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 1igw_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTRTQQIEEL QKEWTQPRWE GITRPYSAED VVKLRGSVNP ECTLAQLGAA DATA SEQUENCE KMWRLLHGES KKGYINSLGA LTGGQALQQA KAGIEAVYLS GWQVAADANL DATA SEQUENCE AASMYPDQSL YPANSVPAVV ERINNTFRRA DQIQWSAGIE PGDPRYVDYF DATA SEQUENCE LPIVADAEAG FGGVLNAFEL MKAMIEAGAA AVHFEDQLAS VKKXXXXXGK DATA SEQUENCE VLVPTQEAIQ KLVAARLCAD VTGVPTLLVA RTDADAADLI TSDCDPYDSE DATA SEQUENCE FITGERTSEG FFRTHAGIEQ AISRGLAYAP YADLVWCETS TPDLELARRF DATA SEQUENCE AQAIHAKYPG KLLAYNCSPS FNWQKNLDDK TIASFQQQLS DMGYKFQFIT DATA SEQUENCE LAGIHSMWFN MFDLANAYAQ GEGMKHYVEK VQQPEFAAAK DGYTFVSHQQ DATA SEQUENCE EVGTGYFDKV TTIIQG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.016 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 T N 0.964 115.507 114.554 -0.017 0.000 2.816 3 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 3 T C 1.350 176.037 174.700 -0.022 0.000 0.993 3 T CA -0.172 61.918 62.100 -0.017 0.000 0.994 3 T CB 1.133 69.992 68.868 -0.015 0.000 1.025 3 T HN 0.688 nan 8.240 nan 0.000 0.529 4 R N 0.251 120.739 120.500 -0.020 0.000 2.094 4 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 4 R C 2.204 178.486 176.300 -0.031 0.000 1.137 4 R CA 2.563 58.650 56.100 -0.023 0.000 0.943 4 R CB -0.942 29.348 30.300 -0.017 0.000 0.850 4 R HN 0.747 nan 8.270 nan 0.000 0.433 5 T N 0.959 115.496 114.554 -0.028 0.000 2.746 5 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 5 T C 1.779 176.454 174.700 -0.042 0.000 1.039 5 T CA 1.619 63.699 62.100 -0.032 0.000 1.142 5 T CB -0.153 68.700 68.868 -0.025 0.000 0.866 5 T HN 0.453 nan 8.240 nan 0.000 0.444 6 Q N 0.698 120.476 119.800 -0.038 0.000 2.167 6 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 6 Q C 2.527 178.492 176.000 -0.058 0.000 0.970 6 Q CA 1.065 56.842 55.803 -0.043 0.000 0.855 6 Q CB -0.181 28.537 28.738 -0.033 0.000 0.911 6 Q HN 0.613 nan 8.270 nan 0.000 0.438 7 Q N 0.387 120.153 119.800 -0.056 0.000 2.079 7 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 7 Q C 2.127 178.061 176.000 -0.110 0.000 0.974 7 Q CA 0.972 56.733 55.803 -0.071 0.000 0.840 7 Q CB -0.028 28.679 28.738 -0.052 0.000 0.898 7 Q HN 0.422 nan 8.270 nan 0.000 0.430 8 I N 0.961 121.472 120.570 -0.099 0.000 2.179 8 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 8 I C 2.101 178.121 176.117 -0.161 0.000 1.088 8 I CA 1.344 62.568 61.300 -0.128 0.000 1.357 8 I CB -0.302 37.650 38.000 -0.081 0.000 1.051 8 I HN 0.240 nan 8.210 nan 0.000 0.409 9 E N 0.671 120.802 120.200 -0.115 0.000 2.058 9 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 9 E C 2.103 178.621 176.600 -0.138 0.000 0.997 9 E CA 1.474 57.809 56.400 -0.108 0.000 0.801 9 E CB -0.138 29.520 29.700 -0.070 0.000 0.746 9 E HN 0.529 nan 8.360 nan 0.000 0.450 10 E N 0.806 120.925 120.200 -0.136 0.000 2.038 10 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 10 E C 2.297 178.753 176.600 -0.240 0.000 1.000 10 E CA 0.786 57.101 56.400 -0.141 0.000 0.803 10 E CB -0.141 29.495 29.700 -0.105 0.000 0.750 10 E HN 0.204 nan 8.360 nan 0.000 0.448 11 L N 1.012 122.020 121.223 -0.358 0.000 1.990 11 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 11 L C 2.688 179.003 176.870 -0.925 0.000 1.072 11 L CA 1.605 56.017 54.840 -0.713 0.000 0.755 11 L CB -0.450 41.107 42.059 -0.838 0.000 0.889 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 Q N -0.327 119.103 119.800 -0.616 0.000 2.077 12 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 12 Q C 2.199 178.082 176.000 -0.195 0.000 0.989 12 Q CA 1.889 57.471 55.803 -0.369 0.000 0.853 12 Q CB -0.150 28.474 28.738 -0.190 0.000 0.907 12 Q HN 0.509 nan 8.270 nan 0.000 0.418 13 K N 0.566 120.868 120.400 -0.162 0.000 2.057 13 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 13 K C 2.054 178.646 176.600 -0.014 0.000 1.050 13 K CA 1.081 57.332 56.287 -0.060 0.000 0.935 13 K CB -0.084 32.386 32.500 -0.049 0.000 0.715 13 K HN 0.234 nan 8.250 nan 0.000 0.439 14 E N 0.254 120.409 120.200 -0.075 0.000 2.085 14 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 14 E C 1.238 178.036 176.600 0.331 0.000 0.994 14 E CA 1.075 57.525 56.400 0.084 0.000 0.801 14 E CB 0.029 29.765 29.700 0.060 0.000 0.743 14 E HN 0.362 nan 8.360 nan 0.000 0.453 15 W N 0.844 122.166 121.300 0.037 0.000 2.747 15 W HA -0.044 4.616 4.660 -0.001 0.000 0.244 15 W C 2.054 178.632 176.519 0.099 0.000 1.270 15 W CA 1.429 58.768 57.345 -0.009 0.000 1.333 15 W CB -0.961 28.395 29.460 -0.173 0.000 1.139 15 W HN 0.240 nan 8.180 nan 0.000 0.662 16 T N -3.022 111.702 114.554 0.282 0.000 3.069 16 T HA 0.082 4.431 4.350 -0.000 0.000 0.252 16 T C 0.790 175.590 174.700 0.166 0.000 1.053 16 T CA -0.012 62.199 62.100 0.186 0.000 0.964 16 T CB 0.235 69.170 68.868 0.112 0.000 1.005 16 T HN -0.196 nan 8.240 nan 0.000 0.532 17 Q N 1.779 121.705 119.800 0.211 0.000 2.417 17 Q HA 0.234 4.573 4.340 -0.000 0.000 0.241 17 Q C -1.720 174.323 176.000 0.072 0.000 1.008 17 Q CA -2.007 53.867 55.803 0.118 0.000 0.901 17 Q CB 0.845 29.642 28.738 0.100 0.000 1.259 17 Q HN 0.136 nan 8.270 nan 0.000 0.489 18 P HA -0.143 nan 4.420 nan 0.000 0.219 18 P C 1.047 178.283 177.300 -0.106 0.000 1.146 18 P CA 1.097 64.194 63.100 -0.006 0.000 0.808 18 P CB 0.232 31.938 31.700 0.010 0.000 0.779 19 R N -0.493 119.782 120.500 -0.375 0.000 2.139 19 R HA -0.146 4.193 4.340 -0.000 0.000 0.243 19 R C 1.343 177.071 176.300 -0.954 0.000 1.145 19 R CA 1.612 57.124 56.100 -0.980 0.000 0.976 19 R CB -1.454 27.966 30.300 -1.467 0.000 0.866 19 R HN 0.291 nan 8.270 nan 0.000 0.449 20 W N 1.247 122.464 121.300 -0.139 0.000 3.316 20 W HA 0.270 4.930 4.660 -0.001 0.000 0.327 20 W C -0.190 176.303 176.519 -0.043 0.000 1.232 20 W CA -0.839 56.446 57.345 -0.100 0.000 1.805 20 W CB 0.235 29.655 29.460 -0.066 0.000 1.090 20 W HN -0.009 nan 8.180 nan 0.000 0.654 21 E N 0.534 120.822 120.200 0.147 0.000 2.452 21 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 21 E C 1.285 177.963 176.600 0.130 0.000 0.987 21 E CA 0.987 57.465 56.400 0.129 0.000 0.926 21 E CB 0.587 30.351 29.700 0.107 0.000 0.934 21 E HN 0.323 nan 8.360 nan 0.000 0.452 22 G N 3.207 112.065 108.800 0.097 0.000 2.168 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 22 G C 0.179 175.096 174.900 0.028 0.000 0.977 22 G CA -0.150 44.998 45.100 0.080 0.000 0.659 22 G HN 0.410 nan 8.290 nan 0.000 0.533 23 I N 1.877 122.464 120.570 0.030 0.000 2.336 23 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 23 I C 0.554 176.559 176.117 -0.188 0.000 0.991 23 I CA -0.282 60.995 61.300 -0.039 0.000 1.227 23 I CB 1.053 39.119 38.000 0.110 0.000 1.366 23 I HN -0.013 nan 8.210 nan 0.000 0.466 24 T N 7.382 121.748 114.554 -0.314 0.000 2.799 24 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 24 T C 0.245 174.700 174.700 -0.408 0.000 0.973 24 T CA -0.689 61.177 62.100 -0.389 0.000 1.035 24 T CB 1.108 69.659 68.868 -0.529 0.000 0.932 24 T HN 0.401 nan 8.240 nan 0.000 0.469 25 R N 3.223 123.425 120.500 -0.496 0.000 2.451 25 R HA 0.328 4.668 4.340 -0.000 0.000 0.307 25 R C -2.214 173.726 176.300 -0.599 0.000 0.965 25 R CA -1.839 53.815 56.100 -0.745 0.000 0.865 25 R CB 1.570 31.062 30.300 -1.345 0.000 1.174 25 R HN 0.390 nan 8.270 nan 0.000 0.455 26 P HA 0.034 nan 4.420 nan 0.000 0.253 26 P C -1.308 175.975 177.300 -0.029 0.000 1.508 26 P CA 0.272 63.309 63.100 -0.105 0.000 0.883 26 P CB -0.071 31.672 31.700 0.073 0.000 1.519 27 Y N -2.692 117.586 120.300 -0.036 0.000 2.715 27 Y HA 0.709 5.258 4.550 -0.000 0.000 0.331 27 Y C 0.021 175.962 175.900 0.068 0.000 1.197 27 Y CA -1.704 56.402 58.100 0.010 0.000 1.079 27 Y CB 0.144 38.611 38.460 0.012 0.000 1.298 27 Y HN -0.159 nan 8.280 nan 0.000 0.477 28 S N -0.223 115.690 115.700 0.355 0.000 2.681 28 S HA 0.703 5.172 4.470 -0.000 0.000 0.299 28 S C 0.852 175.723 174.600 0.451 0.000 1.113 28 S CA -0.370 58.028 58.200 0.330 0.000 1.013 28 S CB 1.508 64.816 63.200 0.181 0.000 1.076 28 S HN 1.268 nan 8.310 nan 0.000 0.534 29 A N 0.493 123.495 122.820 0.305 0.000 1.940 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 29 A C 2.027 179.635 177.584 0.040 0.000 1.176 29 A CA 1.808 53.840 52.037 -0.008 0.000 0.631 29 A CB -1.129 17.641 19.000 -0.382 0.000 0.814 29 A HN 1.011 nan 8.150 nan 0.000 0.446 30 E N -0.281 119.951 120.200 0.054 0.000 2.150 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 30 E C 1.090 177.723 176.600 0.055 0.000 0.985 30 E CA 1.240 57.661 56.400 0.034 0.000 0.814 30 E CB -0.123 29.593 29.700 0.026 0.000 0.752 30 E HN 0.546 nan 8.360 nan 0.000 0.466 31 D N 0.117 120.580 120.400 0.105 0.000 2.117 31 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 31 D C 2.082 178.407 176.300 0.042 0.000 0.982 31 D CA 0.955 54.997 54.000 0.071 0.000 0.828 31 D CB -0.109 40.751 40.800 0.100 0.000 0.967 31 D HN 0.118 nan 8.370 nan 0.000 0.464 32 V N 0.982 120.958 119.914 0.103 0.000 2.255 32 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 32 V C 2.674 178.794 176.094 0.043 0.000 1.051 32 V CA 1.169 63.518 62.300 0.081 0.000 1.018 32 V CB -0.527 31.423 31.823 0.211 0.000 0.641 32 V HN 0.055 nan 8.190 nan 0.000 0.445 33 V N 1.150 121.080 119.914 0.026 0.000 2.626 33 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 33 V C 2.359 178.457 176.094 0.005 0.000 1.067 33 V CA 2.104 64.407 62.300 0.005 0.000 1.081 33 V CB -0.966 30.847 31.823 -0.017 0.000 0.686 33 V HN 0.800 nan 8.190 nan 0.000 0.468 34 K N 0.420 120.823 120.400 0.005 0.000 2.432 34 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 34 K C 1.606 178.205 176.600 -0.001 0.000 1.038 34 K CA 1.141 57.427 56.287 -0.001 0.000 0.986 34 K CB -0.158 32.340 32.500 -0.005 0.000 0.782 34 K HN 0.412 nan 8.250 nan 0.000 0.485 35 L N 0.394 121.620 121.223 0.005 0.000 2.607 35 L HA 0.204 4.543 4.340 -0.000 0.000 0.228 35 L C 2.208 179.103 176.870 0.042 0.000 1.123 35 L CA -0.089 54.761 54.840 0.016 0.000 0.890 35 L CB -0.009 42.061 42.059 0.018 0.000 1.103 35 L HN 0.135 nan 8.230 nan 0.000 0.468 36 R N 0.548 121.067 120.500 0.032 0.000 2.075 36 R HA 0.171 4.511 4.340 -0.000 0.000 0.226 36 R C 0.874 177.188 176.300 0.024 0.000 1.114 36 R CA 0.737 56.856 56.100 0.032 0.000 0.972 36 R CB -0.020 30.292 30.300 0.020 0.000 0.869 36 R HN 0.366 nan 8.270 nan 0.000 0.437 37 G N -0.601 108.209 108.800 0.015 0.000 2.603 37 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 37 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 37 G C 0.362 175.265 174.900 0.006 0.000 1.286 37 G CA -0.149 44.958 45.100 0.011 0.000 0.871 37 G HN 0.218 nan 8.290 nan 0.000 0.568 38 S N -1.971 113.732 115.700 0.004 0.000 2.461 38 S HA 0.375 4.845 4.470 -0.000 0.000 0.228 38 S C 0.830 175.430 174.600 0.001 0.000 1.005 38 S CA 1.375 59.575 58.200 0.001 0.000 0.942 38 S CB 0.354 63.554 63.200 0.000 0.000 0.776 38 S HN 1.565 nan 8.310 nan 0.000 0.514 39 V N 2.351 122.267 119.914 0.003 0.000 2.531 39 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 39 V C -0.800 175.297 176.094 0.005 0.000 1.034 39 V CA -0.895 61.406 62.300 0.003 0.000 0.865 39 V CB 1.645 33.470 31.823 0.003 0.000 0.995 39 V HN 0.477 nan 8.190 nan 0.000 0.424 40 N N 4.886 123.588 118.700 0.004 0.000 2.573 40 N HA 0.468 5.208 4.740 -0.000 0.000 0.262 40 N C -2.628 172.883 175.510 0.002 0.000 1.029 40 N CA -1.260 51.793 53.050 0.005 0.000 0.882 40 N CB 2.102 40.593 38.487 0.007 0.000 1.204 40 N HN 0.442 nan 8.380 nan 0.000 0.519 41 P HA 0.046 nan 4.420 nan 0.000 0.265 41 P C -0.506 176.793 177.300 -0.003 0.000 1.193 41 P CA 0.182 63.281 63.100 -0.001 0.000 0.765 41 P CB 0.598 32.297 31.700 -0.001 0.000 0.823 42 E N 1.136 121.333 120.200 -0.005 0.000 2.383 42 E HA 0.088 4.437 4.350 -0.000 0.000 0.264 42 E C -0.477 176.117 176.600 -0.009 0.000 1.050 42 E CA 0.074 56.470 56.400 -0.008 0.000 0.896 42 E CB 0.567 30.259 29.700 -0.013 0.000 0.982 42 E HN 0.410 nan 8.360 nan 0.000 0.424 43 C N 2.967 122.261 119.300 -0.009 0.000 2.955 43 C HA 0.149 4.608 4.460 -0.000 0.000 0.262 43 C C 1.739 176.719 174.990 -0.017 0.000 1.279 43 C CA -0.548 58.465 59.018 -0.009 0.000 1.615 43 C CB -1.024 26.715 27.740 -0.001 0.000 1.755 43 C HN 0.727 nan 8.230 nan 0.000 0.452 44 T N 1.224 115.759 114.554 -0.032 0.000 2.665 44 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 44 T C 1.879 176.538 174.700 -0.068 0.000 1.035 44 T CA 1.579 63.646 62.100 -0.056 0.000 1.151 44 T CB -0.070 68.751 68.868 -0.079 0.000 0.862 44 T HN 0.590 nan 8.240 nan 0.000 0.438 45 L N 0.729 121.917 121.223 -0.058 0.000 2.046 45 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 45 L C 3.140 180.010 176.870 -0.000 0.000 1.077 45 L CA 1.249 56.063 54.840 -0.043 0.000 0.747 45 L CB -0.788 41.281 42.059 0.016 0.000 0.896 45 L HN 0.273 nan 8.230 nan 0.000 0.432 46 A N -0.727 122.099 122.820 0.009 0.000 1.902 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 46 A C 2.283 179.880 177.584 0.022 0.000 1.181 46 A CA 1.318 53.370 52.037 0.024 0.000 0.623 46 A CB -0.379 18.634 19.000 0.021 0.000 0.818 46 A HN 0.402 nan 8.150 nan 0.000 0.443 47 Q N -0.255 119.549 119.800 0.006 0.000 2.020 47 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 47 Q C 2.255 178.257 176.000 0.002 0.000 0.982 47 Q CA 1.466 57.273 55.803 0.006 0.000 0.838 47 Q CB -0.478 28.256 28.738 -0.006 0.000 0.899 47 Q HN 0.730 nan 8.270 nan 0.000 0.423 48 L N -0.400 120.811 121.223 -0.020 0.000 2.046 48 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 48 L C 2.423 179.304 176.870 0.018 0.000 1.077 48 L CA 1.254 56.081 54.840 -0.021 0.000 0.747 48 L CB -0.923 41.086 42.059 -0.084 0.000 0.896 48 L HN 0.290 nan 8.230 nan 0.000 0.432 49 G N -0.446 108.375 108.800 0.034 0.000 2.418 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 49 G C 1.774 176.713 174.900 0.064 0.000 1.158 49 G CA 0.803 45.941 45.100 0.063 0.000 0.771 49 G HN 0.460 nan 8.290 nan 0.000 0.545 50 A N 1.212 124.067 122.820 0.058 0.000 1.873 50 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 50 A C 2.823 180.463 177.584 0.094 0.000 1.186 50 A CA 2.194 54.273 52.037 0.071 0.000 0.616 50 A CB -0.825 18.206 19.000 0.052 0.000 0.823 50 A HN 0.765 nan 8.150 nan 0.000 0.442 51 A N -0.167 122.692 122.820 0.065 0.000 1.933 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 51 A C 2.147 179.811 177.584 0.134 0.000 1.175 51 A CA 2.046 54.133 52.037 0.084 0.000 0.628 51 A CB -0.433 18.591 19.000 0.041 0.000 0.814 51 A HN 0.580 nan 8.150 nan 0.000 0.444 52 K N -1.284 119.174 120.400 0.096 0.000 2.062 52 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 52 K C 2.044 178.702 176.600 0.097 0.000 1.051 52 K CA 1.668 58.008 56.287 0.088 0.000 0.941 52 K CB -0.245 32.294 32.500 0.065 0.000 0.719 52 K HN 0.331 