.528 174.624 176.000 0.253 0.000 1.021 92 Q CA -0.958 54.769 55.803 -0.126 0.000 0.785 92 Q CB 2.227 30.920 28.738 -0.075 0.000 1.472 92 Q HN 0.155 nan 8.270 nan 0.000 0.411 93 V N 1.800 121.873 119.914 0.265 0.000 2.495 93 V HA 0.480 4.595 4.120 -0.008 0.000 0.298 93 V C -1.253 174.895 176.094 0.091 0.000 1.031 93 V CA -0.832 61.579 62.300 0.184 0.000 0.871 93 V CB 1.637 33.544 31.823 0.140 0.000 0.988 93 V HN 0.731 nan 8.190 nan 0.000 0.432 94 I N 7.087 127.694 120.570 0.061 0.000 2.315 94 I HA 0.376 4.541 4.170 -0.008 0.000 0.291 94 I C 0.524 176.655 176.117 0.024 0.000 1.006 94 I CA 0.335 61.657 61.300 0.036 0.000 1.265 94 I CB 1.263 39.280 38.000 0.028 0.000 1.387 94 I HN 0.522 nan 8.210 nan 0.000 0.475 95 L N 3.959 125.193 121.223 0.018 0.000 2.739 95 L HA 0.244 4.579 4.340 -0.008 0.000 0.175 95 L C 1.591 178.464 176.870 0.005 0.000 1.140 95 L CA 0.033 54.879 54.840 0.010 0.000 1.033 95 L CB -0.109 41.955 42.059 0.008 0.000 1.834 95 L HN 0.721 nan 8.230 nan 0.000 0.498 96 S N -1.481 114.220 115.700 0.002 0.000 2.468 96 S HA -0.101 4.364 4.470 -0.008 0.000 0.226 96 S C 1.292 175.892 174.600 0.001 0.000 1.051 96 S CA 0.336 58.537 58.200 0.000 0.000 0.943 96 S CB -0.364 62.835 63.200 -0.003 0.000 0.810 96 S HN 0.783 nan 8.310 nan 0.000 0.509 97 D N 1.317 121.717 120.400 0.000 0.000 2.224 97 D HA 0.086 4.721 4.640 -0.008 0.000 0.205 97 D C 1.576 177.877 176.300 0.002 0.000 0.965 97 D CA 1.335 55.335 54.000 0.000 0.000 0.852 97 D CB -0.486 40.314 40.800 -0.001 0.000 0.947 97 D HN 0.677 nan 8.370 nan 0.000 0.494 98 G N 0.777 109.579 108.800 0.004 0.000 2.421 98 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.188 98 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.188 98 G C 0.350 175.254 174.900 0.006 0.000 1.001 98 G CA -0.032 45.071 45.100 0.005 0.000 0.693 98 G HN 0.432 nan 8.290 nan 0.000 0.479 99 R N 1.193 121.696 120.500 0.006 0.000 2.734 99 R HA 0.565 4.900 4.340 -0.008 0.000 0.266 99 R C -0.064 176.244 176.300 0.013 0.000 1.044 99 R CA 0.683 56.788 56.100 0.008 0.000 1.128 99 R CB 0.548 30.852 30.300 0.007 0.000 1.010 99 R HN 0.682 nan 8.270 nan 0.000 0.461 100 A N 5.370 128.199 122.820 0.015 0.000 2.335 100 A HA 0.434 4.749 4.320 -0.008 0.000 0.304 100 A C -0.734 176.867 177.584 0.029 0.000 1.118 100 A CA -0.757 51.293 52.037 0.023 0.000 0.757 100 A CB 0.959 19.968 19.000 0.016 0.000 1.188 100 A HN 0.641 nan 8.150 nan 0.000 0.460 101 L N 2.214 123.468 121.223 0.051 0.000 2.292 101 L HA 0.349 4.684 4.340 -0.008 0.000 0.284 101 L C -0.616 176.305 176.870 0.085 0.000 1.065 101 L CA -0.723 54.155 54.840 0.063 0.000 0.806 101 L CB 1.260 43.364 42.059 0.075 0.000 1.175 101 L HN 0.647 nan 8.230 nan 0.000 0.431 102 D N 1.677 122.105 120.400 0.046 0.000 2.264 102 D HA 0.431 5.066 4.640 -0.008 0.000 0.249 102 D C -1.000 175.344 176.300 0.074 0.000 1.070 102 D CA 0.425 54.418 54.000 -0.013 0.000 0.912 102 D CB 0.966 41.743 40.800 -0.038 0.000 1.193 102 D HN 0.324 nan 8.370 nan 0.000 0.427 103 Y N -1.559 118.752 120.300 0.020 0.000 2.504 103 Y HA 0.472 5.017 4.550 -0.008 0.000 0.344 103 Y C -0.516 175.406 175.900 0.038 0.000 1.023 103 Y CA -1.104 57.013 58.100 0.027 0.000 1.020 103 Y CB 1.192 39.659 38.460 0.012 0.000 1.282 103 Y HN 0.166 nan 8.280 nan 0.000 0.454 104 D N 1.101 121.669 120.400 0.278 0.000 2.301 104 D HA 0.161 4.796 4.640 -0.008 0.000 0.206 104 D C -0.082 176.396 176.300 0.297 0.000 0.979 104 D CA 0.811 54.942 54.000 0.218 0.000 0.874 104 D CB 0.367 41.282 40.800 0.192 0.000 0.968 104 D HN 0.372 nan 8.370 nan 0.000 0.510 105 R N -0.010 120.667 120.500 0.296 0.000 2.604 105 R HA 0.598 4.933 4.340 -0.008 0.000 0.281 105 R C -2.068 174.204 176.300 -0.048 0.000 1.020 105 R CA -0.754 55.421 56.100 0.125 0.000 0.899 105 R CB 1.679 31.997 30.300 0.030 0.000 1.205 105 R HN -0.051 nan 8.270 nan 0.000 0.450 106 L N 3.037 124.122 121.223 -0.230 0.000 2.386 106 L HA 0.740 5.075 4.340 -0.008 0.000 0.271 106 L C -1.513 175.199 176.870 -0.264 0.000 0.993 106 L CA -0.686 53.896 54.840 -0.430 0.000 0.819 106 L CB 2.389 43.860 42.059 -0.980 0.000 1.294 106 L HN 0.414 nan 8.230 nan 0.000 0.414 107 V N 5.794 125.575 119.914 -0.222 0.000 2.540 107 V HA 0.446 4.561 4.120 -0.008 0.000 0.302 107 V C -0.357 175.656 176.094 -0.135 0.000 1.035 107 V CA -0.552 61.653 62.300 -0.158 0.000 0.873 107 V CB 1.829 33.564 31.823 -0.146 0.000 0.992 107 V HN 0.582 nan 8.190 nan 0.000 0.428 108 L N 4.340 125.500 121.223 -0.105 0.000 2.287 108 L HA 0.564 4.899 4.340 -0.008 0.000 0.280 108 L C 0.831 177.662 176.870 -0.065 0.000 1.055 108 L CA -0.266 54.525 54.840 -0.082 0.000 0.863 108 L CB 1.145 43.165 42.059 -0.065 0.000 1.245 108 L HN 0.770 nan 8.230 nan 0.000 0.432 109 A N 1.638 124.418 122.820 -0.066 0.000 2.833 109 A HA 0.277 4.592 4.320 -0.008 0.000 0.293 109 A C 0.988 178.541 177.584 -0.052 0.000 1.338 109 A CA -0.388 51.614 52.037 -0.059 0.000 0.959 109 A CB -0.470 18.494 19.000 -0.060 0.000 1.094 109 A HN 0.642 nan 8.150 nan 0.000 0.569 110 T N -3.587 110.939 114.554 -0.048 0.000 2.701 110 T HA 0.543 4.888 4.350 -0.008 0.000 0.303 110 T C 0.955 175.629 174.700 -0.043 0.000 1.030 110 T CA 0.167 62.241 62.100 -0.043 0.000 1.010 110 T CB 1.497 70.342 68.868 -0.038 0.000 1.007 110 T HN 0.422 nan 8.240 nan 0.000 0.532 111 G N -0.690 108.083 108.800 -0.044 0.000 2.844 111 G HA2 0.694 4.649 3.960 -0.008 0.000 0.204 111 G HA3 0.694 4.649 3.960 -0.008 0.000 0.204 111 G C 0.057 174.931 174.900 -0.043 0.000 1.815 111 G CA -0.290 44.782 45.100 -0.046 0.000 0.739 111 G HN 1.193 nan 8.290 nan 0.000 0.807 112 G N -0.462 108.307 108.800 -0.051 0.000 2.718 112 G HA2 0.565 4.520 3.960 -0.008 0.000 0.295 112 G HA3 0.565 4.520 3.960 -0.008 0.000 0.295 112 G C -1.157 173.704 174.900 -0.065 0.000 1.421 112 G CA -0.861 44.207 45.100 -0.054 0.000 0.902 112 G HN 0.696 nan 8.290 nan 0.000 0.501 113 R N 1.494 121.950 120.500 -0.074 0.000 2.407 113 R HA 0.609 4.944 4.340 -0.008 0.000 0.303 113 R C -2.637 173.585 176.300 -0.131 0.000 0.981 113 R CA -1.826 54.215 56.100 -0.100 0.000 0.905 113 R CB 2.150 32.392 30.300 -0.097 0.000 1.099 113 R HN 0.310 nan 8.270 nan 0.000 0.459 114 P HA -0.081 nan 4.420 nan 0.000 0.265 114 P C -0.683 176.457 177.300 -0.267 0.000 1.193 114 P CA 0.004 62.974 63.100 -0.217 0.000 0.765 114 P CB 0.624 32.157 31.700 -0.279 0.000 0.823 115 R N 4.966 125.373 120.500 -0.155 0.000 2.446 115 R HA 0.115 4.450 4.340 -0.008 0.000 0.314 115 R C -1.979 174.247 176.300 -0.124 0.000 1.003 115 R CA -1.014 55.024 56.100 -0.103 0.000 1.018 115 R CB -0.508 29.776 30.300 -0.026 0.000 0.945 115 R HN 0.358 nan 8.270 nan 0.000 0.419 116 P HA -0.060 nan 4.420 nan 0.000 0.281 116 P C -1.176 176.244 177.300 0.199 0.000 1.274 116 P CA -0.288 62.806 63.100 -0.010 0.000 0.794 116 P CB 0.390 32.101 31.700 0.018 0.000 1.201 117 L N 0.563 121.974 121.223 0.314 0.000 2.409 117 L HA 0.436 4.771 4.340 -0.008 0.000 0.272 117 L C -1.978 175.029 176.870 0.227 0.000 0.980 117 L CA -2.273 52.749 54.840 0.305 0.000 0.826 117 L CB 1.601 43.931 42.059 0.452 0.000 1.268 117 L HN 0.223 nan 8.230 nan 0.000 0.407 118 P HA -0.129 nan 4.420 nan 0.000 0.215 118 P C 1.119 178.490 177.300 0.119 0.000 1.157 118 P CA 1.659 64.827 63.100 0.114 0.000 0.863 118 P CB 0.122 31.868 31.700 0.077 0.000 0.787 119 V N -3.685 116.311 119.914 0.136 0.000 3.623 119 V HA 0.410 4.525 4.120 -0.008 0.000 0.274 119 V C 1.615 177.887 176.094 0.296 0.000 1.244 119 V CA 1.028 63.408 62.300 0.134 0.000 1.182 119 V CB -1.380 30.442 31.823 -0.002 0.000 0.925 119 V HN 0.120 nan 8.190 nan 0.000 0.462 120 A N -0.023 122.935 122.820 0.230 0.000 2.548 120 A HA 0.363 4.678 4.320 -0.008 0.000 0.236 120 A C 1.187 178.823 177.584 0.088 0.000 1.246 120 A CA 0.529 52.615 52.037 0.081 0.000 0.993 120 A CB -0.042 18.980 19.000 0.035 0.000 1.209 120 A HN 0.759 nan 8.150 nan 0.000 0.570 121 S N 0.747 116.521 115.700 0.123 0.000 2.752 121 S HA 0.474 4.939 4.470 -0.008 0.000 0.329 121 S C 0.667 175.305 174.600 0.063 0.000 1.204 121 S CA 0.541 58.802 58.200 0.102 0.000 1.252 121 S CB -0.400 62.852 63.200 0.086 0.000 1.053 121 S HN 1.969 nan 8.310 nan 0.000 0.533 122 G N 2.063 110.898 108.800 0.059 0.000 2.302 122 G HA2 0.398 4.353 3.960 -0.008 0.000 0.264 122 G HA3 0.398 4.353 3.960 -0.008 0.000 0.264 122 G C 0.331 175.243 174.900 0.020 0.000 1.335 122 G CA -0.265 44.855 45.100 0.032 0.000 0.982 122 G HN 1.331 nan 8.290 nan 0.000 0.473 123 A N -0.469 122.352 122.820 0.001 0.000 2.248 123 A HA 0.337 4.652 4.320 -0.008 0.000 0.210 123 A C 2.300 179.855 177.584 -0.048 0.000 1.174 123 A CA 2.377 54.408 52.037 -0.010 0.000 0.750 123 A CB -0.479 18.514 19.000 -0.012 0.000 0.780 123 A HN 1.405 nan 8.150 nan 0.000 0.478 124 V N -0.910 118.948 119.914 -0.094 0.000 2.809 124 V HA -0.085 4.030 4.120 -0.008 0.000 0.256 124 V C 2.443 178.374 176.094 -0.271 0.000 1.080 124 V CA 1.704 63.836 62.300 -0.280 0.000 1.102 124 V CB -0.872 30.733 31.823 -0.363 0.000 0.705 124 V HN 0.574 nan 8.190 nan 0.000 0.475 125 G N -0.219 108.601 108.800 0.034 0.000 2.608 125 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.210 125 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.210 125 G C 1.507 176.514 174.900 0.179 0.000 1.139 125 G CA -0.053 45.240 45.100 0.321 0.000 0.812 125 G HN 0.456 nan 8.290 nan 0.000 0.529 126 K N 0.885 121.337 120.400 0.086 0.000 2.362 126 K HA 0.172 4.487 4.320 -0.008 0.000 0.200 126 K C 1.297 177.918 176.600 0.035 0.000 1.046 126 K CA 0.330 56.647 56.287 0.051 0.000 0.952 126 K CB -0.010 32.508 32.500 0.030 0.000 0.753 126 K HN 0.260 nan 8.250 nan 0.000 0.466 127 A N 2.561 125.402 122.820 0.034 0.000 2.545 127 A HA -0.026 4.289 4.320 -0.008 0.000 0.253 127 A C 0.318 177.919 177.584 0.028 0.000 1.074 127 A CA -0.164 51.882 52.037 0.015 0.000 0.760 127 A CB -0.003 18.983 19.000 -0.023 0.000 1.005 127 A HN 0.255 nan 8.150 nan 0.000 0.506 128 N N 2.221 120.924 118.700 0.006 0.000 2.551 128 N HA -0.084 4.651 4.740 -0.008 0.000 0.199 128 N C 0.452 175.956 175.510 -0.011 0.000 1.277 128 N CA 0.655 53.702 53.050 -0.005 0.000 0.870 128 N CB 0.067 38.550 38.487 -0.007 0.000 1.028 128 N HN 0.854 nan 8.380 nan 0.000 0.452 129 N N -0.537 118.166 118.700 0.004 0.000 2.241 129 N HA -0.016 4.719 4.740 -0.008 0.000 0.238 129 N C -0.891 174.643 175.510 0.039 0.000 1.244 129 N CA -0.416 52.635 53.050 0.003 0.000 0.880 129 N CB -0.098 38.390 38.487 0.002 0.000 1.179 129 N HN -0.034 nan 8.380 nan 0.000 0.513 130 F N 1.692 121.539 119.950 -0.173 0.000 2.659 130 F HA 0.563 5.084 4.527 -0.010 0.000 0.342 130 F C -0.969 174.662 175.800 -0.281 0.000 1.168 130 F CA -0.548 57.295 58.000 -0.262 0.000 1.003 130 F CB 1.066 39.850 39.000 -0.360 0.000 1.267 130 F HN -0.129 nan 8.300 nan 0.000 0.463 131 R N 4.072 124.089 120.500 -0.805 0.000 2.739 131 R HA 0.403 4.738 4.340 -0.008 0.000 0.271 131 R C -1.536 174.325 176.300 -0.732 0.000 1.010 131 R CA -0.945 54.715 56.100 -0.733 0.000 0.897 131 R CB 2.426 32.552 30.300 -0.292 0.000 1.236 131 R HN 0.559 nan 8.270 nan 0.000 0.466 132 Y N 0.403 120.498 120.300 -0.342 0.000 2.480 132 Y HA 0.479 5.025 4.550 -0.007 0.000 0.323 132 Y C 0.176 175.994 175.900 -0.136 0.000 1.267 132 Y CA -0.932 57.035 58.100 -0.222 0.000 1.336 132 Y CB 0.725 39.084 38.460 -0.169 0.000 1.361 132 Y HN 0.237 nan 8.280 nan 0.000 0.518 133 L N 2.183 123.456 121.223 0.084 0.000 2.433 133 L HA 0.479 4.814 4.340 -0.008 0.000 0.256 133 L C -0.092 176.800 176.870 0.036 0.000 1.063 133 L CA -0.092 54.771 54.840 0.038 0.000 0.922 133 