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 1jdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIVTVKTKA YPDQKPGTSG LRKRVKVFQS STNYAENFIQ SIISTVEPAQ DATA SEQUENCE RQEATLVVGG DGRFYMKEAI QLIVRIAAAN GIGRLVIGQN GILSTPAVSC DATA SEQUENCE IIRKIKAIGG IILTAXHNPG GPNGDFGIKF NISNGGPAPE AITDKIFQIS DATA SEQUENCE KTIEEYAICP DLKVDLGVLG KQQFDLENKF KPFTVEIVDS VEAYATMLRN DATA SEQUENCE IFDFNALKEL LSGPNRLKIR IDAMHGVVGP YVKKILCEEL GAPANSAVNC DATA SEQUENCE VPLEDFGGHH PDPNLTYAAD LVETMKSGEH DFGAAFDGDG DRNMILGKHG DATA SEQUENCE FFVNPSDSVA VIAANIFSIP YFQQTGVRGF ARSMPTSGAL DRVANATKIA DATA SEQUENCE LYETPTGWKF FGNLMDASKL SLCGEESFGT GSDHIREKDG LWAVLAWLSI DATA SEQUENCE LATRKQSVED ILKDHWHKFG RNFFTRYDYE EVEAEGATKM MKDLEALMFD DATA SEQUENCE RSFVGKQFSA NDKVYTVEKA DNFEYHDPVD GSVSKNQGLR LIFADGSRII DATA SEQUENCE FRLSGTGSAG ATIRLYIDSY EKDNAKINQD PQVMLAPLIS IALKVSQLQE DATA SEQUENCE RTGRTAPTVI T 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.326 62.300 0.044 0.000 1.235 1 V CB 0.000 31.851 31.823 0.047 0.000 1.184 2 K N 3.808 124.209 120.400 0.001 0.000 2.174 2 K HA 0.703 5.023 4.320 0.000 0.000 0.275 2 K C -0.910 175.676 176.600 -0.024 0.000 1.015 2 K CA -0.543 55.740 56.287 -0.007 0.000 0.933 2 K CB 1.033 33.530 32.500 -0.004 0.000 1.025 2 K HN 0.647 nan 8.250 nan 0.000 0.463 3 I N 4.633 125.190 120.570 -0.023 0.000 2.328 3 I HA 0.187 4.357 4.170 0.000 0.000 0.287 3 I C -0.575 175.524 176.117 -0.031 0.000 1.012 3 I CA -0.939 60.341 61.300 -0.033 0.000 1.195 3 I CB 1.559 39.540 38.000 -0.032 0.000 1.350 3 I HN 0.281 nan 8.210 nan 0.000 0.464 4 V N 4.848 124.740 119.914 -0.036 0.000 2.630 4 V HA 0.403 4.523 4.120 0.000 0.000 0.305 4 V C 0.175 176.228 176.094 -0.069 0.000 1.046 4 V CA -0.368 61.904 62.300 -0.046 0.000 0.934 4 V CB 2.205 34.004 31.823 -0.041 0.000 1.003 4 V HN 0.678 nan 8.190 nan 0.000 0.451 5 T N 3.523 118.022 114.554 -0.092 0.000 2.786 5 T HA 0.552 4.902 4.350 0.000 0.000 0.283 5 T C -0.951 173.622 174.700 -0.211 0.000 0.992 5 T CA -0.274 61.747 62.100 -0.132 0.000 0.954 5 T CB 0.945 69.759 68.868 -0.091 0.000 0.934 5 T HN 0.353 nan 8.240 nan 0.000 0.440 6 V N 7.261 126.933 119.914 -0.404 0.000 2.347 6 V HA 0.413 4.533 4.120 0.000 0.000 0.280 6 V C 0.046 175.864 176.094 -0.460 0.000 1.021 6 V CA -1.024 60.968 62.300 -0.512 0.000 0.847 6 V CB 1.386 32.696 31.823 -0.854 0.000 0.990 6 V HN 0.680 nan 8.190 nan 0.000 0.444 7 K N 3.239 123.500 120.400 -0.231 0.000 2.363 7 K HA 0.265 4.585 4.320 0.000 0.000 0.289 7 K C 0.286 176.834 176.600 -0.087 0.000 1.063 7 K CA 0.261 56.470 56.287 -0.129 0.000 0.967 7 K CB 1.015 33.469 32.500 -0.077 0.000 0.987 7 K HN 0.757 nan 8.250 nan 0.000 0.473 8 T N 1.943 116.482 114.554 -0.026 0.000 2.855 8 T HA 0.427 4.777 4.350 0.000 0.000 0.275 8 T C -0.838 173.893 174.700 0.052 0.000 1.022 8 T CA -0.587 61.559 62.100 0.078 0.000 0.977 8 T CB 0.891 69.917 68.868 0.262 0.000 1.559 8 T HN 0.439 nan 8.240 nan 0.000 0.600 9 K N 0.597 121.029 120.400 0.052 0.000 2.565 9 K HA 0.635 4.955 4.320 0.000 0.000 0.249 9 K C -0.855 175.713 176.600 -0.053 0.000 0.958 9 K CA -0.698 55.574 56.287 -0.025 0.000 0.806 9 K CB 1.702 34.156 32.500 -0.076 0.000 1.194 9 K HN 0.766 nan 8.250 nan 0.000 0.434 10 A N 2.713 125.512 122.820 -0.035 0.000 2.448 10 A HA 0.181 4.502 4.320 0.000 0.000 0.239 10 A C -0.950 176.573 177.584 -0.102 0.000 1.080 10 A CA 0.465 52.499 52.037 -0.006 0.000 0.779 10 A CB 0.018 19.022 19.000 0.006 0.000 1.026 10 A HN 0.621 nan 8.150 nan 0.000 0.499 11 Y N 1.464 121.789 120.300 0.040 0.000 2.342 11 Y HA 0.369 4.919 4.550 0.000 0.000 0.334 11 Y C -1.044 174.895 175.900 0.065 0.000 1.067 11 Y CA -1.446 56.700 58.100 0.077 0.000 1.128 11 Y CB 1.653 40.184 38.460 0.119 0.000 1.200 11 Y HN 0.575 nan 8.280 nan 0.000 0.464 12 P HA -0.116 nan 4.420 nan 0.000 0.219 12 P C 0.374 177.825 177.300 0.252 0.000 1.154 12 P CA 1.359 64.564 63.100 0.176 0.000 0.826 12 P CB 0.351 32.125 31.700 0.123 0.000 0.795 13 D N -0.109 120.457 120.400 0.276 0.000 2.352 13 D HA -0.048 4.592 4.640 0.000 0.000 0.236 13 D C 0.452 176.876 176.300 0.207 0.000 1.148 13 D CA -0.022 54.123 54.000 0.240 0.000 0.844 13 D CB -0.550 40.357 40.800 0.179 0.000 0.933 13 D HN 0.224 nan 8.370 nan 0.000 0.507 14 Q N 0.821 120.750 119.800 0.215 0.000 2.938 14 Q HA 0.096 4.436 4.340 0.000 0.000 0.343 14 Q C -0.322 175.782 176.000 0.174 0.000 1.185 14 Q CA -0.152 55.675 55.803 0.040 0.000 0.939 14 Q CB 0.186 28.872 28.738 -0.087 0.000 1.480 14 Q HN 0.106 nan 8.270 nan 0.000 0.442 15 K N 1.997 122.410 120.400 0.022 0.000 2.284 15 K HA 0.223 4.543 4.320 0.000 0.000 0.287 15 K C -2.510 174.005 176.600 -0.142 0.000 1.081 15 K CA -1.949 54.161 56.287 -0.295 0.000 0.910 15 K CB 0.712 32.769 32.500 -0.738 0.000 1.088 15 K HN -0.021 nan 8.250 nan 0.000 0.478 16 P HA 0.130 nan 4.420 nan 0.000 0.276 16 P C -0.270 177.046 177.300 0.027 0.000 1.253 16 P CA -0.363 62.783 63.100 0.077 0.000 0.766 16 P CB 1.562 33.440 31.700 0.296 0.000 0.845 17 G N 1.426 110.239 108.800 0.022 0.000 2.510 17 G HA2 0.255 4.216 3.960 0.000 0.000 0.280 17 G HA3 0.255 4.216 3.960 0.000 0.000 0.280 17 G C 1.095 176.024 174.900 0.048 0.000 1.386 17 G CA -0.120 44.991 45.100 0.017 0.000 1.047 17 G HN 0.451 nan 8.290 nan 0.000 0.527 18 T N -2.394 112.187 114.554 0.045 0.000 2.946 18 T HA -0.078 4.272 4.350 0.000 0.000 0.271 18 T C 1.505 176.242 174.700 0.061 0.000 1.104 18 T CA 1.613 63.742 62.100 0.050 0.000 1.114 18 T CB -0.094 68.803 68.868 0.048 0.000 0.867 18 T HN 0.202 nan 8.240 nan 0.000 0.513 19 S N 0.839 116.576 115.700 0.063 0.000 2.588 19 S HA 0.597 5.067 4.470 0.000 0.000 0.245 19 S C 0.944 175.582 174.600 0.062 0.000 1.021 19 S CA -0.392 57.842 58.200 0.057 0.000 1.006 19 S CB 0.005 63.239 63.200 0.055 0.000 0.830 19 S HN 1.097 nan 8.310 nan 0.000 0.468 20 G N 1.690 110.549 108.800 0.097 0.000 2.860 20 G HA2 -0.199 3.761 3.960 0.000 0.000 0.553 20 G HA3 -0.199 3.761 3.960 0.000 0.000 0.553 20 G C -0.554 174.413 174.900 0.112 0.000 1.439 20 G CA -0.816 44.376 45.100 0.154 0.000 0.879 20 G HN 0.553 nan 8.290 nan 0.000 0.545 21 L N 0.794 122.083 121.223 0.111 0.000 2.623 21 L HA 0.502 4.842 4.340 0.000 0.000 0.281 21 L C 1.074 177.967 176.870 0.038 0.000 1.150 21 L CA 0.407 55.200 54.840 -0.079 0.000 0.965 21 L CB -0.162 41.518 42.059 -0.631 0.000 1.303 21 L HN 0.564 nan 8.230 nan 0.000 0.467 22 R N 4.609 125.136 120.500 0.044 0.000 2.229 22 R HA 0.493 4.833 4.340 0.000 0.000 0.328 22 R C -0.933 175.436 176.300 0.115 0.000 1.009 22 R CA -0.626 55.528 56.100 0.090 0.000 0.864 22 R CB 0.586 30.903 30.300 0.028 0.000 1.085 22 R HN 0.418 nan 8.270 nan 0.000 0.453 23 K N 3.680 124.237 120.400 0.261 0.000 2.535 23 K HA 0.188 4.508 4.320 0.000 0.000 0.251 23 K C -0.951 175.804 176.600 0.259 0.000 0.942 23 K CA -0.924 55.453 56.287 0.150 0.000 0.798 23 K CB 2.001 34.425 32.500 -0.127 0.000 1.267 23 K HN 0.706 nan 8.250 nan 0.000 0.434 24 R N 0.925 121.491 120.500 0.110 0.000 2.500 24 R HA -0.016 4.324 4.340 0.000 0.000 0.281 24 R C 0.859 177.262 176.300 0.172 0.000 0.953 24 R CA -0.329 55.843 56.100 0.120 0.000 1.108 24 R CB -0.301 30.013 30.300 0.023 0.000 0.901 24 R HN 0.245 nan 8.270 nan 0.000 0.410 25 V N 2.542 122.590 119.914 0.222 0.000 2.311 25 V HA -0.378 3.742 4.120 0.000 0.000 0.256 25 V C 2.610 178.694 176.094 -0.017 0.000 1.077 25 V CA 2.619 65.005 62.300 0.142 0.000 1.067 25 V CB -0.743 31.185 31.823 0.175 0.000 0.659 25 V HN 0.904 nan 8.190 nan 0.000 0.451 26 K N -0.065 120.316 120.400 -0.032 0.000 2.044 26 K HA -0.182 4.138 4.320 0.000 0.000 0.210 26 K C 1.826 178.327 176.600 -0.165 0.000 1.049 26 K CA 2.091 58.326 56.287 -0.088 0.000 0.927 26 K CB -0.624 31.831 32.500 -0.076 0.000 0.713 26 K HN 0.334 nan 8.250 nan 0.000 0.443 27 V N 0.450 120.216 119.914 -0.246 0.000 2.255 27 V HA -0.242 3.878 4.120 0.000 0.000 0.247 27 V C 2.108 177.881 176.094 -0.535 0.000 1.051 27 V CA 2.140 64.139 62.300 -0.503 0.000 1.018 27 V CB -0.652 30.706 31.823 -0.775 0.000 0.641 27 V HN 0.246 nan 8.190 nan 0.000 0.445 28 F N 0.876 120.626 119.950 -0.333 0.000 2.126 28 F HA -0.244 4.283 4.527 0.000 0.000 0.299 28 F C 2.741 178.329 175.800 -0.353 0.000 1.096 28 F CA 2.044 59.868 58.000 -0.292 0.000 1.255 28 F CB -0.400 38.330 39.000 -0.450 0.000 0.997 28 F HN 0.283 nan 8.300 nan 0.000 0.479 29 Q N -1.291 118.350 119.800 -0.265 0.000 2.398 29 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 29 Q C 1.535 177.498 176.000 -0.061 0.000 0.932 29 Q CA 1.351 57.049 55.803 -0.175 0.000 0.916 29 Q CB -0.071 28.555 28.738 -0.188 0.000 1.024 29 Q HN 0.226 nan 8.270 nan 0.000 0.504 30 S N 0.496 116.145 115.700 -0.086 0.000 2.499 30 S HA 0.124 4.594 4.470 