nan 8.250 nan 0.000 0.440 53 M N 0.614 120.274 119.600 0.099 0.000 2.108 53 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 53 M C 1.806 178.185 176.300 0.133 0.000 1.066 53 M CA 1.626 56.972 55.300 0.076 0.000 1.107 53 M CB -0.558 32.073 32.600 0.053 0.000 1.356 53 M HN 0.404 nan 8.290 nan 0.000 0.406 54 W N 0.780 122.089 121.300 0.016 0.000 2.355 54 W HA -0.251 4.408 4.660 -0.001 0.000 0.309 54 W C 2.120 178.740 176.519 0.168 0.000 1.206 54 W CA 1.824 59.218 57.345 0.083 0.000 1.284 54 W CB -0.384 29.079 29.460 0.006 0.000 1.145 54 W HN 0.201 nan 8.180 nan 0.000 0.502 55 R N 0.052 120.666 120.500 0.189 0.000 2.091 55 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 55 R C 2.404 178.702 176.300 -0.003 0.000 1.136 55 R CA 2.005 58.152 56.100 0.079 0.000 0.959 55 R CB -0.868 29.489 30.300 0.095 0.000 0.856 55 R HN 0.254 nan 8.270 nan 0.000 0.437 56 L N 0.323 121.541 121.223 -0.009 0.000 2.083 56 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 56 L C 2.071 178.873 176.870 -0.114 0.000 1.083 56 L CA 1.070 55.885 54.840 -0.041 0.000 0.752 56 L CB -0.296 41.752 42.059 -0.018 0.000 0.899 56 L HN 0.224 nan 8.230 nan 0.000 0.433 57 L N -1.326 119.766 121.223 -0.217 0.000 2.478 57 L HA -0.104 4.236 4.340 -0.000 0.000 0.223 57 L C 0.410 176.847 176.870 -0.722 0.000 1.140 57 L CA 0.479 55.058 54.840 -0.436 0.000 0.842 57 L CB -0.250 41.475 42.059 -0.556 0.000 0.953 57 L HN 0.313 nan 8.230 nan 0.000 0.452 58 H N -0.981 117.898 119.070 -0.319 0.000 2.429 58 H HA 0.403 4.958 4.556 -0.000 0.000 0.237 58 H C 0.938 176.174 175.328 -0.155 0.000 1.378 58 H CA 0.294 56.171 56.048 -0.284 0.000 1.170 58 H CB 0.514 30.024 29.762 -0.419 0.000 1.671 58 H HN 0.140 nan 8.280 nan 0.000 0.541 59 G N 0.416 109.182 108.800 -0.056 0.000 2.234 59 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 59 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 59 G C 0.988 175.874 174.900 -0.023 0.000 0.997 59 G CA 0.111 45.194 45.100 -0.027 0.000 0.623 59 G HN 0.516 nan 8.290 nan 0.000 0.514 60 E N 0.917 121.103 120.200 -0.023 0.000 2.479 60 E HA 0.245 4.594 4.350 -0.000 0.000 0.193 60 E C 1.268 177.854 176.600 -0.024 0.000 1.049 60 E CA 0.460 56.852 56.400 -0.014 0.000 0.870 60 E CB 0.343 30.044 29.700 0.002 0.000 0.944 60 E HN 0.631 nan 8.360 nan 0.000 0.492 61 S N 0.328 116.004 115.700 -0.040 0.000 2.565 61 S HA 0.137 4.606 4.470 -0.000 0.000 0.276 61 S C 0.892 175.452 174.600 -0.067 0.000 1.326 61 S CA -0.654 57.514 58.200 -0.054 0.000 1.045 61 S CB 1.741 64.902 63.200 -0.065 0.000 0.918 61 S HN -0.001 nan 8.310 nan 0.000 0.505 62 K N 2.197 122.549 120.400 -0.080 0.000 2.009 62 K HA -0.115 4.204 4.320 -0.000 0.000 0.210 62 K C 1.622 178.159 176.600 -0.104 0.000 1.049 62 K CA 1.639 57.878 56.287 -0.080 0.000 0.929 62 K CB -0.211 32.239 32.500 -0.082 0.000 0.714 62 K HN 0.627 nan 8.250 nan 0.000 0.440 63 K N -0.813 119.468 120.400 -0.197 0.000 2.404 63 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 63 K C 0.917 177.442 176.600 -0.126 0.000 1.023 63 K CA 0.520 56.671 56.287 -0.228 0.000 1.094 63 K CB 1.002 33.196 32.500 -0.510 0.000 0.841 63 K HN 0.441 nan 8.250 nan 0.000 0.523 64 G N 1.350 110.101 108.800 -0.081 0.000 2.232 64 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 64 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 64 G C -0.162 174.817 174.900 0.132 0.000 0.996 64 G CA 0.338 45.464 45.100 0.043 0.000 0.626 64 G HN 0.415 nan 8.290 nan 0.000 0.509 65 Y N -0.962 119.340 120.300 0.003 0.000 2.562 65 Y HA 0.796 5.345 4.550 -0.001 0.000 0.345 65 Y C -0.417 175.515 175.900 0.053 0.000 1.045 65 Y CA -2.133 55.983 58.100 0.026 0.000 1.028 65 Y CB 1.114 39.590 38.460 0.027 0.000 1.297 65 Y HN 0.115 nan 8.280 nan 0.000 0.463 66 I N 4.134 124.827 120.570 0.206 0.000 2.321 66 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 66 I C -1.076 175.183 176.117 0.238 0.000 0.998 66 I CA -0.830 60.578 61.300 0.181 0.000 1.227 66 I CB 1.241 39.432 38.000 0.320 0.000 1.368 66 I HN 0.684 nan 8.210 nan 0.000 0.466 67 N N 4.731 123.510 118.700 0.133 0.000 2.392 67 N HA 0.440 5.180 4.740 -0.000 0.000 0.283 67 N C -1.116 174.440 175.510 0.077 0.000 1.003 67 N CA -0.571 52.550 53.050 0.119 0.000 0.892 67 N CB 1.875 40.491 38.487 0.215 0.000 1.193 67 N HN 0.352 nan 8.380 nan 0.000 0.487 68 S N 1.128 116.841 115.700 0.021 0.000 2.677 68 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 68 S C -0.580 174.079 174.600 0.098 0.000 1.108 68 S CA -0.786 57.470 58.200 0.094 0.000 0.944 68 S CB 1.205 64.504 63.200 0.164 0.000 1.127 68 S HN 0.477 nan 8.310 nan 0.000 0.511 69 L N 1.129 122.445 121.223 0.156 0.000 2.436 69 L HA 0.557 4.896 4.340 -0.000 0.000 0.268 69 L C 0.533 177.536 176.870 0.222 0.000 0.974 69 L CA -0.973 53.959 54.840 0.153 0.000 0.826 69 L CB 1.699 43.824 42.059 0.109 0.000 1.291 69 L HN 0.820 nan 8.230 nan 0.000 0.406 70 G N 1.873 110.841 108.800 0.280 0.000 2.305 70 G HA2 0.443 4.403 3.960 -0.000 0.000 0.243 70 G HA3 0.443 4.403 3.960 -0.000 0.000 0.243 70 G C -0.216 174.764 174.900 0.133 0.000 1.288 70 G CA 0.157 45.430 45.100 0.288 0.000 0.901 70 G HN 0.735 nan 8.290 nan 0.000 0.516 71 A N 2.692 125.555 122.820 0.072 0.000 2.365 71 A HA 0.651 4.971 4.320 -0.000 0.000 0.318 71 A C 0.508 178.087 177.584 -0.008 0.000 1.091 71 A CA -0.699 51.358 52.037 0.034 0.000 0.763 71 A CB 1.322 20.341 19.000 0.032 0.000 1.248 71 A HN 1.156 nan 8.150 nan 0.000 0.442 72 L N 0.328 121.547 121.223 -0.006 0.000 2.966 72 L HA 0.344 4.683 4.340 -0.000 0.000 0.262 72 L C 0.221 177.071 176.870 -0.033 0.000 1.165 72 L CA 0.549 55.376 54.840 -0.022 0.000 0.978 72 L CB -1.434 40.624 42.059 -0.002 0.000 1.337 72 L HN 0.759 nan 8.230 nan 0.000 0.563 73 T N -4.513 110.016 114.554 -0.042 0.000 2.903 73 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 73 T C 1.042 175.679 174.700 -0.106 0.000 1.093 73 T CA 0.100 62.163 62.100 -0.062 0.000 1.002 73 T CB 1.963 70.805 68.868 -0.044 0.000 1.127 73 T HN 0.051 nan 8.240 nan 0.000 0.488 74 G N 0.639 109.354 108.800 -0.141 0.000 2.442 74 G HA2 0.025 3.985 3.960 -0.000 0.000 0.219 74 G HA3 0.025 3.985 3.960 -0.000 0.000 0.219 74 G C 1.471 176.257 174.900 -0.190 0.000 1.141 74 G CA 0.855 45.822 45.100 -0.220 0.000 0.763 74 G HN 1.167 nan 8.290 nan 0.000 0.554 75 G N 0.029 108.746 108.800 -0.139 0.000 2.422 75 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 75 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 75 G C 1.774 176.624 174.900 -0.083 0.000 1.146 75 G CA 1.021 46.040 45.100 -0.134 0.000 0.769 75 G HN 0.502 nan 8.290 nan 0.000 0.547 76 Q N 0.088 119.857 119.800 -0.050 0.000 2.084 76 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 76 Q C 3.051 179.070 176.000 0.032 0.000 0.978 76 Q CA 1.216 57.020 55.803 0.000 0.000 0.844 76 Q CB -0.259 28.488 28.738 0.016 0.000 0.898 76 Q HN 0.484 nan 8.270 nan 0.000 0.426 77 A N 0.953 123.777 122.820 0.007 0.000 1.877 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 77 A C 2.056 179.781 177.584 0.235 0.000 1.186 77 A CA 1.260 53.349 52.037 0.087 0.000 0.620 77 A CB -0.717 18.231 19.000 -0.087 0.000 0.822 77 A HN 0.363 nan 8.150 nan 0.000 0.443 78 L N -0.453 120.857 121.223 0.145 0.000 2.043 78 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 78 L C 2.368 179.349 176.870 0.186 0.000 1.075 78 L CA 2.330 57.306 54.840 0.226 0.000 0.752 78 L CB -0.606 41.475 42.059 0.037 0.000 0.891 78 L HN 0.368 nan 8.230 nan 0.000 0.432 79 Q N -0.497 119.368 119.800 0.109 0.000 2.119 79 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 79 Q C 2.236 178.314 176.000 0.130 0.000 0.972 79 Q CA 1.684 57.561 55.803 0.123 0.000 0.847 79 Q CB -0.390 28.417 28.738 0.115 0.000 0.903 79 Q HN 0.697 nan 8.270 nan 0.000 0.433 80 Q N 0.036 119.915 119.800 0.130 0.000 2.084 80 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 80 Q C 2.070 178.126 176.000 0.094 0.000 0.978 80 Q CA 1.335 57.207 55.803 0.115 0.000 0.844 80 Q CB -0.184 28.634 28.738 0.132 0.000 0.898 80 Q HN 0.387 nan 8.270 nan 0.000 0.426 81 A N 1.505 124.400 122.820 0.125 0.000 1.908 81 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 81 A C 1.898 179.460 177.584 -0.037 0.000 1.181 81 A CA 1.602 53.645 52.037 0.009 0.000 0.627 81 A CB -0.296 18.717 19.000 0.022 0.000 0.818 81 A HN 0.184 nan 8.150 nan 0.000 0.445 82 K N -0.487 119.949 120.400 0.061 0.000 2.211 82 K HA 0.065 4.384 4.320 -0.000 0.000 0.203 82 K C 1.849 178.473 176.600 0.040 0.000 1.050 82 K CA 0.905 57.221 56.287 0.049 0.000 0.945 82 K CB -0.190 32.389 32.500 0.131 0.000 0.732 82 K HN 0.425 nan 8.250 nan 0.000 0.451 83 A N 0.213 123.067 122.820 0.058 0.000 2.238 83 A HA 0.202 4.521 4.320 -0.000 0.000 0.208 83 A C 1.324 178.919 177.584 0.018 0.000 1.177 83 A CA 0.816 52.883 52.037 0.050 0.000 0.804 83 A CB -0.244 18.794 19.000 0.063 0.000 0.823 83 A HN 0.401 nan 8.150 nan 0.000 0.482 84 G N -1.091 107.702 108.800 -0.010 0.000 2.159 84 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.227 84 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.227 84 G C 0.059 174.947 174.900 -0.020 0.000 0.986 84 G CA -0.020 45.064 45.100 -0.027 0.000 0.651 84 G HN 0.272 nan 8.290 nan 0.000 0.523 85 I N 1.115 121.687 120.570 0.003 0.000 2.692 85 I HA 0.146 4.315 4.170 -0.000 0.000 0.284 85 I C 1.376 177.500 176.117 0.011 0.000 1.159 85 I CA 0.593 61.908 61.300 0.024 0.000 1.423 85 I CB 0.834 38.872 38.000 0.063 0.000 1.380 85 I HN 0.315 nan 8.210 nan 0.000 0.580 86 E N 3.444 123.659 120.200 0.025 0.000 2.452 86 E HA 0.335 4.684 4.350 -0.000 0.000 0.197 86 E C 0.018 176.650 176.600 0.054 0.000 1.022 86 E CA 0.048 56.459 56.400 0.017 0.000 0.890 86 E CB 0.676 30.379 29.700 0.005 0.000 0.918 86 E HN 0.709 nan 8.360 nan 0.000 0.496 87 A N 0.527 123.416 122.820 0.116 0.000 2.574 87 A HA 0.521 4.840 4.320 -0.000 0.000 0.297 87 A C -1.151 176.560 177.584 0.211 0.000 1.062 87 A CA -0.633 51.497 52.037 0.155 0.000 0.686 87 A CB 1.591 20.690 19.000 0.165 0.000 1.285 87 A HN -0.023 nan 8.150 nan 0.000 0.403 88 V N 1.915 121.955 119.914 0.211 0.000 2.427 88 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 88 V C -0.765 175.462 176.094 0.221 0.000 1.034 88 V CA -0.320 62.109 62.300 0.215 0.000 0.893 88 V CB 1.200 33.148 31.823 0.209 0.000 0.982 88 V HN 0.806 nan 8.190 nan 0.000 0.452 89 Y N 5.562 125.928 120.300 0.110 0.000 2.328 89 Y HA 0.584 5.133 4.550 -0.000 0.000 0.337 89 Y C -0.479 175.454 175.900 0.055 0.000 1.008 89 Y CA -0.820 57.316 58.100 0.061 0.000 1.129 89 Y CB 1.345 39.794 38.460 -0.018 0.000 1.185 89 Y HN 0.557 nan 8.280 nan 0.000 0.476 90 L N 7.099 127.833 121.223 -0.815 0.000 2.313 90 L HA 0.358 4.697 4.340 -0.000 0.000 0.273 90 L C -0.234 176.169 176.870 -0.778 0.000 1.028 90 L CA -0.419 54.073 54.840 -0.579 0.000 0.871 90 L CB 0.546 42.418 42.059 -0.311 0.000 1.242 90 L HN 0.740 nan 8.230 nan 0.000 0.434 91 S N 2.473 117.884 115.700 -0.481 0.000 2.528 91 S HA 0.231 4.701 4.470 -0.000 0.000 0.277 91 S C 1.346 176.015 174.600 0.115 0.000 1.297 91 S CA 0.086 58.285 58.200 -0.002 0.000 1.052 91 S CB 1.580 64.968 63.200 0.313 0.000 0.917 91 S HN 0.791 nan 8.310 nan 0.000 0.492 92 G N 3.708 112.651 108.800 0.238 0.000 2.422 92 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 92 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 92 G C 1.022 176.118 174.900 0.327 0.000 1.140 92 G CA 0.262 45.523 45.100 0.269 0.000 0.775 92 G HN 0.886 nan 8.290 nan 0.000 0.545 93 W N 1.238 122.645 121.300 0.178 0.000 2.355 93 W HA -0.117 4.543 4.660 0.000 0.000 0.309 93 W C 2.922 179.477 176.519 0.059 0.000 1.206 93 W CA 1.634 59.062 57.345 0.139 0.000 1.284 93 W CB 0.096 29.633 29.460 0.128 0.000 1.145 93 W HN 0.252 nan 8.180 nan 0.000 0.502 94 Q N -0.536 119.556 119.800 0.486 0.000 2.124 94 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 94 Q C 2.077 178.126 176.000 0.082 0.000 0.977 94 Q CA 1.880 57.849 55.803 0.275 0.000 0.850 94 Q CB -0.665 28.161 28.738 0.146 0.000 0.901 94 Q HN 0.227 nan 8.270 nan 0.000 0.429 95 V N 1.017 120.932 119.914 0.001 0.000 2.343 95 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 95 V C 2.283 178.259 176.094 -0.196 0.000 1.051 95 V CA 1.848 64.051 62.300 -0.163 0.000 1.036 95 V CB -0.884 30.744 31.823 -0.325 0.000 0.654 95 V HN 0.410 nan 8.190 nan 0.000 0.451 96 A N -0.250 122.506 122.820 -0.108 0.000 1.933 96 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 96 A C 2.365 179.963 177.584 0.024 0.000 1.175 96 A CA 2.165 54.261 52.037 0.098 0.000 0.628 96 A CB -0.655 18.456 19.000 0.184 0.000 0.814 96 A HN 0.579 nan 8.150 nan 0.000 0.444 97 A N -1.703 121.068 122.820 -0.082 0.000 1.930 97 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 97 A C 1.621 179.264 177.584 0.098 0.000 1.176 97 A CA 1.961 53.962 52.037 -0.059 0.000 0.632 97 A CB -0.078 18.839 19.000 -0.139 0.000 0.819 97 A HN 0.397 nan 8.150 nan 0.000 0.445 98 D N -3.385 117.069 120.400 0.090 0.000 2.567 98 D HA 0.371 5.011 4.640 -0.000 0.000 0.268 98 D C -0.107 176.230 176.300 0.063 0.000 1.448 98 D CA 0.704 54.797 54.000 0.154 0.000 0.811 98 D CB 0.644 41.655 40.800 0.351 0.000 1.192 98 D HN 0.242 nan 8.370 nan 0.000 0.488 99 A N 0.979 123.793 122.820 -0.011 0.000 3.165 99 A HA 0.384 4.704 4.320 -0.000 0.000 0.212 99 A C -0.351 177.169 177.584 -0.107 0.000 0.935 99 A CA -0.717 51.292 52.037 -0.047 0.000 1.100 99 A CB -0.653 18.320 19.000 -0.045 0.000 1.260 99 A HN 0.207 nan 8.150 nan 0.000 0.532 100 N N -1.149 117.493 118.700 -0.097 0.000 2.471 100 N HA 0.587 5.327 4.740 -0.000 0.000 0.288 100 N C 0.318 175.806 175.510 -0.037 0.000 1.220 100 N CA -0.942 52.037 53.050 -0.119 0.000 0.893 100 N CB 0.770 39.190 38.487 -0.112 0.000 1.256 100 N HN -0.014 nan 8.380 nan 0.000 0.534 101 L N -0.879 120.337 121.223 -0.010 0.000 2.622 101 L HA 0.140 4.479 4.340 -0.000 0.000 0.233 101 L C 1.480 178.376 176.870 0.042 0.000 1.156 101 L CA 0.507 55.353 54.840 0.009 0.000 0.866 101 L CB -0.502 41.559 42.059 0.002 0.000 0.980 101 L HN 0.832 nan 8.230 nan 0.000 0.448 102 A N -0.302 122.569 122.820 0.087 0.000 2.308 102 A HA 0.467 4.787 4.320 -0.000 0.000 0.217 102 A C 1.560 179.156 177.584 0.020 0.000 1.216 102 A CA 0.459 52.555 52.037 0.098 0.000 0.864 102 A CB -0.030 19.110 19.000 0.234 0.000 0.902 102 A HN 0.336 nan 8.150 nan 0.000 0.499 103 A N -0.571 122.243 122.820 -0.009 0.000 2.822 103 A HA -0.085 4.234 4.320 -0.000 0.000 0.287 103 A C 0.443 177.967 177.584 -0.100 0.000 1.479 103 A CA 0.945 52.955 52.037 -0.044 0.000 0.779 103 A CB -2.349 16.633 19.000 -0.031 0.000 1.022 103 A HN 0.869 nan 8.150 nan 0.000 0.532 104 S N -1.231 114.357 115.700 -0.188 0.000 2.632 104 S HA 0.785 5.255 4.470 -0.000 0.000 0.289 104 S C -0.211 174.118 