L CB 0.425 42.493 42.059 0.014 0.000 1.238 133 L HN 0.672 nan 8.230 nan 0.000 0.466 134 R N 0.836 121.357 120.500 0.035 0.000 2.576 134 R HA 0.312 4.647 4.340 -0.008 0.000 0.237 134 R C 0.280 176.604 176.300 0.040 0.000 0.917 134 R CA 1.054 57.163 56.100 0.015 0.000 1.002 134 R CB 0.600 30.890 30.300 -0.017 0.000 1.428 134 R HN 0.665 nan 8.270 nan 0.000 0.603 135 T N -2.591 111.997 114.554 0.057 0.000 2.905 135 T HA 0.260 4.605 4.350 -0.008 0.000 0.283 135 T C 1.004 175.755 174.700 0.084 0.000 1.031 135 T CA -0.699 61.458 62.100 0.095 0.000 1.002 135 T CB 1.154 70.060 68.868 0.064 0.000 1.200 135 T HN -0.077 nan 8.240 nan 0.000 0.560 136 L N 0.392 121.640 121.223 0.042 0.000 2.109 136 L HA 0.214 4.549 4.340 -0.008 0.000 0.207 136 L C 2.579 179.432 176.870 -0.028 0.000 1.086 136 L CA 1.869 56.637 54.840 -0.120 0.000 0.760 136 L CB -1.027 40.749 42.059 -0.471 0.000 0.910 136 L HN 0.952 nan 8.230 nan 0.000 0.437 137 E N -0.741 119.453 120.200 -0.010 0.000 2.077 137 E HA -0.239 4.106 4.350 -0.008 0.000 0.193 137 E C 1.597 178.207 176.600 0.017 0.000 0.989 137 E CA 1.363 57.767 56.400 0.006 0.000 0.800 137 E CB 0.022 29.726 29.700 0.007 0.000 0.746 137 E HN 0.548 nan 8.360 nan 0.000 0.452 138 D N 0.302 120.715 120.400 0.021 0.000 2.092 138 D HA -0.176 4.459 4.640 -0.008 0.000 0.193 138 D C 1.869 178.182 176.300 0.021 0.000 0.994 138 D CA 1.437 55.447 54.000 0.016 0.000 0.828 138 D CB -0.410 40.405 40.800 0.025 0.000 0.963 138 D HN 0.276 nan 8.370 nan 0.000 0.450 139 A N 1.207 124.057 122.820 0.049 0.000 1.892 139 A HA -0.261 4.054 4.320 -0.008 0.000 0.218 139 A C 2.107 179.738 177.584 0.079 0.000 1.188 139 A CA 1.955 54.044 52.037 0.086 0.000 0.631 139 A CB -0.660 18.436 19.000 0.159 0.000 0.822 139 A HN 0.274 nan 8.150 nan 0.000 0.447 140 E N -1.335 118.919 120.200 0.090 0.000 2.072 140 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 140 E C 2.074 178.677 176.600 0.005 0.000 0.985 140 E CA 1.014 57.445 56.400 0.052 0.000 0.801 140 E CB -0.422 29.322 29.700 0.073 0.000 0.750 140 E HN 0.675 nan 8.360 nan 0.000 0.452 141 C N 0.736 120.039 119.300 0.004 0.000 2.410 141 C HA -0.094 4.361 4.460 -0.008 0.000 0.281 141 C C 2.390 177.366 174.990 -0.024 0.000 1.318 141 C CA 0.566 59.577 59.018 -0.012 0.000 1.776 141 C CB -0.876 26.856 27.740 -0.014 0.000 1.942 141 C HN 0.342 nan 8.230 nan 0.000 0.508 142 I N -0.347 120.208 120.570 -0.024 0.000 2.628 142 I HA -0.011 4.155 4.170 -0.008 0.000 0.255 142 I C 2.832 178.926 176.117 -0.039 0.000 1.119 142 I CA 0.544 61.823 61.300 -0.035 0.000 1.448 142 I CB -0.747 37.231 38.000 -0.036 0.000 1.133 142 I HN 0.227 nan 8.210 nan 0.000 0.438 143 R N 1.947 122.423 120.500 -0.040 0.000 2.113 143 R HA -0.206 4.129 4.340 -0.008 0.000 0.244 143 R C 2.177 178.439 176.300 -0.064 0.000 1.142 143 R CA 1.841 57.901 56.100 -0.065 0.000 0.953 143 R CB -0.297 29.940 30.300 -0.104 0.000 0.860 143 R HN 0.327 nan 8.270 nan 0.000 0.438 144 R N -0.073 120.394 120.500 -0.054 0.000 2.237 144 R HA -0.068 4.267 4.340 -0.008 0.000 0.219 144 R C 1.971 178.246 176.300 -0.041 0.000 1.080 144 R CA 0.926 56.998 56.100 -0.047 0.000 0.995 144 R CB -0.029 30.248 30.300 -0.038 0.000 0.875 144 R HN 0.447 nan 8.270 nan 0.000 0.462 145 Q N 0.054 119.830 119.800 -0.039 0.000 2.319 145 Q HA 0.069 4.404 4.340 -0.008 0.000 0.202 145 Q C -0.296 175.680 176.000 -0.039 0.000 0.896 145 Q CA -0.079 55.703 55.803 -0.035 0.000 0.942 145 Q CB 0.532 29.251 28.738 -0.032 0.000 1.083 145 Q HN 0.072 nan 8.270 nan 0.000 0.510 146 L N 1.818 123.014 121.223 -0.046 0.000 2.511 146 L HA 0.159 4.494 4.340 -0.008 0.000 0.239 146 L C -0.049 176.790 176.870 -0.052 0.000 1.400 146 L CA 0.490 55.300 54.840 -0.049 0.000 1.226 146 L CB -0.565 41.462 42.059 -0.053 0.000 1.475 146 L HN 0.181 nan 8.230 nan 0.000 0.428 147 I N 0.834 121.374 120.570 -0.050 0.000 2.312 147 I HA 0.489 4.654 4.170 -0.008 0.000 0.291 147 I C 0.935 177.010 176.117 -0.070 0.000 1.031 147 I CA -0.552 60.717 61.300 -0.052 0.000 1.293 147 I CB 0.899 38.875 38.000 -0.041 0.000 1.403 147 I HN 0.459 nan 8.210 nan 0.000 0.484 148 A N 5.018 127.791 122.820 -0.078 0.000 2.532 148 A HA -0.068 4.247 4.320 -0.008 0.000 0.248 148 A C 0.949 178.449 177.584 -0.139 0.000 1.118 148 A CA 1.019 52.986 52.037 -0.116 0.000 0.805 148 A CB -0.205 18.741 19.000 -0.090 0.000 1.068 148 A HN 1.025 nan 8.150 nan 0.000 0.518 149 D N -2.082 118.179 120.400 -0.231 0.000 3.067 149 D HA -0.167 4.468 4.640 -0.008 0.000 0.216 149 D C -0.325 175.891 176.300 -0.139 0.000 1.162 149 D CA 2.089 55.973 54.000 -0.193 0.000 0.960 149 D CB -1.379 39.387 40.800 -0.057 0.000 1.129 149 D HN 0.691 nan 8.370 nan 0.000 0.408 150 N N -0.489 118.110 118.700 -0.168 0.000 2.370 150 N HA 0.471 5.206 4.740 -0.008 0.000 0.303 150 N C -0.724 174.763 175.510 -0.039 0.000 1.103 150 N CA -0.656 52.356 53.050 -0.064 0.000 0.848 150 N CB 1.055 39.515 38.487 -0.045 0.000 1.235 150 N HN 0.044 nan 8.380 nan 0.000 0.496 151 R N 0.997 121.523 120.500 0.042 0.000 2.265 151 R HA 0.469 4.804 4.340 -0.008 0.000 0.314 151 R C -0.929 175.399 176.300 0.046 0.000 1.053 151 R CA -0.762 55.385 56.100 0.079 0.000 0.931 151 R CB 0.582 30.938 30.300 0.092 0.000 1.024 151 R HN 0.320 nan 8.270 nan 0.000 0.457 152 L N 2.828 124.077 121.223 0.044 0.000 2.346 152 L HA 0.438 4.773 4.340 -0.008 0.000 0.276 152 L C -1.075 175.821 176.870 0.043 0.000 1.006 152 L CA -0.699 54.160 54.840 0.032 0.000 0.817 152 L CB 2.332 44.395 42.059 0.008 0.000 1.272 152 L HN 0.388 nan 8.230 nan 0.000 0.421 153 V N 5.799 125.748 119.914 0.058 0.000 2.305 153 V HA 0.339 4.454 4.120 -0.008 0.000 0.275 153 V C -0.375 175.764 176.094 0.074 0.000 1.020 153 V CA -0.709 61.635 62.300 0.072 0.000 0.811 153 V CB 1.422 33.312 31.823 0.113 0.000 1.031 153 V HN 0.537 nan 8.190 nan 0.000 0.439 154 V N 6.424 126.359 119.914 0.035 0.000 2.427 154 V HA 0.313 4.428 4.120 -0.008 0.000 0.268 154 V C 0.399 176.520 176.094 0.044 0.000 1.046 154 V CA 0.024 62.336 62.300 0.021 0.000 0.970 154 V CB 0.987 32.795 31.823 -0.025 0.000 1.001 154 V HN 0.679 nan 8.190 nan 0.000 0.476 155 I N 5.282 125.900 120.570 0.080 0.000 2.318 155 I HA 0.637 4.802 4.170 -0.008 0.000 0.285 155 I C 0.763 176.930 176.117 0.084 0.000 1.127 155 I CA 0.115 61.477 61.300 0.103 0.000 1.243 155 I CB 0.486 38.601 38.000 0.192 0.000 1.498 155 I HN 0.810 nan 8.210 nan 0.000 0.535 156 G N 1.998 110.828 108.800 0.051 0.000 2.219 156 G HA2 0.264 4.219 3.960 -0.008 0.000 0.304 156 G HA3 0.264 4.219 3.960 -0.008 0.000 0.304 156 G C 0.091 175.003 174.900 0.020 0.000 1.712 156 G CA -0.460 44.667 45.100 0.045 0.000 0.905 156 G HN 0.445 nan 8.290 nan 0.000 0.706 157 G N 0.232 109.045 108.800 0.022 0.000 3.042 157 G HA2 0.501 4.456 3.960 -0.008 0.000 0.212 157 G HA3 0.501 4.456 3.960 -0.008 0.000 0.212 157 G C 1.080 175.973 174.900 -0.011 0.000 1.166 157 G CA 0.935 46.039 45.100 0.006 0.000 0.767 157 G HN 1.118 nan 8.290 nan 0.000 0.546 158 G N -0.401 108.407 108.800 0.013 0.000 2.647 158 G HA2 0.164 4.119 3.960 -0.008 0.000 0.271 158 G HA3 0.164 4.119 3.960 -0.008 0.000 0.271 158 G C 0.592 175.493 174.900 0.001 0.000 1.300 158 G CA -0.386 44.736 45.100 0.037 0.000 0.997 158 G HN 0.170 nan 8.290 nan 0.000 0.533 159 Y N -0.626 119.697 120.300 0.039 0.000 2.421 159 Y HA -0.052 4.493 4.550 -0.009 0.000 0.292 159 Y C 2.644 178.538 175.900 -0.011 0.000 1.136 159 Y CA 0.237 58.363 58.100 0.042 0.000 1.255 159 Y CB -0.084 38.442 38.460 0.110 0.000 0.991 159 Y HN 0.158 nan 8.280 nan 0.000 0.552 160 I N -0.584 120.057 120.570 0.118 0.000 2.094 160 I HA -0.166 3.999 4.170 -0.008 0.000 0.234 160 I C 2.715 178.835 176.117 0.004 0.000 1.063 160 I CA 1.566 62.891 61.300 0.042 0.000 1.328 160 I CB -1.742 36.274 38.000 0.026 0.000 1.058 160 I HN 0.217 nan 8.210 nan 0.000 0.400 161 G N 1.436 110.234 108.800 -0.003 0.000 2.547 161 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.221 161 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.221 161 G C 1.828 176.679 174.900 -0.083 0.000 1.140 161 G CA 0.908 45.987 45.100 -0.035 0.000 0.760 161 G HN 0.354 nan 8.290 nan 0.000 0.583 162 L N -0.210 120.965 121.223 -0.081 0.000 2.141 162 L HA -0.015 4.320 4.340 -0.008 0.000 0.209 162 L C 2.831 179.656 176.870 -0.075 0.000 1.094 162 L CA 1.081 55.855 54.840 -0.110 0.000 0.763 162 L CB -0.357 41.676 42.059 -0.045 0.000 0.908 162 L HN 0.318 nan 8.230 nan 0.000 0.437 163 E N -0.455 119.711 120.200 -0.057 0.000 2.216 163 E HA -0.125 4.220 4.350 -0.008 0.000 0.192 163 E C 2.303 178.844 176.600 -0.099 0.000 0.988 163 E CA 0.655 57.010 56.400 -0.075 0.000 0.834 163 E CB 0.142 29.821 29.700 -0.035 0.000 0.772 163 E HN 0.261 nan 8.360 nan 0.000 0.479 164 V N 1.572 121.437 119.914 -0.081 0.000 2.295 164 V HA -0.288 3.827 4.120 -0.008 0.000 0.246 164 V C 2.355 178.389 176.094 -0.100 0.000 1.049 164 V CA 1.947 64.201 62.300 -0.077 0.000 1.024 164 V CB -0.647 31.141 31.823 -0.060 0.000 0.648 164 V HN 0.295 nan 8.190 nan 0.000 0.447 165 A N 0.147 122.890 122.820 -0.128 0.000 1.851 165 A HA -0.177 4.139 4.320 -0.008 0.000 0.216 165 A C 2.462 179.978 177.584 -0.114 0.000 1.195 165 A CA 2.263 54.228 52.037 -0.121 0.000 0.622 165 A CB -1.110 17.753 19.000 -0.228 0.000 0.831 165 A HN 0.621 nan 8.150 nan 0.000 0.444 166 A N -1.387 121.274 122.820 -0.264 0.000 2.042 166 A HA -0.157 4.158 4.320 -0.008 0.000 0.222 166 A C 2.216 179.572 177.584 -0.381 0.000 1.167 166 A CA 2.580 54.146 52.037 -0.784 0.000 0.649 166 A CB -1.050 17.227 19.000 -1.204 0.000 0.809 166 A HN 0.493 nan 8.150 nan 0.000 0.457 167 T N -0.891 113.538 114.554 -0.210 0.000 2.953 167 T HA 0.267 4.612 4.350 -0.008 0.000 0.247 167 T C 2.158 176.815 174.700 -0.070 0.000 1.029 167 T CA 0.872 62.901 62.100 -0.120 0.000 1.144 167 T CB -0.212 68.600 68.868 -0.094 0.000 0.870 167 T HN 0.547 nan 8.240 nan 0.000 0.446 168 A N 0.874 123.656 122.820 -0.062 0.000 2.168 168 A HA 0.127 4.442 4.320 -0.008 0.000 0.215 168 A C 2.027 179.600 177.584 -0.019 0.000 1.152 168 A CA 0.686 52.698 52.037 -0.042 0.000 0.716 168 A CB -0.492 18.483 19.000 -0.042 0.000 0.794 168 A HN 0.351 nan 8.150 nan 0.000 0.465 169 I N -0.609 119.967 120.570 0.011 0.000 2.494 169 I HA -0.040 4.125 4.170 -0.008 0.000 0.250 169 I C 2.172 178.327 176.117 0.065 0.000 1.112 169 I CA 1.288 62.629 61.300 0.068 0.000 1.438 169 I CB -0.736 37.369 38.000 0.175 0.000 1.111 169 I HN 0.385 nan 8.210 nan 0.000 0.431 170 K N 1.447 121.880 120.400 0.056 0.000 2.442 170 K HA -0.037 4.278 4.320 -0.008 0.000 0.198 170 K C 1.697 178.302 176.600 0.007 0.000 1.042 170 K CA 0.952 57.266 56.287 0.046 0.000 0.958 170 K CB 0.155 32.671 32.500 0.027 0.000 0.766 170 K HN 0.213 nan 8.250 nan 0.000 0.474 171 A N 1.120 123.933 122.820 -0.012 0.000 2.238 171 A HA 0.008 4.323 4.320 -0.008 0.000 0.208 171 A C -0.090 177.470 177.584 -0.039 0.000 1.177 171 A CA 0.179 52.197 52.037 -0.032 0.000 0.804 171 A CB -0.158 18.816 19.000 -0.044 0.000 0.823 171 A HN 0.552 nan 8.150 nan 0.000 0.482 172 N N -0.961 117.724 118.700 -0.026 0.000 2.746 172 N HA -0.129 4.606 4.740 -0.008 0.000 0.250 172 N C -0.312 175.123 175.510 -0.125 0.000 1.055 172 N CA 1.267 54.291 53.050 -0.042 0.000 0.699 172 N CB -1.270 37.197 38.487 -0.034 0.000 0.919 172 N HN 0.615 nan 8.380 nan 0.000 0.548 173 M N -0.210 119.314 119.600 -0.126 0.000 2.861 173 M HA 0.326 4.801 4.480 -0.008 0.000 0.294 173 M C 0.052 176.236 176.300 -0.194 0.000 1.185 173 M CA -0.619 54.543 55.300 -0.229 0.000 0.809 173 M CB 1.242 33.774 32.600 -0.112 0.000 1.722 