0.000 0.000 0.225 30 S C 0.557 175.138 174.600 -0.031 0.000 1.050 30 S CA -0.253 57.917 58.200 -0.049 0.000 0.928 30 S CB 0.582 63.744 63.200 -0.063 0.000 0.803 30 S HN 0.191 nan 8.310 nan 0.000 0.506 31 S N 3.360 119.010 115.700 -0.085 0.000 2.701 31 S HA 0.172 4.643 4.470 0.000 0.000 0.317 31 S C -0.034 174.652 174.600 0.142 0.000 1.149 31 S CA -0.134 58.066 58.200 -0.001 0.000 1.052 31 S CB 0.061 63.122 63.200 -0.232 0.000 1.257 31 S HN 0.300 nan 8.310 nan 0.000 0.532 32 T N 5.499 120.167 114.554 0.189 0.000 2.656 32 T HA -0.062 4.288 4.350 0.000 0.000 0.263 32 T C 0.665 175.553 174.700 0.314 0.000 1.017 32 T CA 0.548 62.775 62.100 0.212 0.000 1.216 32 T CB -0.469 68.499 68.868 0.166 0.000 0.989 32 T HN 0.737 nan 8.240 nan 0.000 0.507 33 N N 1.019 119.869 118.700 0.250 0.000 2.882 33 N HA -0.190 4.550 4.740 0.000 0.000 0.249 33 N C 0.218 175.841 175.510 0.187 0.000 1.079 33 N CA 0.772 53.959 53.050 0.228 0.000 0.800 33 N CB -1.881 36.807 38.487 0.336 0.000 1.124 33 N HN 0.710 nan 8.380 nan 0.000 0.557 34 Y N 0.749 121.010 120.300 -0.064 0.000 2.089 34 Y HA -0.005 4.545 4.550 0.000 0.000 0.282 34 Y C 2.230 178.106 175.900 -0.041 0.000 1.139 34 Y CA 2.595 60.488 58.100 -0.345 0.000 1.123 34 Y CB -0.639 37.478 38.460 -0.572 0.000 0.980 34 Y HN 0.269 nan 8.280 nan 0.000 0.493 35 A N 0.079 123.057 122.820 0.263 0.000 1.865 35 A HA -0.240 4.080 4.320 0.000 0.000 0.217 35 A C 2.002 179.648 177.584 0.104 0.000 1.191 35 A CA 2.090 54.328 52.037 0.336 0.000 0.623 35 A CB -0.878 18.354 19.000 0.386 0.000 0.826 35 A HN 0.529 nan 8.150 nan 0.000 0.444 36 E N 0.476 120.637 120.200 -0.066 0.000 2.070 36 E HA -0.186 4.164 4.350 0.000 0.000 0.197 36 E C 1.971 178.350 176.600 -0.368 0.000 1.004 36 E CA 1.623 57.797 56.400 -0.377 0.000 0.805 36 E CB -0.327 28.845 29.700 -0.880 0.000 0.744 36 E HN 0.677 nan 8.360 nan 0.000 0.451 37 N N -0.681 117.903 118.700 -0.192 0.000 2.084 37 N HA -0.159 4.581 4.740 0.000 0.000 0.190 37 N C 1.740 177.249 175.510 -0.001 0.000 1.030 37 N CA 0.992 54.012 53.050 -0.049 0.000 0.849 37 N CB -0.243 38.288 38.487 0.073 0.000 1.012 37 N HN 0.105 nan 8.380 nan 0.000 0.423 38 F N 2.083 121.938 119.950 -0.158 0.000 2.146 38 F HA -0.011 4.516 4.527 0.000 0.000 0.298 38 F C 2.161 177.906 175.800 -0.091 0.000 1.096 38 F CA 0.804 58.734 58.000 -0.116 0.000 1.275 38 F CB -0.344 38.594 39.000 -0.104 0.000 1.008 38 F HN -0.080 nan 8.300 nan 0.000 0.480 39 I N -0.079 120.414 120.570 -0.128 0.000 2.179 39 I HA -0.312 3.858 4.170 0.000 0.000 0.242 39 I C 2.426 178.406 176.117 -0.228 0.000 1.088 39 I CA 1.656 62.837 61.300 -0.198 0.000 1.357 39 I CB -0.539 37.400 38.000 -0.101 0.000 1.051 39 I HN 0.143 nan 8.210 nan 0.000 0.409 40 Q N 0.702 120.395 119.800 -0.178 0.000 2.226 40 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 40 Q C 2.089 178.005 176.000 -0.140 0.000 0.975 40 Q CA 1.972 57.703 55.803 -0.121 0.000 0.866 40 Q CB -0.143 28.573 28.738 -0.036 0.000 0.915 40 Q HN 0.396 nan 8.270 nan 0.000 0.440 41 S N -0.287 115.302 115.700 -0.186 0.000 2.371 41 S HA 0.008 4.478 4.470 0.000 0.000 0.224 41 S C 1.792 176.205 174.600 -0.311 0.000 1.029 41 S CA 1.022 59.105 58.200 -0.196 0.000 0.978 41 S CB -0.213 62.887 63.200 -0.166 0.000 0.833 41 S HN 0.421 nan 8.310 nan 0.000 0.466 42 I N 0.962 121.237 120.570 -0.491 0.000 2.179 42 I HA -0.182 3.988 4.170 0.000 0.000 0.242 42 I C 2.053 177.874 176.117 -0.494 0.000 1.088 42 I CA 1.115 62.030 61.300 -0.642 0.000 1.357 42 I CB -0.388 37.147 38.000 -0.775 0.000 1.051 42 I HN 0.208 nan 8.210 nan 0.000 0.409 43 I N 0.554 120.928 120.570 -0.327 0.000 2.286 43 I HA -0.270 3.900 4.170 0.000 0.000 0.248 43 I C 2.611 178.637 176.117 -0.151 0.000 1.115 43 I CA 1.471 62.650 61.300 -0.202 0.000 1.392 43 I CB -0.377 37.542 38.000 -0.134 0.000 1.065 43 I HN 0.058 nan 8.210 nan 0.000 0.418 44 S N -0.449 115.163 115.700 -0.146 0.000 2.442 44 S HA -0.165 4.305 4.470 0.000 0.000 0.236 44 S C 2.003 176.549 174.600 -0.090 0.000 1.007 44 S CA 1.584 59.727 58.200 -0.096 0.000 0.965 44 S CB -0.629 62.524 63.200 -0.079 0.000 0.773 44 S HN 0.707 nan 8.310 nan 0.000 0.504 45 T N -0.408 114.070 114.554 -0.127 0.000 3.051 45 T HA 0.065 4.415 4.350 0.000 0.000 0.269 45 T C 0.564 175.247 174.700 -0.029 0.000 1.127 45 T CA 0.187 62.244 62.100 -0.073 0.000 1.107 45 T CB -0.414 68.405 68.868 -0.082 0.000 0.898 45 T HN 0.059 nan 8.240 nan 0.000 0.517 46 V N 2.643 122.533 119.914 -0.040 0.000 2.408 46 V HA 0.225 4.345 4.120 0.000 0.000 0.267 46 V C 0.550 176.643 176.094 -0.000 0.000 1.047 46 V CA -1.109 61.193 62.300 0.002 0.000 0.937 46 V CB 1.021 32.848 31.823 0.008 0.000 0.999 46 V HN 0.455 nan 8.190 nan 0.000 0.472 47 E N 7.244 127.452 120.200 0.013 0.000 2.415 47 E HA 0.024 4.374 4.350 0.000 0.000 0.260 47 E C -1.557 175.051 176.600 0.012 0.000 1.016 47 E CA -1.353 55.054 56.400 0.011 0.000 0.924 47 E CB 1.284 30.994 29.700 0.017 0.000 0.961 47 E HN 0.398 nan 8.360 nan 0.000 0.459 48 P HA -0.290 nan 4.420 nan 0.000 0.222 48 P C 0.846 178.156 177.300 0.016 0.000 1.159 48 P CA 2.549 65.654 63.100 0.009 0.000 0.920 48 P CB 0.100 31.803 31.700 0.005 0.000 0.793 49 A N -1.055 121.774 122.820 0.016 0.000 2.019 49 A HA -0.241 4.080 4.320 0.000 0.000 0.219 49 A C 2.040 179.639 177.584 0.025 0.000 1.164 49 A CA 1.555 53.604 52.037 0.019 0.000 0.644 49 A CB -1.047 17.962 19.000 0.016 0.000 0.805 49 A HN 0.320 nan 8.150 nan 0.000 0.449 50 Q N -1.050 118.766 119.800 0.027 0.000 2.424 50 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 50 Q C 1.989 178.013 176.000 0.039 0.000 0.933 50 Q CA 0.166 55.988 55.803 0.033 0.000 0.929 50 Q CB 0.075 28.832 28.738 0.033 0.000 1.037 50 Q HN 0.626 nan 8.270 nan 0.000 0.511 51 R N 0.510 121.032 120.500 0.037 0.000 2.073 51 R HA -0.185 4.155 4.340 0.000 0.000 0.234 51 R C 2.168 178.504 176.300 0.060 0.000 1.134 51 R CA 1.389 57.515 56.100 0.044 0.000 0.952 51 R CB -0.111 30.208 30.300 0.032 0.000 0.850 51 R HN 0.115 nan 8.270 nan 0.000 0.433 52 Q N 0.888 120.725 119.800 0.061 0.000 2.124 52 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 52 Q C 1.391 177.436 176.000 0.075 0.000 0.977 52 Q CA 1.542 57.392 55.803 0.077 0.000 0.850 52 Q CB 0.152 28.935 28.738 0.075 0.000 0.901 52 Q HN 0.201 nan 8.270 nan 0.000 0.429 53 E N -0.421 119.816 120.200 0.061 0.000 2.478 53 E HA 0.170 4.520 4.350 0.000 0.000 0.194 53 E C -0.282 176.350 176.600 0.054 0.000 1.045 53 E CA 0.504 56.937 56.400 0.054 0.000 0.868 53 E CB 0.061 29.787 29.700 0.044 0.000 0.885 53 E HN 0.322 nan 8.360 nan 0.000 0.505 54 A N 1.200 124.057 122.820 0.062 0.000 2.363 54 A HA 0.366 4.686 4.320 0.000 0.000 0.270 54 A C 0.098 177.726 177.584 0.074 0.000 1.121 54 A CA -0.048 52.028 52.037 0.064 0.000 0.800 54 A CB 0.470 19.511 19.000 0.068 0.000 1.052 54 A HN -0.082 nan 8.150 nan 0.000 0.493 55 T N 3.272 117.864 114.554 0.064 0.000 2.797 55 T HA 0.549 4.899 4.350 0.000 0.000 0.279 55 T C -0.379 174.362 174.700 0.069 0.000 0.991 55 T CA -0.123 62.014 62.100 0.063 0.000 0.979 55 T CB 0.576 69.468 68.868 0.040 0.000 0.943 55 T HN 0.466 nan 8.240 nan 0.000 0.444 56 L N 3.073 124.346 121.223 0.083 0.000 2.329 56 L HA 0.638 4.979 4.340 0.000 0.000 0.279 56 L C -0.188 176.723 176.870 0.069 0.000 1.014 56 L CA -1.153 53.742 54.840 0.092 0.000 0.814 56 L CB 1.787 43.916 42.059 0.116 0.000 1.257 56 L HN 0.318 nan 8.230 nan 0.000 0.424 57 V N 3.405 123.352 119.914 0.055 0.000 2.644 57 V HA 0.490 4.610 4.120 0.000 0.000 0.295 57 V C 0.014 176.134 176.094 0.044 0.000 1.053 57 V CA -0.448 61.875 62.300 0.038 0.000 0.987 57 V CB 2.095 33.929 31.823 0.019 0.000 1.006 57 V HN 0.449 nan 8.190 nan 0.000 0.472 58 V N 2.046 121.981 119.914 0.035 0.000 2.888 58 V HA 1.016 5.136 4.120 0.000 0.000 0.309 58 V C 0.166 176.272 176.094 0.019 0.000 1.114 58 V CA 0.204 62.525 62.300 0.034 0.000 0.940 58 V CB 1.844 33.691 31.823 0.040 0.000 1.021 58 V HN 1.238 nan 8.190 nan 0.000 0.426 59 G N 1.529 110.336 108.800 0.011 0.000 2.328 59 G HA2 0.655 4.615 3.960 0.000 0.000 0.299 59 G HA3 0.655 4.615 3.960 0.000 0.000 0.299 59 G C -0.748 174.147 174.900 -0.010 0.000 1.435 59 G CA 0.280 45.382 45.100 0.004 0.000 0.865 59 G HN 1.325 nan 8.290 nan 0.000 0.601 60 G N -1.151 107.643 108.800 -0.008 0.000 2.645 60 G HA2 0.607 4.568 3.960 0.000 0.000 0.292 60 G HA3 0.607 4.568 3.960 0.000 0.000 0.292 60 G C 0.265 175.168 174.900 0.005 0.000 1.415 60 G CA 0.737 45.824 45.100 -0.021 0.000 0.785 60 G HN 1.091 nan 8.290 nan 0.000 0.483 61 D N -1.350 119.064 120.400 0.023 0.000 2.389 61 D HA 0.205 4.845 4.640 0.000 0.000 0.221 61 D C 1.741 178.099 176.300 0.096 0.000 0.974 61 D CA 1.476 55.533 54.000 0.096 0.000 0.923 