174.600 -0.452 0.000 1.115 104 S CA -0.246 57.729 58.200 -0.375 0.000 0.889 104 S CB 1.700 64.516 63.200 -0.640 0.000 1.116 104 S HN 0.830 nan 8.310 nan 0.000 0.486 105 M N 2.796 122.162 119.600 -0.391 0.000 2.080 105 M HA 0.482 4.962 4.480 -0.000 0.000 0.350 105 M C -2.095 174.019 176.300 -0.311 0.000 1.173 105 M CA -0.160 55.002 55.300 -0.231 0.000 1.052 105 M CB 0.182 32.742 32.600 -0.066 0.000 1.577 105 M HN 0.735 nan 8.290 nan 0.000 0.455 106 Y N 5.077 125.365 120.300 -0.020 0.000 2.536 106 Y HA 0.631 5.180 4.550 -0.001 0.000 0.347 106 Y C -2.132 173.668 175.900 -0.166 0.000 1.000 106 Y CA -2.105 55.967 58.100 -0.046 0.000 1.051 106 Y CB 1.633 40.102 38.460 0.016 0.000 1.259 106 Y HN 0.551 nan 8.280 nan 0.000 0.468 107 P HA -0.009 nan 4.420 nan 0.000 0.277 107 P C -0.736 176.448 177.300 -0.194 0.000 1.271 107 P CA -0.234 62.767 63.100 -0.165 0.000 0.795 107 P CB 0.910 32.581 31.700 -0.049 0.000 1.101 108 D N 0.186 120.412 120.400 -0.289 0.000 2.688 108 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 108 D C 0.030 176.293 176.300 -0.063 0.000 1.116 108 D CA 0.402 54.307 54.000 -0.159 0.000 1.023 108 D CB -0.673 40.065 40.800 -0.102 0.000 1.100 108 D HN 0.199 nan 8.370 nan 0.000 0.487 109 Q N 0.270 120.013 119.800 -0.095 0.000 2.106 109 Q HA 0.191 4.531 4.340 -0.000 0.000 0.273 109 Q C -0.114 175.758 176.000 -0.213 0.000 0.853 109 Q CA -0.390 55.337 55.803 -0.127 0.000 1.118 109 Q CB 0.655 29.332 28.738 -0.102 0.000 1.240 109 Q HN 0.105 nan 8.270 nan 0.000 0.445 110 S N 0.579 116.108 115.700 -0.285 0.000 3.682 110 S HA -0.165 4.304 4.470 -0.000 0.000 0.354 110 S C 0.753 175.135 174.600 -0.363 0.000 1.034 110 S CA 0.341 58.256 58.200 -0.475 0.000 1.084 110 S CB -1.125 61.706 63.200 -0.614 0.000 0.903 110 S HN 0.537 nan 8.310 nan 0.000 0.470 111 L N -0.572 120.414 121.223 -0.396 0.000 2.307 111 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 111 L C 1.295 177.924 176.870 -0.403 0.000 1.099 111 L CA 0.363 54.900 54.840 -0.505 0.000 0.816 111 L CB -0.242 41.248 42.059 -0.948 0.000 0.952 111 L HN 0.667 nan 8.230 nan 0.000 0.455 112 Y N -0.284 119.951 120.300 -0.108 0.000 2.357 112 Y HA 0.424 4.974 4.550 -0.001 0.000 0.340 112 Y C -2.364 173.541 175.900 0.008 0.000 1.260 112 Y CA -3.924 54.215 58.100 0.066 0.000 1.425 112 Y CB -1.400 37.159 38.460 0.166 0.000 1.326 112 Y HN -0.185 nan 8.280 nan 0.000 0.580 113 P HA 0.094 nan 4.420 nan 0.000 0.268 113 P C 0.114 177.296 177.300 -0.196 0.000 1.204 113 P CA 0.501 63.586 63.100 -0.025 0.000 0.768 113 P CB 1.070 32.782 31.700 0.020 0.000 0.842 114 A N 3.803 126.289 122.820 -0.556 0.000 2.076 114 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 114 A C 1.423 178.752 177.584 -0.424 0.000 1.160 114 A CA 1.586 53.034 52.037 -0.981 0.000 0.653 114 A CB -1.051 17.457 19.000 -0.821 0.000 0.801 114 A HN 0.686 nan 8.150 nan 0.000 0.455 115 N N -0.501 118.076 118.700 -0.205 0.000 2.314 115 N HA 0.062 4.802 4.740 -0.000 0.000 0.200 115 N C 0.866 176.331 175.510 -0.075 0.000 1.135 115 N CA 0.869 53.852 53.050 -0.111 0.000 0.835 115 N CB -0.424 38.018 38.487 -0.075 0.000 0.989 115 N HN 0.219 nan 8.380 nan 0.000 0.478 116 S N 0.015 115.684 115.700 -0.052 0.000 2.371 116 S HA -0.010 4.459 4.470 -0.000 0.000 0.224 116 S C 1.916 176.444 174.600 -0.119 0.000 1.029 116 S CA 0.603 58.752 58.200 -0.085 0.000 0.978 116 S CB -0.164 62.938 63.200 -0.164 0.000 0.833 116 S HN 0.188 nan 8.310 nan 0.000 0.466 117 V N 2.873 122.739 119.914 -0.081 0.000 2.343 117 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 117 V C -0.842 175.201 176.094 -0.085 0.000 1.051 117 V CA 1.644 63.889 62.300 -0.091 0.000 1.036 117 V CB -1.693 30.103 31.823 -0.044 0.000 0.654 117 V HN 0.325 nan 8.190 nan 0.000 0.451 118 P HA -0.155 nan 4.420 nan 0.000 0.216 118 P C 1.639 178.903 177.300 -0.060 0.000 1.150 118 P CA 1.943 65.008 63.100 -0.059 0.000 0.837 118 P CB -0.129 31.541 31.700 -0.050 0.000 0.786 119 A N -0.758 122.023 122.820 -0.066 0.000 1.969 119 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 119 A C 2.240 179.780 177.584 -0.073 0.000 1.169 119 A CA 1.626 53.626 52.037 -0.063 0.000 0.635 119 A CB -1.586 17.378 19.000 -0.061 0.000 0.810 119 A HN 0.060 nan 8.150 nan 0.000 0.445 120 V N -0.544 119.317 119.914 -0.088 0.000 2.591 120 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 120 V C 2.513 178.546 176.094 -0.101 0.000 1.053 120 V CA 1.573 63.814 62.300 -0.099 0.000 1.068 120 V CB -0.551 31.205 31.823 -0.111 0.000 0.689 120 V HN 0.357 nan 8.190 nan 0.000 0.462 121 V N 0.260 120.122 119.914 -0.088 0.000 2.287 121 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 121 V C 2.464 178.517 176.094 -0.068 0.000 1.053 121 V CA 2.472 64.728 62.300 -0.074 0.000 1.027 121 V CB -0.571 31.222 31.823 -0.051 0.000 0.646 121 V HN 0.662 nan 8.190 nan 0.000 0.447 122 E N 0.062 120.227 120.200 -0.057 0.000 2.077 122 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 122 E C 2.479 179.037 176.600 -0.070 0.000 0.989 122 E CA 1.299 57.672 56.400 -0.045 0.000 0.800 122 E CB -0.057 29.621 29.700 -0.036 0.000 0.746 122 E HN 0.506 nan 8.360 nan 0.000 0.452 123 R N 0.110 120.556 120.500 -0.090 0.000 2.083 123 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 123 R C 2.512 178.702 176.300 -0.182 0.000 1.137 123 R CA 1.679 57.711 56.100 -0.113 0.000 0.951 123 R CB -0.351 29.884 30.300 -0.108 0.000 0.851 123 R HN 0.302 nan 8.270 nan 0.000 0.434 124 I N 1.009 121.440 120.570 -0.231 0.000 2.142 124 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 124 I C 1.952 177.741 176.117 -0.547 0.000 1.078 124 I CA 1.155 62.194 61.300 -0.436 0.000 1.343 124 I CB -0.372 37.390 38.000 -0.396 0.000 1.046 124 I HN 0.180 nan 8.210 nan 0.000 0.405 125 N N 0.992 119.555 118.700 -0.229 0.000 2.166 125 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 125 N C 1.572 177.080 175.510 -0.004 0.000 1.019 125 N CA 1.173 54.219 53.050 -0.005 0.000 0.856 125 N CB -0.538 38.027 38.487 0.130 0.000 0.993 125 N HN 0.341 nan 8.380 nan 0.000 0.426 126 N N 0.206 118.869 118.700 -0.061 0.000 2.166 126 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 126 N C 1.557 177.014 175.510 -0.089 0.000 1.019 126 N CA 0.984 54.010 53.050 -0.039 0.000 0.856 126 N CB -0.599 37.866 38.487 -0.037 0.000 0.993 126 N HN 0.234 nan 8.380 nan 0.000 0.426 127 T N 0.659 115.101 114.554 -0.186 0.000 2.746 127 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 127 T C 1.792 176.389 174.700 -0.172 0.000 1.039 127 T CA 0.887 62.861 62.100 -0.209 0.000 1.142 127 T CB -0.404 68.294 68.868 -0.285 0.000 0.866 127 T HN 0.245 nan 8.240 nan 0.000 0.444 128 F N 1.228 121.060 119.950 -0.197 0.000 2.134 128 F HA -0.065 4.462 4.527 0.000 0.000 0.299 128 F C 2.796 178.322 175.800 -0.458 0.000 1.097 128 F CA 0.625 58.399 58.000 -0.377 0.000 1.264 128 F CB -0.228 38.528 39.000 -0.407 0.000 1.001 128 F HN -0.021 nan 8.300 nan 0.000 0.479 129 R N 0.034 120.537 120.500 0.004 0.000 2.105 129 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 129 R C 2.189 178.428 176.300 -0.102 0.000 1.135 129 R CA 1.381 57.524 56.100 0.072 0.000 0.967 129 R CB -0.376 30.014 30.300 0.150 0.000 0.861 129 R HN 0.095 nan 8.270 nan 0.000 0.442 130 R N 1.054 121.459 120.500 -0.158 0.000 2.070 130 R HA -0.059 4.280 4.340 -0.000 0.000 0.233 130 R C 2.076 178.188 176.300 -0.314 0.000 1.137 130 R CA 1.851 57.805 56.100 -0.242 0.000 0.945 130 R CB -0.699 29.503 30.300 -0.163 0.000 0.845 130 R HN 0.217 nan 8.270 nan 0.000 0.430 131 A N 0.268 122.850 122.820 -0.396 0.000 1.908 131 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 131 A C 1.992 179.246 177.584 -0.551 0.000 1.181 131 A CA 2.132 53.781 52.037 -0.647 0.000 0.627 131 A CB -0.990 17.240 19.000 -1.284 0.000 0.818 131 A HN 0.586 nan 8.150 nan 0.000 0.445 132 D N -1.072 119.091 120.400 -0.394 0.000 2.144 132 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 132 D C 2.103 178.439 176.300 0.060 0.000 0.978 132 D CA 1.596 55.572 54.000 -0.040 0.000 0.833 132 D CB -0.177 40.656 40.800 0.055 0.000 0.961 132 D HN 0.593 nan 8.370 nan 0.000 0.470 133 Q N -0.390 119.369 119.800 -0.068 0.000 2.119 133 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 133 Q C 2.389 178.410 176.000 0.036 0.000 0.972 133 Q CA 0.921 56.691 55.803 -0.055 0.000 0.847 133 Q CB 0.024 28.527 28.738 -0.391 0.000 0.903 133 Q HN 0.448 nan 8.270 nan 0.000 0.433 134 I N 0.472 120.988 120.570 -0.090 0.000 2.179 134 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 134 I C 2.662 178.855 176.117 0.128 0.000 1.088 134 I CA 1.361 62.679 61.300 0.030 0.000 1.357 134 I CB -0.291 37.682 38.000 -0.044 0.000 1.051 134 I HN 0.322 nan 8.210 nan 0.000 0.409 135 Q N 0.560 120.439 119.800 0.130 0.000 2.050 135 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 135 Q C 2.293 178.456 176.000 0.272 0.000 0.980 135 Q CA 1.974 57.898 55.803 0.201 0.000 0.840 135 Q CB -0.329 28.562 28.738 0.255 0.000 0.898 135 Q HN 0.657 nan 8.270 nan 0.000 0.424 136 W N 1.242 122.620 121.300 0.130 0.000 2.381 136 W HA -0.158 4.501 4.660 -0.000 0.000 0.301 136 W C 2.246 178.834 176.519 0.115 0.000 1.205 136 W CA 1.963 59.390 57.345 0.137 0.000 1.285 136 W CB -0.447 29.097 29.460 0.140 0.000 1.133 136 W HN 0.378 nan 8.180 nan 0.000 0.521 137 S N 1.145 117.036 115.700 0.318 0.000 2.399 137 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 137 S C 1.916 176.548 174.600 0.054 0.000 1.022 137 S CA 1.324 59.640 58.200 0.193 0.000 0.983 137 S CB -0.936 62.440 63.200 0.292 0.000 0.803 137 S HN 0.215 nan 8.310 nan 0.000 0.480 138 A N 0.719 123.580 122.820 0.068 0.000 2.235 138 A HA 0.523 4.843 4.320 -0.000 0.000 0.208 138 A C 1.795 179.364 177.584 -0.026 0.000 1.172 138 A CA 0.660 52.716 52.037 0.031 0.000 0.786 138 A CB -1.335 17.701 19.000 0.061 0.000 0.804 138 A HN 1.593 nan 8.150 nan 0.000 0.479 139 G N -1.023 107.712 108.800 -0.109 0.000 2.159 139 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 139 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 139 G C 0.106 174.923 174.900 -0.138 0.000 0.977 139 G CA 0.253 45.239 45.100 -0.190 0.000 0.652 139 G HN 0.507 nan 8.290 nan 0.000 0.531 140 I N 1.511 122.069 120.570 -0.021 0.000 2.337 140 I HA 0.395 4.564 4.170 -0.000 0.000 0.291 140 I C 0.509 176.734 176.117 0.180 0.000 1.046 140 I CA -0.168 61.183 61.300 0.086 0.000 1.324 140 I CB 0.801 38.897 38.000 0.159 0.000 1.409 140 I HN 0.164 nan 8.210 nan 0.000 0.494 141 E N 7.439 127.692 120.200 0.088 0.000 2.299 141 E HA 0.445 4.794 4.350 -0.000 0.000 0.260 141 E C -2.480 173.980 176.600 -0.233 0.000 0.944 141 E CA -2.198 54.246 56.400 0.074 0.000 0.815 141 E CB 1.115 30.794 29.700 -0.034 0.000 1.252 141 E HN 0.268 nan 8.360 nan 0.000 0.418 142 P HA -0.047 nan 4.420 nan 0.000 0.262 142 P C 0.501 177.549 177.300 -0.418 0.000 1.182 142 P CA 1.165 63.645 63.100 -1.033 0.000 0.761 142 P CB 0.413 31.766 31.700 -0.578 0.000 0.795 143 G N 2.297 110.914 108.800 -0.306 0.000 2.397 143 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.211 143 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.211 143 G C 0.147 175.021 174.900 -0.043 0.000 1.077 143 G CA -0.136 44.896 45.100 -0.113 0.000 0.649 143 G HN 0.624 nan 8.290 nan 0.000 0.511 144 D N 2.859 123.238 120.400 -0.034 0.000 2.450 144 D HA 0.255 4.895 4.640 -0.000 0.000 0.247 144 D C -0.345 176.010 176.300 0.091 0.000 1.162 144 D CA -0.701 53.322 54.000 0.038 0.000 0.879 144 D CB 1.592 42.430 40.800 0.064 0.000 1.163 144 D HN 0.212 nan 8.370 nan 0.000 0.472 145 P HA -0.129 nan 4.420 nan 0.000 0.226 145 P C 0.598 177.944 177.300 0.076 0.000 1.146 145 P CA 0.894 64.032 63.100 0.064 0.000 0.773 145 P CB 0.074 31.797 31.700 0.040 0.000 0.772 146 R N -2.504 118.052 120.500 0.094 0.000 2.397 146 R HA 0.157 4.497 4.340 -0.000 0.000 0.241 146 R C 0.639 177.000 176.300 0.102 0.000 0.914 146 R CA -0.580 55.567 56.100 0.079 0.000 1.071 146 R CB -0.829 29.511 30.300 0.066 0.000 1.116 146 R HN 0.072 nan 8.270 nan 0.000 0.524 147 Y N 1.598 121.906 120.300 0.012 0.000 2.425 147 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 147 Y C -0.453 175.415 175.900 -0.054 0.000 1.157 147 Y CA -0.367 57.742 58.100 0.016 0.000 1.372 147 Y CB 0.907 39.389 38.460 0.036 0.000 1.253 147 Y HN -0.229 nan 8.280 nan 0.000 0.536 148 V N 6.585 126.034 119.914 -0.775 0.000 2.448 148 V HA 0.144 4.263 4.120 -0.000 0.000 0.295 148 V C -0.741 174.549 176.094 -1.339 0.000 1.025 148 V CA -1.008 60.760 62.300 -0.886 0.000 0.859 148 V CB 1.582 32.873 31.823 -0.886 0.000 0.988 148 V HN 0.740 nan 8.190 nan 0.000 0.431 149 D N 3.261 123.147 120.400 -0.856 0.000 2.374 149 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 149 D C 0.386 176.317 176.300 -0.616 0.000 1.229 149 D CA 0.144 53.831 54.000 -0.522 0.000 0.895 149 D CB 0.653 41.401 40.800 -0.087 0.000 1.046 149 D HN 0.529 nan 8.370 nan 0.000 0.498 150 Y N 2.220 122.237 120.300 -0.471 0.000 2.475 150 Y HA 0.071 4.621 4.550 -0.000 0.000 0.289 150 Y C 0.945 176.138 175.900 -1.178 0.000 1.121 150 Y CA 0.109 57.758 58.100 -0.752 0.000 1.257 150 Y CB 0.053 38.077 38.460 -0.726 0.000 1.026 150 Y HN 0.326 nan 8.280 nan 0.000 0.555 151 F N 2.027 121.763 119.950 -0.358 0.000 2.679 151 F HA 0.124 4.651 4.527 -0.000 0.000 0.351 151 F C -0.022 175.589 175.800 -0.316 0.000 1.279 151 F CA -0.291 57.515 58.000 -0.323 0.000 1.227 151 F CB -0.635 38.333 39.000 -0.053 0.000 1.623 151 F HN -0.165 nan 8.300 nan 0.000 0.666 152 L N 3.910 124.843 121.223 -0.483 0.000 2.380 152 L HA 0.274 4.613 4.340 -0.000 0.000 0.273 152 L C -2.042 174.883 176.870 0.092 0.000 1.138 152 L CA -2.119 52.633 54.840 -0.146 0.000 0.832 152 L CB 0.328 42.313 42.059 -0.122 0.000 1.124 152 L HN 0.157 nan 8.230 nan 0.000 0.454 153 P HA 0.100 nan 4.420 nan 0.000 0.266 153 P C -0.656 176.717 177.300 0.122 0.000 1.195 153 P CA 0.300 63.461 63.100 0.101 0.000 0.768 153 P CB 0.503 32.234 31.700 0.052 0.000 0.838 154 I N 2.514 123.152 120.570 0.115 0.000 2.354 154 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 154 I C -0.322 175.809 176.117 0.023 0.000 0.989 154 I CA -0.946 60.407 61.300 0.088 0.000 1.188 154 I CB 1.693 39.745 38.000 0.085 0.000 1.342 154 I HN -0.038 nan 8.210 nan 0.000 0.457 155 V N 6.273 126.194 119.914 0.012 0.000 2.333 155 V HA 0.586 4.705 4.120 -0.000 0.000 0.274 155 V C 0.428 176.481 176.094 -0.069 0.000 1.028 155 V CA -0.383 61.914 62.300 -0.004 0.000 0.851 155 V CB 0.994 32.835 31.823 0.031 0.000 1.000 155 V HN 0.822 nan 8.190 nan 0.000 0.456 156 A N 3.443 126.198 122.820 -0.108 0.000 2.340 156 A HA 0.657 4.977 4.320 -0.000 0.000 0.331 156 A C -0.422 176.920 177.584 -0.402 0.000 1.140 156 A CA -0.589 51.311 52.037 -0.229 0.000 0.801 156 