173 M HN 0.025 nan 8.290 nan 0.000 0.496 174 H N 0.755 119.829 119.070 0.006 0.000 2.539 174 H HA 0.448 5.001 4.556 -0.005 0.000 0.247 174 H C -1.197 174.134 175.328 0.005 0.000 1.363 174 H CA -0.357 55.695 56.048 0.007 0.000 1.371 174 H CB 0.412 30.178 29.762 0.006 0.000 1.438 174 H HN 0.251 nan 8.280 nan 0.000 0.523 175 V N 2.960 122.932 119.914 0.097 0.000 2.612 175 V HA 0.560 4.675 4.120 -0.008 0.000 0.301 175 V C -0.179 175.935 176.094 0.034 0.000 1.046 175 V CA -0.087 62.242 62.300 0.048 0.000 0.946 175 V CB 1.950 33.781 31.823 0.013 0.000 1.003 175 V HN 0.681 nan 8.190 nan 0.000 0.459 176 T N 6.952 121.519 114.554 0.022 0.000 2.893 176 T HA 0.532 4.877 4.350 -0.008 0.000 0.291 176 T C -0.876 173.821 174.700 -0.005 0.000 1.028 176 T CA -0.358 61.748 62.100 0.009 0.000 0.995 176 T CB 1.619 70.498 68.868 0.019 0.000 1.051 176 T HN 0.730 nan 8.240 nan 0.000 0.470 177 L N 2.686 123.897 121.223 -0.020 0.000 2.334 177 L HA 0.681 5.016 4.340 -0.008 0.000 0.273 177 L C -1.383 175.486 176.870 -0.002 0.000 1.013 177 L CA -1.062 53.763 54.840 -0.025 0.000 0.816 177 L CB 1.063 43.080 42.059 -0.069 0.000 1.278 177 L HN 0.533 nan 8.230 nan 0.000 0.431 178 L N 4.147 125.376 121.223 0.010 0.000 2.417 178 L HA 0.367 4.702 4.340 -0.008 0.000 0.259 178 L C -1.019 175.864 176.870 0.022 0.000 1.023 178 L CA -0.442 54.408 54.840 0.016 0.000 0.901 178 L CB 1.211 43.282 42.059 0.020 0.000 1.227 178 L HN 0.524 nan 8.230 nan 0.000 0.454 179 D N 1.869 122.281 120.400 0.021 0.000 2.359 179 D HA 0.074 4.709 4.640 -0.008 0.000 0.230 179 D C 1.325 177.642 176.300 0.027 0.000 1.118 179 D CA -0.177 53.839 54.000 0.027 0.000 0.844 179 D CB 1.905 42.724 40.800 0.031 0.000 1.059 179 D HN 0.566 nan 8.370 nan 0.000 0.493 180 T N 0.901 115.472 114.554 0.028 0.000 3.155 180 T HA 0.140 4.485 4.350 -0.008 0.000 0.264 180 T C 0.854 175.569 174.700 0.026 0.000 1.160 180 T CA 0.125 62.240 62.100 0.024 0.000 1.075 180 T CB 0.098 68.980 68.868 0.025 0.000 0.921 180 T HN 0.334 nan 8.240 nan 0.000 0.533 181 A N 0.274 123.113 122.820 0.032 0.000 2.256 181 A HA 0.883 5.198 4.320 -0.008 0.000 0.318 181 A C 1.899 179.504 177.584 0.037 0.000 1.103 181 A CA -0.244 51.815 52.037 0.036 0.000 0.860 181 A CB 0.288 19.314 19.000 0.043 0.000 1.182 181 A HN 0.379 nan 8.150 nan 0.000 0.501 182 A N 0.024 122.867 122.820 0.038 0.000 1.940 182 A HA 0.073 4.388 4.320 -0.008 0.000 0.219 182 A C 1.154 178.766 177.584 0.047 0.000 1.176 182 A CA 1.876 53.936 52.037 0.038 0.000 0.631 182 A CB -0.332 18.691 19.000 0.038 0.000 0.814 182 A HN 0.946 nan 8.150 nan 0.000 0.446 183 R N -2.221 118.312 120.500 0.055 0.000 2.752 183 R HA 0.542 4.877 4.340 -0.008 0.000 0.271 183 R C -0.840 175.505 176.300 0.074 0.000 1.026 183 R CA -0.424 55.716 56.100 0.067 0.000 0.901 183 R CB 1.034 31.377 30.300 0.072 0.000 1.243 183 R HN 0.208 nan 8.270 nan 0.000 0.463 184 V N 0.336 120.305 119.914 0.092 0.000 2.529 184 V HA 0.268 4.383 4.120 -0.008 0.000 0.292 184 V C 0.163 176.312 176.094 0.091 0.000 1.028 184 V CA -0.585 61.771 62.300 0.093 0.000 1.074 184 V CB 0.004 31.912 31.823 0.140 0.000 0.958 184 V HN 0.775 nan 8.190 nan 0.000 0.481 185 L N 1.670 122.924 121.223 0.051 0.000 3.487 185 L HA -0.146 4.189 4.340 -0.008 0.000 0.450 185 L C 1.323 178.256 176.870 0.105 0.000 1.290 185 L CA 1.557 56.428 54.840 0.052 0.000 0.874 185 L CB -2.181 39.884 42.059 0.010 0.000 1.804 185 L HN 1.013 nan 8.230 nan 0.000 0.831 186 E N 0.381 120.637 120.200 0.093 0.000 2.435 186 E HA -0.090 4.255 4.350 -0.008 0.000 0.195 186 E C 1.880 178.545 176.600 0.107 0.000 1.029 186 E CA 0.852 57.313 56.400 0.101 0.000 0.865 186 E CB 0.258 30.004 29.700 0.077 0.000 0.833 186 E HN 0.733 nan 8.360 nan 0.000 0.510 187 R N -0.901 119.661 120.500 0.105 0.000 2.297 187 R HA 0.088 4.423 4.340 -0.008 0.000 0.197 187 R C 1.257 177.633 176.300 0.127 0.000 0.943 187 R CA 0.337 56.496 56.100 0.098 0.000 1.038 187 R CB 0.438 30.787 30.300 0.081 0.000 0.957 187 R HN -0.014 nan 8.270 nan 0.000 0.484 188 V N 0.256 120.275 119.914 0.175 0.000 3.938 188 V HA 0.080 4.195 4.120 -0.008 0.000 0.193 188 V C 1.065 177.297 176.094 0.231 0.000 1.148 188 V CA 0.850 63.284 62.300 0.222 0.000 1.354 188 V CB 0.449 32.509 31.823 0.395 0.000 1.627 188 V HN 0.468 nan 8.190 nan 0.000 0.512 189 T N -0.407 114.313 114.554 0.275 0.000 2.852 189 T HA 0.758 5.103 4.350 -0.008 0.000 0.281 189 T C -0.072 174.840 174.700 0.353 0.000 0.993 189 T CA 0.037 62.350 62.100 0.356 0.000 0.933 189 T CB 1.451 70.511 68.868 0.320 0.000 1.187 189 T HN 0.649 nan 8.240 nan 0.000 0.559 190 A N 0.872 123.908 122.820 0.360 0.000 2.293 190 A HA 0.627 4.942 4.320 -0.008 0.000 0.302 190 A C -1.445 176.191 177.584 0.087 0.000 1.119 190 A CA -1.987 50.149 52.037 0.166 0.000 0.823 190 A CB 0.019 18.951 19.000 -0.113 0.000 1.097 190 A HN 0.646 nan 8.150 nan 0.000 0.491 191 P HA -0.198 nan 4.420 nan 0.000 0.219 191 P C -1.467 175.838 177.300 0.008 0.000 1.158 191 P CA 2.089 65.214 63.100 0.043 0.000 0.895 191 P CB -0.801 30.922 31.700 0.039 0.000 0.792 192 P HA -0.119 nan 4.420 nan 0.000 0.220 192 P C 1.255 178.523 177.300 -0.054 0.000 1.144 192 P CA 1.215 64.265 63.100 -0.084 0.000 0.800 192 P CB -0.271 31.345 31.700 -0.140 0.000 0.772 193 V N -1.683 118.231 119.914 -0.001 0.000 2.581 193 V HA -0.046 4.069 4.120 -0.008 0.000 0.240 193 V C 2.167 178.171 176.094 -0.150 0.000 1.054 193 V CA 1.475 63.770 62.300 -0.009 0.000 1.076 193 V CB -1.280 30.557 31.823 0.024 0.000 0.748 193 V HN 0.025 nan 8.190 nan 0.000 0.474 194 S N 0.875 116.543 115.700 -0.054 0.000 2.440 194 S HA -0.146 4.319 4.470 -0.008 0.000 0.238 194 S C 2.046 176.681 174.600 0.058 0.000 1.010 194 S CA 1.459 59.662 58.200 0.005 0.000 0.972 194 S CB -0.337 62.904 63.200 0.068 0.000 0.774 194 S HN 0.635 nan 8.310 nan 0.000 0.501 195 A N 1.222 124.078 122.820 0.060 0.000 1.861 195 A HA 0.113 4.428 4.320 -0.008 0.000 0.212 195 A C 1.771 179.466 177.584 0.184 0.000 1.199 195 A CA 0.776 52.875 52.037 0.103 0.000 0.613 195 A CB -0.883 18.155 19.000 0.064 0.000 0.846 195 A HN 0.438 nan 8.150 nan 0.000 0.446 196 F N 0.391 120.344 119.950 0.005 0.000 2.045 196 F HA -0.304 4.218 4.527 -0.007 0.000 0.297 196 F C 2.118 178.045 175.800 0.211 0.000 1.114 196 F CA 1.651 59.701 58.000 0.083 0.000 1.207 196 F CB -1.303 37.763 39.000 0.110 0.000 0.964 196 F HN 0.417 nan 8.300 nan 0.000 0.486 197 Y N 0.545 120.735 120.300 -0.184 0.000 1.956 197 Y HA -0.383 4.163 4.550 -0.007 0.000 0.258 197 Y C 2.672 178.462 175.900 -0.184 0.000 1.152 197 Y CA 1.400 59.285 58.100 -0.360 0.000 1.093 197 Y CB -0.967 37.418 38.460 -0.124 0.000 0.945 197 Y HN 0.158 nan 8.280 nan 0.000 0.488 198 E N -0.893 119.433 120.200 0.210 0.000 2.200 198 E HA -0.361 3.984 4.350 -0.008 0.000 0.211 198 E C 2.024 178.699 176.600 0.125 0.000 1.048 198 E CA 1.730 58.236 56.400 0.176 0.000 0.851 198 E CB -0.436 29.358 29.700 0.157 0.000 0.747 198 E HN 0.550 nan 8.360 nan 0.000 0.462 199 H N 0.451 119.550 119.070 0.049 0.000 2.363 199 H HA -0.076 4.476 4.556 -0.008 0.000 0.301 199 H C 2.248 177.558 175.328 -0.030 0.000 1.074 199 H CA 0.920 56.993 56.048 0.043 0.000 1.354 199 H CB -0.042 29.788 29.762 0.113 0.000 1.397 199 H HN 0.135 nan 8.280 nan 0.000 0.516 200 L N 1.137 122.292 121.223 -0.113 0.000 1.994 200 L HA -0.197 4.138 4.340 -0.008 0.000 0.208 200 L C 2.420 179.066 176.870 -0.373 0.000 1.071 200 L CA 1.807 56.459 54.840 -0.315 0.000 0.745 200 L CB -1.213 40.508 42.059 -0.564 0.000 0.892 200 L HN 0.385 nan 8.230 nan 0.000 0.431 201 H N 0.201 119.159 119.070 -0.186 0.000 2.321 201 H HA -0.129 4.423 4.556 -0.008 0.000 0.300 201 H C 2.427 177.681 175.328 -0.124 0.000 1.087 201 H CA 1.603 57.583 56.048 -0.114 0.000 1.319 201 H CB -0.081 29.683 29.762 0.004 0.000 1.379 201 H HN 0.331 nan 8.280 nan 0.000 0.501 202 R N 0.527 121.030 120.500 0.004 0.000 2.097 202 R HA -0.162 4.173 4.340 -0.008 0.000 0.236 202 R C 2.309 178.540 176.300 -0.115 0.000 1.135 202 R CA 1.633 57.703 56.100 -0.051 0.000 0.934 202 R CB -0.167 30.088 30.300 -0.074 0.000 0.846 202 R HN 0.195 nan 8.270 nan 0.000 0.431 203 E N 0.033 120.092 120.200 -0.234 0.000 2.267 203 E HA -0.114 4.231 4.350 -0.008 0.000 0.197 203 E C 1.393 177.893 176.600 -0.167 0.000 0.998 203 E CA 1.215 57.479 56.400 -0.227 0.000 0.830 203 E CB -0.014 29.484 29.700 -0.337 0.000 0.751 203 E HN 0.402 nan 8.360 nan 0.000 0.491 204 A N -1.413 121.289 122.820 -0.197 0.000 2.251 204 A HA 0.423 4.738 4.320 -0.008 0.000 0.209 204 A C 1.711 179.275 177.584 -0.033 0.000 1.187 204 A CA 0.975 52.900 52.037 -0.187 0.000 0.823 204 A CB -0.049 18.666 19.000 -0.476 0.000 0.846 204 A HN 0.295 nan 8.150 nan 0.000 0.486 205 G N -1.706 107.083 108.800 -0.018 0.000 2.278 205 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.210 205 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.210 205 G C 0.257 175.182 174.900 0.042 0.000 1.000 205 G CA -0.117 44.998 45.100 0.025 0.000 0.635 205 G HN 0.729 nan 8.290 nan 0.000 0.495 206 V N 2.683 122.634 119.914 0.062 0.000 2.557 206 V HA 0.249 4.364 4.120 -0.008 0.000 0.301 206 V C 0.595 176.704 176.094 0.026 0.000 1.026 206 V CA 0.559 62.890 62.300 0.051 0.000 1.137 206 V CB 1.437 33.293 31.823 0.055 0.000 0.917 206 V HN 0.414 nan 8.190 nan 0.000 0.484 207 D N 5.889 126.298 120.400 0.015 0.000 2.453 207 D HA 0.217 4.852 4.640 -0.008 0.000 0.223 207 D C -0.116 176.186 176.300 0.004 0.000 1.183 207 D CA -0.187 53.819 54.000 0.009 0.000 0.933 207 D CB 0.266 41.072 40.800 0.010 0.000 1.038 207 D HN 0.445 nan 8.370 nan 0.000 0.513 208 I N 4.331 124.910 120.570 0.014 0.000 2.365 208 I HA 0.263 4.428 4.170 -0.008 0.000 0.291 208 I C 0.700 176.830 176.117 0.021 0.000 1.004 208 I CA -0.572 60.739 61.300 0.018 0.000 1.311 208 I CB 0.920 38.948 38.000 0.047 0.000 1.401 208 I HN 0.228 nan 8.210 nan 0.000 0.491 209 R N 3.741 124.251 120.500 0.017 0.000 2.797 209 R HA 0.325 4.660 4.340 -0.008 0.000 0.274 209 R C -0.527 175.784 176.300 0.018 0.000 1.652 209 R CA -0.617 55.493 56.100 0.016 0.000 1.175 209 R CB 0.579 30.884 30.300 0.008 0.000 1.283 209 R HN 0.679 nan 8.270 nan 0.000 0.513 210 T N -1.416 113.154 114.554 0.026 0.000 2.715 210 T HA 0.332 4.677 4.350 -0.008 0.000 0.320 210 T C 1.469 176.181 174.700 0.021 0.000 1.046 210 T CA 0.522 62.638 62.100 0.028 0.000 0.983 210 T CB 0.518 69.409 68.868 0.038 0.000 1.183 210 T HN 0.864 nan 8.240 nan 0.000 0.522 211 G N -0.337 108.477 108.800 0.022 0.000 2.317 211 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.265 211 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.265 211 G C 0.435 175.341 174.900 0.010 0.000 0.983 211 G CA 1.145 46.255 45.100 0.017 0.000 0.641 211 G HN 1.196 nan 8.290 nan 0.000 0.556 212 T N 0.057 114.615 114.554 0.007 0.000 2.922 212 T HA 0.620 4.965 4.350 -0.008 0.000 0.285 212 T C 0.304 175.001 174.700 -0.005 0.000 1.005 212 T CA -0.050 62.048 62.100 -0.003 0.000 1.061 212 T CB 1.042 69.905 68.868 -0.007 0.000 1.007 212 T HN 0.405 nan 8.240 nan 0.000 0.502 213 Q N 1.226 121.016 119.800 -0.017 0.000 2.712 213 Q HA 0.682 5.017 4.340 -0.008 0.000 0.267 213 Q C -1.160 174.808 176.000 -0.054 0.000 1.062 213 Q CA -1.131 54.659 55.803 -0.022 0.000 0.888 213 Q CB 2.110 30.837 28.738 -0.018 0.000 1.374 213 Q HN 0.440 nan 8.270 nan 0.000 0.498 214 V N 0.596 120.465 119.914 -0.074 0.000 2.513 214 V HA 0.159 4.274 4.120 -0.008 0.000 0.299 214 V C 0.533 176.528 176.094 -0.164 0.000 1.035 214 V CA -0.426 61.777 62.300 -0.161 0.000 0.889 214 V CB 1.346 33.041 31.823 -0.214 