61 D CB -0.195 40.714 40.800 0.181 0.000 0.892 61 D HN 1.793 nan 8.370 nan 0.000 0.518 62 G N 0.402 109.223 108.800 0.036 0.000 2.195 62 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 62 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 62 G C 0.452 175.295 174.900 -0.094 0.000 0.984 62 G CA 0.095 45.174 45.100 -0.034 0.000 0.633 62 G HN 0.799 nan 8.290 nan 0.000 0.525 63 R N -0.297 120.179 120.500 -0.041 0.000 2.861 63 R HA 0.410 4.750 4.340 0.000 0.000 0.268 63 R C 0.756 177.147 176.300 0.152 0.000 1.027 63 R CA -0.057 56.036 56.100 -0.011 0.000 1.163 63 R CB 0.280 30.805 30.300 0.376 0.000 1.060 63 R HN 0.552 nan 8.270 nan 0.000 0.483 64 F N 1.697 121.691 119.950 0.073 0.000 2.646 64 F HA -0.137 4.390 4.527 0.000 0.000 0.363 64 F C 0.830 176.761 175.800 0.220 0.000 1.143 64 F CA 1.360 59.425 58.000 0.108 0.000 1.356 64 F CB 0.065 39.116 39.000 0.084 0.000 1.055 64 F HN 0.800 nan 8.300 nan 0.000 0.606 65 Y N 3.166 122.761 120.300 -1.174 0.000 4.897 65 Y HA -0.460 4.091 4.550 0.000 0.000 0.263 65 Y C 1.565 177.202 175.900 -0.438 0.000 0.945 65 Y CA 1.364 58.892 58.100 -0.954 0.000 1.858 65 Y CB -1.759 36.118 38.460 -0.972 0.000 1.296 65 Y HN 0.741 nan 8.280 nan 0.000 0.490 66 M N 0.650 120.191 119.600 -0.099 0.000 2.108 66 M HA -0.278 4.202 4.480 0.000 0.000 0.261 66 M C 1.866 178.058 176.300 -0.179 0.000 1.066 66 M CA 2.638 57.956 55.300 0.029 0.000 1.107 66 M CB -0.181 32.460 32.600 0.067 0.000 1.356 66 M HN 0.423 nan 8.290 nan 0.000 0.406 67 K N -0.119 120.142 120.400 -0.232 0.000 2.097 67 K HA -0.171 4.149 4.320 0.000 0.000 0.205 67 K C 1.709 178.138 176.600 -0.286 0.000 1.050 67 K CA 1.797 57.958 56.287 -0.210 0.000 0.938 67 K CB -0.081 32.321 32.500 -0.164 0.000 0.718 67 K HN 0.384 nan 8.250 nan 0.000 0.442 68 E N 0.762 120.680 120.200 -0.470 0.000 2.051 68 E HA -0.159 4.192 4.350 0.000 0.000 0.192 68 E C 1.948 178.246 176.600 -0.504 0.000 0.991 68 E CA 1.389 57.491 56.400 -0.496 0.000 0.799 68 E CB -0.233 29.066 29.700 -0.668 0.000 0.748 68 E HN 0.323 nan 8.360 nan 0.000 0.449 69 A N 0.751 123.125 122.820 -0.743 0.000 1.902 69 A HA -0.184 4.136 4.320 0.000 0.000 0.217 69 A C 2.270 179.741 177.584 -0.188 0.000 1.181 69 A CA 1.318 53.097 52.037 -0.429 0.000 0.623 69 A CB -0.748 18.066 19.000 -0.310 0.000 0.818 69 A HN 0.195 nan 8.150 nan 0.000 0.443 70 I N -0.525 119.953 120.570 -0.153 0.000 2.163 70 I HA -0.295 3.876 4.170 0.000 0.000 0.243 70 I C 2.600 178.672 176.117 -0.075 0.000 1.085 70 I CA 1.315 62.569 61.300 -0.077 0.000 1.347 70 I CB -0.392 37.572 38.000 -0.060 0.000 1.044 70 I HN 0.330 nan 8.210 nan 0.000 0.408 71 Q N 0.359 120.096 119.800 -0.106 0.000 2.234 71 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 71 Q C 2.310 178.261 176.000 -0.082 0.000 0.980 71 Q CA 1.370 57.122 55.803 -0.085 0.000 0.869 71 Q CB -0.266 28.415 28.738 -0.095 0.000 0.912 71 Q HN 0.582 nan 8.270 nan 0.000 0.436 72 L N -0.388 120.776 121.223 -0.097 0.000 2.072 72 L HA -0.114 4.226 4.340 0.000 0.000 0.205 72 L C 2.293 179.123 176.870 -0.066 0.000 1.079 72 L CA 0.611 55.404 54.840 -0.079 0.000 0.752 72 L CB -0.289 41.721 42.059 -0.081 0.000 0.906 72 L HN 0.170 nan 8.230 nan 0.000 0.436 73 I N -0.949 119.590 120.570 -0.051 0.000 2.163 73 I HA -0.307 3.864 4.170 0.000 0.000 0.243 73 I C 2.469 178.573 176.117 -0.022 0.000 1.085 73 I CA 1.194 62.475 61.300 -0.032 0.000 1.347 73 I CB -0.337 37.660 38.000 -0.005 0.000 1.044 73 I HN 0.022 nan 8.210 nan 0.000 0.408 74 V N 1.004 120.918 119.914 0.000 0.000 2.231 74 V HA -0.334 3.786 4.120 0.000 0.000 0.248 74 V C 2.577 178.614 176.094 -0.095 0.000 1.054 74 V CA 2.099 64.425 62.300 0.044 0.000 1.015 74 V CB -0.821 31.035 31.823 0.055 0.000 0.638 74 V HN 0.388 nan 8.190 nan 0.000 0.444 75 R N -0.522 119.910 120.500 -0.114 0.000 2.105 75 R HA -0.143 4.197 4.340 0.000 0.000 0.239 75 R C 2.163 178.370 176.300 -0.155 0.000 1.135 75 R CA 1.826 57.834 56.100 -0.153 0.000 0.967 75 R CB -0.458 29.787 30.300 -0.091 0.000 0.861 75 R HN 0.481 nan 8.270 nan 0.000 0.442 76 I N 0.208 120.712 120.570 -0.109 0.000 2.235 76 I HA -0.142 4.029 4.170 0.000 0.000 0.241 76 I C 2.632 178.671 176.117 -0.129 0.000 1.085 76 I CA 0.911 62.161 61.300 -0.084 0.000 1.378 76 I CB -0.420 37.536 38.000 -0.073 0.000 1.076 76 I HN 0.125 nan 8.210 nan 0.000 0.415 77 A N 1.016 123.756 122.820 -0.132 0.000 1.917 77 A HA -0.268 4.052 4.320 0.000 0.000 0.219 77 A C 2.511 179.922 177.584 -0.289 0.000 1.182 77 A CA 2.253 54.213 52.037 -0.128 0.000 0.633 77 A CB -0.964 18.022 19.000 -0.024 0.000 0.819 77 A HN 0.454 nan 8.150 nan 0.000 0.448 78 A N -0.217 122.239 122.820 -0.607 0.000 1.845 78 A HA 0.141 4.462 4.320 0.000 0.000 0.215 78 A C 2.548 179.858 177.584 -0.456 0.000 1.195 78 A CA 2.343 53.769 52.037 -1.018 0.000 0.616 78 A CB -1.215 17.047 19.000 -1.230 0.000 0.832 78 A HN 1.214 nan 8.150 nan 0.000 0.443 79 A N -0.431 122.215 122.820 -0.291 0.000 2.019 79 A HA -0.154 4.166 4.320 0.000 0.000 0.219 79 A C 1.834 179.356 177.584 -0.102 0.000 1.164 79 A CA 1.496 53.443 52.037 -0.151 0.000 0.644 79 A CB -0.597 18.346 19.000 -0.096 0.000 0.805 79 A HN 0.598 nan 8.150 nan 0.000 0.449 80 N N -1.097 117.538 118.700 -0.108 0.000 2.467 80 N HA 0.066 4.806 4.740 0.000 0.000 0.184 80 N C 1.123 176.605 175.510 -0.047 0.000 1.106 80 N CA 1.006 54.017 53.050 -0.065 0.000 0.892 80 N CB 0.364 38.814 38.487 -0.061 0.000 0.969 80 N HN 0.640 nan 8.380 nan 0.000 0.454 81 G N 0.431 109.198 108.800 -0.054 0.000 2.184 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 81 G C 0.038 174.956 174.900 0.030 0.000 0.995 81 G CA -0.536 44.561 45.100 -0.005 0.000 0.651 81 G HN 0.158 nan 8.290 nan 0.000 0.511 82 I N 2.543 123.126 120.570 0.022 0.000 2.517 82 I HA 0.259 4.429 4.170 0.000 0.000 0.285 82 I C 1.992 178.247 176.117 0.231 0.000 1.106 82 I CA 1.033 62.395 61.300 0.103 0.000 1.402 82 I CB 0.426 38.488 38.000 0.103 0.000 1.399 82 I HN 0.117 nan 8.210 nan 0.000 0.535 83 G N 7.427 116.346 108.800 0.199 0.000 2.414 83 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 83 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 83 G C 0.915 175.946 174.900 0.217 0.000 1.188 83 G CA 0.251 45.477 45.100 0.210 0.000 0.783 83 G HN 0.562 nan 8.290 nan 0.000 0.537 84 R N -0.955 119.635 120.500 0.150 0.000 2.673 84 R HA 0.626 4.966 4.340 0.000 0.000 0.281 84 R C -1.746 174.595 176.300 0.067 0.000 0.991 84 R CA -0.680 55.446 56.100 0.042 0.000 0.896 84 R CB 1.308 31.611 30.300 0.004 0.000 1.201 84 R HN 0.095 nan 8.270 nan 0.000 0.457 85 L N 4.157 125.369 121.223 -0.017 0.000 2.376 85 L HA 0.456 4.796 4.340 0.000 0.000 0.275 85 L C -0.797 176.068 176.870 -0.008 0.000 0.987 85 L CA -1.137 53.725 54.840 0.037 0.000 0.828 85 L CB 2.204 44.325 42.059 0.103 0.000 1.249 85 L HN 0.366 nan 8.230 nan 0.000 0.409 86 V N 5.262 125.183 119.914 0.011 0.000 2.334 86 V HA 0.366 4.486 4.120 0.000 0.000 0.267 86 V C 0.327 176.429 176.094 0.013 0.000 1.040 86 V CA -0.089 62.213 62.300 0.004 0.000 0.866 86 V CB 1.170 32.999 31.823 0.009 0.000 1.019 86 V HN 0.482 nan 8.190 nan 0.000 0.468 87 I N 3.852 124.427 120.570 0.009 0.000 2.392 87 I HA 0.522 4.692 4.170 0.000 0.000 0.295 87 I C 1.128 177.251 176.117 0.009 0.000 0.985 87 I CA -0.427 60.881 61.300 0.013 0.000 1.221 87 I CB 1.637 39.645 38.000 0.013 0.000 1.366 87 I HN 0.624 nan 8.210 nan 0.000 0.467 88 G N 3.521 112.329 108.800 0.012 0.000 2.569 88 G HA2 0.099 4.059 3.960 0.000 0.000 0.249 88 G HA3 0.099 4.059 3.960 0.000 0.000 0.249 88 G C -0.293 174.606 174.900 -0.001 0.000 1.216 88 G CA -0.334 44.773 45.100 0.011 0.000 0.845 88 G HN 0.709 nan 8.290 nan 0.000 0.568 89 Q N 0.533 120.326 119.800 -0.011 0.000 2.263 89 Q HA -0.050 4.290 4.340 0.000 0.000 0.289 89 Q C 0.536 176.525 176.000 -0.018 0.000 1.061 89 Q CA 0.363 56.156 55.803 -0.018 0.000 0.927 89 Q CB 0.063 28.783 28.738 -0.030 0.000 1.154 89 Q HN 0.706 nan 8.270 nan 0.000 0.378 90 N N 2.542 121.232 118.700 -0.016 0.000 2.863 90 N HA -0.247 4.493 4.740 0.000 0.000 0.245 90 N C 0.563 176.062 175.510 -0.019 0.000 1.001 90 N CA 1.187 54.226 53.050 -0.018 0.000 0.901 90 N CB -1.301 37.173 38.487 -0.021 0.000 1.124 90 N HN 0.993 nan 8.380 nan 0.000 0.582 91 G N -0.262 108.530 108.800 -0.012 0.000 2.199 91 G HA2 -0.303 3.658 3.960 0.000 0.000 0.254 91 G HA3 -0.303 3.658 3.960 0.000 0.000 0.254 91 G C 0.099 175.000 174.900 0.001 0.000 0.982 91 G CA 0.356 45.450 45.100 -0.010 0.000 0.632 91 G HN 0.437 nan 8.290 nan 0.000 0.529 92 I N 0.915 121.489 120.570 0.005 0.000 2.396 92 I HA 0.488 4.658 4.170 0.000 0.000 0.289 92 I C -0.203 175.947 176.117 0.055 0.000 1.056 92 I CA -0.173 61.144 61.300 0.028 0.000 1.365 92 