A CB 1.119 20.019 19.000 -0.166 0.000 1.234 156 A HN 0.695 nan 8.150 nan 0.000 0.469 157 D N 1.821 121.939 120.400 -0.471 0.000 2.339 157 D HA 0.456 5.096 4.640 -0.000 0.000 0.241 157 D C 0.602 176.680 176.300 -0.370 0.000 1.183 157 D CA 0.454 54.057 54.000 -0.661 0.000 0.859 157 D CB 1.269 41.988 40.800 -0.135 0.000 1.067 157 D HN 0.464 nan 8.370 nan 0.000 0.484 158 A N 4.272 126.776 122.820 -0.527 0.000 2.465 158 A HA 0.164 4.484 4.320 -0.000 0.000 0.255 158 A C 1.082 178.494 177.584 -0.288 0.000 1.274 158 A CA 0.038 51.800 52.037 -0.458 0.000 0.920 158 A CB -0.156 18.204 19.000 -1.065 0.000 1.033 158 A HN 0.756 nan 8.150 nan 0.000 0.516 159 E N -1.208 118.900 120.200 -0.155 0.000 3.360 159 E HA -0.364 3.986 4.350 -0.000 0.000 0.397 159 E C 0.971 177.524 176.600 -0.078 0.000 1.549 159 E CA 1.318 57.656 56.400 -0.103 0.000 1.539 159 E CB -1.387 28.162 29.700 -0.252 0.000 1.621 159 E HN 0.928 nan 8.360 nan 0.000 0.465 160 A N 0.757 123.504 122.820 -0.122 0.000 2.594 160 A HA 0.538 4.858 4.320 -0.000 0.000 0.287 160 A C 1.222 178.893 177.584 0.145 0.000 1.227 160 A CA 1.292 53.351 52.037 0.037 0.000 0.952 160 A CB 0.603 19.566 19.000 -0.060 0.000 1.161 160 A HN 1.173 nan 8.150 nan 0.000 0.524 161 G N -1.442 107.484 108.800 0.210 0.000 2.176 161 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 161 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 161 G C 0.422 175.533 174.900 0.352 0.000 0.979 161 G CA -0.064 45.271 45.100 0.390 0.000 0.641 161 G HN 1.032 nan 8.290 nan 0.000 0.530 162 F N -1.063 118.903 119.950 0.027 0.000 3.074 162 F HA 0.067 4.594 4.527 -0.001 0.000 0.287 162 F C 1.621 177.423 175.800 0.002 0.000 0.932 162 F CA 2.146 60.136 58.000 -0.017 0.000 0.995 162 F CB -1.289 37.691 39.000 -0.033 0.000 0.966 162 F HN 1.785 nan 8.300 nan 0.000 0.721 163 G N -1.162 107.697 108.800 0.097 0.000 2.292 163 G HA2 0.453 4.413 3.960 -0.000 0.000 0.194 163 G HA3 0.453 4.413 3.960 -0.000 0.000 0.194 163 G C 0.207 175.138 174.900 0.053 0.000 1.329 163 G CA -0.107 45.038 45.100 0.074 0.000 1.100 163 G HN 0.834 nan 8.290 nan 0.000 0.470 164 G N -1.151 107.678 108.800 0.049 0.000 2.543 164 G HA2 0.622 4.581 3.960 -0.000 0.000 0.267 164 G HA3 0.622 4.581 3.960 -0.000 0.000 0.267 164 G C 1.643 176.562 174.900 0.032 0.000 1.406 164 G CA 1.580 46.696 45.100 0.026 0.000 1.048 164 G HN 1.813 nan 8.290 nan 0.000 0.548 165 V N -1.444 118.472 119.914 0.002 0.000 2.407 165 V HA -0.091 4.028 4.120 -0.000 0.000 0.248 165 V C 2.591 178.710 176.094 0.041 0.000 1.055 165 V CA 1.663 63.959 62.300 -0.007 0.000 1.049 165 V CB -0.922 30.873 31.823 -0.047 0.000 0.662 165 V HN 0.483 nan 8.190 nan 0.000 0.455 166 L N 0.458 121.699 121.223 0.030 0.000 2.156 166 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 166 L C 2.797 179.761 176.870 0.157 0.000 1.095 166 L CA 1.572 56.450 54.840 0.063 0.000 0.770 166 L CB -0.908 41.150 42.059 -0.001 0.000 0.914 166 L HN 0.386 nan 8.230 nan 0.000 0.439 167 N N 0.641 119.417 118.700 0.126 0.000 2.120 167 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 167 N C 1.927 177.561 175.510 0.207 0.000 1.024 167 N CA 1.603 54.746 53.050 0.154 0.000 0.852 167 N CB -0.072 38.508 38.487 0.156 0.000 1.003 167 N HN 0.315 nan 8.380 nan 0.000 0.424 168 A N 0.858 123.804 122.820 0.210 0.000 1.930 168 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 168 A C 2.016 179.738 177.584 0.229 0.000 1.175 168 A CA 0.799 52.993 52.037 0.262 0.000 0.627 168 A CB -0.811 18.239 19.000 0.083 0.000 0.815 168 A HN 0.317 nan 8.150 nan 0.000 0.443 169 F N 0.737 120.708 119.950 0.036 0.000 2.146 169 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 169 F C 2.260 178.090 175.800 0.051 0.000 1.096 169 F CA 1.987 59.997 58.000 0.016 0.000 1.275 169 F CB 0.024 39.011 39.000 -0.022 0.000 1.008 169 F HN 0.187 nan 8.300 nan 0.000 0.480 170 E N 0.494 120.813 120.200 0.198 0.000 2.150 170 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 170 E C 2.463 179.077 176.600 0.024 0.000 0.985 170 E CA 0.806 57.256 56.400 0.085 0.000 0.814 170 E CB -0.594 29.183 29.700 0.129 0.000 0.752 170 E HN 0.474 nan 8.360 nan 0.000 0.466 171 L N 0.160 121.435 121.223 0.086 0.000 2.056 171 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 171 L C 2.474 179.382 176.870 0.062 0.000 1.078 171 L CA 0.991 55.881 54.840 0.082 0.000 0.749 171 L CB -0.142 42.018 42.059 0.168 0.000 0.901 171 L HN 0.179 nan 8.230 nan 0.000 0.433 172 M N 0.282 119.945 119.600 0.106 0.000 2.108 172 M HA -0.285 4.195 4.480 -0.000 0.000 0.261 172 M C 2.182 178.453 176.300 -0.048 0.000 1.066 172 M CA 1.892 57.237 55.300 0.075 0.000 1.107 172 M CB -0.429 32.206 32.600 0.059 0.000 1.356 172 M HN 0.026 nan 8.290 nan 0.000 0.406 173 K N -0.629 119.682 120.400 -0.148 0.000 2.026 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 173 K C 1.858 178.413 176.600 -0.074 0.000 1.048 173 K CA 1.580 57.770 56.287 -0.161 0.000 0.929 173 K CB -0.326 32.037 32.500 -0.228 0.000 0.713 173 K HN 0.415 nan 8.250 nan 0.000 0.439 174 A N 1.325 124.114 122.820 -0.051 0.000 1.902 174 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 174 A C 2.140 179.705 177.584 -0.031 0.000 1.181 174 A CA 1.602 53.618 52.037 -0.035 0.000 0.623 174 A CB -0.429 18.551 19.000 -0.032 0.000 0.818 174 A HN 0.301 nan 8.150 nan 0.000 0.443 175 M N -0.556 119.028 119.600 -0.026 0.000 2.108 175 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 175 M C 2.167 178.460 176.300 -0.012 0.000 1.066 175 M CA 1.450 56.736 55.300 -0.022 0.000 1.107 175 M CB -1.172 31.419 32.600 -0.016 0.000 1.356 175 M HN 0.441 nan 8.290 nan 0.000 0.406 176 I N -0.314 120.249 120.570 -0.012 0.000 2.286 176 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 176 I C 2.177 178.290 176.117 -0.006 0.000 1.104 176 I CA 1.058 62.356 61.300 -0.003 0.000 1.397 176 I CB -0.340 37.656 38.000 -0.008 0.000 1.072 176 I HN 0.346 nan 8.210 nan 0.000 0.417 177 E N 0.915 121.106 120.200 -0.016 0.000 2.204 177 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 177 E C 2.156 178.752 176.600 -0.007 0.000 0.990 177 E CA 1.112 57.504 56.400 -0.012 0.000 0.821 177 E CB -0.096 29.594 29.700 -0.017 0.000 0.750 177 E HN 0.500 nan 8.360 nan 0.000 0.477 178 A N 0.188 123.003 122.820 -0.009 0.000 2.123 178 A HA 0.203 4.523 4.320 -0.000 0.000 0.214 178 A C 1.734 179.324 177.584 0.010 0.000 1.152 178 A CA 0.967 53.000 52.037 -0.006 0.000 0.728 178 A CB 0.005 18.994 19.000 -0.020 0.000 0.814 178 A HN 0.330 nan 8.150 nan 0.000 0.464 179 G N -2.136 106.674 108.800 0.016 0.000 2.138 179 G HA2 0.204 4.164 3.960 -0.000 0.000 0.193 179 G HA3 0.204 4.164 3.960 -0.000 0.000 0.193 179 G C 0.319 175.247 174.900 0.047 0.000 0.998 179 G CA 0.105 45.227 45.100 0.037 0.000 0.668 179 G HN 1.435 nan 8.290 nan 0.000 0.516 180 A N -0.127 122.710 122.820 0.027 0.000 2.445 180 A HA 0.787 5.106 4.320 -0.000 0.000 0.242 180 A C 1.558 179.166 177.584 0.040 0.000 1.075 180 A CA 1.057 53.110 52.037 0.025 0.000 0.777 180 A CB 0.687 19.686 19.000 -0.002 0.000 1.013 180 A HN 1.742 nan 8.150 nan 0.000 0.493 181 A N 1.238 124.083 122.820 0.043 0.000 2.014 181 A HA 0.592 4.912 4.320 -0.000 0.000 0.210 181 A C 1.072 178.683 177.584 0.045 0.000 1.188 181 A CA 1.316 53.381 52.037 0.047 0.000 0.731 181 A CB -0.164 18.864 19.000 0.046 0.000 0.858 181 A HN 2.133 nan 8.150 nan 0.000 0.464 182 A N -1.108 121.727 122.820 0.026 0.000 2.572 182 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 182 A C -1.309 176.300 177.584 0.042 0.000 1.072 182 A CA -0.398 51.664 52.037 0.041 0.000 0.691 182 A CB 1.428 20.419 19.000 -0.014 0.000 1.291 182 A HN 0.517 nan 8.150 nan 0.000 0.404 183 V N 2.028 121.998 119.914 0.092 0.000 2.760 183 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 183 V C -0.884 175.303 176.094 0.154 0.000 1.077 183 V CA -0.621 61.706 62.300 0.045 0.000 0.910 183 V CB 1.973 33.826 31.823 0.049 0.000 1.008 183 V HN 1.209 nan 8.190 nan 0.000 0.424 184 H N 1.652 120.764 119.070 0.070 0.000 2.529 184 H HA 0.841 5.397 4.556 -0.000 0.000 0.348 184 H C -1.763 173.544 175.328 -0.035 0.000 1.152 184 H CA -1.206 54.956 56.048 0.191 0.000 1.202 184 H CB 1.454 31.471 29.762 0.425 0.000 1.562 184 H HN 0.378 nan 8.280 nan 0.000 0.515 185 F N 0.770 120.880 119.950 0.267 0.000 2.540 185 F HA 0.300 4.826 4.527 -0.000 0.000 0.317 185 F C 0.007 175.828 175.800 0.035 0.000 1.104 185 F CA -0.856 57.211 58.000 0.112 0.000 0.913 185 F CB 2.249 41.264 39.000 0.026 0.000 1.170 185 F HN 0.814 nan 8.300 nan 0.000 0.450 186 E N 0.471 120.760 120.200 0.148 0.000 2.249 186 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 186 E C -0.934 175.642 176.600 -0.041 0.000 0.950 186 E CA -0.727 55.668 56.400 -0.008 0.000 0.827 186 E CB 1.835 31.494 29.700 -0.067 0.000 1.220 186 E HN 0.592 nan 8.360 nan 0.000 0.411 187 D N 0.012 120.373 120.400 -0.064 0.000 2.363 187 D HA -0.035 4.605 4.640 -0.000 0.000 0.214 187 D C 0.290 176.565 176.300 -0.041 0.000 1.093 187 D CA -0.079 53.900 54.000 -0.035 0.000 0.837 187 D CB -0.036 40.803 40.800 0.064 0.000 0.948 187 D HN 0.528 nan 8.370 nan 0.000 0.507 188 Q N -0.157 119.600 119.800 -0.071 0.000 2.249 188 Q HA 0.388 4.728 4.340 -0.000 0.000 0.226 188 Q C -0.431 175.510 176.000 -0.099 0.000 0.983 188 Q CA -0.931 54.817 55.803 -0.093 0.000 0.930 188 Q CB 1.548 30.222 28.738 -0.106 0.000 1.193 188 Q HN 0.116 nan 8.270 nan 0.000 0.508 189 L N 1.733 122.885 121.223 -0.118 0.000 2.445 189 L HA 0.403 4.743 4.340 -0.000 0.000 0.252 189 L C 0.443 177.239 176.870 -0.123 0.000 1.105 189 L CA -0.336 54.434 54.840 -0.117 0.000 0.943 189 L CB 0.627 42.619 42.059 -0.112 0.000 1.277 189 L HN 1.052 nan 8.230 nan 0.000 0.465 190 A N 1.002 123.740 122.820 -0.136 0.000 2.076 190 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 190 A C 2.087 179.600 177.584 -0.118 0.000 1.160 190 A CA 1.775 53.736 52.037 -0.127 0.000 0.653 190 A CB -0.290 18.625 19.000 -0.142 0.000 0.801 190 A HN 0.793 nan 8.150 nan 0.000 0.455 191 S N -1.367 114.257 115.700 -0.126 0.000 2.584 191 S HA 0.066 4.536 4.470 -0.000 0.000 0.240 191 S C 0.794 175.369 174.600 -0.042 0.000 0.975 191 S CA 1.066 59.209 58.200 -0.095 0.000 0.949 191 S CB -0.051 63.096 63.200 -0.087 0.000 0.761 191 S HN 0.823 nan 8.310 nan 0.000 0.536 192 V N 0.329 120.220 119.914 -0.038 0.000 3.157 192 V HA 0.307 4.427 4.120 -0.000 0.000 0.361 192 V C -0.535 175.552 176.094 -0.011 0.000 1.421 192 V CA -0.688 61.619 62.300 0.012 0.000 1.213 192 V CB -0.097 31.773 31.823 0.078 0.000 1.164 192 V HN 0.301 nan 8.190 nan 0.000 0.559 193 K N 3.170 123.548 120.400 -0.036 0.000 2.351 193 K HA 0.163 4.482 4.320 -0.000 0.000 0.287 193 K C 0.315 176.913 176.600 -0.003 0.000 1.068 193 K CA 0.234 56.501 56.287 -0.033 0.000 0.998 193 K CB 0.359 32.839 32.500 -0.034 0.000 0.968 193 K HN 0.645 nan 8.250 nan 0.000 0.464 201 K N -0.433 119.928 120.400 -0.065 0.000 2.237 201 K HA 0.561 4.881 4.320 -0.000 0.000 0.270 201 K C -0.760 175.759 176.600 -0.136 0.000 1.015 201 K CA -0.289 55.941 56.287 -0.094 0.000 0.949 201 K CB 1.864 34.309 32.500 -0.091 0.000 0.976 201 K HN 0.194 nan 8.250 nan 0.000 0.472 202 V N 4.389 124.191 119.914 -0.186 0.000 2.444 202 V HA 0.289 4.409 4.120 -0.000 0.000 0.294 202 V C -0.115 175.855 176.094 -0.207 0.000 1.022 202 V CA -0.858 61.275 62.300 -0.277 0.000 0.850 202 V CB 1.170 32.688 31.823 -0.508 0.000 0.992 202 V HN 0.587 nan 8.190 nan 0.000 0.426 203 L N 4.709 125.838 121.223 -0.156 0.000 2.439 203 L HA 0.668 5.008 4.340 -0.000 0.000 0.259 203 L C 0.175 177.001 176.870 -0.075 0.000 1.129 203 L CA -0.752 54.033 54.840 -0.091 0.000 0.803 203 L CB 1.605 43.636 42.059 -0.046 0.000 1.161 203 L HN 0.599 nan 8.230 nan 0.000 0.462 204 V N -1.290 118.605 119.914 -0.031 0.000 2.966 204 V HA 0.573 4.692 4.120 -0.000 0.000 0.317 204 V C -2.512 173.599 176.094 0.028 0.000 1.070 204 V CA -2.536 59.760 62.300 -0.006 0.000 1.008 204 V CB 0.931 32.749 31.823 -0.007 0.000 1.070 204 V HN 0.521 nan 8.190 nan 0.000 0.457 205 P HA 0.176 nan 4.420 nan 0.000 0.267 205 P C 0.960 178.305 177.300 0.075 0.000 1.200 205 P CA 0.260 63.392 63.100 0.053 0.000 0.772 205 P CB 0.353 32.074 31.700 0.035 0.000 0.855 206 T N 0.752 115.376 114.554 0.115 0.000 2.699 206 T HA -0.232 4.117 4.350 -0.000 0.000 0.268 206 T C 1.668 176.401 174.700 0.055 0.000 1.036 206 T CA 1.694 63.868 62.100 0.124 0.000 1.147 206 T CB -0.438 68.499 68.868 0.114 0.000 0.862 206 T HN 0.472 nan 8.240 nan 0.000 0.446 207 Q N 0.870 120.676 119.800 0.011 0.000 2.224 207 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 207 Q C 2.069 178.039 176.000 -0.050 0.000 0.970 207 Q CA 1.422 57.203 55.803 -0.038 0.000 0.865 207 Q CB -0.147 28.576 28.738 -0.024 0.000 0.922 207 Q HN 0.605 nan 8.270 nan 0.000 0.445 208 E N -0.689 119.498 120.200 -0.022 0.000 2.072 208 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 208 E C 1.875 178.432 176.600 -0.072 0.000 0.985 208 E CA 0.828 57.205 56.400 -0.039 0.000 0.801 208 E CB -0.192 29.498 29.700 -0.017 0.000 0.750 208 E HN 0.455 nan 8.360 nan 0.000 0.452 209 A N 1.469 124.259 122.820 -0.050 0.000 1.908 209 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 209 A C 2.188 179.635 177.584 -0.228 0.000 1.181 209 A CA 1.214 53.172 52.037 -0.131 0.000 0.627 209 A CB -0.677 18.267 19.000 -0.092 0.000 0.818 209 A HN 0.146 nan 8.150 nan 0.000 0.445 210 I N -0.526 119.935 120.570 -0.182 0.000 2.286 210 I HA -0.316 3.853 4.170 -0.000 0.000 0.248 210 I C 2.748 178.665 176.117 -0.334 0.000 1.115 210 I CA 1.482 62.580 61.300 -0.338 0.000 1.392 210 I CB -0.391 37.343 38.000 -0.444 0.000 1.065 210 I HN 0.458 nan 8.210 nan 0.000 0.418 211 Q N 0.514 120.180 119.800 -0.222 0.000 2.170 211 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 211 Q C 2.167 178.056 176.000 -0.184 0.000 0.976 211 Q CA 1.258 56.956 55.803 -0.174 0.000 0.858 211 Q CB -0.072 28.597 28.738 -0.114 0.000 0.907 211 Q HN 0.474 nan 8.270 nan 0.000 0.433 212 K N 0.495 120.763 120.400 -0.219 0.000 2.057 212 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 212 K C 2.064 178.401 176.600 -0.438 0.000 1.050 212 K CA 0.875 56.978 56.287 -0.307 0.000 0.935 212 K CB -0.044 32.286 32.500 -0.283 0.000 0.715 212 K HN 0.177 nan 8.250 nan 0.000 0.439 213 L N 0.527 121.536 121.223 -0.358 0.000 2.083 213 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 213 L C 2.315 179.093 176.870 -0.154 0.000 1.083 213 L CA 0.794 55.471 54.840 -0.272 0.000 0.752 213 L CB -0.457 41.499 42.059 -0.172 0.000 0.899 213 L HN -0.015 nan 8.230 nan 0.000 0.433 214 V N 0.101 119.930 119.914 -0.141 0.000 2.358 214 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 214 V C 2.768 178.866 176.094 0.006 0.000 1.047 214 V CA 