0.000 0.988 214 V HN 1.135 nan 8.190 nan 0.000 0.440 215 C N 1.411 120.586 119.300 -0.209 0.000 2.628 215 C HA 0.781 5.236 4.460 -0.008 0.000 0.393 215 C C 0.885 175.755 174.990 -0.199 0.000 1.328 215 C CA 0.357 59.282 59.018 -0.156 0.000 2.079 215 C CB -0.293 27.379 27.740 -0.112 0.000 2.663 215 C HN 1.047 nan 8.230 nan 0.000 0.557 216 G N -0.650 107.949 108.800 -0.335 0.000 2.506 216 G HA2 0.601 4.556 3.960 -0.008 0.000 0.292 216 G HA3 0.601 4.556 3.960 -0.008 0.000 0.292 216 G C -1.633 172.940 174.900 -0.546 0.000 1.425 216 G CA -0.505 44.398 45.100 -0.330 0.000 0.788 216 G HN 0.139 nan 8.290 nan 0.000 0.490 217 F N -0.747 119.140 119.950 -0.105 0.000 2.671 217 F HA 0.733 5.256 4.527 -0.008 0.000 0.373 217 F C 0.549 176.297 175.800 -0.087 0.000 1.122 217 F CA -0.763 57.167 58.000 -0.117 0.000 1.082 217 F CB 2.223 41.104 39.000 -0.199 0.000 1.399 217 F HN 0.400 nan 8.300 nan 0.000 0.509 218 E N 2.115 122.408 120.200 0.155 0.000 2.795 218 E HA 0.290 4.635 4.350 -0.008 0.000 0.226 218 E C -1.279 175.345 176.600 0.040 0.000 1.088 218 E CA -0.455 55.983 56.400 0.063 0.000 0.812 218 E CB 0.549 30.271 29.700 0.037 0.000 1.328 218 E HN 0.549 nan 8.360 nan 0.000 0.410 219 M N 1.459 121.070 119.600 0.019 0.000 2.185 219 M HA 0.362 4.837 4.480 -0.008 0.000 0.357 219 M C 0.398 176.694 176.300 -0.006 0.000 1.260 219 M CA -0.685 54.607 55.300 -0.013 0.000 1.124 219 M CB 0.990 33.568 32.600 -0.038 0.000 1.600 219 M HN 0.192 nan 8.290 nan 0.000 0.467 220 S N 2.025 117.720 115.700 -0.008 0.000 2.540 220 S HA -0.044 4.421 4.470 -0.008 0.000 0.272 220 S C 0.887 175.484 174.600 -0.005 0.000 1.357 220 S CA 0.271 58.468 58.200 -0.004 0.000 1.011 220 S CB 0.050 63.247 63.200 -0.005 0.000 0.852 220 S HN 0.799 nan 8.310 nan 0.000 0.535 221 T N 0.851 115.403 114.554 -0.003 0.000 2.746 221 T HA -0.150 4.195 4.350 -0.008 0.000 0.267 221 T C 1.382 176.079 174.700 -0.004 0.000 1.039 221 T CA 1.853 63.952 62.100 -0.003 0.000 1.142 221 T CB -0.808 68.059 68.868 -0.002 0.000 0.866 221 T HN 0.930 nan 8.240 nan 0.000 0.444 222 D N 0.542 120.939 120.400 -0.004 0.000 2.403 222 D HA -0.056 4.579 4.640 -0.008 0.000 0.227 222 D C 0.793 177.089 176.300 -0.006 0.000 0.995 222 D CA 0.396 54.393 54.000 -0.004 0.000 0.928 222 D CB -0.242 40.556 40.800 -0.004 0.000 0.887 222 D HN 0.457 nan 8.370 nan 0.000 0.529 223 Q N -1.381 118.414 119.800 -0.008 0.000 0.380 223 Q HA -0.315 4.020 4.340 -0.008 0.000 0.326 223 Q C -0.656 175.335 176.000 -0.015 0.000 1.091 223 Q CA 1.291 57.087 55.803 -0.012 0.000 0.214 223 Q CB -0.147 28.585 28.738 -0.010 0.000 5.642 223 Q HN 0.309 nan 8.270 nan 0.000 0.305 224 Q N -1.189 118.598 119.800 -0.022 0.000 2.478 224 Q HA -0.190 4.145 4.340 -0.008 0.000 0.286 224 Q C -1.029 174.955 176.000 -0.026 0.000 1.299 224 Q CA 2.178 57.968 55.803 -0.023 0.000 0.826 224 Q CB -1.406 27.326 28.738 -0.011 0.000 1.199 224 Q HN 0.508 nan 8.270 nan 0.000 0.451 225 K N -1.662 118.714 120.400 -0.040 0.000 2.544 225 K HA 0.734 5.049 4.320 -0.008 0.000 0.282 225 K C -0.839 175.723 176.600 -0.063 0.000 1.020 225 K CA -0.733 55.531 56.287 -0.039 0.000 0.830 225 K CB 1.768 34.256 32.500 -0.021 0.000 1.521 225 K HN -0.105 nan 8.250 nan 0.000 0.376 226 V N 0.955 120.841 119.914 -0.046 0.000 2.817 226 V HA 0.263 4.378 4.120 -0.008 0.000 0.303 226 V C -0.144 175.952 176.094 0.003 0.000 1.151 226 V CA -0.515 61.760 62.300 -0.042 0.000 0.929 226 V CB 1.981 33.740 31.823 -0.106 0.000 1.030 226 V HN 0.998 nan 8.190 nan 0.000 0.427 227 T N 1.327 115.895 114.554 0.023 0.000 2.975 227 T HA 0.646 4.991 4.350 -0.008 0.000 0.257 227 T C 0.180 174.906 174.700 0.043 0.000 1.003 227 T CA 0.623 62.740 62.100 0.028 0.000 0.932 227 T CB 0.988 69.867 68.868 0.018 0.000 1.087 227 T HN 1.113 nan 8.240 nan 0.000 0.512 228 A N 0.774 123.634 122.820 0.068 0.000 2.582 228 A HA 0.630 4.945 4.320 -0.008 0.000 0.297 228 A C -1.568 176.079 177.584 0.105 0.000 1.059 228 A CA -0.666 51.412 52.037 0.068 0.000 0.705 228 A CB 1.005 20.023 19.000 0.031 0.000 1.279 228 A HN 0.067 nan 8.150 nan 0.000 0.404 229 V N 2.782 122.739 119.914 0.071 0.000 2.370 229 V HA 0.425 4.540 4.120 -0.008 0.000 0.279 229 V C -0.041 175.971 176.094 -0.137 0.000 1.029 229 V CA -0.302 61.980 62.300 -0.030 0.000 0.870 229 V CB 1.066 32.908 31.823 0.032 0.000 0.984 229 V HN 0.698 nan 8.190 nan 0.000 0.451 230 L N 4.382 125.453 121.223 -0.253 0.000 2.292 230 L HA 0.500 4.835 4.340 -0.008 0.000 0.284 230 L C -0.392 176.359 176.870 -0.198 0.000 1.065 230 L CA -0.187 54.543 54.840 -0.183 0.000 0.806 230 L CB 1.297 43.259 42.059 -0.161 0.000 1.175 230 L HN 0.620 nan 8.230 nan 0.000 0.431 231 C N 1.843 121.069 119.300 -0.122 0.000 2.382 231 C HA 0.223 4.679 4.460 -0.008 0.000 0.327 231 C C 1.566 176.510 174.990 -0.076 0.000 1.250 231 C CA -0.808 58.150 59.018 -0.100 0.000 1.707 231 C CB 1.485 29.185 27.740 -0.067 0.000 2.272 231 C HN 0.772 nan 8.230 nan 0.000 0.506 232 E N 1.161 121.320 120.200 -0.068 0.000 2.265 232 E HA -0.177 4.168 4.350 -0.008 0.000 0.196 232 E C 1.615 178.193 176.600 -0.036 0.000 0.996 232 E CA 1.124 57.495 56.400 -0.050 0.000 0.832 232 E CB -0.126 29.549 29.700 -0.041 0.000 0.756 232 E HN 0.789 nan 8.360 nan 0.000 0.491 233 D N -0.519 119.860 120.400 -0.035 0.000 2.203 233 D HA -0.182 4.453 4.640 -0.008 0.000 0.199 233 D C 1.432 177.718 176.300 -0.024 0.000 0.997 233 D CA 2.068 56.054 54.000 -0.025 0.000 0.863 233 D CB 0.040 40.827 40.800 -0.023 0.000 0.928 233 D HN 0.307 nan 8.370 nan 0.000 0.458 234 G N -1.541 107.240 108.800 -0.031 0.000 3.131 234 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.198 234 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.198 234 G C 0.574 175.457 174.900 -0.029 0.000 1.435 234 G CA 0.441 45.524 45.100 -0.027 0.000 1.016 234 G HN 0.654 nan 8.290 nan 0.000 0.499 235 T N 0.027 114.565 114.554 -0.026 0.000 2.716 235 T HA 0.394 4.739 4.350 -0.008 0.000 0.335 235 T C 0.316 174.997 174.700 -0.032 0.000 1.081 235 T CA 0.951 63.036 62.100 -0.024 0.000 1.073 235 T CB 1.409 70.265 68.868 -0.020 0.000 0.993 235 T HN 0.854 nan 8.240 nan 0.000 0.547 236 R N 1.424 121.909 120.500 -0.025 0.000 2.507 236 R HA 0.304 4.639 4.340 -0.008 0.000 0.298 236 R C -1.410 174.882 176.300 -0.014 0.000 1.087 236 R CA -0.593 55.491 56.100 -0.027 0.000 0.917 236 R CB 0.526 30.812 30.300 -0.022 0.000 1.173 236 R HN 0.773 nan 8.270 nan 0.000 0.472 237 L N 7.143 128.359 121.223 -0.011 0.000 2.295 237 L HA 0.329 4.664 4.340 -0.008 0.000 0.288 237 L C -1.714 175.170 176.870 0.023 0.000 1.079 237 L CA -1.767 53.077 54.840 0.007 0.000 0.830 237 L CB 1.272 43.338 42.059 0.011 0.000 1.200 237 L HN 0.308 nan 8.230 nan 0.000 0.438 238 P HA 0.076 nan 4.420 nan 0.000 0.264 238 P C -0.880 176.448 177.300 0.047 0.000 1.193 238 P CA -0.071 63.048 63.100 0.032 0.000 0.763 238 P CB 1.230 32.946 31.700 0.026 0.000 0.810 239 A N 3.338 126.191 122.820 0.055 0.000 2.356 239 A HA 0.407 4.722 4.320 -0.008 0.000 0.310 239 A C 0.637 178.249 177.584 0.045 0.000 1.075 239 A CA -0.561 51.513 52.037 0.061 0.000 0.746 239 A CB 1.017 20.073 19.000 0.093 0.000 1.221 239 A HN 0.414 nan 8.150 nan 0.000 0.443 240 D N 0.540 120.962 120.400 0.037 0.000 2.214 240 D HA 0.073 4.708 4.640 -0.008 0.000 0.217 240 D C -0.084 176.227 176.300 0.018 0.000 0.973 240 D CA 1.258 55.271 54.000 0.021 0.000 0.880 240 D CB 0.262 41.069 40.800 0.012 0.000 1.031 240 D HN 0.375 nan 8.370 nan 0.000 0.468 241 L N 0.922 122.157 121.223 0.022 0.000 2.365 241 L HA 0.383 4.719 4.340 -0.008 0.000 0.273 241 L C -1.263 175.634 176.870 0.045 0.000 1.000 241 L CA -0.658 54.193 54.840 0.018 0.000 0.819 241 L CB 2.189 44.246 42.059 -0.004 0.000 1.284 241 L HN -0.301 nan 8.230 nan 0.000 0.418 242 V N 6.500 126.455 119.914 0.069 0.000 2.447 242 V HA 0.466 4.581 4.120 -0.008 0.000 0.292 242 V C -0.112 176.014 176.094 0.053 0.000 1.021 242 V CA -0.438 61.946 62.300 0.139 0.000 0.850 242 V CB 1.336 33.311 31.823 0.254 0.000 1.005 242 V HN 0.592 nan 8.190 nan 0.000 0.426 243 I N 3.836 124.397 120.570 -0.014 0.000 2.359 243 I HA 0.717 4.882 4.170 -0.008 0.000 0.294 243 I C 0.452 176.510 176.117 -0.099 0.000 0.987 243 I CA -0.444 60.775 61.300 -0.136 0.000 1.225 243 I CB 1.805 39.755 38.000 -0.083 0.000 1.366 243 I HN 0.665 nan 8.210 nan 0.000 0.466 244 A N 4.908 127.576 122.820 -0.252 0.000 2.328 244 A HA 0.680 4.995 4.320 -0.008 0.000 0.318 244 A C 0.160 177.797 177.584 0.088 0.000 1.347 244 A CA -0.460 51.540 52.037 -0.062 0.000 0.842 244 A CB 0.505 19.446 19.000 -0.098 0.000 1.148 244 A HN 0.869 nan 8.150 nan 0.000 0.499 245 G N 2.555 111.408 108.800 0.088 0.000 3.565 245 G HA2 0.503 4.458 3.960 -0.008 0.000 0.346 245 G HA3 0.503 4.458 3.960 -0.008 0.000 0.346 245 G C 0.045 174.998 174.900 0.088 0.000 1.363 245 G CA -0.273 44.885 45.100 0.096 0.000 1.134 245 G HN 1.050 nan 8.290 nan 0.000 0.471 246 I N 0.722 121.358 120.570 0.109 0.000 3.010 246 I HA 0.647 4.812 4.170 -0.008 0.000 0.330 246 I C 0.604 176.751 176.117 0.050 0.000 1.334 246 I CA -0.475 60.874 61.300 0.083 0.000 0.945 246 I CB 0.171 38.235 38.000 0.106 0.000 2.027 246 I HN 0.587 nan 8.210 nan 0.000 0.564 247 G N 1.862 110.680 108.800 0.030 0.000 2.746 247 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.685 247 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.685 247 G C -1.601 173.285 174.900 -0.023 0.000 1.350 247 G CA -0.392 44.711 45.100 0.005 0.000 0.837 247 G HN 0.550 nan 8.290 nan 0.000 0.564 248 L N -0.456 120.746 121.223 -0.035 0.000 2.303 248 L HA 0.935 5.270 4.340 -0.008 0.000 0.266 248 L C -0.079 176.763 176.870 -0.047 0.000 1.011 248 L CA -1.170 53.637 54.840 -0.054 0.000 0.818 248 L CB 1.869 43.893 42.059 -0.059 0.000 1.326 248 L HN 0.653 nan 8.230 nan 0.000 0.435 249 I N 4.162 124.699 120.570 -0.055 0.000 2.439 249 I HA 0.353 4.518 4.170 -0.008 0.000 0.283 249 I C -2.259 173.835 176.117 -0.040 0.000 1.023 249 I CA -1.833 59.441 61.300 -0.043 0.000 1.100 249 I CB 1.936 39.908 38.000 -0.048 0.000 1.238 249 I HN 0.455 nan 8.210 nan 0.000 0.445 250 P HA -0.008 nan 4.420 nan 0.000 0.265 250 P C -0.761 176.525 177.300 -0.024 0.000 1.193 250 P CA -0.135 62.951 63.100 -0.023 0.000 0.765 250 P CB 0.550 32.245 31.700 -0.009 0.000 0.823 251 N N 2.035 120.719 118.700 -0.027 0.000 3.243 251 N HA 0.029 4.764 4.740 -0.008 0.000 0.310 251 N C 1.016 176.515 175.510 -0.019 0.000 1.313 251 N CA -0.013 53.021 53.050 -0.026 0.000 1.204 251 N CB -0.737 37.732 38.487 -0.031 0.000 1.483 251 N HN 0.498 nan 8.380 nan 0.000 0.553 252 C N -1.649 117.642 119.300 -0.014 0.000 2.539 252 C HA 0.038 4.493 4.460 -0.008 0.000 0.271 252 C C 2.096 177.080 174.990 -0.010 0.000 1.412 252 C CA -0.524 58.489 59.018 -0.009 0.000 1.729 252 C CB -0.934 26.804 27.740 -0.003 0.000 1.739 252 C HN 0.570 nan 8.230 nan 0.000 0.570 253 E N 1.684 121.876 120.200 -0.013 0.000 2.114 253 E HA -0.306 4.039 4.350 -0.008 0.000 0.199 253 E C 1.867 178.461 176.600 -0.009 0.000 1.008 253 E CA 1.450 57.843 56.400 -0.011 0.000 0.810 253 E CB -0.618 29.074 29.700 -0.013 0.000 0.739 253 E HN 0.538 nan 8.360 nan 0.000 0.456 254 L N 1.124 122.340 121.223 -0.012 0.000 2.131 254 L HA -0.058 4.277 4.340 -0.008 0.000 0.210 254 L C 2.411 179.276 176.870 -0.008 0.000 1.092 254 L CA 1.940 56.774 54.840 -0.011 0.000 0.759 254 L CB -0.593 41.456 42.059 -0.017 0.000 0.903 254 L HN 0.283 nan 8.230 nan 0.000 0.435 255 A N -2.223 120.592 122.820 -0.009 0.000 1.930 255 A HA -0.084 4.231 4.320 -0.008 0.000 0.215 255 A C 2.377 179.960 177.584 -0.001 0.000 