I CB 1.184 39.197 38.000 0.022 0.000 1.407 92 I HN 0.069 nan 8.210 nan 0.000 0.509 93 L N 6.833 128.099 121.223 0.072 0.000 2.562 93 L HA 0.243 4.583 4.340 0.000 0.000 0.266 93 L C 0.194 177.078 176.870 0.024 0.000 0.949 93 L CA -0.184 54.712 54.840 0.094 0.000 0.879 93 L CB 1.936 44.019 42.059 0.041 0.000 1.278 93 L HN 0.678 nan 8.230 nan 0.000 0.404 94 S N 1.743 117.386 115.700 -0.095 0.000 2.608 94 S HA 0.229 4.699 4.470 0.000 0.000 0.261 94 S C 1.019 175.471 174.600 -0.247 0.000 1.314 94 S CA 0.412 58.426 58.200 -0.309 0.000 0.992 94 S CB 0.858 63.592 63.200 -0.778 0.000 0.935 94 S HN 0.685 nan 8.310 nan 0.000 0.564 95 T N 2.740 117.164 114.554 -0.217 0.000 2.708 95 T HA 0.027 4.377 4.350 0.000 0.000 0.266 95 T C -0.856 173.720 174.700 -0.206 0.000 1.037 95 T CA 1.506 63.498 62.100 -0.180 0.000 1.146 95 T CB -1.228 67.545 68.868 -0.158 0.000 0.865 95 T HN 0.681 nan 8.240 nan 0.000 0.435 96 P HA 0.034 nan 4.420 nan 0.000 0.220 96 P C 1.319 178.556 177.300 -0.105 0.000 1.148 96 P CA 1.045 64.049 63.100 -0.159 0.000 0.803 96 P CB -0.117 31.537 31.700 -0.076 0.000 0.782 97 A N 0.279 122.937 122.820 -0.270 0.000 1.855 97 A HA -0.114 4.206 4.320 0.000 0.000 0.215 97 A C 2.462 180.038 177.584 -0.013 0.000 1.191 97 A CA 1.858 53.824 52.037 -0.119 0.000 0.613 97 A CB -1.663 17.233 19.000 -0.173 0.000 0.829 97 A HN 0.035 nan 8.150 nan 0.000 0.442 98 V N -0.179 119.699 119.914 -0.060 0.000 2.332 98 V HA -0.245 3.875 4.120 0.000 0.000 0.248 98 V C 2.801 178.867 176.094 -0.048 0.000 1.055 98 V CA 2.376 64.651 62.300 -0.041 0.000 1.038 98 V CB -0.937 30.850 31.823 -0.060 0.000 0.651 98 V HN 0.658 nan 8.190 nan 0.000 0.450 99 S N -1.157 114.495 115.700 -0.081 0.000 2.356 99 S HA -0.275 4.195 4.470 0.000 0.000 0.223 99 S C 2.158 176.734 174.600 -0.039 0.000 1.032 99 S CA 1.927 60.070 58.200 -0.095 0.000 1.005 99 S CB -0.667 62.434 63.200 -0.166 0.000 0.867 99 S HN 0.741 nan 8.310 nan 0.000 0.449 100 C N 1.181 120.491 119.300 0.017 0.000 2.413 100 C HA -0.040 4.421 4.460 0.000 0.000 0.276 100 C C 2.420 177.443 174.990 0.056 0.000 1.236 100 C CA 1.079 60.141 59.018 0.074 0.000 1.735 100 C CB -1.627 26.228 27.740 0.192 0.000 2.031 100 C HN 0.703 nan 8.230 nan 0.000 0.474 101 I N 0.497 121.099 120.570 0.053 0.000 2.202 101 I HA -0.150 4.020 4.170 0.000 0.000 0.242 101 I C 2.517 178.645 176.117 0.018 0.000 1.091 101 I CA 1.771 63.096 61.300 0.040 0.000 1.368 101 I CB -0.512 37.512 38.000 0.040 0.000 1.058 101 I HN 0.342 nan 8.210 nan 0.000 0.410 102 I N 0.675 121.245 120.570 0.000 0.000 2.145 102 I HA -0.376 3.794 4.170 0.000 0.000 0.244 102 I C 2.784 178.897 176.117 -0.007 0.000 1.075 102 I CA 1.728 63.021 61.300 -0.012 0.000 1.332 102 I CB -0.379 37.596 38.000 -0.042 0.000 1.033 102 I HN 0.201 nan 8.210 nan 0.000 0.410 103 R N 0.336 120.832 120.500 -0.007 0.000 2.075 103 R HA -0.183 4.157 4.340 0.000 0.000 0.232 103 R C 2.342 178.648 176.300 0.009 0.000 1.126 103 R CA 1.324 57.424 56.100 -0.000 0.000 0.963 103 R CB -0.320 29.980 30.300 -0.000 0.000 0.858 103 R HN 0.328 nan 8.270 nan 0.000 0.435 104 K N 1.627 122.036 120.400 0.015 0.000 1.991 104 K HA -0.154 4.166 4.320 0.000 0.000 0.212 104 K C 1.885 178.493 176.600 0.014 0.000 1.049 104 K CA 1.887 58.185 56.287 0.018 0.000 0.932 104 K CB -0.159 32.356 32.500 0.025 0.000 0.717 104 K HN 0.304 nan 8.250 nan 0.000 0.441 105 I N -1.408 119.171 120.570 0.015 0.000 3.735 105 I HA 0.074 4.244 4.170 0.000 0.000 0.310 105 I C -0.675 175.450 176.117 0.013 0.000 1.270 105 I CA -0.170 61.138 61.300 0.013 0.000 1.207 105 I CB 0.137 38.145 38.000 0.014 0.000 1.013 105 I HN 0.061 nan 8.210 nan 0.000 0.452 106 K N 0.591 120.997 120.400 0.011 0.000 3.148 106 K HA -0.175 4.145 4.320 0.000 0.000 0.267 106 K C 0.284 176.892 176.600 0.013 0.000 0.996 106 K CA 0.934 57.228 56.287 0.011 0.000 0.737 106 K CB -2.390 30.117 32.500 0.012 0.000 1.308 106 K HN 0.666 nan 8.250 nan 0.000 0.470 107 A N 0.501 123.327 122.820 0.011 0.000 2.366 107 A HA 0.382 4.702 4.320 0.000 0.000 0.249 107 A C 1.731 179.326 177.584 0.018 0.000 1.084 107 A CA 0.022 52.070 52.037 0.018 0.000 0.794 107 A CB 0.291 19.301 19.000 0.017 0.000 1.034 107 A HN 0.415 nan 8.150 nan 0.000 0.491 108 I N -0.285 120.308 120.570 0.038 0.000 2.493 108 I HA 0.128 4.298 4.170 0.000 0.000 0.254 108 I C 1.080 177.214 176.117 0.028 0.000 1.160 108 I CA 1.701 63.031 61.300 0.049 0.000 1.445 108 I CB 0.024 38.074 38.000 0.083 0.000 1.086 108 I HN 0.889 nan 8.210 nan 0.000 0.433 109 G N -1.206 107.601 108.800 0.012 0.000 2.317 109 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 109 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 109 G C -1.149 173.740 174.900 -0.019 0.000 1.287 109 G CA -0.143 44.898 45.100 -0.098 0.000 0.850 109 G HN 0.302 nan 8.290 nan 0.000 0.515 110 G N -1.173 107.578 108.800 -0.081 0.000 2.690 110 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 110 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 110 G C -1.351 173.618 174.900 0.114 0.000 1.399 110 G CA -0.674 44.440 45.100 0.024 0.000 0.890 110 G HN 0.697 nan 8.290 nan 0.000 0.485 111 I N 1.493 122.150 120.570 0.144 0.000 2.354 111 I HA 0.345 4.515 4.170 0.000 0.000 0.286 111 I C -0.494 175.666 176.117 0.072 0.000 1.007 111 I CA -0.523 60.879 61.300 0.169 0.000 1.167 111 I CB 1.536 39.620 38.000 0.140 0.000 1.320 111 I HN 0.184 nan 8.210 nan 0.000 0.458 112 I N 6.815 127.414 120.570 0.048 0.000 2.312 112 I HA 0.221 4.391 4.170 0.000 0.000 0.290 112 I C -0.436 175.653 176.117 -0.047 0.000 1.008 112 I CA -0.822 60.472 61.300 -0.009 0.000 1.226 112 I CB 1.207 39.184 38.000 -0.037 0.000 1.371 112 I HN 0.251 nan 8.210 nan 0.000 0.468 113 L N 5.926 127.100 121.223 -0.081 0.000 2.356 113 L HA 0.362 4.702 4.340 0.000 0.000 0.282 113 L C 0.314 177.028 176.870 -0.260 0.000 1.132 113 L CA 0.528 55.241 54.840 -0.211 0.000 0.923 113 L CB -0.604 41.383 42.059 -0.121 0.000 1.278 113 L HN 0.669 nan 8.230 nan 0.000 0.436 114 T N 1.624 116.003 114.554 -0.291 0.000 2.932 114 T HA 0.834 5.184 4.350 0.000 0.000 0.318 114 T C -0.880 173.689 174.700 -0.219 0.000 1.265 114 T CA -0.126 61.850 62.100 -0.207 0.000 1.036 114 T CB 1.844 70.650 68.868 -0.104 0.000 1.209 114 T HN 0.595 nan 8.240 nan 0.000 0.484 118 N N 6.266 124.431 118.700 -0.892 0.000 2.483 118 N HA 0.148 4.888 4.740 0.000 0.000 0.264 118 N C -2.105 173.054 175.510 -0.585 0.000 1.197 118 N CA -0.768 51.855 53.050 -0.712 0.000 0.927 118 N CB 0.733 38.934 38.487 -0.477 0.000 1.065 118 N HN 0.308 nan 8.380 nan 0.000 0.461 119 P HA 0.081 nan 4.420 nan 0.000 0.271 119 P C 0.023 177.284 177.300 -0.065 0.000 1.233 119 P CA -0.127 62.741 63.100 -0.387 0.000 0.795 119 P CB 0.588 32.074 31.700 -0.357 0.000 0.936 120 G N -2.058 106.873 108.800 0.217 0.000 2.672 120 G HA2 0.696 4.656 3.960 0.000 0.000 0.292 120 G HA3 0.696 4.656 3.960 0.000 0.000 0.292 120 G C -0.646 174.417 174.900 0.272 0.000 1.375 120 G CA -0.345 44.978 45.100 0.371 0.000 0.890 120 G HN 0.829 nan 8.290 nan 0.000 0.476 121 G N -0.336 108.610 108.800 0.242 0.000 2.334 121 G HA2 0.237 4.197 3.960 0.000 0.000 0.315 121 G HA3 0.237 4.197 3.960 0.000 0.000 0.315 121 G C -2.359 172.449 174.900 -0.153 0.000 1.284 121 G CA 0.194 45.322 45.100 0.048 0.000 0.985 121 G HN 0.553 nan 8.290 nan 0.000 0.504 122 P HA -0.000 nan 4.420 nan 0.000 0.215 122 P C 1.054 178.255 177.300 -0.166 0.000 1.153 122 P CA 1.589 64.385 63.100 -0.506 0.000 0.853 122 P CB -0.086 31.292 31.700 -0.538 0.000 0.788 123 N N -1.031 117.605 118.700 -0.108 0.000 2.327 123 N HA 0.225 4.965 4.740 0.000 0.000 0.231 123 N C 0.682 176.190 175.510 -0.003 0.000 1.130 123 N CA -0.122 52.902 53.050 -0.044 0.000 0.845 123 N CB 0.155 38.619 38.487 -0.039 0.000 1.073 123 N HN 0.096 nan 8.380 nan 0.000 0.496 124 G N -0.897 107.921 108.800 0.030 0.000 2.795 124 G HA2 0.312 4.272 3.960 0.000 0.000 0.267 124 G HA3 0.312 4.272 3.960 0.000 0.000 0.267 124 G C -1.014 173.950 174.900 0.105 0.000 1.362 124 G CA -0.347 44.792 45.100 0.066 0.000 1.048 124 G HN 0.017 nan 8.290 nan 0.000 0.547 125 D N -1.337 119.123 120.400 0.100 0.000 2.229 125 D HA 0.620 5.260 4.640 0.000 0.000 0.249 125 D C -1.445 175.005 176.300 0.249 0.000 1.027 125 D CA -0.066 54.011 54.000 0.129 0.000 0.923 125 D CB 1.690 42.491 40.800 0.001 0.000 1.174 125 D HN 0.096 nan 8.370 nan 0.000 0.443 126 F N 0.811 120.834 119.950 0.121 0.000 2.557 126 F HA 0.614 5.141 4.527 0.000 0.000 0.316 126 F C -0.094 175.739 175.800 0.055 0.000 1.141 126 F CA -0.335 57.698 58.000 0.055 0.000 0.922 126 F CB 1.693 40.652 39.000 -0.067 0.000 1.194 126 F HN 0.327 nan 8.300 nan 0.000 0.443 127 G N 5.063 113.511 108.800 -0.586 0.000 2.537 