1.762 64.060 62.300 -0.004 0.000 1.035 214 V CB -0.758 31.061 31.823 -0.008 0.000 0.658 214 V HN 0.469 nan 8.190 nan 0.000 0.452 215 A N -0.011 122.771 122.820 -0.063 0.000 1.902 215 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 215 A C 2.419 180.029 177.584 0.044 0.000 1.181 215 A CA 2.145 54.192 52.037 0.017 0.000 0.623 215 A CB -0.761 18.236 19.000 -0.005 0.000 0.818 215 A HN 0.566 nan 8.150 nan 0.000 0.443 216 A N -0.250 122.493 122.820 -0.128 0.000 1.877 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 216 A C 2.219 179.809 177.584 0.009 0.000 1.186 216 A CA 1.899 53.878 52.037 -0.096 0.000 0.620 216 A CB -0.471 18.405 19.000 -0.206 0.000 0.822 216 A HN 0.539 nan 8.150 nan 0.000 0.443 217 R N -0.451 120.073 120.500 0.039 0.000 2.096 217 R HA -0.022 4.317 4.340 -0.000 0.000 0.235 217 R C 2.051 178.409 176.300 0.096 0.000 1.127 217 R CA 1.329 57.482 56.100 0.088 0.000 0.968 217 R CB -0.398 29.966 30.300 0.107 0.000 0.861 217 R HN 0.534 nan 8.270 nan 0.000 0.440 218 L N -0.021 121.240 121.223 0.063 0.000 2.017 218 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 218 L C 2.472 179.380 176.870 0.063 0.000 1.073 218 L CA 1.903 56.705 54.840 -0.062 0.000 0.745 218 L CB -0.612 41.351 42.059 -0.160 0.000 0.894 218 L HN 0.532 nan 8.230 nan 0.000 0.432 219 C N 0.016 119.344 119.300 0.047 0.000 2.413 219 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 219 C C 3.060 177.991 174.990 -0.100 0.000 1.236 219 C CA 1.071 59.943 59.018 -0.243 0.000 1.735 219 C CB -0.989 26.311 27.740 -0.733 0.000 2.031 219 C HN 0.647 nan 8.230 nan 0.000 0.474 220 A N 0.425 123.229 122.820 -0.025 0.000 1.883 220 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 220 A C 1.887 179.517 177.584 0.076 0.000 1.186 220 A CA 2.347 54.407 52.037 0.038 0.000 0.624 220 A CB -0.843 18.213 19.000 0.092 0.000 0.822 220 A HN 0.681 nan 8.150 nan 0.000 0.444 221 D N -0.367 120.093 120.400 0.101 0.000 2.178 221 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 221 D C 2.050 178.422 176.300 0.121 0.000 0.980 221 D CA 1.330 55.425 54.000 0.159 0.000 0.842 221 D CB -0.386 40.575 40.800 0.269 0.000 0.948 221 D HN 0.242 nan 8.370 nan 0.000 0.472 222 V N 1.259 121.224 119.914 0.084 0.000 2.358 222 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 222 V C 2.771 178.892 176.094 0.045 0.000 1.047 222 V CA 2.177 64.519 62.300 0.070 0.000 1.035 222 V CB -0.991 30.890 31.823 0.097 0.000 0.658 222 V HN 0.380 nan 8.190 nan 0.000 0.452 223 T N -2.014 112.556 114.554 0.026 0.000 2.915 223 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 223 T C 1.590 176.310 174.700 0.034 0.000 1.071 223 T CA 1.380 63.489 62.100 0.016 0.000 1.132 223 T CB 0.009 68.875 68.868 -0.003 0.000 0.878 223 T HN 1.169 nan 8.240 nan 0.000 0.479 224 G N 0.178 109.013 108.800 0.059 0.000 2.131 224 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.223 224 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.223 224 G C -0.087 174.867 174.900 0.090 0.000 0.990 224 G CA -0.138 45.005 45.100 0.072 0.000 0.671 224 G HN 0.820 nan 8.290 nan 0.000 0.521 225 V N 1.060 121.032 119.914 0.097 0.000 2.459 225 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 225 V C -1.331 174.863 176.094 0.166 0.000 1.029 225 V CA -1.427 60.935 62.300 0.103 0.000 0.874 225 V CB 1.927 33.790 31.823 0.066 0.000 0.985 225 V HN 0.104 nan 8.190 nan 0.000 0.438 226 P HA 0.073 nan 4.420 nan 0.000 0.261 226 P C 0.385 177.771 177.300 0.143 0.000 1.650 226 P CA -0.143 63.097 63.100 0.234 0.000 0.846 226 P CB -0.722 30.999 31.700 0.035 0.000 1.758 227 T N 1.361 116.010 114.554 0.158 0.000 2.946 227 T HA 0.026 4.376 4.350 -0.000 0.000 0.312 227 T C 0.672 175.467 174.700 0.158 0.000 1.066 227 T CA 0.260 62.438 62.100 0.130 0.000 1.138 227 T CB 0.220 69.160 68.868 0.120 0.000 1.014 227 T HN -0.035 nan 8.240 nan 0.000 0.544 228 L N 2.975 124.281 121.223 0.139 0.000 2.371 228 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 228 L C 0.212 177.197 176.870 0.192 0.000 1.124 228 L CA 0.180 55.124 54.840 0.172 0.000 0.816 228 L CB 0.458 42.616 42.059 0.166 0.000 1.129 228 L HN 0.498 nan 8.230 nan 0.000 0.448 229 L N 3.746 125.107 121.223 0.230 0.000 2.313 229 L HA 0.563 4.903 4.340 -0.000 0.000 0.283 229 L C -1.137 175.898 176.870 0.275 0.000 1.013 229 L CA -0.700 54.295 54.840 0.258 0.000 0.816 229 L CB 1.791 43.997 42.059 0.245 0.000 1.236 229 L HN 0.271 nan 8.230 nan 0.000 0.419 230 V N 4.246 124.354 119.914 0.324 0.000 2.357 230 V HA 0.465 4.584 4.120 -0.000 0.000 0.284 230 V C 0.417 176.747 176.094 0.394 0.000 1.018 230 V CA -0.644 61.878 62.300 0.369 0.000 0.841 230 V CB 1.362 33.438 31.823 0.421 0.000 0.991 230 V HN 0.840 nan 8.190 nan 0.000 0.437 231 A N 5.729 128.746 122.820 0.330 0.000 2.276 231 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 231 A C 0.138 177.884 177.584 0.270 0.000 1.235 231 A CA -0.458 51.714 52.037 0.225 0.000 0.867 231 A CB 0.311 19.411 19.000 0.167 0.000 1.137 231 A HN 0.886 nan 8.150 nan 0.000 0.527 232 R N 1.730 122.315 120.500 0.141 0.000 2.532 232 R HA 0.624 4.964 4.340 -0.000 0.000 0.295 232 R C -0.753 175.517 176.300 -0.049 0.000 0.968 232 R CA -0.132 55.946 56.100 -0.036 0.000 0.916 232 R CB 1.502 31.584 30.300 -0.363 0.000 1.124 232 R HN 0.615 nan 8.270 nan 0.000 0.463 233 T N 1.271 115.781 114.554 -0.073 0.000 2.841 233 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 233 T C -0.633 173.966 174.700 -0.169 0.000 1.000 233 T CA -0.670 61.449 62.100 0.032 0.000 0.977 233 T CB 1.357 70.332 68.868 0.179 0.000 0.979 233 T HN 0.696 nan 8.240 nan 0.000 0.446 234 D N 2.983 123.301 120.400 -0.137 0.000 2.388 234 D HA 0.345 4.985 4.640 -0.000 0.000 0.221 234 D C 1.723 177.942 176.300 -0.134 0.000 1.133 234 D CA 0.026 53.919 54.000 -0.178 0.000 0.831 234 D CB 0.284 40.988 40.800 -0.161 0.000 0.962 234 D HN 0.600 nan 8.370 nan 0.000 0.502 235 A N 0.385 123.141 122.820 -0.107 0.000 2.125 235 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 235 A C 1.835 179.347 177.584 -0.119 0.000 1.156 235 A CA 1.262 53.232 52.037 -0.112 0.000 0.671 235 A CB -0.251 18.675 19.000 -0.123 0.000 0.794 235 A HN 0.187 nan 8.150 nan 0.000 0.459 236 D N -0.579 119.746 120.400 -0.125 0.000 2.219 236 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 236 D C 1.468 177.715 176.300 -0.088 0.000 0.970 236 D CA 1.356 55.294 54.000 -0.104 0.000 0.851 236 D CB -0.046 40.679 40.800 -0.125 0.000 0.943 236 D HN 0.341 nan 8.370 nan 0.000 0.488 237 A N -0.852 121.909 122.820 -0.098 0.000 2.469 237 A HA 0.654 4.974 4.320 -0.000 0.000 0.245 237 A C 0.710 178.251 177.584 -0.072 0.000 1.221 237 A CA 0.168 52.158 52.037 -0.079 0.000 0.946 237 A CB 0.410 19.357 19.000 -0.088 0.000 1.049 237 A HN 0.202 nan 8.150 nan 0.000 0.529 238 A N 1.378 124.150 122.820 -0.081 0.000 2.252 238 A HA 0.522 4.842 4.320 -0.000 0.000 0.309 238 A C -0.028 177.518 177.584 -0.064 0.000 1.285 238 A CA -0.059 51.930 52.037 -0.079 0.000 0.900 238 A CB 0.147 19.091 19.000 -0.092 0.000 1.157 238 A HN 0.307 nan 8.150 nan 0.000 0.536 239 D N 2.064 122.433 120.400 -0.052 0.000 2.501 239 D HA 0.307 4.947 4.640 -0.000 0.000 0.226 239 D C -0.328 175.953 176.300 -0.031 0.000 1.198 239 D CA 0.094 54.072 54.000 -0.037 0.000 0.830 239 D CB -0.263 40.520 40.800 -0.027 0.000 1.014 239 D HN 0.328 nan 8.370 nan 0.000 0.496 240 L N 0.111 121.305 121.223 -0.048 0.000 2.422 240 L HA 0.576 4.915 4.340 -0.000 0.000 0.264 240 L C -0.980 175.848 176.870 -0.071 0.000 0.984 240 L CA -1.139 53.675 54.840 -0.044 0.000 0.819 240 L CB 2.906 44.904 42.059 -0.102 0.000 1.330 240 L HN -0.037 nan 8.230 nan 0.000 0.410 241 I N 0.065 120.641 120.570 0.010 0.000 2.730 241 I HA 0.271 4.441 4.170 -0.000 0.000 0.298 241 I C 1.159 177.335 176.117 0.098 0.000 1.089 241 I CA -0.252 61.059 61.300 0.020 0.000 1.041 241 I CB 2.556 40.595 38.000 0.064 0.000 1.235 241 I HN 0.848 nan 8.210 nan 0.000 0.423 242 T N 1.681 116.268 114.554 0.054 0.000 2.867 242 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 242 T C 0.711 175.637 174.700 0.377 0.000 1.057 242 T CA 0.918 63.156 62.100 0.231 0.000 1.136 242 T CB -0.086 68.871 68.868 0.148 0.000 0.874 242 T HN 0.486 nan 8.240 nan 0.000 0.466 243 S N 0.527 116.357 115.700 0.216 0.000 2.588 243 S HA 0.422 4.891 4.470 -0.000 0.000 0.269 243 S C -1.373 173.100 174.600 -0.212 0.000 1.157 243 S CA -0.220 58.036 58.200 0.094 0.000 0.824 243 S CB 1.668 64.924 63.200 0.092 0.000 1.126 243 S HN 0.406 nan 8.310 nan 0.000 0.464 244 D N 0.528 120.629 120.400 -0.498 0.000 2.402 244 D HA 0.068 4.708 4.640 -0.000 0.000 0.216 244 D C 1.861 178.039 176.300 -0.203 0.000 1.128 244 D CA 0.332 54.057 54.000 -0.459 0.000 0.833 244 D CB -1.040 39.304 40.800 -0.760 0.000 0.971 244 D HN 0.502 nan 8.370 nan 0.000 0.503 245 C N -0.791 118.442 119.300 -0.113 0.000 2.409 245 C HA -0.024 4.436 4.460 -0.000 0.000 0.288 245 C C 0.645 175.624 174.990 -0.018 0.000 1.395 245 C CA -0.203 58.788 59.018 -0.046 0.000 1.792 245 C CB -0.867 26.865 27.740 -0.014 0.000 1.847 245 C HN 0.149 nan 8.230 nan 0.000 0.534 246 D N 1.508 121.905 120.400 -0.004 0.000 2.349 246 D HA 0.318 4.957 4.640 -0.000 0.000 0.232 246 D C -1.194 175.142 176.300 0.060 0.000 1.071 246 D CA -2.342 51.685 54.000 0.044 0.000 0.832 246 D CB 1.655 42.504 40.800 0.081 0.000 1.086 246 D HN 0.151 nan 8.370 nan 0.000 0.504 247 P HA -0.188 nan 4.420 nan 0.000 0.221 247 P C 1.315 178.664 177.300 0.081 0.000 1.145 247 P CA 0.695 63.823 63.100 0.047 0.000 0.795 247 P CB 0.111 31.836 31.700 0.042 0.000 0.775 248 Y N 1.888 122.202 120.300 0.023 0.000 2.333 248 Y HA -0.138 4.412 4.550 -0.001 0.000 0.290 248 Y C 1.621 177.571 175.900 0.083 0.000 1.144 248 Y CA 1.626 59.754 58.100 0.047 0.000 1.228 248 Y CB -0.491 38.001 38.460 0.054 0.000 0.985 248 Y HN -0.108 nan 8.280 nan 0.000 0.542 249 D N -1.108 119.387 120.400 0.158 0.000 2.349 249 D HA -0.070 4.569 4.640 -0.000 0.000 0.215 249 D C 2.264 178.613 176.300 0.081 0.000 1.016 249 D CA 0.963 55.059 54.000 0.160 0.000 0.870 249 D CB -0.146 40.749 40.800 0.158 0.000 0.917 249 D HN 0.486 nan 8.370 nan 0.000 0.524 250 S N 1.593 117.285 115.700 -0.013 0.000 2.383 250 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 250 S C 1.856 176.387 174.600 -0.115 0.000 1.030 250 S CA 1.281 59.448 58.200 -0.054 0.000 1.002 250 S CB -0.569 62.595 63.200 -0.059 0.000 0.829 250 S HN 0.524 nan 8.310 nan 0.000 0.467 251 E N 0.603 120.643 120.200 -0.267 0.000 2.265 251 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 251 E C 1.174 177.449 176.600 -0.542 0.000 0.996 251 E CA 1.017 57.138 56.400 -0.464 0.000 0.832 251 E CB -0.547 28.747 29.700 -0.678 0.000 0.756 251 E HN 0.729 nan 8.360 nan 0.000 0.491 252 F N 0.895 120.857 119.950 0.020 0.000 2.746 252 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 252 F C 0.959 176.824 175.800 0.108 0.000 1.113 252 F CA -0.406 57.661 58.000 0.112 0.000 1.367 252 F CB 0.430 39.474 39.000 0.074 0.000 1.111 252 F HN -0.132 nan 8.300 nan 0.000 0.590 253 I N 1.523 122.190 120.570 0.162 0.000 2.396 253 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 253 I C 1.648 177.824 176.117 0.098 0.000 1.056 253 I CA -0.084 61.282 61.300 0.109 0.000 1.365 253 I CB 1.256 39.279 38.000 0.039 0.000 1.407 253 I HN 0.155 nan 8.210 nan 0.000 0.509 254 T N 1.480 116.088 114.554 0.091 0.000 2.904 254 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 254 T C 1.442 176.200 174.700 0.096 0.000 1.059 254 T CA 0.858 63.013 62.100 0.093 0.000 1.137 254 T CB 0.216 69.106 68.868 0.036 0.000 0.879 254 T HN 0.937 nan 8.240 nan 0.000 0.467 255 G N 0.921 109.804 108.800 0.139 0.000 2.284 255 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 255 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 255 G C -0.094 174.916 174.900 0.183 0.000 0.998 255 G CA 0.087 45.289 45.100 0.170 0.000 0.651 255 G HN 0.878 nan 8.290 nan 0.000 0.489 256 E N 0.917 121.188 120.200 0.119 0.000 2.360 256 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 256 E C 0.202 176.802 176.600 -0.001 0.000 1.022 256 E CA -0.466 55.963 56.400 0.049 0.000 0.887 256 E CB 0.455 30.168 29.700 0.021 0.000 0.990 256 E HN 0.408 nan 8.360 nan 0.000 0.426 257 R N 2.536 122.955 120.500 -0.135 0.000 2.599 257 R HA 0.270 4.610 4.340 -0.000 0.000 0.295 257 R C -0.488 175.685 176.300 -0.211 0.000 0.963 257 R CA -0.464 55.424 56.100 -0.354 0.000 0.883 257 R CB 1.479 31.393 30.300 -0.643 0.000 1.171 257 R HN 0.779 nan 8.270 nan 0.000 0.450 258 T N -0.320 114.128 114.554 -0.177 0.000 2.810 258 T HA 0.086 4.435 4.350 -0.000 0.000 0.277 258 T C 1.427 176.032 174.700 -0.159 0.000 0.973 258 T CA -0.086 61.949 62.100 -0.108 0.000 0.949 258 T CB 1.305 70.158 68.868 -0.025 0.000 1.075 258 T HN 0.646 nan 8.240 nan 0.000 0.537 259 S N 0.071 115.696 115.700 -0.125 0.000 2.399 259 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 259 S C 1.455 175.934 174.600 -0.203 0.000 1.022 259 S CA 1.085 59.203 58.200 -0.137 0.000 0.983 259 S CB -0.794 62.350 63.200 -0.094 0.000 0.803 259 S HN 0.803 nan 8.310 nan 0.000 0.480 260 E N 1.351 121.383 120.200 -0.279 0.000 2.478 260 E HA 0.306 4.656 4.350 -0.000 0.000 0.198 260 E C 1.460 177.699 176.600 -0.602 0.000 1.046 260 E CA 0.555 56.669 56.400 -0.478 0.000 0.870 260 E CB -0.661 28.597 29.700 -0.735 0.000 0.818 260 E HN 0.694 nan 8.360 nan 0.000 0.527 261 G N -0.278 108.258 108.800 -0.440 0.000 2.175 261 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 261 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 261 G C 0.074 174.769 174.900 -0.343 0.000 0.982 261 G CA -0.268 44.603 45.100 -0.382 0.000 0.641 261 G HN 0.288 nan 8.290 nan 0.000 0.527 262 F N -0.318 119.535 119.950 -0.162 0.000 2.380 262 F HA 0.657 5.184 4.527 -0.001 0.000 0.325 262 F C 0.700 176.396 175.800 -0.173 0.000 1.136 262 F CA -0.914 57.051 58.000 -0.060 0.000 1.171 262 F CB 0.579 39.578 39.000 -0.002 0.000 1.230 262 F HN -0.065 nan 8.300 nan 0.000 0.554 263 F N 1.251 121.326 119.950 0.208 0.000 2.436 263 F HA 0.430 4.957 4.527 -0.000 0.000 0.340 263 F C 0.348 176.183 175.800 0.058 0.000 1.113 263 F CA -1.062 56.999 58.000 0.101 0.000 1.022 263 F CB 0.949 39.995 39.000 0.077 0.000 1.128 263 F HN 0.220 nan 8.300 nan 0.000 0.466 264 R N 1.388 121.989 120.500 0.168 0.000 2.590 264 R HA 0.403 4.742 4.340 -0.000 0.000 0.274 264 R C 0.245 176.561 176.300 0.027 0.000 1.061 264 R CA 0.042 56.178 56.100 0.060 0.000 1.081 264 R CB 0.761 31.058 30.300 -0.005 0.000 0.984 264 R HN 0.836 nan 8.270 nan 0.000 0.448 265 T N -1.467 113.065 114.554 -0.037 0.000 2.693 265 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 265 T C -0.669 173.924 174.700 -0.179 0.000 0.994 265 T CA -0.973 61.102 62.100 -0.042 0.000 1.033 265 T CB 1.182 70.090 68.868 0.068 0.000 1.342 265 T HN 0.632 nan 8.240 nan 0.000 0.538 266 H N 0.145 119.294 119.070 0.132 0.000 2.623 266 H HA 0.678 5.234 4.556 -0.000 0.000 0.299 266 H C 0.264 175.609 175.328 0.029 0.000 1.052 266 H CA -0.262 55.848 56.048 0.104 0.000 1.231 266 H CB 0.870 30.734 29.762 0.170 0.000 1.389 266 H HN 0.960 nan 8.280 nan 0.000 0.469 267 A N 3.341 126.211 122.820 0.083 0.000 2.425 267 A HA 0.637 4.957 4.320 -0.000 0.000 0.249 267 A C 0.795 178.391 177.584 0.020 0.000 1.084 267 A CA 0.609 52.652 52.037 0.009 0.000 0.781 267 A CB 0.044 19.038 19.000 -0.010 0.000 1.019 267 A HN 0.915 nan 8.150 nan 0.000 0.490 268 G N 0.289 109.075 108.800 -0.023 0.000 2.337 268 G HA2 0.400 4.360 3.960 -0.000 0.000 0.298 268 G HA3 0.400 4.360 3.960 -0.000 0.000 0.298 268 G C 0.017 174.910 174.900 -0.011 0.000 1.335 268 G CA -0.147 44.951 45.100 -0.002 0.000 0.875 268 G HN 1.118 nan 8.290 nan 0.000 0.579 269 I N -0.596 119.992 120.570 0.029 0.000 2.454 269 I HA 0.081 4.251 4.170 -0.000 0.000 0.254 269 I C 2.051 178.214 176.117 0.077 0.000 1.156 269 I CA 1.766 63.111 61.300 0.077 0.000 1.433 269 I CB -0.824 37.256 38.000 0.133 0.000 1.082 269 I HN 0.570 nan 8.210 nan 0.000 0.432 270 E N 0.977 121.214 120.200 0.061 0.000 2.051 270 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 270 E C 2.246 178.817 176.600 -0.049 0.000 0.991 270 E CA 1.482 57.943 56.400 0.102 0.000 0.799 270 E CB -0.397 29.427 29.700 0.207 0.000 0.748 270 E HN 0.683 nan 8.360 nan 0.000 0.449 271 Q N 0.058 119.672 119.800 -0.311 0.000 2.119 271 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 271 Q C 2.126 177.940 176.000 -0.308 0.000 0.972 271 Q CA 1.322 56.677 55.803 -0.747 0.000 0.847 271 Q CB -0.138 28.194 28.738 -0.676 0.000 0.903 271 Q HN 0.310 nan 8.270 nan 0.000 0.433 272 A N 0.839 123.593 122.820 -0.111 0.000 1.902 272 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 272 A C 1.970 179.670 177.584 0.193 0.000 1.181 272 A CA 1.372 53.425 52.037 0.026 0.000 0.623 272 A CB -0.704 18.317 19.000 0.035 0.000 0.818 272 A HN 0.476 nan 8.150 nan 0.000 0.443 273 I N -0.650 120.035 120.570 0.191 0.000 2.226 273 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 273 I C 2.851 179.018 176.117 0.084 0.000 1.100 273 I CA 1.573 62.958 61.300 0.141 0.000 1.374 273 I CB -0.336 37.710 38.000 0.077 0.000 1.057 273 I HN 0.441 nan 8.210 nan 0.000 0.413 274 S N 0.696 116.436 115.700 0.067 0.000 2.370 274 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 274 S C 2.254 176.928 174.600 0.123 0.000 1.033 274 S CA 1.262 59.543 58.200 0.136 0.000 1.011 274 S CB -0.095 63.198 63.200 0.156 0.000 0.852 274 S HN 0.261 nan 8.310 nan 0.000 0.457 275 R N 0.651 121.116 120.500 -0.058 0.000 2.073 275 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 275 R C 2.624 178.572 176.300 -0.586 0.000 1.120 275 R CA 1.273 57.127 56.100 -0.410 0.000 0.967 275 R CB -1.831 28.262 30.300 -0.346 0.000 0.862 275 R HN 0.540 nan 8.270 nan 0.000 0.436 276 G N 1.444 110.183 108.800 -0.101 0.000 2.446 276 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 276 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 276 G C 1.614 176.513 174.900 -0.001 0.000 1.168 276 G CA 0.579 45.732 45.100 0.088 0.000 0.771 276 G HN 0.213 nan 8.290 nan 0.000 0.551 277 L N 0.552 121.788 121.223 0.022 0.000 2.083 277 L HA -0.063 4.276 4.340 -0.000 0.000 0.209 277 L C 3.368 180.287 176.870 0.083 0.000 1.083 277 L CA 1.037 55.956 54.840 0.131 0.000 0.752 277 L CB -0.338 41.844 42.059 0.206 0.000 0.899 277 L HN 0.327 nan 8.230 nan 0.000 0.433 278 A N -0.826 121.962 122.820 -0.054 0.000 1.929 278 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 278 A C 2.001 179.634 177.584 0.081 0.000 1.176 278 A CA 1.026 52.986 52.037 -0.128 0.000 0.628 278 A CB -0.678 18.040 19.000 -0.470 0.000 0.816 278 A HN 0.459 nan 8.150 nan 0.000 0.444 279 Y N -0.533 119.818 120.300 0.086 0.000 2.457 279 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 279 Y C 2.816 178.783 175.900 0.110 0.000 1.125 279 Y CA -0.030 58.152 58.100 0.136 0.000 1.254 279 Y CB -0.219 38.309 38.460 0.113 0.000 1.012 279 Y HN 0.355 nan 8.280 nan 0.000 0.555 280 A N 1.706 124.563 122.820 0.062 0.000 1.896 280 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 280 A C -0.328 177.105 177.584 -0.251 0.000 1.206 280 A CA 1.956 53.867 52.037 -0.210 0.000 0.647 280 A CB -1.891 16.679 19.000 -0.716 0.000 0.828 280 A HN 0.270 nan 8.150 nan 0.000 0.455 281 P HA -0.078 nan 4.420 nan 0.000 0.228 281 P C 0.407 177.445 177.300 -0.435 0.000 1.151 281 P CA 1.034 63.909 63.100 -0.375 0.000 0.770 281 P CB -0.170 31.264 31.700 -0.444 0.000 0.786 282 Y N -1.176 119.120 120.300 -0.007 0.000 2.481 282 Y HA 0.433 4.983 4.550 -0.000 0.000 0.258 282 Y C 1.352 177.285 175.900 0.055 0.000 1.103 282 Y CA -0.242 57.864 58.100 0.010 0.000 1.287 282 Y CB 0.128 38.596 38.460 0.013 0.000 1.108 282 Y HN -0.155 nan 8.280 nan 0.000 0.529 283 A N -0.266 122.678 122.820 0.206 0.000 2.354 283 A HA 0.378 4.698 4.320 -0.000 0.000 0.321 283 A C 0.142 177.849 177.584 0.205 0.000 1.125 283 A CA -0.570 51.595 52.037 0.214 0.000 0.799 283 A CB 0.880 20.021 19.000 0.236 0.000 1.293 283 A HN 0.159 nan 8.150 nan 0.000 0.452 284 D N -0.224 120.323 120.400 0.245 0.000 2.194 284 D HA 0.087 4.727 4.640 -0.000 0.000 0.204 284 D C -0.199 176.252 176.300 0.251 0.000 0.964 284 D CA 1.468 55.637 54.000 0.281 0.000 0.846 284 D CB 0.076 41.076 40.800 0.333 0.000 0.962 284 D HN 0.280 nan 8.370 nan 0.000 0.490 285 L N -0.033 121.337 121.223 0.245 0.000 2.409 285 L HA 0.354 4.694 4.340 -0.000 0.000 0.262 285 L C -0.642 176.410 176.870 0.302 0.000 0.992 285 L CA -0.856 54.135 54.840 0.251 0.000 0.817 285 L CB 2.889 45.100 42.059 0.253 0.000 1.350 285 L HN -0.359 nan 8.230 nan 0.000 0.411 286 V N 0.831 120.941 119.914 0.327 0.000 2.495 286 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 286 V C -1.495 174.914 176.094 0.524 0.000 1.031 286 V CA -0.487 62.054 62.300 0.402 0.000 0.871 286 V CB 1.817 33.849 31.823 0.349 0.000 0.988 286 V HN 0.760 nan 8.190 nan 0.000 0.432 287 W N 6.279 127.732 121.300 0.255 0.000 2.781 287 W HA 0.596 5.255 4.660 -0.001 0.000 0.333 287 W C -0.986 175.522 176.519 -0.018 0.000 1.047 287 W CA -1.665 55.766 57.345 0.144 0.000 1.236 287 W CB 1.475 31.019 29.460 0.140 0.000 1.394 287 W HN 0.644 nan 8.180 nan 0.000 0.466 288 C N 7.733 127.000 119.300 -0.055 0.000 2.225 288 C HA 0.355 4.814 4.460 -0.000 0.000 0.323 288 C C 0.295 175.035 174.990 -0.417 0.000 1.164 288 C CA -0.482 58.259 59.018 -0.461 0.000 1.565 288 C CB -0.452 26.657 27.740 -1.052 0.000 2.124 288 C HN 0.627 nan 8.230 nan 0.000 0.461 289 E N 3.467 123.285 120.200 -0.636 0.000 2.465 289 E HA 0.160 4.509 4.350 -0.000 0.000 0.260 289 E C 0.225 176.623 176.600 -0.337 0.000 0.980 289 E CA 0.790 56.873 56.400 -0.528 0.000 0.927 289 E CB 0.973 30.282 29.700 -0.652 0.000 0.934 289 E HN 0.872 nan 8.360 nan 0.000 0.459 290 T N 0.245 114.610 114.554 -0.315 0.000 2.906 290 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 290 T C 0.508 175.041 174.700 -0.278 0.000 1.061 290 T CA -0.530 61.390 62.100 -0.300 0.000 1.000 290 T CB 1.655 70.322 68.868 -0.335 0.000 1.103 290 T HN 0.221 nan 8.240 nan 0.000 0.486 291 S N 0.786 116.354 115.700 -0.220 0.000 2.506 291 S HA 0.214 4.683 4.470 -0.000 0.000 0.219 291 S C 0.697 175.172 174.600 -0.207 0.000 1.031 291 S CA 0.463 58.542 58.200 -0.201 0.000 0.911 291 S CB -0.127 62.982 63.200 -0.151 0.000 0.812 291 S HN 1.152 nan 8.310 nan 0.000 0.497 292 T N 1.807 116.251 114.554 -0.182 0.000 2.833 292 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 292 T C -3.302 171.313 174.700 -0.142 0.000 1.015 292 T CA -2.122 59.891 62.100 -0.146 0.000 0.963 292 T CB 1.298 70.123 68.868 -0.073 0.000 0.955 292 T HN -0.050 nan 8.240 nan 0.000 0.449 293 P HA 0.299 nan 4.420 nan 0.000 0.267 293 P C -0.887 176.443 177.300 0.050 0.000 1.328 293 P CA 0.173 63.166 63.100 -0.179 0.000 0.990 293 P CB 0.123 31.297 31.700 -0.878 0.000 1.168 294 D N 3.171 123.668 120.400 0.161 0.000 2.549 294 D HA 0.140 4.779 4.640 -0.000 0.000 0.251 294 D C 0.912 177.261 176.300 0.082 0.000 1.153 294 D CA -0.585 53.496 54.000 0.134 0.000 0.861 294 D CB 1.281 42.121 40.800 0.067 0.000 1.207 294 D HN 0.000 nan 8.370 nan 0.000 0.543 295 L N 2.384 123.633 121.223 0.044 0.000 2.017 295 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 295 L C 2.070 178.908 176.870 -0.053 0.000 1.073 295 L CA 0.892 55.662 54.840 -0.117 0.000 0.745 295 L CB -0.115 41.863 42.059 -0.135 0.000 0.894 295 L HN 0.459 nan 8.230 nan 0.000 0.432 296 E N -0.037 120.163 120.200 -0.001 0.000 2.110 296 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 296 E C 2.196 178.821 176.600 0.043 0.000 0.988 296 E CA 0.861 57.272 56.400 0.017 0.000 0.804 296 E CB -0.214 29.499 29.700 0.023 0.000 0.745 296 E HN 0.341 nan 8.360 nan 0.000 0.458 297 L N 0.491 121.745 121.223 0.051 0.000 2.056 297 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 297 L C 2.184 179.134 176.870 0.133 0.000 1.078 297 L CA 1.639 56.526 54.840 0.080 0.000 0.749 297 L CB -0.836 41.258 42.059 0.059 0.000 0.901 297 L HN 0.009 nan 8.230 nan 0.000 0.433 298 A N -0.082 122.801 122.820 0.103 0.000 1.902 298 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 298 A C 2.427 180.177 177.584 0.277 0.000 1.181 298 A CA 1.681 53.817 52.037 0.166 0.000 0.623 298 A CB -0.605 18.297 19.000 -0.163 0.000 0.818 298 A HN 0.465 nan 8.150 nan 0.000 0.443 299 R N -0.679 119.901 120.500 0.133 0.000 2.092 299 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 299 R C 2.380 178.742 176.300 0.104 0.000 1.119 299 R CA 1.482 57.646 56.100 0.107 0.000 0.970 299 R CB -0.235 30.087 30.300 0.037 0.000 0.864 299 R HN 0.525 nan 8.270 nan 0.000 0.440 300 R N -0.640 119.930 120.500 0.117 0.000 2.075 300 R HA -0.145 4.194 4.340 -0.000 0.000 0.232 300 R C 2.029 178.403 176.300 0.123 0.000 1.126 300 R CA 1.633 57.793 56.100 0.100 0.000 0.963 300 R CB -0.336 30.024 30.300 0.100 0.000 0.858 300 R HN 0.226 nan 8.270 nan 0.000 0.435 301 F N 0.724 120.714 119.950 0.067 0.000 2.113 301 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 301 F C 2.056 177.854 175.800 -0.003 0.000 1.103 301 F CA 1.491 59.531 58.000 0.066 0.000 1.248 301 F CB -0.468 38.619 39.000 0.146 0.000 0.999 301 F HN 0.079 nan 8.300 nan 0.000 0.475 302 A N -0.056 122.769 122.820 0.008 0.000 1.877 302 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 302 A C 2.120 179.509 177.584 -0.324 0.000 1.186 302 A CA 1.769 53.615 52.037 -0.320 0.000 0.620 302 A CB -0.937 17.929 19.000 -0.223 0.000 0.822 302 A HN 0.577 nan 8.150 nan 0.000 0.443 303 Q N -0.506 119.231 119.800 -0.105 0.000 2.077 303 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 303 Q C 2.441 178.385 176.000 -0.094 0.000 0.989 303 Q CA 1.643 57.419 55.803 -0.045 0.000 0.853 303 Q CB -0.461 28.273 28.738 -0.008 0.000 0.907 303 Q HN 0.695 nan 8.270 nan 0.000 0.418 304 A N 1.042 123.770 122.820 -0.153 0.000 1.865 304 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 304 A C 2.006 179.476 177.584 -0.191 0.000 1.191 304 A CA 1.476 53.417 52.037 -0.160 0.000 0.623 304 A CB -0.653 18.231 19.000 -0.192 0.000 0.826 304 A HN 0.284 nan 8.150 nan 0.000 0.444 305 I N -0.209 120.136 120.570 -0.375 0.000 2.226 305 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 305 I C 2.166 178.233 176.117 -0.083 0.000 1.100 305 I CA 1.828 62.959 61.300 -0.281 0.000 1.374 305 I CB -1.967 35.720 38.000 -0.522 0.000 1.057 305 I HN 0.500 nan 8.210 nan 0.000 0.413 306 H N 0.402 119.429 119.070 -0.072 0.000 2.495 306 H HA 0.079 4.634 4.556 -0.000 0.000 0.287 306 H C 2.219 177.519 175.328 -0.046 0.000 1.033 306 H CA 0.695 56.721 56.048 -0.037 0.000 1.307 306 H CB 0.184 29.912 29.762 -0.055 0.000 1.401 306 H HN 0.335 nan 8.280 nan 0.000 0.555 307 A N 0.885 123.727 122.820 0.037 0.000 1.972 307 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 307 A C 2.146 179.696 177.584 -0.058 0.000 1.169 307 A CA 1.332 53.363 52.037 -0.010 0.000 0.635 307 A CB 0.002 18.986 19.000 -0.027 0.000 0.810 307 A HN 0.101 nan 8.150 nan 0.000 0.446 308 K N -1.743 118.601 120.400 -0.093 0.000 2.214 308 K HA 0.142 4.461 4.320 -0.000 0.000 0.201 308 K C -0.670 175.654 176.600 -0.460 0.000 1.049 308 K CA 0.664 56.769 56.287 -0.303 0.000 0.978 308 K CB 0.164 32.437 32.500 -0.379 0.000 0.842 308 K HN 0.501 nan 8.250 nan 0.000 0.474 309 Y N 1.778 122.101 120.300 0.039 0.000 2.805 309 Y HA 0.320 4.870 4.550 -0.000 0.000 0.339 309 Y C -2.397 173.573 175.900 0.117 0.000 1.012 309 Y CA -2.903 55.236 58.100 0.064 0.000 1.262 309 Y CB 0.964 39.462 38.460 0.063 0.000 1.100 309 Y HN -0.028 nan 8.280 nan 0.000 0.559 310 P HA 0.082 nan 4.420 nan 0.000 0.264 310 P C 1.016 178.325 177.300 0.014 0.000 1.193 310 P CA 1.325 64.452 63.100 0.046 0.000 0.763 310 P CB 0.797 32.494 31.700 -0.006 0.000 0.810 311 G N 1.706 110.391 108.800 -0.191 0.000 2.179 311 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 311 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 311 G C 0.387 175.316 174.900 0.048 0.000 0.977 311 G CA 0.137 45.152 45.100 -0.142 0.000 0.641 311 G HN 0.654 nan 8.290 nan 0.000 0.533 312 K N 0.971 121.507 120.400 0.227 0.000 2.511 312 K HA 0.340 4.660 4.320 -0.000 0.000 0.280 312 K C 0.864 177.595 176.600 0.219 0.000 1.008 312 K CA 0.011 56.435 56.287 0.228 0.000 1.050 312 K CB -0.068 32.565 32.500 0.220 0.000 0.889 312 K HN 0.326 nan 8.250 nan 0.000 0.484 313 L N 6.135 127.440 121.223 0.138 0.000 2.367 313 L HA 0.226 4.565 4.340 -0.000 0.000 0.275 313 L C 0.019 176.976 176.870 0.145 0.000 1.129 313 L CA -0.269 54.630 54.840 0.099 0.000 0.839 313 L CB 0.174 42.254 42.059 0.034 0.000 1.133 313 L HN 0.484 nan 8.230 nan 0.000 0.453 314 L N 2.900 124.201 121.223 0.129 0.000 2.313 314 L HA 0.876 5.216 4.340 -0.000 0.000 0.268 314 L C -0.092 176.996 176.870 0.364 0.000 1.010 314 L CA -0.724 54.245 54.840 0.214 0.000 0.814 314 L CB 1.808 43.847 42.059 -0.034 0.000 1.304 314 L HN 0.652 nan 8.230 nan 0.000 0.441 315 A N 0.844 123.944 122.820 0.466 0.000 2.386 315 A HA 0.701 5.021 4.320 -0.000 0.000 0.311 315 A C -1.953 175.745 177.584 0.189 0.000 1.068 315 A CA -0.357 51.896 52.037 0.360 0.000 0.743 315 A CB 1.365 20.567 19.000 0.337 0.000 1.258 315 A HN 0.602 nan 8.150 nan 0.000 0.429 316 Y N 1.934 122.062 120.300 -0.287 0.000 2.442 316 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 316 Y C -0.119 175.147 175.900 -1.057 0.000 0.976 316 Y CA -0.525 57.227 58.100 -0.580 0.000 1.040 316 Y CB 1.843 39.899 38.460 -0.674 0.000 1.228 316 Y HN 0.985 nan 8.280 nan 0.000 0.451 317 N N 3.381 121.187 