1.176 255 A CA 1.449 53.483 52.037 -0.005 0.000 0.632 255 A CB -0.634 18.364 19.000 -0.005 0.000 0.819 255 A HN 0.432 nan 8.150 nan 0.000 0.445 256 S N 0.182 115.880 115.700 -0.004 0.000 2.356 256 S HA -0.046 4.419 4.470 -0.008 0.000 0.223 256 S C 2.097 176.696 174.600 -0.001 0.000 1.032 256 S CA 1.114 59.312 58.200 -0.004 0.000 1.005 256 S CB -0.417 62.779 63.200 -0.006 0.000 0.867 256 S HN 0.774 nan 8.310 nan 0.000 0.449 257 A N 0.248 123.068 122.820 -0.000 0.000 2.248 257 A HA 0.417 4.732 4.320 -0.008 0.000 0.210 257 A C 1.650 179.238 177.584 0.007 0.000 1.174 257 A CA 1.122 53.160 52.037 0.002 0.000 0.750 257 A CB -0.445 18.557 19.000 0.002 0.000 0.780 257 A HN 0.474 nan 8.150 nan 0.000 0.478 258 A N -2.659 120.166 122.820 0.009 0.000 2.508 258 A HA 0.487 4.802 4.320 -0.008 0.000 0.250 258 A C 1.499 179.092 177.584 0.015 0.000 1.208 258 A CA 0.940 52.986 52.037 0.016 0.000 0.960 258 A CB -0.125 18.887 19.000 0.021 0.000 1.099 258 A HN 1.739 nan 8.150 nan 0.000 0.542 259 G N -0.448 108.357 108.800 0.009 0.000 2.141 259 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.231 259 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.231 259 G C 0.038 174.942 174.900 0.006 0.000 0.984 259 G CA 0.205 45.309 45.100 0.007 0.000 0.660 259 G HN 0.439 nan 8.290 nan 0.000 0.525 260 L N 0.315 121.542 121.223 0.006 0.000 2.399 260 L HA 0.491 4.826 4.340 -0.008 0.000 0.266 260 L C 1.043 177.912 176.870 -0.001 0.000 1.114 260 L CA -0.782 54.062 54.840 0.007 0.000 0.804 260 L CB 1.090 43.155 42.059 0.009 0.000 1.146 260 L HN 0.335 nan 8.230 nan 0.000 0.451 261 Q N 1.647 121.444 119.800 -0.004 0.000 2.297 261 Q HA 0.367 4.702 4.340 -0.008 0.000 0.267 261 Q C -1.356 174.633 176.000 -0.019 0.000 1.006 261 Q CA -0.202 55.588 55.803 -0.022 0.000 0.896 261 Q CB 1.108 29.822 28.738 -0.039 0.000 1.186 261 Q HN 0.451 nan 8.270 nan 0.000 0.392 262 V N 3.466 123.364 119.914 -0.027 0.000 3.001 262 V HA 0.473 4.588 4.120 -0.008 0.000 0.314 262 V C -0.902 175.170 176.094 -0.037 0.000 1.099 262 V CA -0.651 61.637 62.300 -0.020 0.000 0.989 262 V CB 2.169 33.984 31.823 -0.012 0.000 1.040 262 V HN 0.952 nan 8.190 nan 0.000 0.434 263 D N 3.170 123.553 120.400 -0.028 0.000 2.686 263 D HA 0.081 4.716 4.640 -0.008 0.000 0.229 263 D C -0.143 176.148 176.300 -0.015 0.000 1.391 263 D CA -0.283 53.693 54.000 -0.039 0.000 0.948 263 D CB -0.079 40.671 40.800 -0.084 0.000 1.513 263 D HN 0.595 nan 8.370 nan 0.000 0.522 264 N N 1.945 120.640 118.700 -0.008 0.000 2.738 264 N HA -0.136 4.599 4.740 -0.008 0.000 0.249 264 N C -0.107 175.413 175.510 0.017 0.000 1.047 264 N CA 1.985 55.036 53.050 0.002 0.000 0.707 264 N CB -1.135 37.353 38.487 0.002 0.000 0.937 264 N HN 1.042 nan 8.380 nan 0.000 0.545 265 G N -0.617 108.194 108.800 0.018 0.000 2.334 265 G HA2 0.115 4.071 3.960 -0.008 0.000 0.566 265 G HA3 0.115 4.071 3.960 -0.008 0.000 0.566 265 G C -0.589 174.336 174.900 0.042 0.000 1.413 265 G CA -0.434 44.688 45.100 0.038 0.000 0.993 265 G HN 0.295 nan 8.290 nan 0.000 0.642 266 I N 0.744 121.345 120.570 0.051 0.000 2.416 266 I HA 0.285 4.450 4.170 -0.008 0.000 0.288 266 I C 0.850 177.026 176.117 0.097 0.000 1.051 266 I CA -0.731 60.600 61.300 0.051 0.000 1.375 266 I CB 1.267 39.288 38.000 0.035 0.000 1.407 266 I HN 0.282 nan 8.210 nan 0.000 0.516 267 V N 7.724 127.690 119.914 0.087 0.000 2.555 267 V HA 0.282 4.397 4.120 -0.008 0.000 0.286 267 V C 0.227 176.440 176.094 0.199 0.000 1.044 267 V CA -0.253 62.138 62.300 0.152 0.000 1.026 267 V CB 0.745 32.584 31.823 0.027 0.000 0.981 267 V HN 0.559 nan 8.190 nan 0.000 0.480 268 I N 1.975 122.739 120.570 0.322 0.000 2.647 268 I HA 0.680 4.845 4.170 -0.008 0.000 0.295 268 I C -0.112 176.198 176.117 0.323 0.000 1.078 268 I CA -0.974 60.481 61.300 0.258 0.000 1.048 268 I CB 2.187 40.295 38.000 0.181 0.000 1.239 268 I HN 0.609 nan 8.210 nan 0.000 0.421 269 N N 3.000 121.842 118.700 0.237 0.000 2.381 269 N HA 0.059 4.794 4.740 -0.008 0.000 0.289 269 N C 0.650 176.235 175.510 0.125 0.000 1.288 269 N CA -0.130 53.050 53.050 0.216 0.000 0.960 269 N CB 0.229 38.831 38.487 0.193 0.000 1.116 269 N HN 0.766 nan 8.380 nan 0.000 0.557 270 E N -1.657 118.583 120.200 0.067 0.000 2.265 270 E HA -0.155 4.190 4.350 -0.008 0.000 0.196 270 E C 0.239 176.732 176.600 -0.178 0.000 0.996 270 E CA 1.238 57.597 56.400 -0.068 0.000 0.832 270 E CB -0.231 29.390 29.700 -0.133 0.000 0.756 270 E HN 0.538 nan 8.360 nan 0.000 0.491 271 H N -0.431 118.656 119.070 0.028 0.000 2.487 271 H HA 0.139 4.690 4.556 -0.008 0.000 0.290 271 H C 0.236 175.568 175.328 0.006 0.000 1.081 271 H CA 0.419 56.475 56.048 0.013 0.000 1.116 271 H CB 0.376 30.150 29.762 0.020 0.000 1.560 271 H HN 0.078 nan 8.280 nan 0.000 0.548 272 M N -0.283 119.364 119.600 0.078 0.000 2.751 272 M HA -0.240 4.235 4.480 -0.008 0.000 0.199 272 M C -0.261 176.077 176.300 0.062 0.000 0.550 272 M CA 0.759 56.084 55.300 0.042 0.000 0.640 272 M CB -2.654 29.944 32.600 -0.005 0.000 2.351 272 M HN 0.372 nan 8.290 nan 0.000 0.613 273 Q N 0.208 120.068 119.800 0.100 0.000 2.235 273 Q HA 0.634 4.969 4.340 -0.008 0.000 0.256 273 Q C 1.031 177.084 176.000 0.089 0.000 0.951 273 Q CA -0.065 55.787 55.803 0.082 0.000 0.890 273 Q CB 1.723 30.513 28.738 0.086 0.000 1.279 273 Q HN 0.481 nan 8.270 nan 0.000 0.444 274 T N -2.235 112.355 114.554 0.061 0.000 2.867 274 T HA 0.192 4.537 4.350 -0.008 0.000 0.286 274 T C 1.134 175.867 174.700 0.055 0.000 1.022 274 T CA -0.385 61.750 62.100 0.058 0.000 0.933 274 T CB 0.722 69.609 68.868 0.032 0.000 1.280 274 T HN 0.471 nan 8.240 nan 0.000 0.566 275 S N 0.399 116.124 115.700 0.042 0.000 2.387 275 S HA -0.086 4.379 4.470 -0.008 0.000 0.230 275 S C 0.811 175.434 174.600 0.037 0.000 1.035 275 S CA 1.263 59.485 58.200 0.036 0.000 1.014 275 S CB -0.620 62.593 63.200 0.022 0.000 0.836 275 S HN 0.847 nan 8.310 nan 0.000 0.466 276 D N 1.083 121.505 120.400 0.037 0.000 2.295 276 D HA 0.221 4.856 4.640 -0.008 0.000 0.248 276 D C -2.000 174.327 176.300 0.045 0.000 1.154 276 D CA -2.472 51.554 54.000 0.044 0.000 0.857 276 D CB 1.447 42.278 40.800 0.052 0.000 1.117 276 D HN -0.081 nan 8.370 nan 0.000 0.468 277 P HA -0.072 nan 4.420 nan 0.000 0.218 277 P C 1.216 178.543 177.300 0.045 0.000 1.148 277 P CA 0.964 64.088 63.100 0.041 0.000 0.822 277 P CB 0.240 31.960 31.700 0.033 0.000 0.784 278 L N -2.010 119.254 121.223 0.068 0.000 2.558 278 L HA 0.122 4.457 4.340 -0.008 0.000 0.225 278 L C 0.894 177.782 176.870 0.030 0.000 1.128 278 L CA 0.155 55.049 54.840 0.090 0.000 0.868 278 L CB -0.305 41.868 42.059 0.189 0.000 1.006 278 L HN -0.057 nan 8.230 nan 0.000 0.454 279 I N 0.549 121.122 120.570 0.005 0.000 2.362 279 I HA 0.298 4.463 4.170 -0.008 0.000 0.289 279 I C -0.164 175.932 176.117 -0.035 0.000 0.994 279 I CA -0.091 61.174 61.300 -0.058 0.000 1.158 279 I CB 1.627 39.596 38.000 -0.052 0.000 1.315 279 I HN 0.012 nan 8.210 nan 0.000 0.451 280 M N 4.733 124.297 119.600 -0.061 0.000 2.705 280 M HA 0.812 5.287 4.480 -0.008 0.000 0.311 280 M C -0.443 175.830 176.300 -0.045 0.000 1.214 280 M CA -0.701 54.577 55.300 -0.036 0.000 0.920 280 M CB 2.422 34.995 32.600 -0.045 0.000 1.687 280 M HN 0.635 nan 8.290 nan 0.000 0.481 281 A N 1.033 123.839 122.820 -0.023 0.000 2.475 281 A HA 0.912 5.227 4.320 -0.008 0.000 0.301 281 A C -1.608 175.955 177.584 -0.034 0.000 1.059 281 A CA -0.744 51.279 52.037 -0.023 0.000 0.710 281 A CB 2.075 21.081 19.000 0.009 0.000 1.288 281 A HN 0.690 nan 8.150 nan 0.000 0.408 282 V N 0.760 120.646 119.914 -0.046 0.000 3.147 282 V HA 0.817 4.932 4.120 -0.008 0.000 0.299 282 V C 0.282 176.341 176.094 -0.058 0.000 1.302 282 V CA 1.250 63.509 62.300 -0.067 0.000 1.015 282 V CB 1.640 33.413 31.823 -0.083 0.000 1.086 282 V HN 2.952 nan 8.190 nan 0.000 0.437 283 G N 4.926 113.685 108.800 -0.069 0.000 2.466 283 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.218 283 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.218 283 G C -0.138 174.747 174.900 -0.026 0.000 1.237 283 G CA 0.407 45.472 45.100 -0.057 0.000 0.954 283 G HN 0.904 nan 8.290 nan 0.000 0.580 284 D N 0.116 120.496 120.400 -0.032 0.000 2.347 284 D HA 0.059 4.694 4.640 -0.008 0.000 0.215 284 D C 2.322 178.623 176.300 0.001 0.000 0.976 284 D CA 1.540 55.529 54.000 -0.020 0.000 0.884 284 D CB -0.327 40.444 40.800 -0.049 0.000 0.915 284 D HN 0.893 nan 8.370 nan 0.000 0.526 285 C N -0.664 118.636 119.300 0.001 0.000 2.697 285 C HA 0.691 5.146 4.460 -0.008 0.000 0.267 285 C C 1.112 176.127 174.990 0.042 0.000 1.278 285 C CA -0.833 58.191 59.018 0.009 0.000 1.708 285 C CB -1.053 26.681 27.740 -0.009 0.000 1.860 285 C HN 0.101 nan 8.230 nan 0.000 0.589 286 A N 1.325 124.188 122.820 0.071 0.000 2.276 286 A HA 0.692 5.007 4.320 -0.008 0.000 0.316 286 A C -0.093 177.639 177.584 0.246 0.000 1.229 286 A CA -0.438 51.677 52.037 0.131 0.000 0.851 286 A CB 0.324 19.382 19.000 0.098 0.000 1.165 286 A HN 0.639 nan 8.150 nan 0.000 0.513 287 R N 2.589 123.240 120.500 0.251 0.000 2.207 287 R HA 0.599 4.934 4.340 -0.008 0.000 0.334 287 R C -1.145 175.446 176.300 0.484 0.000 1.013 287 R CA -0.267 56.014 56.100 0.301 0.000 0.858 287 R CB 0.317 30.749 30.300 0.220 0.000 1.094 287 R HN 0.725 nan 8.270 nan 0.000 0.457 288 F N 0.636 120.721 119.950 0.225 0.000 2.603 288 F HA 0.414 4.936 4.527 -0.009 0.000 0.317 288 F C -0.940 174.719 175.800 -0.236 0.000 1.066 288 F CA -1.544 56.503 58.000 0.078 0.000 0.941 288 F CB 0.940 39.935 39.000 -0.008 0.000 1.291 288 F HN 0.480 nan 8.300 nan 0.000 0.472 289 H N 0.973 119.489 119.070 -0.924 0.000 2.690 289 H HA 0.387 4.938 4.556 -0.008 0.000 0.314 289 H C -0.563 174.455 175.328 -0.517 0.000 1.069 289 H CA 0.117 55.449 56.048 -1.193 0.000 1.436 289 H CB 1.103 29.968 29.762 -1.495 0.000 1.462 289 H HN 0.782 nan 8.280 nan 0.000 0.511 290 S N 3.931 119.101 115.700 -0.883 0.000 2.422 290 S HA 0.041 4.506 4.470 -0.008 0.000 0.298 290 S C 1.125 175.483 174.600 -0.403 0.000 1.118 290 S CA -0.633 57.320 58.200 -0.412 0.000 1.083 290 S CB 1.100 64.146 63.200 -0.257 0.000 0.971 290 S HN 0.946 nan 8.310 nan 0.000 0.478 291 Q N 4.106 123.821 119.800 -0.142 0.000 2.167 291 Q HA -0.033 4.302 4.340 -0.008 0.000 0.202 291 Q C 1.412 177.328 176.000 -0.140 0.000 0.970 291 Q CA 1.267 57.030 55.803 -0.068 0.000 0.855 291 Q CB -0.104 28.628 28.738 -0.011 0.000 0.911 291 Q HN 0.912 nan 8.270 nan 0.000 0.438 292 L N -0.768 120.311 121.223 -0.240 0.000 2.141 292 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 292 L C 1.012 177.557 176.870 -0.541 0.000 1.094 292 L CA 1.140 55.721 54.840 -0.430 0.000 0.763 292 L CB -0.056 41.619 42.059 -0.639 0.000 0.908 292 L HN 0.298 nan 8.230 nan 0.000 0.437 293 Y N -2.540 117.703 120.300 -0.095 0.000 2.588 293 Y HA 0.126 4.671 4.550 -0.008 0.000 0.247 293 Y C 0.317 176.132 175.900 -0.141 0.000 1.157 293 Y CA -0.872 57.174 58.100 -0.090 0.000 1.215 293 Y CB 0.371 38.776 38.460 -0.091 0.000 1.245 293 Y HN 0.025 nan 8.280 nan 0.000 0.534 294 D N 2.968 123.292 120.400 -0.127 0.000 2.894 294 D HA -0.223 4.412 4.640 -0.008 0.000 0.216 294 D C -0.230 175.949 176.300 -0.202 0.000 1.245 294 D CA 1.172 55.052 54.000 -0.199 0.000 0.728 294 D CB -0.333 40.504 40.800 0.062 0.000 0.924 294 D HN 0.711 nan 8.370 nan 0.000 0.395 295 R N 0.158 120.347 120.500 -0.518 0.000 2.728 295 R HA 0.471 4.806 4.340 -0.008 0.000 0.274 295 R C -1.493 174.573 176.300 -0.391 0.000 1.032 295 R CA -1.065 54.910 56.100 -0.208 0.000 0.866 295 R CB 0.176 30.460 30.300 -0.028 0.000 1.263 295 R HN -0.045 nan 8.270 