127 G HA2 0.688 4.648 3.960 0.000 0.000 0.308 127 G HA3 0.688 4.648 3.960 0.000 0.000 0.308 127 G C -1.596 173.074 174.900 -0.383 0.000 1.237 127 G CA -0.809 44.131 45.100 -0.266 0.000 0.968 127 G HN 0.605 nan 8.290 nan 0.000 0.481 128 I N 1.111 121.671 120.570 -0.018 0.000 2.623 128 I HA 0.247 4.417 4.170 0.000 0.000 0.275 128 I C -0.023 176.235 176.117 0.234 0.000 1.108 128 I CA -0.515 60.862 61.300 0.128 0.000 1.120 128 I CB 1.557 39.808 38.000 0.419 0.000 1.249 128 I HN 0.303 nan 8.210 nan 0.000 0.500 129 K N 6.338 126.808 120.400 0.117 0.000 2.297 129 K HA 0.320 4.640 4.320 0.000 0.000 0.286 129 K C -1.125 175.597 176.600 0.203 0.000 1.053 129 K CA -0.260 56.111 56.287 0.140 0.000 0.940 129 K CB 1.006 33.530 32.500 0.041 0.000 1.019 129 K HN 0.418 nan 8.250 nan 0.000 0.475 130 F N 4.419 124.400 119.950 0.050 0.000 2.410 130 F HA 0.318 4.845 4.527 0.000 0.000 0.349 130 F C -0.489 175.312 175.800 0.001 0.000 1.117 130 F CA -0.846 57.159 58.000 0.009 0.000 1.104 130 F CB 0.982 39.974 39.000 -0.013 0.000 1.122 130 F HN 0.572 nan 8.300 nan 0.000 0.483 131 N N 5.775 124.141 118.700 -0.557 0.000 2.417 131 N HA 0.488 5.228 4.740 0.000 0.000 0.300 131 N C -0.584 174.387 175.510 -0.898 0.000 1.102 131 N CA -0.596 52.128 53.050 -0.544 0.000 0.886 131 N CB 1.663 39.977 38.487 -0.288 0.000 1.203 131 N HN 0.588 nan 8.380 nan 0.000 0.496 132 I N -1.668 118.558 120.570 -0.573 0.000 3.514 132 I HA 0.434 4.604 4.170 0.000 0.000 0.300 132 I C 1.523 177.510 176.117 -0.216 0.000 1.194 132 I CA -0.741 60.295 61.300 -0.440 0.000 0.968 132 I CB 0.832 38.686 38.000 -0.244 0.000 1.418 132 I HN 0.530 nan 8.210 nan 0.000 0.614 133 S N 1.234 116.867 115.700 -0.112 0.000 2.407 133 S HA -0.278 4.192 4.470 0.000 0.000 0.235 133 S C 1.489 176.061 174.600 -0.046 0.000 1.036 133 S CA 1.655 59.821 58.200 -0.056 0.000 1.013 133 S CB -1.166 62.022 63.200 -0.020 0.000 0.820 133 S HN 0.920 nan 8.310 nan 0.000 0.476 134 N N 1.919 120.593 118.700 -0.043 0.000 2.571 134 N HA 0.064 4.805 4.740 0.000 0.000 0.189 134 N C 1.392 176.881 175.510 -0.035 0.000 1.154 134 N CA 1.135 54.172 53.050 -0.022 0.000 0.907 134 N CB -0.812 37.674 38.487 -0.002 0.000 0.977 134 N HN 0.782 nan 8.380 nan 0.000 0.449 135 G N -1.410 107.347 108.800 -0.072 0.000 2.195 135 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 135 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 135 G C 0.326 175.149 174.900 -0.128 0.000 0.984 135 G CA 0.198 45.240 45.100 -0.097 0.000 0.633 135 G HN 0.809 nan 8.290 nan 0.000 0.525 136 G N 0.069 108.812 108.800 -0.093 0.000 2.522 136 G HA2 0.688 4.648 3.960 0.000 0.000 0.304 136 G HA3 0.688 4.648 3.960 0.000 0.000 0.304 136 G C -2.360 172.474 174.900 -0.109 0.000 1.210 136 G CA -1.022 44.031 45.100 -0.079 0.000 0.960 136 G HN 0.186 nan 8.290 nan 0.000 0.497 137 P HA 0.258 nan 4.420 nan 0.000 0.268 137 P C 0.040 177.300 177.300 -0.067 0.000 1.208 137 P CA -0.021 63.038 63.100 -0.069 0.000 0.777 137 P CB 0.567 32.265 31.700 -0.004 0.000 0.875 138 A N 4.504 127.281 122.820 -0.072 0.000 2.511 138 A HA 0.327 4.647 4.320 0.000 0.000 0.242 138 A C -1.764 175.837 177.584 0.028 0.000 1.069 138 A CA -0.715 51.314 52.037 -0.014 0.000 0.763 138 A CB -1.150 17.940 19.000 0.150 0.000 1.001 138 A HN 0.442 nan 8.150 nan 0.000 0.498 139 P HA 0.187 nan 4.420 nan 0.000 0.276 139 P C 0.273 177.593 177.300 0.032 0.000 1.252 139 P CA -0.310 62.795 63.100 0.008 0.000 0.802 139 P CB 0.791 32.488 31.700 -0.005 0.000 1.035 140 E N 0.953 121.163 120.200 0.018 0.000 2.136 140 E HA -0.268 4.082 4.350 0.000 0.000 0.202 140 E C 1.993 178.627 176.600 0.056 0.000 1.019 140 E CA 2.096 58.518 56.400 0.036 0.000 0.819 140 E CB -0.603 29.111 29.700 0.024 0.000 0.739 140 E HN 0.551 nan 8.360 nan 0.000 0.458 141 A N 0.819 123.668 122.820 0.049 0.000 2.024 141 A HA -0.189 4.132 4.320 0.000 0.000 0.220 141 A C 2.047 179.675 177.584 0.074 0.000 1.164 141 A CA 1.164 53.235 52.037 0.057 0.000 0.643 141 A CB -0.261 18.765 19.000 0.043 0.000 0.806 141 A HN 0.137 nan 8.150 nan 0.000 0.451 142 I N -0.188 120.434 120.570 0.087 0.000 2.556 142 I HA -0.101 4.069 4.170 0.000 0.000 0.251 142 I C 2.585 178.782 176.117 0.132 0.000 1.105 142 I CA 1.899 63.269 61.300 0.116 0.000 1.436 142 I CB -1.863 36.229 38.000 0.154 0.000 1.139 142 I HN 0.411 nan 8.210 nan 0.000 0.438 143 T N -0.719 113.917 114.554 0.136 0.000 2.759 143 T HA -0.184 4.167 4.350 0.000 0.000 0.269 143 T C 1.633 176.434 174.700 0.167 0.000 1.042 143 T CA 1.381 63.572 62.100 0.152 0.000 1.140 143 T CB -0.295 68.645 68.868 0.121 0.000 0.864 143 T HN 0.219 nan 8.240 nan 0.000 0.455 144 D N 0.991 121.482 120.400 0.151 0.000 2.149 144 D HA -0.039 4.601 4.640 0.000 0.000 0.201 144 D C 2.156 178.593 176.300 0.227 0.000 0.972 144 D CA 0.830 54.963 54.000 0.221 0.000 0.835 144 D CB -0.120 40.781 40.800 0.169 0.000 0.966 144 D HN 0.419 nan 8.370 nan 0.000 0.476 145 K N 0.657 121.140 120.400 0.139 0.000 2.097 145 K HA -0.105 4.215 4.320 0.000 0.000 0.206 145 K C 2.299 178.945 176.600 0.077 0.000 1.049 145 K CA 0.636 56.976 56.287 0.088 0.000 0.933 145 K CB -0.019 32.516 32.500 0.059 0.000 0.717 145 K HN 0.103 nan 8.250 nan 0.000 0.442 146 I N 0.404 121.028 120.570 0.090 0.000 2.179 146 I HA -0.290 3.880 4.170 0.000 0.000 0.242 146 I C 2.220 178.435 176.117 0.164 0.000 1.088 146 I CA 1.329 62.659 61.300 0.051 0.000 1.357 146 I CB -0.326 37.690 38.000 0.025 0.000 1.051 146 I HN 0.197 nan 8.210 nan 0.000 0.409 147 F N 1.668 121.666 119.950 0.081 0.000 2.069 147 F HA -0.332 4.195 4.527 0.000 0.000 0.298 147 F C 2.772 178.611 175.800 0.064 0.000 1.113 147 F CA 1.440 59.496 58.000 0.094 0.000 1.214 147 F CB -0.066 38.985 39.000 0.085 0.000 0.978 147 F HN 0.054 nan 8.300 nan 0.000 0.474 148 Q N 0.889 120.629 119.800 -0.101 0.000 2.096 148 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 148 Q C 2.334 178.242 176.000 -0.153 0.000 0.982 148 Q CA 2.053 57.721 55.803 -0.226 0.000 0.850 148 Q CB -0.839 27.855 28.738 -0.074 0.000 0.901 148 Q HN 0.581 nan 8.270 nan 0.000 0.422 149 I N 1.039 121.571 120.570 -0.063 0.000 2.179 149 I HA -0.256 3.914 4.170 0.000 0.000 0.242 149 I C 2.423 178.520 176.117 -0.032 0.000 1.088 149 I CA 1.455 62.729 61.300 -0.043 0.000 1.357 149 I CB -0.546 37.433 38.000 -0.035 0.000 1.051 149 I HN 0.201 nan 8.210 nan 0.000 0.409 150 S N 0.803 116.502 115.700 -0.002 0.000 2.419 150 S HA -0.174 4.296 4.470 0.000 0.000 0.233 150 S C 1.901 176.509 174.600 0.012 0.000 1.016 150 S CA 0.963 59.193 58.200 0.049 0.000 0.974 150 S CB -0.307 62.994 63.200 0.169 0.000 0.786 150 S HN 0.418 nan 8.310 nan 0.000 0.492 151 K N 0.850 121.187 120.400 -0.104 0.000 2.167 151 K HA 0.028 4.349 4.320 0.000 0.000 0.203 151 K C 1.922 178.471 176.600 -0.083 0.000 1.052 151 K CA 1.470 57.674 56.287 -0.137 0.000 0.956 151 K CB -0.140 32.162 32.500 -0.330 0.000 0.735 151 K HN 0.699 nan 8.250 nan 0.000 0.451 152 T N -1.385 113.123 114.554 -0.076 0.000 3.092 152 T HA 0.234 4.585 4.350 0.000 0.000 0.258 152 T C 0.621 175.309 174.700 -0.020 0.000 1.031 152 T CA -0.470 61.601 62.100 -0.048 0.000 0.925 152 T CB -0.199 68.636 68.868 -0.054 0.000 1.036 152 T HN 0.054 nan 8.240 nan 0.000 0.544 153 I N 2.363 122.933 120.570 -0.000 0.000 2.742 153 I HA 0.041 4.211 4.170 0.000 0.000 0.287 153 I C 1.380 177.517 176.117 0.033 0.000 1.186 153 I CA 0.235 61.550 61.300 0.025 0.000 1.417 153 I CB 0.780 38.812 38.000 0.054 0.000 1.377 153 I HN 0.135 nan 8.210 nan 0.000 0.556 154 E N 6.971 127.185 120.200 0.023 0.000 2.132 154 E HA 0.007 4.357 4.350 0.000 0.000 0.193 154 E C -0.061 176.552 176.600 0.021 0.000 0.951 154 E CA 0.658 57.066 56.400 0.014 0.000 0.843 154 E CB 0.381 30.078 29.700 -0.005 0.000 0.807 154 E HN 0.846 nan 8.360 nan 0.000 0.467 155 E N -0.714 119.499 120.200 0.021 0.000 2.367 155 E HA 0.354 4.704 4.350 0.000 0.000 0.273 155 E C -1.273 175.363 176.600 0.061 0.000 0.903 155 E CA -1.027 55.368 56.400 -0.008 0.000 0.764 155 E CB 1.418 31.081 29.700 -0.062 0.000 1.252 155 E HN 0.022 nan 8.360 nan 0.000 0.446 156 Y N -0.125 120.172 120.300 -0.005 0.000 2.425 156 Y HA 0.783 5.333 4.550 0.000 0.000 0.344 156 Y C -1.035 174.852 175.900 -0.022 0.000 0.969 156 Y CA -1.310 56.782 58.100 -0.014 0.000 1.052 156 Y CB 1.479 39.938 38.460 -0.003 0.000 1.215 156 Y HN 0.682 nan 8.280 nan 0.000 0.451 157 A N 5.512 128.413 122.820 0.134 0.000 2.320 157 A HA 0.671 4.991 4.320 0.000 0.000 0.287 157 A C -0.807 176.842 177.584 0.108 0.000 1.181 157 A CA -0.544 51.525 52.037 0.054 0.000 0.831 157 A CB 0.022 19.027 19.000 0.009 0.000 1.102 157 A HN 0.953 nan 8.150 nan 0.000 0.513 158 I N 1.276 121.883 120.570 0.061 0.000 2.969 158 I HA 0.422 