118.700 -1.490 0.000 2.701 317 N HA 0.814 5.554 4.740 -0.000 0.000 0.290 317 N C -1.633 173.265 175.510 -1.019 0.000 1.338 317 N CA -0.672 51.483 53.050 -1.492 0.000 0.799 317 N CB 2.211 39.839 38.487 -1.432 0.000 1.491 317 N HN 0.733 nan 8.380 nan 0.000 0.540 318 C N -1.880 116.988 119.300 -0.720 0.000 3.241 318 C HA 0.567 5.027 4.460 -0.000 0.000 0.348 318 C C 0.991 175.737 174.990 -0.407 0.000 1.180 318 C CA -0.566 58.121 59.018 -0.552 0.000 1.273 318 C CB 0.974 28.351 27.740 -0.606 0.000 1.620 318 C HN 0.818 nan 8.230 nan 0.000 0.510 319 S N 1.961 117.458 115.700 -0.339 0.000 2.338 319 S HA 0.135 4.605 4.470 -0.000 0.000 0.218 319 S C -1.784 172.683 174.600 -0.222 0.000 1.032 319 S CA 1.677 59.721 58.200 -0.258 0.000 0.999 319 S CB -0.592 62.467 63.200 -0.235 0.000 0.905 319 S HN 0.884 nan 8.310 nan 0.000 0.439 320 P HA 0.387 nan 4.420 nan 0.000 0.288 320 P C -1.084 176.154 177.300 -0.104 0.000 1.300 320 P CA -0.630 62.318 63.100 -0.253 0.000 0.910 320 P CB 1.214 32.704 31.700 -0.350 0.000 1.256 321 S N -0.097 115.532 115.700 -0.118 0.000 2.572 321 S HA 0.321 4.790 4.470 -0.000 0.000 0.279 321 S C 0.310 174.937 174.600 0.046 0.000 1.341 321 S CA -0.468 57.655 58.200 -0.129 0.000 1.043 321 S CB -0.818 62.255 63.200 -0.211 0.000 0.887 321 S HN 0.274 nan 8.310 nan 0.000 0.516 322 F N 0.402 120.368 119.950 0.026 0.000 2.572 322 F HA 0.339 4.865 4.527 -0.000 0.000 0.370 322 F C 1.258 177.053 175.800 -0.008 0.000 1.103 322 F CA -1.170 56.826 58.000 -0.006 0.000 1.286 322 F CB -0.787 38.203 39.000 -0.018 0.000 1.105 322 F HN 0.661 nan 8.300 nan 0.000 0.583 323 N N 1.739 120.487 118.700 0.079 0.000 2.708 323 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 323 N C 1.018 176.469 175.510 -0.099 0.000 1.097 323 N CA 0.991 54.002 53.050 -0.065 0.000 0.710 323 N CB -0.762 37.717 38.487 -0.014 0.000 1.032 323 N HN 0.975 nan 8.380 nan 0.000 0.551 324 W N 0.673 121.908 121.300 -0.109 0.000 2.355 324 W HA -0.203 4.457 4.660 -0.001 0.000 0.309 324 W C 1.668 178.107 176.519 -0.133 0.000 1.206 324 W CA 1.478 58.740 57.345 -0.139 0.000 1.284 324 W CB -1.087 28.264 29.460 -0.181 0.000 1.145 324 W HN 0.275 nan 8.180 nan 0.000 0.502 325 Q N 2.560 121.581 119.800 -1.298 0.000 2.291 325 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 325 Q C 1.871 177.577 176.000 -0.489 0.000 0.976 325 Q CA 2.086 57.146 55.803 -1.238 0.000 0.875 325 Q CB -1.132 26.737 28.738 -1.448 0.000 0.927 325 Q HN 0.496 nan 8.270 nan 0.000 0.450 326 K N 0.843 121.028 120.400 -0.358 0.000 2.428 326 K HA -0.178 4.142 4.320 -0.000 0.000 0.202 326 K C -0.207 176.312 176.600 -0.135 0.000 1.039 326 K CA 1.356 57.529 56.287 -0.188 0.000 0.935 326 K CB 0.000 32.435 32.500 -0.108 0.000 0.744 326 K HN 0.408 nan 8.250 nan 0.000 0.500 327 N N -1.138 117.482 118.700 -0.134 0.000 2.827 327 N HA 0.259 4.999 4.740 -0.000 0.000 0.248 327 N C -1.960 173.544 175.510 -0.011 0.000 1.074 327 N CA -0.516 52.493 53.050 -0.068 0.000 1.042 327 N CB 1.138 39.609 38.487 -0.026 0.000 1.684 327 N HN -0.041 nan 8.380 nan 0.000 0.542 328 L N 1.266 122.482 121.223 -0.012 0.000 3.940 328 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 328 L C -1.304 175.559 176.870 -0.011 0.000 1.024 328 L CA -1.105 53.757 54.840 0.036 0.000 1.026 328 L CB 0.978 43.105 42.059 0.113 0.000 1.482 328 L HN 0.569 nan 8.230 nan 0.000 0.390 329 D N -0.129 120.275 120.400 0.007 0.000 2.358 329 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 329 D C 0.140 176.428 176.300 -0.019 0.000 1.163 329 D CA -0.448 53.544 54.000 -0.014 0.000 0.945 329 D CB 1.170 41.968 40.800 -0.003 0.000 1.152 329 D HN 0.483 nan 8.370 nan 0.000 0.451 330 D N -0.152 120.228 120.400 -0.034 0.000 2.190 330 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 330 D C 1.922 178.220 176.300 -0.003 0.000 0.992 330 D CA 1.444 55.422 54.000 -0.036 0.000 0.854 330 D CB -0.078 40.698 40.800 -0.040 0.000 0.936 330 D HN 0.640 nan 8.370 nan 0.000 0.462 331 K N 0.004 120.408 120.400 0.007 0.000 2.097 331 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 331 K C 1.816 178.444 176.600 0.047 0.000 1.050 331 K CA 1.190 57.490 56.287 0.022 0.000 0.938 331 K CB -0.516 31.992 32.500 0.015 0.000 0.718 331 K HN -0.067 nan 8.250 nan 0.000 0.442 332 T N 1.738 116.330 114.554 0.064 0.000 2.904 332 T HA 0.053 4.403 4.350 -0.000 0.000 0.267 332 T C 1.924 176.749 174.700 0.207 0.000 1.059 332 T CA 0.875 63.050 62.100 0.124 0.000 1.137 332 T CB -0.178 68.772 68.868 0.137 0.000 0.879 332 T HN 0.153 nan 8.240 nan 0.000 0.467 333 I N 1.486 122.136 120.570 0.133 0.000 2.252 333 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 333 I C 2.905 179.110 176.117 0.146 0.000 1.102 333 I CA 1.095 62.474 61.300 0.132 0.000 1.385 333 I CB -0.414 37.575 38.000 -0.020 0.000 1.064 333 I HN 0.186 nan 8.210 nan 0.000 0.414 334 A N 0.484 123.359 122.820 0.091 0.000 1.930 334 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 334 A C 2.354 179.993 177.584 0.091 0.000 1.175 334 A CA 1.957 54.041 52.037 0.078 0.000 0.627 334 A CB -0.629 18.398 19.000 0.045 0.000 0.815 334 A HN 0.506 nan 8.150 nan 0.000 0.443 335 S N -2.042 113.711 115.700 0.087 0.000 2.575 335 S HA 0.104 4.573 4.470 -0.000 0.000 0.215 335 S C 1.418 176.034 174.600 0.026 0.000 0.966 335 S CA 0.299 58.526 58.200 0.045 0.000 0.911 335 S CB -0.697 62.511 63.200 0.014 0.000 0.780 335 S HN 0.384 nan 8.310 nan 0.000 0.514 336 F N 2.969 122.889 119.950 -0.051 0.000 2.063 336 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 336 F C 2.644 178.325 175.800 -0.200 0.000 1.105 336 F CA 2.300 60.239 58.000 -0.102 0.000 1.215 336 F CB -0.352 38.620 39.000 -0.048 0.000 0.972 336 F HN 0.254 nan 8.300 nan 0.000 0.483 337 Q N -0.866 118.914 119.800 -0.034 0.000 2.224 337 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 337 Q C 2.182 177.870 176.000 -0.521 0.000 0.970 337 Q CA 1.083 56.711 55.803 -0.291 0.000 0.865 337 Q CB -0.298 28.330 28.738 -0.184 0.000 0.922 337 Q HN 0.494 nan 8.270 nan 0.000 0.445 338 Q N 0.920 120.529 119.800 -0.318 0.000 2.096 338 Q HA -0.122 4.218 4.340 -0.000 0.000 0.197 338 Q C 1.886 177.737 176.000 -0.249 0.000 0.964 338 Q CA 1.310 56.953 55.803 -0.268 0.000 0.838 338 Q CB 0.166 28.851 28.738 -0.088 0.000 0.906 338 Q HN 0.498 nan 8.270 nan 0.000 0.444 339 Q N 0.001 119.646 119.800 -0.259 0.000 2.124 339 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 339 Q C 2.311 178.142 176.000 -0.282 0.000 0.977 339 Q CA 1.029 56.681 55.803 -0.251 0.000 0.850 339 Q CB -0.067 28.499 28.738 -0.287 0.000 0.901 339 Q HN 0.336 nan 8.270 nan 0.000 0.429 340 L N 0.117 121.090 121.223 -0.418 0.000 2.046 340 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 340 L C 2.667 179.479 176.870 -0.097 0.000 1.077 340 L CA 1.020 55.662 54.840 -0.331 0.000 0.747 340 L CB -0.475 41.231 42.059 -0.587 0.000 0.896 340 L HN 0.208 nan 8.230 nan 0.000 0.432 341 S N -0.350 115.213 115.700 -0.228 0.000 2.383 341 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 341 S C 1.557 176.120 174.600 -0.062 0.000 1.030 341 S CA 1.554 59.669 58.200 -0.141 0.000 1.002 341 S CB -0.238 62.803 63.200 -0.265 0.000 0.829 341 S HN 0.405 nan 8.310 nan 0.000 0.467 342 D N 0.747 121.099 120.400 -0.082 0.000 2.312 342 D HA 0.027 4.667 4.640 -0.000 0.000 0.211 342 D C 1.565 177.843 176.300 -0.038 0.000 0.964 342 D CA 0.756 54.724 54.000 -0.054 0.000 0.877 342 D CB -0.155 40.608 40.800 -0.061 0.000 0.924 342 D HN 0.536 nan 8.370 nan 0.000 0.515 343 M N -1.318 118.271 119.600 -0.019 0.000 2.514 343 M HA 0.162 4.642 4.480 -0.000 0.000 0.258 343 M C 1.309 177.585 176.300 -0.040 0.000 1.119 343 M CA 0.746 56.046 55.300 -0.001 0.000 1.111 343 M CB 0.844 33.489 32.600 0.076 0.000 1.390 343 M HN 0.098 nan 8.290 nan 0.000 0.475 344 G N -0.424 108.338 108.800 -0.062 0.000 2.205 344 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.180 344 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.180 344 G C -0.312 174.520 174.900 -0.114 0.000 1.004 344 G CA -0.741 44.329 45.100 -0.049 0.000 0.670 344 G HN 0.438 nan 8.290 nan 0.000 0.496 345 Y N 2.087 122.415 120.300 0.047 0.000 2.573 345 Y HA 0.362 4.912 4.550 -0.000 0.000 0.346 345 Y C 1.637 177.562 175.900 0.042 0.000 1.198 345 Y CA -0.296 57.832 58.100 0.047 0.000 1.627 345 Y CB 0.698 39.134 38.460 -0.040 0.000 1.457 345 Y HN -0.079 nan 8.280 nan 0.000 0.483 346 K N 1.718 122.234 120.400 0.194 0.000 2.418 346 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 346 K C -0.408 176.378 176.600 0.309 0.000 1.035 346 K CA 0.295 56.696 56.287 0.191 0.000 1.003 346 K CB 0.149 32.692 32.500 0.071 0.000 0.793 346 K HN 0.409 nan 8.250 nan 0.000 0.494 347 F N 2.097 122.138 119.950 0.151 0.000 2.500 347 F HA 0.290 4.816 4.527 -0.001 0.000 0.349 347 F C -0.934 174.987 175.800 0.201 0.000 1.127 347 F CA -0.870 57.223 58.000 0.154 0.000 0.998 347 F CB 0.922 39.983 39.000 0.101 0.000 1.237 347 F HN -0.186 nan 8.300 nan 0.000 0.439 348 Q N 6.490 126.151 119.800 -0.231 0.000 2.309 348 Q HA 0.688 5.028 4.340 -0.000 0.000 0.264 348 Q C -1.508 174.269 176.000 -0.371 0.000 1.008 348 Q CA -0.917 54.725 55.803 -0.268 0.000 0.853 348 Q CB 2.929 31.610 28.738 -0.096 0.000 1.314 348 Q HN 0.640 nan 8.270 nan 0.000 0.448 349 F N -1.240 118.339 119.950 -0.619 0.000 2.641 349 F HA 0.607 5.133 4.527 -0.001 0.000 0.308 349 F C -1.334 174.208 175.800 -0.429 0.000 1.105 349 F CA -1.257 56.392 58.000 -0.585 0.000 0.964 349 F CB 1.018 39.473 39.000 -0.909 0.000 1.294 349 F HN 0.296 nan 8.300 nan 0.000 0.442 350 I N 3.042 123.538 120.570 -0.123 0.000 2.306 350 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 350 I C 1.124 177.241 176.117 0.001 0.000 1.036 350 I CA -0.395 60.825 61.300 -0.133 0.000 1.221 350 I CB 1.833 39.786 38.000 -0.079 0.000 1.385 350 I HN 0.988 nan 8.210 nan 0.000 0.472 351 T N 3.982 118.525 114.554 -0.018 0.000 2.684 351 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 351 T C 1.179 175.971 174.700 0.152 0.000 1.036 351 T CA 1.123 63.339 62.100 0.193 0.000 1.148 351 T CB -0.142 68.835 68.868 0.181 0.000 0.863 351 T HN 0.524 nan 8.240 nan 0.000 0.436 352 L N 0.789 122.007 121.223 -0.009 0.000 2.728 352 L HA 0.527 4.867 4.340 -0.000 0.000 0.235 352 L C 2.654 179.560 176.870 0.060 0.000 1.197 352 L CA -0.020 54.793 54.840 -0.045 0.000 0.992 352 L CB -0.600 41.321 42.059 -0.231 0.000 1.263 352 L HN 0.305 nan 8.230 nan 0.000 0.484 353 A N 1.151 124.010 122.820 0.065 0.000 1.865 353 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 353 A C 2.382 180.018 177.584 0.087 0.000 1.191 353 A CA 1.979 54.061 52.037 0.075 0.000 0.623 353 A CB -0.961 18.079 19.000 0.066 0.000 0.826 353 A HN 0.449 nan 8.150 nan 0.000 0.444 354 G N -0.352 108.490 108.800 0.071 0.000 2.446 354 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 354 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 354 G C 1.609 176.514 174.900 0.009 0.000 1.168 354 G CA 1.173 46.305 45.100 0.054 0.000 0.771 354 G HN 0.515 nan 8.290 nan 0.000 0.551 355 I N -0.855 119.658 120.570 -0.096 0.000 2.353 355 I HA -0.086 4.083 4.170 -0.000 0.000 0.248 355 I C 2.592 178.514 176.117 -0.326 0.000 1.119 355 I CA 0.905 61.990 61.300 -0.358 0.000 1.417 355 I CB -0.039 37.614 38.000 -0.579 0.000 1.078 355 I HN 0.181 nan 8.210 nan 0.000 0.421 356 H N -0.662 118.330 119.070 -0.129 0.000 2.326 356 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 356 H C 2.515 177.923 175.328 0.134 0.000 1.081 356 H CA 1.692 57.737 56.048 -0.005 0.000 1.334 356 H CB -0.273 29.469 29.762 -0.034 0.000 1.385 356 H HN 0.345 nan 8.280 nan 0.000 0.504 357 S N 0.468 116.302 115.700 0.224 0.000 2.359 357 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 357 S C 2.270 177.019 174.600 0.248 0.000 1.039 357 S CA 1.798 60.131 58.200 0.221 0.000 1.042 357 S CB -0.322 62.966 63.200 0.145 0.000 0.915 357 S HN 0.371 nan 8.310 nan 0.000 0.439 358 M N -0.697 119.033 119.600 0.217 0.000 2.059 358 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 358 M C 1.857 178.397 176.300 0.400 0.000 1.072 358 M CA 2.054 57.518 55.300 0.274 0.000 1.117 358 M CB -0.436 32.342 32.600 0.296 0.000 1.320 358 M HN 0.520 nan 8.290 nan 0.000 0.408 359 W N 0.124 121.486 121.300 0.103 0.000 2.355 359 W HA -0.193 4.467 4.660 0.000 0.000 0.309 359 W C 2.308 178.923 176.519 0.160 0.000 1.206 359 W CA 1.135 58.542 57.345 0.104 0.000 1.284 359 W CB -1.585 27.915 29.460 0.067 0.000 1.145 359 W HN 0.366 nan 8.180 nan 0.000 0.502 360 F N 2.056 122.194 119.950 0.314 0.000 2.102 360 F HA -0.242 4.284 4.527 -0.000 0.000 0.298 360 F C 2.056 177.997 175.800 0.235 0.000 1.105 360 F CA 2.042 60.187 58.000 0.241 0.000 1.239 360 F CB -0.903 38.207 39.000 0.183 0.000 0.991 360 F HN -0.216 nan 8.300 nan 0.000 0.474 361 N N 0.339 118.977 118.700 -0.104 0.000 2.166 361 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 361 N C 1.868 177.267 175.510 -0.185 0.000 1.019 361 N CA 1.673 54.571 53.050 -0.254 0.000 0.856 361 N CB -0.464 38.024 38.487 0.002 0.000 0.993 361 N HN 0.362 nan 8.380 nan 0.000 0.426 362 M N 0.180 119.753 119.600 -0.046 0.000 2.132 362 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 362 M C 1.795 178.042 176.300 -0.089 0.000 1.065 362 M CA 1.104 56.374 55.300 -0.049 0.000 1.122 362 M CB -0.641 31.954 32.600 -0.010 0.000 1.365 362 M HN 0.082 nan 8.290 nan 0.000 0.411 363 F N 0.508 120.353 119.950 -0.175 0.000 2.075 363 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 363 F C 1.999 177.671 175.800 -0.214 0.000 1.113 363 F CA 2.440 60.345 58.000 -0.158 0.000 1.218 363 F CB -0.749 38.198 39.000 -0.089 0.000 0.984 363 F HN 0.335 nan 8.300 nan 0.000 0.472 364 D N 0.270 120.511 120.400 -0.266 0.000 2.104 364 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 364 D C 2.411 178.540 176.300 -0.284 0.000 0.994 364 D CA 1.676 55.480 54.000 -0.327 0.000 0.830 364 D CB -0.457 39.988 40.800 -0.591 0.000 0.959 364 D HN 0.405 nan 8.370 nan 0.000 0.452 365 L N -0.094 120.985 121.223 -0.240 0.000 1.994 365 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 365 L C 2.327 179.104 176.870 -0.156 0.000 1.071 365 L CA 1.750 56.498 54.840 -0.154 0.000 0.745 365 L CB -0.627 41.361 42.059 -0.117 0.000 0.892 365 L HN 0.159 nan 8.230 nan 0.000 0.431 366 A N -0.162 122.532 122.820 -0.211 0.000 1.972 366 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 366 A C 1.915 179.353 177.584 -0.243 0.000 1.169 366 A CA 2.018 53.948 52.037 -0.178 0.000 0.635 366 A CB -0.835 18.047 19.000 -0.196 0.000 0.810 366 A HN 0.636 nan 8.150 nan 0.000 0.446 367 N N 0.177 118.591 118.700 -0.476 0.000 2.188 367 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 367 N C 1.684 177.027 175.510 -0.279 0.000 1.018 367 