nan 0.000 0.475 296 W N 2.687 123.909 121.300 -0.129 0.000 2.387 296 W HA 0.428 5.083 4.660 -0.009 0.000 0.310 296 W C 0.547 176.924 176.519 -0.237 0.000 1.181 296 W CA -0.051 57.198 57.345 -0.160 0.000 1.333 296 W CB 1.224 30.665 29.460 -0.031 0.000 1.286 296 W HN 0.526 nan 8.180 nan 0.000 0.455 297 V N 1.594 121.313 119.914 -0.325 0.000 3.284 297 V HA 0.758 4.873 4.120 -0.008 0.000 0.309 297 V C -0.534 175.404 176.094 -0.261 0.000 1.190 297 V CA -1.724 60.392 62.300 -0.307 0.000 1.038 297 V CB 2.093 33.684 31.823 -0.386 0.000 1.198 297 V HN 0.482 nan 8.190 nan 0.000 0.465 298 R N 1.146 121.588 120.500 -0.096 0.000 2.867 298 R HA 0.490 4.825 4.340 -0.008 0.000 0.288 298 R C -1.822 174.513 176.300 0.059 0.000 1.360 298 R CA -0.524 55.617 56.100 0.067 0.000 1.042 298 R CB 0.879 31.215 30.300 0.060 0.000 1.287 298 R HN 0.786 nan 8.270 nan 0.000 0.404 299 I N 2.708 123.362 120.570 0.140 0.000 2.499 299 I HA 0.259 4.424 4.170 -0.008 0.000 0.296 299 I C 0.181 176.285 176.117 -0.022 0.000 0.992 299 I CA -0.420 60.906 61.300 0.043 0.000 1.297 299 I CB 1.706 39.759 38.000 0.087 0.000 1.410 299 I HN 0.686 nan 8.210 nan 0.000 0.507 300 E N 3.577 123.708 120.200 -0.115 0.000 3.167 300 E HA 0.285 4.630 4.350 -0.008 0.000 0.212 300 E C -0.711 175.748 176.600 -0.235 0.000 1.143 300 E CA -0.278 56.032 56.400 -0.150 0.000 1.002 300 E CB 0.941 30.548 29.700 -0.156 0.000 1.315 300 E HN 0.681 nan 8.360 nan 0.000 0.422 301 S N -1.358 114.224 115.700 -0.197 0.000 2.651 301 S HA 0.355 4.820 4.470 -0.008 0.000 0.279 301 S C 0.724 175.215 174.600 -0.182 0.000 1.148 301 S CA -0.800 57.257 58.200 -0.238 0.000 0.837 301 S CB 1.539 64.602 63.200 -0.229 0.000 1.138 301 S HN 0.027 nan 8.310 nan 0.000 0.478 302 V N 1.488 121.294 119.914 -0.180 0.000 2.323 302 V HA 0.027 4.142 4.120 -0.008 0.000 0.244 302 V C -0.995 175.016 176.094 -0.138 0.000 1.041 302 V CA 1.532 63.776 62.300 -0.093 0.000 1.025 302 V CB -1.675 30.178 31.823 0.050 0.000 0.656 302 V HN 0.704 nan 8.190 nan 0.000 0.451 303 P HA -0.175 nan 4.420 nan 0.000 0.215 303 P C 1.610 178.792 177.300 -0.198 0.000 1.157 303 P CA 1.725 64.602 63.100 -0.371 0.000 0.868 303 P CB -0.182 30.950 31.700 -0.948 0.000 0.788 304 N N -0.367 118.229 118.700 -0.173 0.000 2.061 304 N HA -0.226 4.509 4.740 -0.008 0.000 0.193 304 N C 1.644 177.079 175.510 -0.125 0.000 1.030 304 N CA 1.671 54.652 53.050 -0.116 0.000 0.856 304 N CB -0.386 38.061 38.487 -0.066 0.000 1.023 304 N HN -0.036 nan 8.380 nan 0.000 0.424 305 A N 1.699 124.453 122.820 -0.110 0.000 1.883 305 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 305 A C 2.428 179.963 177.584 -0.082 0.000 1.186 305 A CA 1.123 53.104 52.037 -0.094 0.000 0.624 305 A CB -0.867 18.085 19.000 -0.079 0.000 0.822 305 A HN 0.353 nan 8.150 nan 0.000 0.444 306 L N -0.940 120.242 121.223 -0.069 0.000 1.989 306 L HA -0.249 4.086 4.340 -0.008 0.000 0.211 306 L C 2.749 179.589 176.870 -0.049 0.000 1.071 306 L CA 2.087 56.901 54.840 -0.044 0.000 0.749 306 L CB -0.610 41.435 42.059 -0.023 0.000 0.890 306 L HN 0.646 nan 8.230 nan 0.000 0.431 307 E N -0.065 120.099 120.200 -0.060 0.000 2.058 307 E HA -0.277 4.068 4.350 -0.008 0.000 0.194 307 E C 2.208 178.748 176.600 -0.100 0.000 0.997 307 E CA 1.423 57.785 56.400 -0.062 0.000 0.801 307 E CB -0.009 29.657 29.700 -0.057 0.000 0.746 307 E HN 0.497 nan 8.360 nan 0.000 0.450 308 Q N -0.171 119.542 119.800 -0.146 0.000 2.124 308 Q HA -0.156 4.179 4.340 -0.008 0.000 0.202 308 Q C 2.205 178.135 176.000 -0.117 0.000 0.977 308 Q CA 1.223 56.921 55.803 -0.176 0.000 0.850 308 Q CB -0.135 28.468 28.738 -0.225 0.000 0.901 308 Q HN 0.369 nan 8.270 nan 0.000 0.429 309 A N 1.627 124.392 122.820 -0.091 0.000 1.877 309 A HA -0.195 4.120 4.320 -0.008 0.000 0.216 309 A C 2.042 179.593 177.584 -0.056 0.000 1.186 309 A CA 1.196 53.192 52.037 -0.069 0.000 0.620 309 A CB -0.379 18.590 19.000 -0.051 0.000 0.822 309 A HN 0.199 nan 8.150 nan 0.000 0.443 310 R N -0.072 120.402 120.500 -0.043 0.000 2.096 310 R HA -0.139 4.196 4.340 -0.008 0.000 0.235 310 R C 2.189 178.471 176.300 -0.031 0.000 1.127 310 R CA 1.506 57.590 56.100 -0.026 0.000 0.968 310 R CB -0.601 29.690 30.300 -0.015 0.000 0.861 310 R HN 0.645 nan 8.270 nan 0.000 0.440 311 K N 1.164 121.535 120.400 -0.049 0.000 2.026 311 K HA -0.097 4.218 4.320 -0.008 0.000 0.208 311 K C 2.198 178.775 176.600 -0.038 0.000 1.048 311 K CA 1.162 57.419 56.287 -0.049 0.000 0.929 311 K CB -0.088 32.363 32.500 -0.082 0.000 0.713 311 K HN 0.068 nan 8.250 nan 0.000 0.439 312 I N 0.845 121.382 120.570 -0.055 0.000 2.226 312 I HA -0.268 3.897 4.170 -0.008 0.000 0.245 312 I C 2.372 178.456 176.117 -0.055 0.000 1.100 312 I CA 1.210 62.477 61.300 -0.055 0.000 1.374 312 I CB -0.242 37.709 38.000 -0.082 0.000 1.057 312 I HN 0.268 nan 8.210 nan 0.000 0.413 313 A N 0.430 123.217 122.820 -0.055 0.000 1.972 313 A HA -0.151 4.164 4.320 -0.008 0.000 0.219 313 A C 2.474 180.062 177.584 0.006 0.000 1.169 313 A CA 1.800 53.810 52.037 -0.044 0.000 0.635 313 A CB -0.707 18.275 19.000 -0.030 0.000 0.810 313 A HN 0.448 nan 8.150 nan 0.000 0.446 314 A N 0.044 122.871 122.820 0.012 0.000 1.872 314 A HA 0.001 4.316 4.320 -0.008 0.000 0.214 314 A C 2.109 179.726 177.584 0.054 0.000 1.187 314 A CA 1.318 53.376 52.037 0.035 0.000 0.614 314 A CB -0.577 18.436 19.000 0.023 0.000 0.826 314 A HN 0.458 nan 8.150 nan 0.000 0.442 315 I N -0.037 120.563 120.570 0.050 0.000 2.127 315 I HA -0.294 3.871 4.170 -0.008 0.000 0.241 315 I C 2.300 178.467 176.117 0.083 0.000 1.075 315 I CA 1.428 62.777 61.300 0.081 0.000 1.334 315 I CB -0.427 37.632 38.000 0.099 0.000 1.040 315 I HN 0.279 nan 8.210 nan 0.000 0.405 316 L N -0.265 120.995 121.223 0.062 0.000 2.265 316 L HA -0.200 4.135 4.340 -0.008 0.000 0.215 316 L C 2.027 179.049 176.870 0.253 0.000 1.117 316 L CA 0.714 55.621 54.840 0.112 0.000 0.782 316 L CB -0.480 41.551 42.059 -0.046 0.000 0.914 316 L HN 0.414 nan 8.230 nan 0.000 0.441 317 C N 0.196 119.615 119.300 0.198 0.000 2.754 317 C HA 0.342 4.797 4.460 -0.008 0.000 0.276 317 C C 1.785 176.850 174.990 0.125 0.000 1.264 317 C CA 0.142 59.288 59.018 0.213 0.000 1.700 317 C CB -1.077 26.773 27.740 0.183 0.000 1.885 317 C HN 0.786 nan 8.230 nan 0.000 0.607 318 G N 1.593 110.456 108.800 0.106 0.000 2.153 318 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.252 318 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.252 318 G C -0.085 174.852 174.900 0.061 0.000 0.994 318 G CA 0.211 45.355 45.100 0.074 0.000 0.698 318 G HN 0.614 nan 8.290 nan 0.000 0.521 319 K N -0.393 120.044 120.400 0.062 0.000 2.118 319 K HA 0.601 4.916 4.320 -0.008 0.000 0.254 319 K C 0.369 176.996 176.600 0.046 0.000 0.961 319 K CA -0.800 55.516 56.287 0.048 0.000 0.876 319 K CB 2.729 35.255 32.500 0.044 0.000 1.077 319 K HN 0.235 nan 8.250 nan 0.000 0.440 320 V N 4.340 124.276 119.914 0.036 0.000 2.450 320 V HA 0.085 4.201 4.120 -0.008 0.000 0.281 320 V C -2.203 173.902 176.094 0.019 0.000 1.019 320 V CA -1.282 61.036 62.300 0.031 0.000 1.062 320 V CB -0.073 31.764 31.823 0.023 0.000 0.979 320 V HN 0.570 nan 8.190 nan 0.000 0.477 321 P HA 0.216 nan 4.420 nan 0.000 0.269 321 P C -0.654 176.639 177.300 -0.011 0.000 1.215 321 P CA -0.212 62.885 63.100 -0.005 0.000 0.780 321 P CB 0.316 32.002 31.700 -0.023 0.000 0.898 322 R N 1.388 121.881 120.500 -0.012 0.000 2.528 322 R HA 0.259 4.594 4.340 -0.008 0.000 0.271 322 R C -0.658 175.631 176.300 -0.020 0.000 1.056 322 R CA -0.642 55.452 56.100 -0.011 0.000 1.117 322 R CB 0.413 30.710 30.300 -0.004 0.000 1.085 322 R HN 0.351 nan 8.270 nan 0.000 0.530 323 D N 1.712 122.102 120.400 -0.017 0.000 2.478 323 D HA -0.093 4.542 4.640 -0.008 0.000 0.234 323 D C -0.048 176.241 176.300 -0.019 0.000 1.154 323 D CA 0.552 54.539 54.000 -0.021 0.000 0.874 323 D CB 0.571 41.359 40.800 -0.019 0.000 1.198 323 D HN 0.503 nan 8.370 nan 0.000 0.455 324 E N -0.123 120.063 120.200 -0.022 0.000 2.414 324 E HA 0.265 4.610 4.350 -0.008 0.000 0.263 324 E C -0.926 175.675 176.600 0.001 0.000 1.000 324 E CA -0.400 55.993 56.400 -0.012 0.000 0.914 324 E CB 0.586 30.282 29.700 -0.006 0.000 0.948 324 E HN 0.459 nan 8.360 nan 0.000 0.444 325 A N 3.131 125.971 122.820 0.033 0.000 2.322 325 A HA 0.684 4.999 4.320 -0.008 0.000 0.327 325 A C -0.543 177.100 177.584 0.098 0.000 1.134 325 A CA -0.171 51.900 52.037 0.058 0.000 0.831 325 A CB 1.385 20.445 19.000 0.099 0.000 1.288 325 A HN 0.758 nan 8.150 nan 0.000 0.472 326 A N 2.290 125.169 122.820 0.099 0.000 2.546 326 A HA 0.516 4.831 4.320 -0.008 0.000 0.243 326 A C -2.028 175.746 177.584 0.316 0.000 1.063 326 A CA -0.710 51.418 52.037 0.152 0.000 0.757 326 A CB -0.673 18.388 19.000 0.101 0.000 0.991 326 A HN 0.599 nan 8.150 nan 0.000 0.503 327 P HA 0.331 nan 4.420 nan 0.000 0.274 327 P C -0.394 177.200 177.300 0.489 0.000 1.237 327 P CA 0.019 63.310 63.100 0.320 0.000 0.793 327 P CB 0.632 32.483 31.700 0.253 0.000 0.977 328 W N 0.994 122.443 121.300 0.247 0.000 2.874 328 W HA 0.665 5.320 4.660 -0.009 0.000 0.403 328 W C -2.178 174.640 176.519 0.497 0.000 1.144 328 W CA -1.001 56.558 57.345 0.357 0.000 1.175 328 W CB 0.345 30.016 29.460 0.351 0.000 1.483 328 W HN 0.567 nan 8.180 nan 0.000 0.591 329 F N -0.382 119.941 119.950 0.621 0.000 2.985 329 F HA 0.587 5.109 4.527 -0.009 0.000 0.332 329 F C -2.305 173.748 175.800 0.421 0.000 1.126 329 F CA -1.791 56.414 58.000 0.342 0.000 0.884 329 F CB 0.254 39.169 39.000 -0.141 0.000 1.361 329 F HN 0.695 nan 8.300 nan 0.000 0.450 330 W N 0.666 121.838 121.300 -0.213 0.000 2.992 330 W HA 0.834 5.488 4.660 -0.009 0.000 0.342 330 W C -1.445 174.977 176.519 -0.161 0.000 1.176 330 W CA -1.079 56.044 57.345 -0.370 0.000 1.118 330 W CB 1.614 30.988 29.460 -0.143 0.000 1.457 330 W HN 0.966 nan 8.180 nan 0.000 0.573 331 S N 1.943 117.611 115.700 -0.053 0.000 2.417 331 S HA 0.106 4.571 4.470 -0.008 0.000 0.189 331 S C -1.240 173.407 174.600 0.079 0.000 1.005 331 S CA -0.743 57.464 58.200 0.012 0.000 1.116 331 S CB -0.703 62.616 63.200 0.199 0.000 1.343 331 S HN 0.492 nan 8.310 nan 0.000 0.406 332 D N 3.623 124.096 120.400 0.121 0.000 2.383 332 D HA 0.180 4.815 4.640 -0.008 0.000 0.252 332 D C -0.173 176.130 176.300 0.005 0.000 1.166 332 D CA -0.141 53.909 54.000 0.083 0.000 0.879 332 D CB 0.715 41.584 40.800 0.115 0.000 1.164 332 D HN 0.545 nan 8.370 nan 0.000 0.462 333 Q N 1.631 121.419 119.800 -0.021 0.000 2.337 333 Q HA 0.337 4.672 4.340 -0.008 0.000 0.270 333 Q C -0.672 175.312 176.000 -0.027 0.000 1.043 333 Q CA -0.830 54.896 55.803 -0.128 0.000 0.794 333 Q CB 1.977 30.637 28.738 -0.129 0.000 1.281 333 Q HN 0.442 nan 8.270 nan 0.000 0.446 334 Y N -0.098 120.199 120.300 -0.006 0.000 2.893 334 Y HA -0.482 4.063 4.550 -0.009 0.000 0.458 334 Y C 1.738 177.645 175.900 0.012 0.000 1.197 334 Y CA 1.365 59.466 58.100 0.000 0.000 2.417 334 Y CB -0.577 37.871 38.460 -0.019 0.000 1.230 334 Y HN 0.821 nan 8.280 nan 0.000 0.639 335 E N 0.732 121.053 120.200 0.202 0.000 2.204 335 E HA -0.038 4.307 4.350 -0.008 0.000 0.194 335 E C 0.160 176.821 176.600 0.102 0.000 0.989 335 E CA 1.271 57.741 56.400 0.116 0.000 0.824 335 E CB -0.241 29.518 29.700 0.099 0.000 0.756 335 E HN 0.445 nan 8.360 nan 0.000 0.477 336 I N 2.720 123.371 120.570 0.136 0.000 2.742 336 I HA 0.003 4.168 4.170 -0.008 0.000 0.287 336 I C 0.752 176.922 176.117 0.087 0.000 1.186 336 I CA 0.352 61.727 61.300 0.125 0.000 1.417 336 I CB 0.410 38.521 38.000 0.185 0.000 1.377 336 I HN 0.061 nan 8.210 nan 0.000 0.556 337 G N 7.873 116.704 