4.592 4.170 0.000 0.000 0.307 158 I C -1.101 175.005 176.117 -0.018 0.000 1.149 158 I CA -0.772 60.561 61.300 0.055 0.000 1.008 158 I CB 2.141 40.247 38.000 0.176 0.000 1.232 158 I HN 0.551 nan 8.210 nan 0.000 0.435 159 C N 7.633 126.900 119.300 -0.056 0.000 2.288 159 C HA 0.293 4.753 4.460 0.000 0.000 0.328 159 C C -0.984 173.972 174.990 -0.056 0.000 1.071 159 C CA -1.052 57.920 59.018 -0.076 0.000 1.594 159 C CB -0.385 27.272 27.740 -0.138 0.000 1.700 159 C HN 0.585 nan 8.230 nan 0.000 0.436 160 P HA -0.212 nan 4.420 nan 0.000 0.216 160 P C 1.185 178.472 177.300 -0.022 0.000 1.157 160 P CA 2.028 65.120 63.100 -0.013 0.000 0.880 160 P CB 0.169 31.869 31.700 -0.000 0.000 0.791 161 D N -0.012 120.374 120.400 -0.023 0.000 2.219 161 D HA -0.114 4.527 4.640 0.000 0.000 0.205 161 D C 1.243 177.523 176.300 -0.034 0.000 0.970 161 D CA 0.162 54.152 54.000 -0.017 0.000 0.851 161 D CB -1.190 39.607 40.800 -0.005 0.000 0.943 161 D HN 0.228 nan 8.370 nan 0.000 0.488 162 L N 0.390 121.567 121.223 -0.077 0.000 2.453 162 L HA 0.110 4.450 4.340 0.000 0.000 0.272 162 L C 0.189 176.977 176.870 -0.138 0.000 1.182 162 L CA 0.205 54.955 54.840 -0.149 0.000 0.858 162 L CB 0.345 42.256 42.059 -0.247 0.000 1.120 162 L HN -0.125 nan 8.230 nan 0.000 0.474 163 K N 5.349 125.674 120.400 -0.125 0.000 2.803 163 K HA 0.188 4.508 4.320 0.000 0.000 0.229 163 K C -1.076 175.515 176.600 -0.015 0.000 1.084 163 K CA -0.521 55.727 56.287 -0.065 0.000 1.063 163 K CB 1.441 33.929 32.500 -0.019 0.000 1.254 163 K HN 0.500 nan 8.250 nan 0.000 0.551 164 V N 1.790 121.689 119.914 -0.025 0.000 3.332 164 V HA 0.021 4.141 4.120 0.000 0.000 0.305 164 V C -0.131 176.010 176.094 0.078 0.000 1.114 164 V CA 0.506 62.869 62.300 0.105 0.000 1.194 164 V CB 1.170 33.051 31.823 0.097 0.000 1.027 164 V HN 0.724 nan 8.190 nan 0.000 0.492 165 D N 3.312 123.764 120.400 0.086 0.000 2.233 165 D HA 0.231 4.871 4.640 0.000 0.000 0.240 165 D C 0.291 176.608 176.300 0.028 0.000 1.074 165 D CA -0.368 53.658 54.000 0.043 0.000 0.838 165 D CB 1.799 42.622 40.800 0.038 0.000 1.124 165 D HN 0.355 nan 8.370 nan 0.000 0.475 166 L N 3.416 124.645 121.223 0.010 0.000 2.509 166 L HA 0.227 4.567 4.340 0.000 0.000 0.222 166 L C 2.327 179.195 176.870 -0.004 0.000 1.123 166 L CA 0.725 55.566 54.840 0.002 0.000 0.856 166 L CB -0.099 41.954 42.059 -0.010 0.000 0.985 166 L HN 0.638 nan 8.230 nan 0.000 0.456 167 G N -1.484 107.313 108.800 -0.004 0.000 2.623 167 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 167 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 167 G C 0.525 175.420 174.900 -0.008 0.000 1.138 167 G CA -0.022 45.072 45.100 -0.009 0.000 0.794 167 G HN 0.105 nan 8.290 nan 0.000 0.535 168 V N 3.054 122.965 119.914 -0.004 0.000 2.370 168 V HA 0.198 4.318 4.120 0.000 0.000 0.257 168 V C 0.649 176.737 176.094 -0.011 0.000 1.064 168 V CA -0.495 61.801 62.300 -0.007 0.000 0.975 168 V CB 0.415 32.236 31.823 -0.002 0.000 1.067 168 V HN 0.174 nan 8.190 nan 0.000 0.485 169 L N 4.919 126.134 121.223 -0.015 0.000 2.499 169 L HA 0.470 4.810 4.340 0.000 0.000 0.281 169 L C 1.106 177.963 176.870 -0.022 0.000 1.234 169 L CA 1.183 56.012 54.840 -0.017 0.000 0.839 169 L CB -0.053 41.995 42.059 -0.018 0.000 1.104 169 L HN 0.874 nan 8.230 nan 0.000 0.500 170 G N 1.444 110.230 108.800 -0.025 0.000 2.498 170 G HA2 -0.141 3.819 3.960 0.000 0.000 0.651 170 G HA3 -0.141 3.819 3.960 0.000 0.000 0.651 170 G C -1.133 173.741 174.900 -0.043 0.000 1.284 170 G CA -0.734 44.346 45.100 -0.033 0.000 0.950 170 G HN 0.634 nan 8.290 nan 0.000 0.511 171 K N 0.456 120.821 120.400 -0.058 0.000 2.201 171 K HA 0.482 4.802 4.320 0.000 0.000 0.278 171 K C -0.216 176.312 176.600 -0.119 0.000 1.027 171 K CA -0.206 56.032 56.287 -0.082 0.000 0.909 171 K CB 0.591 33.042 32.500 -0.081 0.000 1.062 171 K HN 0.529 nan 8.250 nan 0.000 0.465 172 Q N 2.964 122.677 119.800 -0.145 0.000 2.330 172 Q HA 0.227 4.567 4.340 0.000 0.000 0.269 172 Q C -1.173 174.578 176.000 -0.416 0.000 1.022 172 Q CA -0.607 55.031 55.803 -0.275 0.000 0.796 172 Q CB 2.654 31.295 28.738 -0.161 0.000 1.271 172 Q HN 0.488 nan 8.270 nan 0.000 0.450 173 Q N 2.034 121.477 119.800 -0.595 0.000 2.309 173 Q HA 0.610 4.950 4.340 0.000 0.000 0.264 173 Q C -1.380 174.206 176.000 -0.691 0.000 1.008 173 Q CA -0.409 55.118 55.803 -0.460 0.000 0.853 173 Q CB 1.494 30.083 28.738 -0.249 0.000 1.314 173 Q HN 0.463 nan 8.270 nan 0.000 0.448 174 F N 0.124 120.099 119.950 0.042 0.000 2.599 174 F HA 0.385 4.912 4.527 0.000 0.000 0.311 174 F C -0.313 175.545 175.800 0.096 0.000 1.076 174 F CA -1.095 56.960 58.000 0.092 0.000 0.937 174 F CB 1.797 40.904 39.000 0.178 0.000 1.282 174 F HN 0.280 nan 8.300 nan 0.000 0.460 175 D N 2.692 123.231 120.400 0.232 0.000 2.233 175 D HA 0.501 5.141 4.640 0.000 0.000 0.240 175 D C -0.744 175.633 176.300 0.129 0.000 1.074 175 D CA -0.135 53.946 54.000 0.136 0.000 0.838 175 D CB 1.877 42.717 40.800 0.066 0.000 1.124 175 D HN 0.330 nan 8.370 nan 0.000 0.475 176 L N 1.816 123.099 121.223 0.101 0.000 2.307 176 L HA 0.282 4.622 4.340 0.000 0.000 0.284 176 L C 0.884 177.780 176.870 0.044 0.000 1.023 176 L CA -1.042 53.833 54.840 0.059 0.000 0.810 176 L CB 1.226 43.307 42.059 0.036 0.000 1.231 176 L HN 0.377 nan 8.230 nan 0.000 0.423 177 E N 4.189 124.407 120.200 0.031 0.000 3.250 177 E HA -0.276 4.074 4.350 0.000 0.000 0.244 177 E C 0.580 177.201 176.600 0.036 0.000 0.931 177 E CA 0.846 57.264 56.400 0.029 0.000 0.954 177 E CB -0.239 29.471 29.700 0.016 0.000 0.894 177 E HN 0.868 nan 8.360 nan 0.000 0.560 178 N N 2.457 121.185 118.700 0.046 0.000 2.922 178 N HA -0.254 4.486 4.740 0.000 0.000 0.231 178 N C -0.761 174.804 175.510 0.091 0.000 0.889 178 N CA 1.413 54.501 53.050 0.063 0.000 1.027 178 N CB -0.450 38.066 38.487 0.048 0.000 1.059 178 N HN 0.597 nan 8.380 nan 0.000 0.613 179 K N 0.959 121.409 120.400 0.084 0.000 2.402 179 K HA -0.046 4.274 4.320 0.000 0.000 0.285 179 K C 0.773 177.463 176.600 0.150 0.000 1.054 179 K CA -0.044 56.310 56.287 0.112 0.000 1.001 179 K CB 0.098 32.646 32.500 0.081 0.000 0.946 179 K HN 0.201 nan 8.250 nan 0.000 0.473 180 F N 2.781 122.749 119.950 0.030 0.000 2.154 180 F HA -0.231 4.296 4.527 0.000 0.000 0.301 180 F C 0.390 176.212 175.800 0.037 0.000 1.087 180 F CA 1.437 59.454 58.000 0.030 0.000 1.274 180 F CB 0.310 39.324 39.000 0.023 0.000 1.009 180 F HN 0.324 nan 8.300 nan 0.000 0.485 181 K N 1.415 121.861 120.400 0.077 0.000 2.138 181 K HA 0.296 4.616 4.320 0.000 0.000 0.263 181 K C -2.313 174.306 176.600 0.031 0.000 0.965 181 K CA -2.243 54.047 56.287 0.005 0.000 0.868 181 K CB 0.477 33.040 32.500 0.105 0.000 1.083 181 K HN -0.069 nan 8.250 nan 0.000 0.443 182 P HA 0.182 nan 4.420 nan 0.000 0.278 182 P C -1.000 176.415 177.300 0.192 0.000 1.258 182 P CA -0.553 62.600 63.100 0.089 0.000 0.811 182 P CB 0.567 32.280 31.700 0.023 0.000 1.063 183 F N 0.881 120.892 119.950 0.103 0.000 2.411 183 F HA 0.342 4.869 4.527 0.000 0.000 0.350 183 F C -0.332 175.578 175.800 0.183 0.000 1.114 183 F CA -0.027 58.055 58.000 0.136 0.000 1.135 183 F CB 0.538 39.628 39.000 0.149 0.000 1.120 183 F HN 0.082 nan 8.300 nan 0.000 0.495 184 T N 6.426 120.747 114.554 -0.389 0.000 2.767 184 T HA 0.514 4.864 4.350 0.000 0.000 0.284 184 T C -0.737 173.605 174.700 -0.596 0.000 0.973 184 T CA -0.496 61.370 62.100 -0.389 0.000 0.996 184 T CB 1.148 69.908 68.868 -0.179 0.000 0.927 184 T HN 0.357 nan 8.240 nan 0.000 0.456 185 V N 3.778 123.460 119.914 -0.388 0.000 2.384 185 V HA 0.416 4.536 4.120 0.000 0.000 0.287 185 V C 0.097 176.125 176.094 -0.110 0.000 1.020 185 V CA -0.751 61.406 62.300 -0.238 0.000 0.850 185 V CB 1.527 33.326 31.823 -0.041 0.000 0.987 185 V HN 0.855 nan 8.190 nan 0.000 0.436 186 E N 4.989 125.141 120.200 -0.080 0.000 2.145 186 E HA 0.408 4.758 4.350 0.000 0.000 0.262 186 E C -1.029 175.555 176.600 -0.027 0.000 0.883 186 E CA -0.713 55.656 56.400 -0.052 0.000 0.748 186 E CB 1.005 30.675 29.700 -0.050 0.000 1.140 186 E HN 0.504 nan 8.360 nan 0.000 0.417 187 I N 5.154 125.712 120.570 -0.020 0.000 2.337 187 I HA 0.172 4.343 4.170 0.000 0.000 0.291 187 I C 0.177 176.286 176.117 -0.012 0.000 1.046 187 I CA -0.371 60.923 61.300 -0.011 0.000 1.324 187 I CB 0.680 38.676 38.000 -0.007 0.000 1.409 187 I HN 0.316 nan 8.210 nan 0.000 0.494 188 V N 5.944 125.854 119.914 -0.007 0.000 2.716 188 V HA 0.154 4.274 4.120 0.000 0.000 0.304 188 V C 0.326 176.415 176.094 -0.008 0.000 1.053 188 V CA -0.699 61.598 62.300 -0.004 0.000 0.984 188 V CB 2.237 34.063 31.823 0.004 0.000 1.021 188 V HN 0.785 nan 8.190 nan 0.000 0.467 189 D N 2.033 122.425 120.400 -0.013 0.000 2.382 189 D HA 0.052 4.693 4.640 