N CA 1.857 54.626 53.050 -0.469 0.000 0.858 367 N CB -0.327 37.738 38.487 -0.702 0.000 0.989 367 N HN 0.342 nan 8.380 nan 0.000 0.426 368 A N -0.786 121.853 122.820 -0.301 0.000 1.872 368 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 368 A C 2.169 179.583 177.584 -0.283 0.000 1.187 368 A CA 1.111 52.871 52.037 -0.463 0.000 0.614 368 A CB -1.222 17.339 19.000 -0.731 0.000 0.826 368 A HN 0.523 nan 8.150 nan 0.000 0.442 369 Y N 0.770 120.958 120.300 -0.187 0.000 2.181 369 Y HA -0.094 4.456 4.550 -0.001 0.000 0.288 369 Y C 2.566 178.449 175.900 -0.029 0.000 1.146 369 Y CA 1.154 59.249 58.100 -0.008 0.000 1.164 369 Y CB -0.398 38.065 38.460 0.005 0.000 0.982 369 Y HN 0.299 nan 8.280 nan 0.000 0.515 370 A N -0.258 122.573 122.820 0.019 0.000 2.070 370 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 370 A C 2.028 179.559 177.584 -0.090 0.000 1.159 370 A CA 1.688 53.689 52.037 -0.060 0.000 0.656 370 A CB -0.533 18.438 19.000 -0.048 0.000 0.800 370 A HN 0.679 nan 8.150 nan 0.000 0.453 371 Q N -1.471 118.282 119.800 -0.078 0.000 2.269 371 Q HA 0.334 4.673 4.340 -0.000 0.000 0.201 371 Q C 0.901 176.880 176.000 -0.035 0.000 0.946 371 Q CA 0.499 56.270 55.803 -0.053 0.000 0.877 371 Q CB 0.156 28.866 28.738 -0.048 0.000 0.963 371 Q HN 0.749 nan 8.270 nan 0.000 0.472 372 G N 0.029 108.808 108.800 -0.035 0.000 2.361 372 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.331 372 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.331 372 G C -1.253 173.669 174.900 0.037 0.000 1.324 372 G CA -0.609 44.469 45.100 -0.037 0.000 0.984 372 G HN 0.165 nan 8.290 nan 0.000 0.586 373 E N -1.203 118.986 120.200 -0.017 0.000 2.328 373 E HA -0.271 4.078 4.350 -0.000 0.000 0.233 373 E C 1.720 178.309 176.600 -0.017 0.000 1.219 373 E CA 1.150 57.525 56.400 -0.043 0.000 0.717 373 E CB -1.420 28.230 29.700 -0.084 0.000 1.210 373 E HN 1.543 nan 8.360 nan 0.000 0.381 374 G N 0.893 109.678 108.800 -0.025 0.000 2.529 374 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.219 374 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.219 374 G C 1.311 176.388 174.900 0.295 0.000 1.177 374 G CA 1.210 46.334 45.100 0.039 0.000 0.773 374 G HN 0.173 nan 8.290 nan 0.000 0.573 375 M N 0.507 120.200 119.600 0.157 0.000 2.229 375 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 375 M C 2.246 178.632 176.300 0.144 0.000 1.063 375 M CA 1.015 56.424 55.300 0.182 0.000 1.114 375 M CB -0.868 31.795 32.600 0.105 0.000 1.387 375 M HN 0.374 nan 8.290 nan 0.000 0.420 376 K N -0.093 120.313 120.400 0.010 0.000 2.026 376 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 376 K C 1.786 178.346 176.600 -0.067 0.000 1.048 376 K CA 1.729 57.964 56.287 -0.087 0.000 0.929 376 K CB -0.162 32.183 32.500 -0.259 0.000 0.713 376 K HN 0.383 nan 8.250 nan 0.000 0.439 377 H N -1.634 117.516 119.070 0.133 0.000 2.387 377 H HA -0.155 4.400 4.556 -0.000 0.000 0.299 377 H C 1.867 177.263 175.328 0.113 0.000 1.090 377 H CA 1.883 58.000 56.048 0.114 0.000 1.332 377 H CB -0.159 29.680 29.762 0.129 0.000 1.386 377 H HN 0.298 nan 8.280 nan 0.000 0.516 378 Y N 0.719 121.121 120.300 0.170 0.000 2.181 378 Y HA -0.224 4.325 4.550 -0.000 0.000 0.288 378 Y C 2.312 178.251 175.900 0.065 0.000 1.146 378 Y CA 1.045 59.193 58.100 0.080 0.000 1.164 378 Y CB -0.331 38.158 38.460 0.048 0.000 0.982 378 Y HN -0.034 nan 8.280 nan 0.000 0.515 379 V N 0.464 120.481 119.914 0.172 0.000 2.343 379 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 379 V C 2.092 178.194 176.094 0.015 0.000 1.051 379 V CA 2.372 64.730 62.300 0.095 0.000 1.036 379 V CB -0.499 31.399 31.823 0.125 0.000 0.654 379 V HN 0.423 nan 8.190 nan 0.000 0.451 380 E N -0.409 119.807 120.200 0.026 0.000 2.152 380 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 380 E C 2.191 178.787 176.600 -0.006 0.000 0.983 380 E CA 0.885 57.299 56.400 0.024 0.000 0.818 380 E CB -0.005 29.724 29.700 0.049 0.000 0.758 380 E HN 0.554 nan 8.360 nan 0.000 0.467 381 K N -0.292 120.085 120.400 -0.039 0.000 2.323 381 K HA 0.045 4.364 4.320 -0.000 0.000 0.197 381 K C 1.576 178.081 176.600 -0.158 0.000 1.043 381 K CA 0.358 56.603 56.287 -0.071 0.000 0.997 381 K CB 0.842 33.310 32.500 -0.054 0.000 0.807 381 K HN -0.055 nan 8.250 nan 0.000 0.497 382 V N -0.041 119.691 119.914 -0.302 0.000 3.097 382 V HA -0.058 4.062 4.120 -0.000 0.000 0.223 382 V C 2.049 177.957 176.094 -0.310 0.000 1.199 382 V CA 0.330 62.401 62.300 -0.382 0.000 1.260 382 V CB -0.210 31.162 31.823 -0.752 0.000 1.155 382 V HN 0.111 nan 8.190 nan 0.000 0.509 383 Q N 0.134 119.721 119.800 -0.354 0.000 2.077 383 Q HA -0.332 4.008 4.340 -0.000 0.000 0.206 383 Q C 2.276 178.252 176.000 -0.039 0.000 0.989 383 Q CA 2.669 58.367 55.803 -0.174 0.000 0.853 383 Q CB -0.086 28.680 28.738 0.045 0.000 0.907 383 Q HN 0.654 nan 8.270 nan 0.000 0.418 384 Q N -0.433 119.406 119.800 0.065 0.000 2.020 384 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 384 Q C -0.893 175.162 176.000 0.091 0.000 0.982 384 Q CA 1.986 57.881 55.803 0.153 0.000 0.838 384 Q CB -0.444 28.350 28.738 0.094 0.000 0.899 384 Q HN 0.361 nan 8.270 nan 0.000 0.423 385 P HA -0.147 nan 4.420 nan 0.000 0.216 385 P C 0.361 177.615 177.300 -0.075 0.000 1.150 385 P CA 1.365 64.444 63.100 -0.034 0.000 0.837 385 P CB -0.040 31.621 31.700 -0.066 0.000 0.786 386 E N -1.223 118.896 120.200 -0.136 0.000 2.077 386 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 386 E C 1.846 178.421 176.600 -0.041 0.000 0.989 386 E CA 1.011 57.315 56.400 -0.159 0.000 0.800 386 E CB -0.578 29.027 29.700 -0.157 0.000 0.746 386 E HN 0.286 nan 8.360 nan 0.000 0.452 387 F N 0.727 120.725 119.950 0.079 0.000 2.171 387 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 387 F C 2.438 178.276 175.800 0.063 0.000 1.090 387 F CA 0.718 58.764 58.000 0.077 0.000 1.293 387 F CB -0.114 38.915 39.000 0.049 0.000 1.013 387 F HN 0.045 nan 8.300 nan 0.000 0.486 388 A N -0.251 122.686 122.820 0.194 0.000 2.014 388 A HA 0.090 4.409 4.320 -0.000 0.000 0.218 388 A C 2.169 179.806 177.584 0.089 0.000 1.163 388 A CA 1.226 53.335 52.037 0.120 0.000 0.652 388 A CB -0.880 18.166 19.000 0.076 0.000 0.808 388 A HN 0.274 nan 8.150 nan 0.000 0.449 389 A N -0.565 122.294 122.820 0.065 0.000 2.208 389 A HA 0.455 4.775 4.320 -0.000 0.000 0.209 389 A C 2.167 179.847 177.584 0.159 0.000 1.161 389 A CA 1.114 53.183 52.037 0.054 0.000 0.782 389 A CB -0.586 18.356 19.000 -0.095 0.000 0.816 389 A HN 0.831 nan 8.150 nan 0.000 0.477 390 A N 0.878 123.819 122.820 0.202 0.000 1.972 390 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 390 A C 2.005 179.676 177.584 0.145 0.000 1.169 390 A CA 1.700 53.863 52.037 0.209 0.000 0.635 390 A CB -0.381 18.747 19.000 0.212 0.000 0.810 390 A HN 0.545 nan 8.150 nan 0.000 0.446 391 K N -0.313 120.156 120.400 0.117 0.000 2.209 391 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 391 K C 0.495 177.142 176.600 0.078 0.000 1.048 391 K CA 1.262 57.600 56.287 0.085 0.000 0.940 391 K CB -0.135 32.406 32.500 0.068 0.000 0.729 391 K HN 0.392 nan 8.250 nan 0.000 0.451 392 D N -0.771 119.682 120.400 0.088 0.000 2.339 392 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 392 D C 1.018 177.373 176.300 0.092 0.000 1.050 392 D CA 0.653 54.699 54.000 0.078 0.000 0.856 392 D CB 1.012 41.852 40.800 0.066 0.000 0.922 392 D HN 0.419 nan 8.370 nan 0.000 0.518 393 G N 0.628 109.497 108.800 0.116 0.000 2.192 393 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.193 393 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.193 393 G C -0.083 174.917 174.900 0.167 0.000 0.999 393 G CA -0.493 44.675 45.100 0.113 0.000 0.659 393 G HN 0.322 nan 8.290 nan 0.000 0.503 394 Y N 2.847 123.186 120.300 0.065 0.000 2.436 394 Y HA 0.452 5.001 4.550 -0.001 0.000 0.336 394 Y C 1.625 177.583 175.900 0.096 0.000 1.049 394 Y CA 0.947 59.096 58.100 0.082 0.000 1.294 394 Y CB 1.226 39.729 38.460 0.072 0.000 1.179 394 Y HN 0.230 nan 8.280 nan 0.000 0.520 395 T N 2.365 116.774 114.554 -0.242 0.000 3.044 395 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 395 T C 1.124 175.668 174.700 -0.259 0.000 1.019 395 T CA -0.087 61.911 62.100 -0.170 0.000 0.921 395 T CB -0.448 68.399 68.868 -0.035 0.000 1.053 395 T HN 0.540 nan 8.240 nan 0.000 0.533 396 F N 3.435 122.875 119.950 -0.851 0.000 2.722 396 F HA 0.091 4.617 4.527 -0.001 0.000 0.298 396 F C 2.007 177.624 175.800 -0.304 0.000 1.175 396 F CA -0.418 57.251 58.000 -0.551 0.000 1.462 396 F CB -0.372 38.310 39.000 -0.531 0.000 1.111 396 F HN 0.150 nan 8.300 nan 0.000 0.592 397 V N -2.527 117.191 119.914 -0.328 0.000 2.469 397 V HA -0.176 3.943 4.120 -0.000 0.000 0.251 397 V C 1.110 177.045 176.094 -0.264 0.000 1.064 397 V CA 1.544 63.705 62.300 -0.233 0.000 1.066 397 V CB -1.485 30.271 31.823 -0.112 0.000 0.667 397 V HN 0.243 nan 8.190 nan 0.000 0.461 398 S N 0.741 116.304 115.700 -0.228 0.000 2.921 398 S HA 0.326 4.796 4.470 -0.000 0.000 0.244 398 S C 0.869 175.305 174.600 -0.273 0.000 1.291 398 S CA 0.105 58.162 58.200 -0.238 0.000 1.010 398 S CB 0.083 63.218 63.200 -0.108 0.000 1.255 398 S HN 0.907 nan 8.310 nan 0.000 0.492 399 H N 1.309 120.145 119.070 -0.390 0.000 2.421 399 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 399 H C 1.706 176.975 175.328 -0.097 0.000 1.087 399 H CA 1.234 56.989 56.048 -0.489 0.000 1.330 399 H CB -0.167 29.128 29.762 -0.779 0.000 1.388 399 H HN 0.367 nan 8.280 nan 0.000 0.526 400 Q N 0.787 120.613 119.800 0.044 0.000 2.119 400 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 400 Q C 2.179 178.240 176.000 0.101 0.000 0.972 400 Q CA 1.403 57.279 55.803 0.121 0.000 0.847 400 Q CB -0.112 28.668 28.738 0.071 0.000 0.903 400 Q HN 0.771 nan 8.270 nan 0.000 0.433 401 Q N 0.440 120.274 119.800 0.057 0.000 2.123 401 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 401 Q C 1.882 177.939 176.000 0.094 0.000 0.966 401 Q CA 1.023 56.869 55.803 0.071 0.000 0.845 401 Q CB -0.081 28.680 28.738 0.039 0.000 0.907 401 Q HN 0.326 nan 8.270 nan 0.000 0.439 402 E N 0.917 121.191 120.200 0.122 0.000 2.085 402 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 402 E C 1.753 178.422 176.600 0.116 0.000 0.994 402 E CA 1.543 58.032 56.400 0.148 0.000 0.801 402 E CB 0.141 30.051 29.700 0.349 0.000 0.743 402 E HN 0.320 nan 8.360 nan 0.000 0.453 403 V N -3.279 116.732 119.914 0.162 0.000 3.633 403 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 403 V C 1.219 177.400 176.094 0.144 0.000 1.305 403 V CA 0.566 62.941 62.300 0.124 0.000 1.153 403 V CB -0.208 31.701 31.823 0.143 0.000 0.950 403 V HN 0.333 nan 8.190 nan 0.000 0.432 404 G N -0.127 108.766 108.800 0.155 0.000 2.144 404 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 404 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 404 G C 0.540 175.655 174.900 0.359 0.000 0.988 404 G CA 0.493 45.737 45.100 0.240 0.000 0.659 404 G HN 0.486 nan 8.290 nan 0.000 0.522 405 T N 0.485 115.188 114.554 0.250 0.000 2.684 405 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 405 T C 2.585 177.410 174.700 0.209 0.000 1.036 405 T CA 2.346 64.579 62.100 0.222 0.000 1.148 405 T CB -0.566 68.385 68.868 0.138 0.000 0.863 405 T HN 1.020 nan 8.240 nan 0.000 0.436 406 G N -0.061 108.841 108.800 0.169 0.000 2.418 406 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 406 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 406 G C 1.374 176.353 174.900 0.131 0.000 1.158 406 G CA 0.865 46.042 45.100 0.127 0.000 0.771 406 G HN 0.577 nan 8.290 nan 0.000 0.545 407 Y N 0.519 120.843 120.300 0.040 0.000 2.114 407 Y HA -0.048 4.502 4.550 -0.001 0.000 0.284 407 Y C 2.349 178.198 175.900 -0.085 0.000 1.143 407 Y CA 1.673 59.743 58.100 -0.050 0.000 1.135 407 Y CB -0.328 38.051 38.460 -0.134 0.000 0.980 407 Y HN 0.163 nan 8.280 nan 0.000 0.499 408 F N 0.430 120.450 119.950 0.116 0.000 2.325 408 F HA -0.150 4.377 4.527 0.000 0.000 0.299 408 F C 2.046 177.824 175.800 -0.038 0.000 1.090 408 F CA 1.290 59.303 58.000 0.021 0.000 1.392 408 F CB -0.211 38.862 39.000 0.123 0.000 1.053 408 F HN 0.098 nan 8.300 nan 0.000 0.521 409 D N 0.100 120.590 120.400 0.148 0.000 2.117 409 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 409 D C 2.108 178.413 176.300 0.008 0.000 0.982 409 D CA 1.028 55.075 54.000 0.078 0.000 0.828 409 D CB -0.242 40.599 40.800 0.069 0.000 0.967 409 D HN 0.165 nan 8.370 nan 0.000 0.464 410 K N 0.539 120.909 120.400 -0.050 0.000 2.097 410 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 410 K C 1.907 178.427 176.600 -0.133 0.000 1.049 410 K CA 0.694 56.922 56.287 -0.098 0.000 0.933 410 K CB 0.011 32.431 32.500 -0.133 0.000 0.717 410 K HN -0.099 nan 8.250 nan 0.000 0.442 411 V N 0.788 120.578 119.914 -0.208 0.000 2.343 411 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 411 V C 2.080 178.150 176.094 -0.040 0.000 1.051 411 V CA 2.296 64.496 62.300 -0.167 0.000 1.036 411 V CB -0.582 31.124 31.823 -0.194 0.000 0.654 411 V HN 0.482 nan 8.190 nan 0.000 0.451 412 T N -0.605 113.955 114.554 0.010 0.000 2.720 412 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 412 T C 1.951 176.655 174.700 0.007 0.000 1.037 412 T CA 2.138 64.255 62.100 0.028 0.000 1.144 412 T CB -0.392 68.503 68.868 0.045 0.000 0.864 412 T HN 0.526 nan 8.240 nan 0.000 0.444 413 T N 1.938 116.489 114.554 -0.005 0.000 2.746 413 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 413 T C 1.964 176.657 174.700 -0.012 0.000 1.039 413 T CA 0.864 62.960 62.100 -0.008 0.000 1.142 413 T CB -0.395 68.466 68.868 -0.012 0.000 0.866 413 T HN 0.334 nan 8.240 nan 0.000 0.444 414 I N 0.516 121.072 120.570 -0.023 0.000 2.226 414 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 414 I C 2.158 178.270 176.117 -0.008 0.000 1.100 414 I CA 1.280 62.568 61.300 -0.020 0.000 1.374 414 I CB -0.341 37.639 38.000 -0.033 0.000 1.057 414 I HN 0.230 nan 8.210 nan 0.000 0.413 415 I N -0.069 120.498 120.570 -0.004 0.000 2.315 415 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 415 I C 0.927 177.048 176.117 0.006 0.000 1.117 415 I CA 1.118 62.421 61.300 0.005 0.000 1.404 415 I CB -0.148 37.860 38.000 0.012 0.000 1.071 415 I HN 0.255 nan 8.210 nan 0.000 0.419 416 Q N 1.265 121.068 119.800 0.005 0.000 2.771 416 Q HA 0.481 4.821 4.340 -0.000 0.000 0.239 416 Q C -0.068 175.933 176.000 0.003 0.000 1.231 416 Q CA -0.213 55.593 55.803 0.005 0.000 1.056 416 Q CB 0.917 29.660 28.738 0.007 0.000 1.284 416 Q HN 0.451 nan 8.270 nan 0.000 0.558 417 G N 0.000 108.801 108.800 0.002 0.000 5.446 417 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 417 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 417 G CA 0.000 45.101 45.100 0.001 0.000 0.502 417 G HN 0.000 nan 8.290 nan 0.000 0.925