108.800 0.051 0.000 2.350 337 G HA2 0.567 4.522 3.960 -0.008 0.000 0.306 337 G HA3 0.567 4.522 3.960 -0.008 0.000 0.306 337 G C -0.484 174.410 174.900 -0.010 0.000 1.094 337 G CA -0.565 44.546 45.100 0.019 0.000 0.953 337 G HN 0.476 nan 8.290 nan 0.000 0.420 338 L N 2.480 123.709 121.223 0.011 0.000 2.307 338 L HA 0.616 4.951 4.340 -0.008 0.000 0.284 338 L C 0.059 176.826 176.870 -0.172 0.000 1.023 338 L CA -0.660 54.169 54.840 -0.018 0.000 0.810 338 L CB 1.715 43.847 42.059 0.122 0.000 1.231 338 L HN 0.385 nan 8.230 nan 0.000 0.423 339 K N 4.737 124.905 120.400 -0.386 0.000 2.550 339 K HA 0.664 4.979 4.320 -0.008 0.000 0.252 339 K C -1.426 174.725 176.600 -0.749 0.000 0.943 339 K CA -0.617 55.191 56.287 -0.799 0.000 0.806 339 K CB 2.868 34.468 32.500 -1.500 0.000 1.289 339 K HN 0.489 nan 8.250 nan 0.000 0.435 340 M N 2.120 121.431 119.600 -0.482 0.000 2.465 340 M HA 0.494 4.969 4.480 -0.008 0.000 0.316 340 M C -1.041 175.598 176.300 0.565 0.000 1.121 340 M CA -1.232 54.088 55.300 0.033 0.000 0.934 340 M CB 2.431 34.960 32.600 -0.119 0.000 1.692 340 M HN 0.400 nan 8.290 nan 0.000 0.444 341 V N 1.844 122.032 119.914 0.456 0.000 2.769 341 V HA 0.978 5.093 4.120 -0.008 0.000 0.312 341 V C 0.126 176.346 176.094 0.209 0.000 1.061 341 V CA 0.613 63.108 62.300 0.325 0.000 0.931 341 V CB 1.680 33.495 31.823 -0.013 0.000 1.010 341 V HN 1.076 nan 8.190 nan 0.000 0.433 342 G N 4.319 113.275 108.800 0.260 0.000 2.806 342 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.236 342 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.236 342 G C -0.917 174.062 174.900 0.131 0.000 1.387 342 G CA 0.073 45.345 45.100 0.287 0.000 0.884 342 G HN 1.207 nan 8.290 nan 0.000 0.560 343 L N 0.393 121.567 121.223 -0.082 0.000 2.334 343 L HA 0.534 4.869 4.340 -0.008 0.000 0.276 343 L C 1.688 178.339 176.870 -0.366 0.000 1.014 343 L CA -0.223 54.423 54.840 -0.323 0.000 0.815 343 L CB 2.000 43.702 42.059 -0.595 0.000 1.268 343 L HN 0.917 nan 8.230 nan 0.000 0.428 344 S N -0.419 115.100 115.700 -0.302 0.000 2.421 344 S HA -0.025 4.440 4.470 -0.008 0.000 0.224 344 S C 0.724 175.344 174.600 0.035 0.000 1.035 344 S CA -0.134 57.904 58.200 -0.270 0.000 0.953 344 S CB -0.062 62.816 63.200 -0.536 0.000 0.810 344 S HN 0.683 nan 8.310 nan 0.000 0.497 345 E N 2.414 122.600 120.200 -0.024 0.000 3.311 345 E HA -0.019 4.326 4.350 -0.008 0.000 0.264 345 E C 0.821 177.443 176.600 0.036 0.000 0.875 345 E CA 1.344 57.752 56.400 0.014 0.000 0.969 345 E CB -0.619 29.044 29.700 -0.061 0.000 0.910 345 E HN 0.854 nan 8.360 nan 0.000 0.548 346 G N 4.088 112.926 108.800 0.063 0.000 2.289 346 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.280 346 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.280 346 G C -0.343 174.614 174.900 0.096 0.000 1.089 346 G CA 0.475 45.597 45.100 0.036 0.000 0.939 346 G HN 0.678 nan 8.290 nan 0.000 0.499 347 Y N -0.997 119.365 120.300 0.103 0.000 2.457 347 Y HA 0.669 5.214 4.550 -0.008 0.000 0.333 347 Y C 0.745 176.698 175.900 0.088 0.000 1.119 347 Y CA -1.109 57.068 58.100 0.127 0.000 1.143 347 Y CB 1.540 40.139 38.460 0.232 0.000 1.230 347 Y HN 0.108 nan 8.280 nan 0.000 0.469 348 D N 0.660 121.151 120.400 0.151 0.000 2.423 348 D HA 0.118 4.753 4.640 -0.008 0.000 0.212 348 D C -0.054 176.352 176.300 0.177 0.000 1.060 348 D CA 0.082 54.093 54.000 0.018 0.000 0.872 348 D CB 0.301 41.126 40.800 0.041 0.000 1.012 348 D HN 0.671 nan 8.370 nan 0.000 0.503 349 R N 0.275 121.030 120.500 0.425 0.000 2.740 349 R HA 0.649 4.984 4.340 -0.008 0.000 0.273 349 R C -0.982 175.423 176.300 0.175 0.000 0.998 349 R CA -1.114 55.163 56.100 0.295 0.000 0.900 349 R CB 1.435 31.817 30.300 0.137 0.000 1.223 349 R HN 0.164 nan 8.270 nan 0.000 0.466 350 I N -0.904 119.675 120.570 0.015 0.000 2.957 350 I HA 0.689 4.854 4.170 -0.008 0.000 0.310 350 I C -0.878 175.184 176.117 -0.092 0.000 1.063 350 I CA -1.550 59.630 61.300 -0.201 0.000 1.033 350 I CB 2.284 40.039 38.000 -0.409 0.000 1.230 350 I HN 0.549 nan 8.210 nan 0.000 0.447 351 I N 3.494 124.020 120.570 -0.074 0.000 2.534 351 I HA 0.298 4.463 4.170 -0.008 0.000 0.288 351 I C -0.859 175.255 176.117 -0.006 0.000 1.077 351 I CA -0.884 60.386 61.300 -0.050 0.000 1.051 351 I CB 2.356 40.305 38.000 -0.085 0.000 1.234 351 I HN 0.321 nan 8.210 nan 0.000 0.425 352 V N 5.979 125.867 119.914 -0.044 0.000 2.192 352 V HA 0.268 4.383 4.120 -0.008 0.000 0.264 352 V C 0.642 176.730 176.094 -0.009 0.000 1.155 352 V CA -0.578 61.705 62.300 -0.028 0.000 1.005 352 V CB 0.302 32.043 31.823 -0.137 0.000 1.201 352 V HN 0.674 nan 8.190 nan 0.000 0.468 353 R N 3.054 123.596 120.500 0.070 0.000 2.473 353 R HA 0.417 4.752 4.340 -0.008 0.000 0.315 353 R C 0.821 177.186 176.300 0.108 0.000 0.972 353 R CA 1.434 57.568 56.100 0.057 0.000 1.047 353 R CB -0.159 30.201 30.300 0.100 0.000 0.932 353 R HN 0.954 nan 8.270 nan 0.000 0.411 354 G N 1.893 110.718 108.800 0.042 0.000 2.582 354 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.222 354 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.222 354 G C -1.026 173.848 174.900 -0.043 0.000 1.311 354 G CA -0.240 44.892 45.100 0.055 0.000 0.915 354 G HN 0.682 nan 8.290 nan 0.000 0.528 355 S N -1.118 114.547 115.700 -0.058 0.000 2.475 355 S HA 0.636 5.101 4.470 -0.008 0.000 0.298 355 S C 1.478 175.826 174.600 -0.420 0.000 1.119 355 S CA -0.332 57.756 58.200 -0.187 0.000 1.085 355 S CB 1.188 64.320 63.200 -0.113 0.000 1.028 355 S HN 0.838 nan 8.310 nan 0.000 0.489 356 L N 3.603 124.492 121.223 -0.558 0.000 2.478 356 L HA 0.147 4.482 4.340 -0.008 0.000 0.223 356 L C 2.153 178.734 176.870 -0.483 0.000 1.140 356 L CA 0.756 55.125 54.840 -0.786 0.000 0.842 356 L CB -0.324 41.396 42.059 -0.565 0.000 0.953 356 L HN 0.805 nan 8.230 nan 0.000 0.452 357 A N -0.598 122.040 122.820 -0.303 0.000 2.308 357 A HA 0.060 4.375 4.320 -0.008 0.000 0.217 357 A C 0.722 178.223 177.584 -0.138 0.000 1.216 357 A CA -0.016 51.894 52.037 -0.212 0.000 0.864 357 A CB 0.042 18.943 19.000 -0.165 0.000 0.902 357 A HN 0.414 nan 8.150 nan 0.000 0.499 358 Q N 0.055 119.771 119.800 -0.140 0.000 2.295 358 Q HA 0.324 4.659 4.340 -0.008 0.000 0.259 358 Q C -2.977 173.009 176.000 -0.024 0.000 0.966 358 Q CA -1.899 53.878 55.803 -0.043 0.000 0.763 358 Q CB 1.653 30.384 28.738 -0.013 0.000 1.283 358 Q HN -0.027 nan 8.270 nan 0.000 0.445 359 P HA -0.045 nan 4.420 nan 0.000 0.188 359 P C -1.202 176.060 177.300 -0.062 0.000 1.353 359 P CA 1.201 64.263 63.100 -0.064 0.000 1.027 359 P CB -0.440 31.405 31.700 0.242 0.000 1.709 360 D N 1.646 122.017 120.400 -0.048 0.000 2.491 360 D HA 0.290 4.925 4.640 -0.008 0.000 0.232 360 D C -0.988 175.357 176.300 0.076 0.000 1.334 360 D CA -0.468 53.501 54.000 -0.052 0.000 0.909 360 D CB -0.001 40.807 40.800 0.012 0.000 1.513 360 D HN 0.030 nan 8.370 nan 0.000 0.514 361 F N -0.607 119.313 119.950 -0.050 0.000 2.926 361 F HA 0.810 5.332 4.527 -0.008 0.000 0.321 361 F C -1.528 174.290 175.800 0.029 0.000 1.168 361 F CA -0.955 57.030 58.000 -0.024 0.000 0.890 361 F CB 0.920 39.872 39.000 -0.081 0.000 1.357 361 F HN -0.054 nan 8.300 nan 0.000 0.468 362 S N 0.495 116.450 115.700 0.425 0.000 2.541 362 S HA 0.737 5.202 4.470 -0.008 0.000 0.280 362 S C -1.617 173.262 174.600 0.464 0.000 1.112 362 S CA -0.762 57.644 58.200 0.343 0.000 0.925 362 S CB 2.046 65.451 63.200 0.343 0.000 1.067 362 S HN 0.644 nan 8.310 nan 0.000 0.479 363 V N 3.686 123.811 119.914 0.353 0.000 2.326 363 V HA 0.463 4.579 4.120 -0.008 0.000 0.281 363 V C -1.277 174.985 176.094 0.280 0.000 1.015 363 V CA -0.519 61.964 62.300 0.305 0.000 0.823 363 V CB 0.322 32.282 31.823 0.228 0.000 1.009 363 V HN 0.770 nan 8.190 nan 0.000 0.436 364 F N 4.364 124.352 119.950 0.063 0.000 2.410 364 F HA 0.549 5.071 4.527 -0.008 0.000 0.348 364 F C -0.041 175.763 175.800 0.006 0.000 1.106 364 F CA -0.750 57.310 58.000 0.100 0.000 1.163 364 F CB 0.725 39.758 39.000 0.056 0.000 1.129 364 F HN 0.352 nan 8.300 nan 0.000 0.516 365 Y N 3.636 123.956 120.300 0.032 0.000 2.331 365 Y HA 0.601 5.146 4.550 -0.008 0.000 0.338 365 Y C -0.627 175.307 175.900 0.056 0.000 0.992 365 Y CA -0.987 57.043 58.100 -0.116 0.000 1.121 365 Y CB 1.152 39.506 38.460 -0.176 0.000 1.184 365 Y HN 0.293 nan 8.280 nan 0.000 0.469 366 L N 2.865 124.213 121.223 0.209 0.000 2.386 366 L HA 0.464 4.799 4.340 -0.008 0.000 0.271 366 L C -0.427 176.603 176.870 0.266 0.000 0.993 366 L CA -0.825 54.152 54.840 0.228 0.000 0.819 366 L CB 2.185 44.344 42.059 0.167 0.000 1.294 366 L HN 0.560 nan 8.230 nan 0.000 0.414 367 Q N 2.138 122.070 119.800 0.221 0.000 2.506 367 Q HA 0.551 4.886 4.340 -0.008 0.000 0.242 367 Q C 0.433 176.514 176.000 0.134 0.000 1.060 367 Q CA 0.421 56.335 55.803 0.186 0.000 0.826 367 Q CB 0.587 29.431 28.738 0.177 0.000 1.169 367 Q HN 0.861 nan 8.270 nan 0.000 0.521 368 G N 3.290 112.160 108.800 0.116 0.000 2.833 368 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.260 368 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.260 368 G C -0.081 174.867 174.900 0.081 0.000 1.412 368 G CA 0.186 45.337 45.100 0.085 0.000 0.986 368 G HN 0.638 nan 8.290 nan 0.000 0.556 369 D N 1.229 121.673 120.400 0.074 0.000 2.540 369 D HA 0.252 4.887 4.640 -0.008 0.000 0.229 369 D C 0.951 177.295 176.300 0.074 0.000 1.250 369 D CA 0.359 54.397 54.000 0.064 0.000 0.817 369 D CB 0.741 41.568 40.800 0.044 0.000 1.060 369 D HN 0.795 nan 8.370 nan 0.000 0.508 370 R N -0.425 120.132 120.500 0.095 0.000 2.637 370 R HA 0.570 4.905 4.340 -0.008 0.000 0.291 370 R C -0.598 175.789 176.300 0.144 0.000 0.963 370 R CA -0.722 55.440 56.100 0.104 0.000 0.901 370 R CB 1.431 31.785 30.300 0.090 0.000 1.160 370 R HN -0.331 nan 8.270 nan 0.000 0.457 371 V N 4.864 124.873 119.914 0.159 0.000 2.450 371 V HA -0.029 4.086 4.120 -0.008 0.000 0.281 371 V C 0.889 177.105 176.094 0.204 0.000 1.019 371 V CA -0.025 62.399 62.300 0.206 0.000 1.062 371 V CB 0.677 32.639 31.823 0.233 0.000 0.979 371 V HN 0.759 nan 8.190 nan 0.000 0.477 372 L N 5.247 126.614 121.223 0.238 0.000 2.221 372 L HA 0.555 4.890 4.340 -0.008 0.000 0.202 372 L C 0.907 177.915 176.870 0.230 0.000 1.074 372 L CA 1.713 56.723 54.840 0.283 0.000 0.795 372 L CB 0.026 42.238 42.059 0.254 0.000 0.960 372 L HN 0.796 nan 8.230 nan 0.000 0.458 373 A N -2.021 120.888 122.820 0.148 0.000 2.602 373 A HA 0.737 5.052 4.320 -0.008 0.000 0.290 373 A C -1.679 175.923 177.584 0.030 0.000 1.114 373 A CA -0.434 51.613 52.037 0.017 0.000 0.683 373 A CB 1.533 20.383 19.000 -0.251 0.000 1.281 373 A HN -0.182 nan 8.150 nan 0.000 0.416 374 V N 1.099 120.981 119.914 -0.054 0.000 2.851 374 V HA 0.460 4.575 4.120 -0.008 0.000 0.307 374 V C -1.538 174.549 176.094 -0.011 0.000 1.129 374 V CA -0.784 61.425 62.300 -0.152 0.000 0.932 374 V CB 2.118 33.627 31.823 -0.524 0.000 1.024 374 V HN 0.909 nan 8.190 nan 0.000 0.426 375 D N 1.535 121.977 120.400 0.069 0.000 2.217 375 D HA 0.766 5.401 4.640 -0.008 0.000 0.248 375 D C -0.355 175.973 176.300 0.048 0.000 1.008 375 D CA -0.017 54.048 54.000 0.109 0.000 0.914 375 D CB 2.183 43.118 40.800 0.225 0.000 1.182 375 D HN 0.590 nan 8.370 nan 0.000 0.451 376 T N 0.351 114.890 114.554 -0.025 0.000 2.921 376 T HA 0.454 4.799 4.350 -0.008 0.000 0.297 376 T C -0.901 173.678 174.700 -0.202 0.000 1.013 376 T CA -0.532 61.507 62.100 -0.102 0.000 0.990 376 T CB 1.466 70.299 68.868 -0.059 0.000 1.023 376 T HN -0.010 nan 8.240 nan 0.000 0.447 377 V N 4.754 124.455 119.914 -0.355 0.000 2.398 377 V HA 0.400 4.515 4.120 -0.008 0.000 0.282 377 V C 0.209 