0.000 0.000 0.240 189 D C 1.074 177.350 176.300 -0.039 0.000 1.146 189 D CA 0.409 54.390 54.000 -0.031 0.000 0.897 189 D CB 1.228 42.010 40.800 -0.031 0.000 1.197 189 D HN 0.463 nan 8.370 nan 0.000 0.432 190 S N 1.081 116.728 115.700 -0.089 0.000 2.414 190 S HA -0.060 4.410 4.470 0.000 0.000 0.227 190 S C 1.726 176.216 174.600 -0.184 0.000 1.022 190 S CA 0.334 58.468 58.200 -0.110 0.000 0.958 190 S CB 0.152 63.247 63.200 -0.175 0.000 0.797 190 S HN 0.458 nan 8.310 nan 0.000 0.493 191 V N 1.464 121.209 119.914 -0.281 0.000 3.174 191 V HA 0.055 4.175 4.120 0.000 0.000 0.254 191 V C 2.363 178.509 176.094 0.087 0.000 1.120 191 V CA 0.527 62.708 62.300 -0.199 0.000 1.114 191 V CB -0.375 31.253 31.823 -0.325 0.000 0.756 191 V HN 0.370 nan 8.190 nan 0.000 0.467 192 E N 1.803 122.031 120.200 0.046 0.000 2.021 192 E HA -0.304 4.046 4.350 0.000 0.000 0.200 192 E C 2.253 178.915 176.600 0.103 0.000 1.015 192 E CA 2.128 58.569 56.400 0.068 0.000 0.824 192 E CB -0.172 29.547 29.700 0.032 0.000 0.762 192 E HN 0.491 nan 8.360 nan 0.000 0.454 193 A N 0.140 123.027 122.820 0.112 0.000 1.933 193 A HA -0.209 4.111 4.320 0.000 0.000 0.218 193 A C 2.196 179.878 177.584 0.163 0.000 1.175 193 A CA 1.644 53.747 52.037 0.110 0.000 0.628 193 A CB -1.043 18.019 19.000 0.104 0.000 0.814 193 A HN 0.573 nan 8.150 nan 0.000 0.444 194 Y N 0.403 120.770 120.300 0.112 0.000 2.114 194 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 194 Y C 2.665 178.654 175.900 0.149 0.000 1.143 194 Y CA 1.722 59.912 58.100 0.149 0.000 1.135 194 Y CB -0.336 38.276 38.460 0.255 0.000 0.980 194 Y HN 0.313 nan 8.280 nan 0.000 0.499 195 A N -0.887 122.052 122.820 0.198 0.000 1.972 195 A HA -0.160 4.160 4.320 0.000 0.000 0.219 195 A C 2.146 179.737 177.584 0.012 0.000 1.169 195 A CA 2.052 54.159 52.037 0.117 0.000 0.635 195 A CB -1.223 17.902 19.000 0.208 0.000 0.810 195 A HN 0.522 nan 8.150 nan 0.000 0.446 196 T N -0.368 114.191 114.554 0.008 0.000 2.867 196 T HA -0.133 4.217 4.350 0.000 0.000 0.268 196 T C 1.880 176.514 174.700 -0.110 0.000 1.057 196 T CA 1.537 63.610 62.100 -0.046 0.000 1.136 196 T CB -0.249 68.611 68.868 -0.014 0.000 0.874 196 T HN 0.566 nan 8.240 nan 0.000 0.466 197 M N 0.596 120.128 119.600 -0.113 0.000 2.099 197 M HA 0.016 4.496 4.480 0.000 0.000 0.262 197 M C 1.910 178.063 176.300 -0.245 0.000 1.067 197 M CA 1.556 56.762 55.300 -0.156 0.000 1.124 197 M CB -0.235 32.289 32.600 -0.126 0.000 1.353 197 M HN 0.184 nan 8.290 nan 0.000 0.410 198 L N -0.324 120.734 121.223 -0.274 0.000 2.191 198 L HA -0.197 4.143 4.340 0.000 0.000 0.212 198 L C 2.556 179.183 176.870 -0.405 0.000 1.103 198 L CA 1.068 55.797 54.840 -0.185 0.000 0.769 198 L CB -0.683 41.375 42.059 -0.002 0.000 0.908 198 L HN 0.371 nan 8.230 nan 0.000 0.438 199 R N 0.546 120.677 120.500 -0.615 0.000 2.096 199 R HA -0.144 4.196 4.340 0.000 0.000 0.235 199 R C 1.701 177.661 176.300 -0.566 0.000 1.127 199 R CA 1.550 57.074 56.100 -0.960 0.000 0.968 199 R CB -0.031 29.948 30.300 -0.535 0.000 0.861 199 R HN 0.308 nan 8.270 nan 0.000 0.440 200 N N -0.965 117.526 118.700 -0.348 0.000 2.412 200 N HA 0.123 4.863 4.740 0.000 0.000 0.184 200 N C 0.988 176.365 175.510 -0.223 0.000 1.101 200 N CA 0.433 53.348 53.050 -0.226 0.000 0.881 200 N CB 0.356 38.754 38.487 -0.149 0.000 0.969 200 N HN 0.212 nan 8.380 nan 0.000 0.459 201 I N -1.003 119.363 120.570 -0.340 0.000 2.512 201 I HA 0.046 4.216 4.170 0.000 0.000 0.247 201 I C -0.189 175.583 176.117 -0.574 0.000 1.094 201 I CA 0.533 61.528 61.300 -0.509 0.000 1.427 201 I CB 0.215 37.746 38.000 -0.781 0.000 1.149 201 I HN -0.096 nan 8.210 nan 0.000 0.438 202 F N 0.305 120.140 119.950 -0.192 0.000 2.440 202 F HA 0.228 4.755 4.527 0.000 0.000 0.328 202 F C 0.369 176.144 175.800 -0.043 0.000 1.070 202 F CA -0.936 57.019 58.000 -0.076 0.000 1.011 202 F CB 0.381 39.421 39.000 0.068 0.000 1.226 202 F HN -0.187 nan 8.300 nan 0.000 0.491 203 D N 1.288 121.850 120.400 0.270 0.000 2.517 203 D HA 0.119 4.759 4.640 0.000 0.000 0.220 203 D C 0.894 177.384 176.300 0.317 0.000 1.158 203 D CA 0.076 54.191 54.000 0.191 0.000 0.992 203 D CB -0.328 40.550 40.800 0.129 0.000 1.058 203 D HN 0.230 nan 8.370 nan 0.000 0.516 204 F N 1.777 121.754 119.950 0.044 0.000 2.236 204 F HA -0.153 4.374 4.527 0.000 0.000 0.302 204 F C 1.743 177.543 175.800 -0.000 0.000 1.073 204 F CA 0.829 58.837 58.000 0.012 0.000 1.336 204 F CB -0.872 38.135 39.000 0.011 0.000 1.040 204 F HN 0.449 nan 8.300 nan 0.000 0.507 205 N N -0.037 118.777 118.700 0.190 0.000 2.080 205 N HA -0.136 4.604 4.740 0.000 0.000 0.189 205 N C 2.113 177.658 175.510 0.058 0.000 1.036 205 N CA 1.226 54.334 53.050 0.096 0.000 0.846 205 N CB -0.389 38.142 38.487 0.072 0.000 1.015 205 N HN 0.191 nan 8.380 nan 0.000 0.423 206 A N 1.415 124.272 122.820 0.062 0.000 1.908 206 A HA -0.118 4.202 4.320 0.000 0.000 0.218 206 A C 2.140 179.725 177.584 0.001 0.000 1.181 206 A CA 1.187 53.242 52.037 0.031 0.000 0.627 206 A CB -0.868 18.156 19.000 0.039 0.000 0.818 206 A HN 0.199 nan 8.150 nan 0.000 0.445 207 L N -1.069 120.153 121.223 -0.002 0.000 2.141 207 L HA -0.144 4.196 4.340 0.000 0.000 0.209 207 L C 2.601 179.412 176.870 -0.098 0.000 1.094 207 L CA 1.317 56.108 54.840 -0.082 0.000 0.763 207 L CB -0.540 41.422 42.059 -0.162 0.000 0.908 207 L HN 0.270 nan 8.230 nan 0.000 0.437 208 K N 0.864 121.224 120.400 -0.067 0.000 2.103 208 K HA -0.140 4.180 4.320 0.000 0.000 0.204 208 K C 1.884 178.461 176.600 -0.039 0.000 1.052 208 K CA 1.333 57.584 56.287 -0.060 0.000 0.945 208 K CB 0.069 32.553 32.500 -0.027 0.000 0.722 208 K HN 0.427 nan 8.250 nan 0.000 0.443 209 E N 0.744 120.931 120.200 -0.023 0.000 2.072 209 E HA -0.138 4.212 4.350 0.000 0.000 0.191 209 E C 2.140 178.723 176.600 -0.028 0.000 0.985 209 E CA 0.603 56.992 56.400 -0.018 0.000 0.801 209 E CB -0.051 29.644 29.700 -0.008 0.000 0.750 209 E HN 0.168 nan 8.360 nan 0.000 0.452 210 L N 0.718 121.917 121.223 -0.040 0.000 1.989 210 L HA -0.208 4.132 4.340 0.000 0.000 0.211 210 L C 2.290 179.129 176.870 -0.052 0.000 1.071 210 L CA 1.382 56.192 54.840 -0.050 0.000 0.749 210 L CB -0.149 41.866 42.059 -0.074 0.000 0.890 210 L HN 0.226 nan 8.230 nan 0.000 0.431 211 L N -1.647 119.538 121.223 -0.063 0.000 2.313 211 L HA -0.095 4.245 4.340 0.000 0.000 0.214 211 L C 2.145 178.992 176.870 -0.038 0.000 1.119 211 L CA 0.607 55.413 54.840 -0.056 0.000 0.809 211 L CB -0.084 41.928 42.059 -0.078 0.000 0.933 211 L HN 0.219 nan 8.230 nan 0.000 0.449 212 S N -1.043 114.636 115.700 -0.035 0.000 2.641 212 S HA 0.174 4.644 4.470 0.000 0.000 0.239 212 S C 1.199 175.787 174.600 -0.019 0.000 1.081 212 S CA 0.165 58.350 58.200 -0.025 0.000 0.904 212 S CB 0.028 63.214 63.200 -0.024 0.000 0.803 212 S HN 0.374 nan 8.310 nan 0.000 0.510 213 G N 2.732 111.521 108.800 -0.019 0.000 2.720 213 G HA2 0.193 4.153 3.960 0.000 0.000 0.237 213 G HA3 0.193 4.153 3.960 0.000 0.000 0.237 213 G C -1.717 173.175 174.900 -0.014 0.000 1.239 213 G CA -0.677 44.415 45.100 -0.014 0.000 0.847 213 G HN 0.101 nan 8.290 nan 0.000 0.593 214 P HA -0.235 nan 4.420 nan 0.000 0.218 214 P C 1.577 178.869 177.300 -0.013 0.000 1.150 214 P CA 1.835 64.928 63.100 -0.011 0.000 0.841 214 P CB -0.043 31.651 31.700 -0.009 0.000 0.784 215 N N -0.796 117.896 118.700 -0.014 0.000 2.331 215 N HA -0.161 4.579 4.740 0.000 0.000 0.180 215 N C 0.619 176.118 175.510 -0.018 0.000 1.019 215 N CA 0.122 53.163 53.050 -0.015 0.000 0.881 215 N CB -0.757 37.721 38.487 -0.015 0.000 0.972 215 N HN -0.135 nan 8.380 nan 0.000 0.435 216 R N 0.013 120.501 120.500 -0.019 0.000 3.036 216 R HA -0.204 4.136 4.340 0.000 0.000 0.186 216 R C -0.918 175.372 176.300 -0.017 0.000 0.923 216 R CA -0.045 56.044 56.100 -0.020 0.000 0.922 216 R CB -0.688 29.602 30.300 -0.017 0.000 2.283 216 R HN 0.472 nan 8.270 nan 0.000 0.400 217 L N 5.316 126.527 121.223 -0.020 0.000 2.530 217 L HA 0.060 4.400 4.340 0.000 0.000 0.273 217 L C 0.009 176.887 176.870 0.013 0.000 1.141 217 L CA 0.868 55.702 54.840 -0.011 0.000 0.905 217 L CB 0.454 42.491 42.059 -0.037 0.000 1.202 217 L HN 0.390 nan 8.230 nan 0.000 0.473 218 K N 7.394 127.811 120.400 0.028 0.000 2.219 218 K HA 0.299 4.619 4.320 0.000 0.000 0.280 218 K C -0.121 176.570 176.600 0.152 0.000 1.104 218 K CA -0.092 56.230 56.287 0.058 0.000 0.925 218 K CB 0.075 32.571 32.500 -0.007 0.000 1.261 218 K HN 0.653 nan 8.250 nan 0.000 0.445 219 I N -0.974 119.693 120.570 0.162 0.000 2.918 219 I HA 0.579 4.749 4.170 0.000 0.000 0.316 219 I C -0.342 175.866 176.117 0.151 0.000 1.001 219 I CA -1.076 60.353 61.300 0.215 0.000 1.142 219 I CB 1.374 39.511 38.000 0.228 0.000 1.356 219 I HN 0.296 nan 8.210 nan 0.000 