176.138 176.094 -0.275 0.000 1.014 377 V CA -0.940 61.137 62.300 -0.371 0.000 0.838 377 V CB 1.056 32.369 31.823 -0.849 0.000 1.018 377 V HN 1.029 nan 8.190 nan 0.000 0.432 378 N N 4.169 122.793 118.700 -0.126 0.000 2.740 378 N HA -0.171 4.564 4.740 -0.008 0.000 0.248 378 N C 0.227 175.695 175.510 -0.070 0.000 1.062 378 N CA 0.810 53.816 53.050 -0.072 0.000 0.704 378 N CB -0.375 38.088 38.487 -0.039 0.000 0.968 378 N HN 0.732 nan 8.380 nan 0.000 0.547 379 R N -0.054 120.403 120.500 -0.072 0.000 2.655 379 R HA 0.137 4.472 4.340 -0.008 0.000 0.261 379 R C -1.646 174.666 176.300 0.020 0.000 1.624 379 R CA -1.013 55.072 56.100 -0.024 0.000 1.655 379 R CB 1.308 31.596 30.300 -0.019 0.000 1.356 379 R HN 0.080 nan 8.270 nan 0.000 0.684 380 P HA -0.117 nan 4.420 nan 0.000 0.218 380 P C 1.286 178.621 177.300 0.059 0.000 1.149 380 P CA 0.993 64.128 63.100 0.058 0.000 0.817 380 P CB 0.394 32.098 31.700 0.007 0.000 0.785 381 V N 1.040 120.968 119.914 0.024 0.000 2.490 381 V HA -0.187 3.928 4.120 -0.008 0.000 0.250 381 V C 2.422 178.519 176.094 0.004 0.000 1.061 381 V CA 1.899 64.201 62.300 0.005 0.000 1.064 381 V CB -1.222 30.603 31.823 0.004 0.000 0.670 381 V HN 0.204 nan 8.190 nan 0.000 0.461 382 E N -0.884 119.337 120.200 0.035 0.000 2.307 382 E HA -0.017 4.328 4.350 -0.008 0.000 0.195 382 E C 1.962 178.565 176.600 0.005 0.000 0.975 382 E CA 0.552 56.975 56.400 0.038 0.000 0.878 382 E CB -0.091 29.664 29.700 0.092 0.000 0.845 382 E HN 0.599 nan 8.360 nan 0.000 0.488 383 F N 2.818 122.704 119.950 -0.107 0.000 2.102 383 F HA -0.150 4.372 4.527 -0.008 0.000 0.298 383 F C 1.797 177.482 175.800 -0.193 0.000 1.105 383 F CA 1.595 59.504 58.000 -0.152 0.000 1.239 383 F CB -0.329 38.584 39.000 -0.145 0.000 0.991 383 F HN -0.104 nan 8.300 nan 0.000 0.474 384 N N -0.554 117.898 118.700 -0.412 0.000 2.381 384 N HA -0.179 4.556 4.740 -0.008 0.000 0.182 384 N C 1.692 176.961 175.510 -0.401 0.000 1.025 384 N CA 0.833 53.555 53.050 -0.546 0.000 0.888 384 N CB -0.026 38.300 38.487 -0.269 0.000 0.965 384 N HN 0.543 nan 8.380 nan 0.000 0.438 385 Q N -0.582 119.068 119.800 -0.251 0.000 2.302 385 Q HA 0.091 4.426 4.340 -0.008 0.000 0.202 385 Q C 1.878 177.785 176.000 -0.155 0.000 0.936 385 Q CA 0.536 56.242 55.803 -0.161 0.000 0.886 385 Q CB 0.399 29.094 28.738 -0.072 0.000 0.986 385 Q HN 0.246 nan 8.270 nan 0.000 0.487 386 S N 1.189 116.769 115.700 -0.199 0.000 2.383 386 S HA -0.154 4.311 4.470 -0.008 0.000 0.227 386 S C 1.691 176.169 174.600 -0.203 0.000 1.026 386 S CA 0.996 59.092 58.200 -0.172 0.000 0.981 386 S CB -0.109 62.932 63.200 -0.265 0.000 0.818 386 S HN 0.270 nan 8.310 nan 0.000 0.472 387 K N 1.344 121.534 120.400 -0.351 0.000 2.052 387 K HA -0.294 4.021 4.320 -0.008 0.000 0.215 387 K C 2.394 178.878 176.600 -0.194 0.000 1.053 387 K CA 1.928 58.010 56.287 -0.343 0.000 0.934 387 K CB -0.257 31.905 32.500 -0.563 0.000 0.717 387 K HN 0.388 nan 8.250 nan 0.000 0.450 388 Q N 0.449 120.144 119.800 -0.175 0.000 2.135 388 Q HA -0.185 4.150 4.340 -0.008 0.000 0.204 388 Q C 2.079 178.040 176.000 -0.065 0.000 0.981 388 Q CA 1.730 57.469 55.803 -0.107 0.000 0.856 388 Q CB -0.091 28.591 28.738 -0.094 0.000 0.902 388 Q HN 0.449 nan 8.270 nan 0.000 0.425 389 I N 0.383 120.922 120.570 -0.051 0.000 2.142 389 I HA -0.328 3.837 4.170 -0.008 0.000 0.240 389 I C 2.267 178.381 176.117 -0.005 0.000 1.078 389 I CA 1.186 62.482 61.300 -0.007 0.000 1.343 389 I CB -0.268 37.754 38.000 0.036 0.000 1.046 389 I HN 0.271 nan 8.210 nan 0.000 0.405 390 I N 0.079 120.640 120.570 -0.015 0.000 2.163 390 I HA -0.264 3.901 4.170 -0.008 0.000 0.240 390 I C 2.579 178.671 176.117 -0.042 0.000 1.081 390 I CA 1.556 62.853 61.300 -0.004 0.000 1.353 390 I CB -0.762 37.252 38.000 0.024 0.000 1.054 390 I HN 0.216 nan 8.210 nan 0.000 0.407 391 T N 0.171 114.696 114.554 -0.048 0.000 2.699 391 T HA -0.189 4.156 4.350 -0.008 0.000 0.268 391 T C 1.158 175.827 174.700 -0.052 0.000 1.036 391 T CA 1.567 63.635 62.100 -0.053 0.000 1.147 391 T CB -0.232 68.609 68.868 -0.044 0.000 0.862 391 T HN 0.312 nan 8.240 nan 0.000 0.446 392 D N 0.417 120.792 120.400 -0.041 0.000 2.368 392 D HA 0.163 4.798 4.640 -0.008 0.000 0.218 392 D C 0.300 176.587 176.300 -0.022 0.000 1.112 392 D CA -0.074 53.907 54.000 -0.031 0.000 0.834 392 D CB 0.082 40.866 40.800 -0.026 0.000 0.953 392 D HN 0.327 nan 8.370 nan 0.000 0.505 393 R N 0.544 121.031 120.500 -0.022 0.000 3.301 393 R HA -0.185 4.150 4.340 -0.008 0.000 0.249 393 R C -0.029 176.276 176.300 0.009 0.000 0.964 393 R CA 0.223 56.320 56.100 -0.005 0.000 0.653 393 R CB -2.071 28.221 30.300 -0.014 0.000 1.043 393 R HN 0.299 nan 8.270 nan 0.000 0.454 394 L N 1.748 122.978 121.223 0.012 0.000 2.483 394 L HA 0.115 4.450 4.340 -0.008 0.000 0.276 394 L C -0.761 176.126 176.870 0.028 0.000 1.213 394 L CA -1.345 53.505 54.840 0.016 0.000 0.843 394 L CB 0.090 42.158 42.059 0.015 0.000 1.107 394 L HN 0.026 nan 8.230 nan 0.000 0.487 395 P HA 0.085 nan 4.420 nan 0.000 0.220 395 P C -0.046 177.267 177.300 0.022 0.000 1.778 395 P CA -0.102 63.012 63.100 0.023 0.000 0.912 395 P CB 0.073 31.782 31.700 0.016 0.000 1.861 396 V N 1.052 120.985 119.914 0.032 0.000 2.901 396 V HA -0.086 4.029 4.120 -0.008 0.000 0.307 396 V C 1.173 177.274 176.094 0.011 0.000 1.084 396 V CA 0.520 62.835 62.300 0.026 0.000 1.184 396 V CB -0.016 31.838 31.823 0.052 0.000 0.941 396 V HN 0.240 nan 8.190 nan 0.000 0.493 397 E N 6.572 126.767 120.200 -0.008 0.000 1.932 397 E HA 0.196 4.541 4.350 -0.008 0.000 0.275 397 E C -1.701 174.873 176.600 -0.044 0.000 1.159 397 E CA -1.621 54.767 56.400 -0.020 0.000 0.905 397 E CB 0.961 30.647 29.700 -0.023 0.000 1.059 397 E HN 0.406 nan 8.360 nan 0.000 0.400 398 P HA -0.275 nan 4.420 nan 0.000 0.219 398 P C 0.454 177.697 177.300 -0.094 0.000 1.151 398 P CA 1.193 64.257 63.100 -0.060 0.000 0.850 398 P CB 0.245 31.933 31.700 -0.019 0.000 0.784 399 N N -0.866 117.792 118.700 -0.069 0.000 2.109 399 N HA -0.072 4.663 4.740 -0.008 0.000 0.188 399 N C 1.810 177.263 175.510 -0.095 0.000 1.034 399 N CA 1.106 54.113 53.050 -0.072 0.000 0.846 399 N CB -0.905 37.553 38.487 -0.048 0.000 1.010 399 N HN 0.203 nan 8.380 nan 0.000 0.425 400 L N 1.461 122.632 121.223 -0.088 0.000 2.043 400 L HA -0.169 4.166 4.340 -0.008 0.000 0.212 400 L C 2.319 179.102 176.870 -0.145 0.000 1.075 400 L CA 0.873 55.658 54.840 -0.091 0.000 0.752 400 L CB -0.739 41.279 42.059 -0.068 0.000 0.891 400 L HN 0.134 nan 8.230 nan 0.000 0.432 401 L N -0.252 120.834 121.223 -0.229 0.000 2.211 401 L HA -0.236 4.099 4.340 -0.008 0.000 0.216 401 L C 2.532 179.180 176.870 -0.370 0.000 1.092 401 L CA 1.448 56.024 54.840 -0.440 0.000 0.767 401 L CB -1.166 40.451 42.059 -0.737 0.000 0.894 401 L HN 0.403 nan 8.230 nan 0.000 0.437 402 G N -1.382 107.279 108.800 -0.232 0.000 2.411 402 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.213 402 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.213 402 G C 0.372 175.214 174.900 -0.096 0.000 1.166 402 G CA -0.045 44.963 45.100 -0.153 0.000 0.802 402 G HN 0.245 nan 8.290 nan 0.000 0.533 403 D N 0.544 120.894 120.400 -0.083 0.000 2.351 403 D HA 0.184 4.819 4.640 -0.008 0.000 0.251 403 D C 0.863 177.137 176.300 -0.043 0.000 1.137 403 D CA -0.199 53.769 54.000 -0.054 0.000 0.879 403 D CB 0.986 41.758 40.800 -0.046 0.000 1.181 403 D HN 0.357 nan 8.370 nan 0.000 0.448 404 E N 1.186 121.370 120.200 -0.026 0.000 2.465 404 E HA -0.022 4.323 4.350 -0.008 0.000 0.191 404 E C 1.323 177.917 176.600 -0.010 0.000 1.053 404 E CA -0.011 56.383 56.400 -0.011 0.000 0.869 404 E CB 0.150 29.850 29.700 0.001 0.000 0.977 404 E HN 0.435 nan 8.360 nan 0.000 0.483 405 S N -0.093 115.597 115.700 -0.016 0.000 2.489 405 S HA -0.008 4.457 4.470 -0.008 0.000 0.228 405 S C 0.991 175.584 174.600 -0.012 0.000 0.995 405 S CA -0.013 58.179 58.200 -0.013 0.000 0.934 405 S CB 0.195 63.386 63.200 -0.015 0.000 0.771 405 S HN 0.012 nan 8.310 nan 0.000 0.522 406 V N 3.288 123.193 119.914 -0.015 0.000 2.315 406 V HA 0.405 4.520 4.120 -0.008 0.000 0.265 406 V C -2.653 173.435 176.094 -0.009 0.000 1.019 406 V CA -2.044 60.248 62.300 -0.013 0.000 0.824 406 V CB 0.410 32.221 31.823 -0.019 0.000 1.072 406 V HN 0.153 nan 8.190 nan 0.000 0.448 407 P HA -0.111 nan 4.420 nan 0.000 0.265 407 P C 1.013 178.321 177.300 0.014 0.000 1.167 407 P CA 0.202 63.307 63.100 0.008 0.000 0.760 407 P CB 0.671 32.375 31.700 0.007 0.000 0.783 408 L N 4.674 125.917 121.223 0.033 0.000 2.081 408 L HA -0.213 4.122 4.340 -0.008 0.000 0.212 408 L C 1.968 178.857 176.870 0.033 0.000 1.080 408 L CA 1.988 56.860 54.840 0.052 0.000 0.754 408 L CB -0.931 41.193 42.059 0.107 0.000 0.893 408 L HN 0.323 nan 8.230 nan 0.000 0.433 409 K N -0.677 119.734 120.400 0.018 0.000 2.442 409 K HA -0.143 4.172 4.320 -0.008 0.000 0.198 409 K C 1.527 178.128 176.600 0.001 0.000 1.044 409 K CA 1.375 57.665 56.287 0.004 0.000 0.948 409 K CB 0.028 32.526 32.500 -0.003 0.000 0.762 409 K HN 0.568 nan 8.250 nan 0.000 0.472 410 E N -0.243 119.959 120.200 0.003 0.000 2.460 410 E HA 0.016 4.361 4.350 -0.008 0.000 0.200 410 E C 1.341 177.940 176.600 -0.001 0.000 1.011 410 E CA -0.126 56.273 56.400 -0.001 0.000 0.912 410 E CB 0.365 30.063 29.700 -0.003 0.000 0.953 410 E HN 0.236 nan 8.360 nan 0.000 0.494 411 I N 1.838 122.410 120.570 0.004 0.000 2.454 411 I HA -0.209 3.956 4.170 -0.008 0.000 0.254 411 I C 2.313 178.433 176.117 0.006 0.000 1.156 411 I CA 0.927 62.229 61.300 0.003 0.000 1.433 411 I CB -0.682 37.324 38.000 0.010 0.000 1.082 411 I HN 0.224 nan 8.210 nan 0.000 0.432 412 I N 1.525 122.099 120.570 0.007 0.000 2.676 412 I HA -0.120 4.045 4.170 -0.008 0.000 0.259 412 I C 2.331 178.447 176.117 -0.002 0.000 1.194 412 I CA 0.945 62.247 61.300 0.003 0.000 1.473 412 I CB -0.387 37.612 38.000 -0.002 0.000 1.096 412 I HN 0.080 nan 8.210 nan 0.000 0.443 413 A N 0.568 123.386 122.820 -0.003 0.000 2.178 413 A HA 0.047 4.362 4.320 -0.008 0.000 0.218 413 A C 2.247 179.829 177.584 -0.004 0.000 1.157 413 A CA 1.562 53.597 52.037 -0.004 0.000 0.689 413 A CB -0.463 18.534 19.000 -0.005 0.000 0.787 413 A HN 0.569 nan 8.150 nan 0.000 0.465 414 A N -1.227 121.592 122.820 -0.002 0.000 1.999 414 A HA 0.573 4.888 4.320 -0.008 0.000 0.200 414 A C 2.308 179.893 177.584 0.000 0.000 1.363 414 A CA 1.121 53.157 52.037 -0.002 0.000 0.844 414 A CB -0.866 18.132 19.000 -0.003 0.000 0.954 414 A HN 0.799 nan 8.150 nan 0.000 0.481 415 A N 0.507 123.329 122.820 0.003 0.000 1.841 415 A HA -0.138 4.177 4.320 -0.008 0.000 0.216 415 A C 1.802 179.387 177.584 0.002 0.000 1.199 415 A CA 1.838 53.878 52.037 0.006 0.000 0.621 415 A CB -0.506 18.500 19.000 0.011 0.000 0.835 415 A HN 0.350 nan 8.150 nan 0.000 0.445 416 K N -0.129 120.270 120.400 -0.001 0.000 2.968 416 K HA 0.354 4.669 4.320 -0.008 0.000 0.249 416 K C 0.659 177.257 176.600 -0.004 0.000 1.062 416 K CA 0.404 56.688 56.287 -0.004 0.000 1.215 416 K CB -0.322 32.173 32.500 -0.008 0.000 1.097 416 K HN 0.423 nan 8.250 nan 0.000 0.462 417 A N -0.318 122.500 122.820 -0.002 0.000 1.977 417 A HA 0.086 4.401 4.320 -0.008 0.000 0.197 417 A C 0.660 178.243 177.584 -0.001 0.000 1.554 417 A CA -0.204 51.832 52.037 -0.002 0.000 1.037 417 A CB 0.065 19.063 19.000 -0.003 0.000 1.083 417 A HN 0.475 nan 8.150 nan 0.000 0.471 418 E N 0.000 120.200 120.200 -0.000 0.000 2.725 418 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 418 E CA 0.000 56.401 56.400 0.001 0.000 0.976 418 E CB 0.000 29.701 29.700 0.002 0.000 0.812 418 E HN 0.000 nan 8.360 nan 0.000 0.440