0.524 220 R N 3.888 124.414 120.500 0.043 0.000 2.531 220 R HA 0.547 4.887 4.340 0.000 0.000 0.293 220 R C -1.832 174.411 176.300 -0.095 0.000 1.124 220 R CA -0.338 55.699 56.100 -0.105 0.000 0.945 220 R CB 0.985 31.055 30.300 -0.384 0.000 1.195 220 R HN 0.650 nan 8.270 nan 0.000 0.433 221 I N 3.189 123.744 120.570 -0.024 0.000 2.382 221 I HA 0.287 4.458 4.170 0.000 0.000 0.286 221 I C -0.574 175.544 176.117 0.002 0.000 1.002 221 I CA -0.697 60.602 61.300 -0.001 0.000 1.135 221 I CB 1.611 39.702 38.000 0.152 0.000 1.288 221 I HN 0.589 nan 8.210 nan 0.000 0.448 222 D N 5.589 125.948 120.400 -0.069 0.000 2.329 222 D HA 0.459 5.099 4.640 0.000 0.000 0.232 222 D C 0.401 176.731 176.300 0.050 0.000 1.088 222 D CA -0.283 53.686 54.000 -0.052 0.000 0.835 222 D CB 2.027 42.753 40.800 -0.123 0.000 1.078 222 D HN 0.629 nan 8.370 nan 0.000 0.495 223 A N 4.250 127.137 122.820 0.112 0.000 2.415 223 A HA 0.151 4.471 4.320 0.000 0.000 0.248 223 A C 1.347 178.992 177.584 0.100 0.000 1.299 223 A CA -0.196 51.974 52.037 0.221 0.000 0.899 223 A CB -0.668 18.450 19.000 0.196 0.000 0.997 223 A HN 0.808 nan 8.150 nan 0.000 0.506 224 M N -0.877 118.693 119.600 -0.052 0.000 2.276 224 M HA -0.336 4.144 4.480 0.000 0.000 0.196 224 M C 0.270 176.546 176.300 -0.041 0.000 0.355 224 M CA 1.449 56.657 55.300 -0.153 0.000 0.399 224 M CB -2.157 30.452 32.600 0.014 0.000 1.272 224 M HN 0.803 nan 8.290 nan 0.000 0.906 225 H N -4.129 115.036 119.070 0.160 0.000 2.936 225 H HA -0.059 4.497 4.556 0.000 0.000 0.276 225 H C 0.907 176.337 175.328 0.171 0.000 1.216 225 H CA 0.461 56.590 56.048 0.135 0.000 1.132 225 H CB -1.867 27.958 29.762 0.105 0.000 1.303 225 H HN 0.783 nan 8.280 nan 0.000 0.370 226 G N -0.796 108.199 108.800 0.325 0.000 2.795 226 G HA2 0.394 4.354 3.960 0.000 0.000 0.267 226 G HA3 0.394 4.354 3.960 0.000 0.000 0.267 226 G C 0.893 175.905 174.900 0.188 0.000 1.362 226 G CA -0.158 45.160 45.100 0.363 0.000 1.048 226 G HN 0.124 nan 8.290 nan 0.000 0.547 227 V N -0.509 119.504 119.914 0.165 0.000 2.469 227 V HA -0.139 3.982 4.120 0.000 0.000 0.251 227 V C 2.823 178.976 176.094 0.099 0.000 1.064 227 V CA 2.085 64.446 62.300 0.102 0.000 1.066 227 V CB 0.046 31.895 31.823 0.043 0.000 0.667 227 V HN 0.385 nan 8.190 nan 0.000 0.461 228 V N 0.357 120.264 119.914 -0.011 0.000 3.141 228 V HA 0.017 4.137 4.120 0.000 0.000 0.265 228 V C 2.281 178.437 176.094 0.103 0.000 1.126 228 V CA 1.600 63.848 62.300 -0.087 0.000 1.141 228 V CB -0.462 31.107 31.823 -0.423 0.000 0.743 228 V HN 0.589 nan 8.190 nan 0.000 0.492 229 G N 0.682 109.557 108.800 0.124 0.000 2.476 229 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 229 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 229 G C -0.169 174.791 174.900 0.100 0.000 1.164 229 G CA 1.190 46.358 45.100 0.114 0.000 0.768 229 G HN 0.523 nan 8.290 nan 0.000 0.560 230 P HA -0.135 nan 4.420 nan 0.000 0.216 230 P C 1.167 178.416 177.300 -0.086 0.000 1.153 230 P CA 1.086 64.159 63.100 -0.045 0.000 0.858 230 P CB -0.150 31.456 31.700 -0.157 0.000 0.789 231 Y N -1.631 118.655 120.300 -0.023 0.000 2.314 231 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 231 Y C 2.384 178.294 175.900 0.017 0.000 1.129 231 Y CA 0.692 58.792 58.100 -0.000 0.000 1.201 231 Y CB -1.420 36.999 38.460 -0.069 0.000 0.999 231 Y HN -0.232 nan 8.280 nan 0.000 0.541 232 V N 0.077 120.080 119.914 0.148 0.000 2.307 232 V HA -0.278 3.843 4.120 0.000 0.000 0.245 232 V C 2.263 178.399 176.094 0.070 0.000 1.045 232 V CA 1.820 64.187 62.300 0.112 0.000 1.024 232 V CB -0.442 31.462 31.823 0.134 0.000 0.651 232 V HN 0.308 nan 8.190 nan 0.000 0.449 233 K N -0.213 120.219 120.400 0.054 0.000 1.991 233 K HA -0.253 4.067 4.320 0.000 0.000 0.212 233 K C 2.298 178.904 176.600 0.010 0.000 1.049 233 K CA 1.966 58.269 56.287 0.026 0.000 0.932 233 K CB -0.226 32.284 32.500 0.017 0.000 0.717 233 K HN 0.227 nan 8.250 nan 0.000 0.441 234 K N 0.563 120.964 120.400 0.001 0.000 2.002 234 K HA -0.095 4.225 4.320 0.000 0.000 0.209 234 K C 1.987 178.596 176.600 0.015 0.000 1.048 234 K CA 1.542 57.827 56.287 -0.003 0.000 0.930 234 K CB -0.076 32.406 32.500 -0.031 0.000 0.714 234 K HN 0.099 nan 8.250 nan 0.000 0.438 235 I N -0.114 120.480 120.570 0.041 0.000 2.206 235 I HA -0.202 3.968 4.170 0.000 0.000 0.239 235 I C 2.020 178.083 176.117 -0.090 0.000 1.078 235 I CA 0.978 62.282 61.300 0.007 0.000 1.367 235 I CB -0.171 37.880 38.000 0.085 0.000 1.078 235 I HN 0.043 nan 8.210 nan 0.000 0.413 236 L N -0.273 120.918 121.223 -0.053 0.000 2.131 236 L HA -0.148 4.192 4.340 0.000 0.000 0.206 236 L C 2.473 179.307 176.870 -0.060 0.000 1.087 236 L CA 0.976 55.766 54.840 -0.083 0.000 0.767 236 L CB -0.371 41.676 42.059 -0.019 0.000 0.917 236 L HN 0.411 nan 8.230 nan 0.000 0.441 237 C N -0.546 118.740 119.300 -0.023 0.000 2.739 237 C HA -0.040 4.420 4.460 0.000 0.000 0.285 237 C C 2.637 177.613 174.990 -0.023 0.000 1.301 237 C CA 0.061 59.069 59.018 -0.016 0.000 1.700 237 C CB -0.542 27.199 27.740 0.003 0.000 2.147 237 C HN 0.457 nan 8.230 nan 0.000 0.510 238 E N 0.859 121.049 120.200 -0.016 0.000 2.038 238 E HA -0.267 4.083 4.350 0.000 0.000 0.195 238 E C 2.059 178.649 176.600 -0.018 0.000 1.000 238 E CA 1.663 58.056 56.400 -0.012 0.000 0.803 238 E CB -0.196 29.501 29.700 -0.005 0.000 0.750 238 E HN 0.676 nan 8.360 nan 0.000 0.448 239 E N 0.598 120.781 120.200 -0.027 0.000 2.042 239 E HA -0.080 4.270 4.350 0.000 0.000 0.189 239 E C 2.047 178.599 176.600 -0.080 0.000 0.974 239 E CA 0.392 56.775 56.400 -0.029 0.000 0.806 239 E CB 0.092 29.790 29.700 -0.003 0.000 0.769 239 E HN 0.133 nan 8.360 nan 0.000 0.451 240 L N -0.446 120.682 121.223 -0.158 0.000 2.478 240 L HA 0.150 4.490 4.340 0.000 0.000 0.223 240 L C 1.542 178.352 176.870 -0.100 0.000 1.140 240 L CA 0.652 55.383 54.840 -0.182 0.000 0.842 240 L CB -0.099 41.788 42.059 -0.287 0.000 0.953 240 L HN 0.564 nan 8.230 nan 0.000 0.452 241 G N -0.057 108.703 108.800 -0.067 0.000 2.157 241 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 241 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 241 G C 0.404 175.284 174.900 -0.033 0.000 0.979 241 G CA -0.026 45.049 45.100 -0.041 0.000 0.650 241 G HN 0.510 nan 8.290 nan 0.000 0.529 242 A N 0.590 123.387 122.820 -0.038 0.000 2.462 242 A HA 0.629 4.949 4.320 0.000 0.000 0.243 242 A C -1.126 176.456 177.584 -0.003 0.000 1.076 242 A CA -0.484 51.542 52.037 -0.019 0.000 0.773 242 A CB 0.074 19.066 19.000 -0.014 0.000 1.010 242 A HN 0.196 nan 8.150 nan 0.000 0.493 243 P HA 0.038 nan 4.420 nan 0.000 0.266 243 P C 0.941 178.251 177.300 0.017 0.000 1.186 243 P CA 0.931 64.038 63.100 0.011 0.000 0.767 243 P CB 0.591 32.301 31.700 0.016 0.000 0.820 244 A N 3.312 126.141 122.820 0.015 0.000 2.032 244 A HA -0.239 4.081 4.320 0.000 0.000 0.221 244 A C 1.672 179.272 177.584 0.026 0.000 1.165 244 A CA 1.787 53.835 52.037 0.018 0.000 0.645 244 A CB -1.008 18.001 19.000 0.015 0.000 0.807 244 A HN 0.520 nan 8.150 nan 0.000 0.453 245 N N -0.083 118.635 118.700 0.029 0.000 2.521 245 N HA 0.014 4.754 4.740 0.000 0.000 0.188 245 N C 1.400 176.937 175.510 0.046 0.000 1.146 245 N CA 0.952 54.024 53.050 0.037 0.000 0.893 245 N CB -0.116 38.395 38.487 0.040 0.000 0.975 245 N HN 0.427 nan 8.380 nan 0.000 0.451 246 S N -0.159 115.569 115.700 0.046 0.000 2.446 246 S HA 0.140 4.610 4.470 0.000 0.000 0.225 246 S C 0.941 175.566 174.600 0.041 0.000 1.016 246 S CA 0.053 58.284 58.200 0.052 0.000 0.943 246 S CB 0.187 63.420 63.200 0.054 0.000 0.786 246 S HN 0.384 nan 8.310 nan 0.000 0.508 247 A N 2.461 125.306 122.820 0.041 0.000 2.621 247 A HA 0.561 4.881 4.320 0.000 0.000 0.329 247 A C 0.001 177.605 177.584 0.034 0.000 1.458 247 A CA -0.521 51.545 52.037 0.049 0.000 1.052 247 A CB -0.089 18.944 19.000 0.056 0.000 1.142 247 A HN 0.142 nan 8.150 nan 0.000 0.523 248 V N 2.597 122.519 119.914 0.014 0.000 2.686 248 V HA 0.206 4.326 4.120 0.000 0.000 0.295 248 V C 0.667 176.748 176.094 -0.022 0.000 1.057 248 V CA -0.918 61.376 62.300 -0.010 0.000 1.012 248 V CB 0.563 32.357 31.823 -0.048 0.000 1.006 248 V HN 0.913 nan 8.190 nan 0.000 0.477 249 N N 1.222 119.901 118.700 -0.035 0.000 2.716 249 N HA -0.195 4.545 4.740 0.000 0.000 0.250 249 N C 0.339 175.848 175.510 -0.002 0.000 1.033 249 N CA 1.002 53.991 53.050 -0.101 0.000 0.727 249 N CB -1.111 37.121 38.487 -0.424 0.000 0.950 249 N HN 0.853 nan 8.380 nan 0.000 0.541 250 C N 0.437 119.773 119.300 0.060 0.000 2.435 250 C HA 0.270 4.730 4.460 0.000 0.000 0.326 250 C C 0.919 175.958 174.990 0.082 0.000 1.328 250 C CA -0.302 58.763 59.018 0.077 0.000 1.741 250 C CB -0.687 27.094 27.740 0.069 0.000 1.998 250 C HN 0.180 nan 8.230 nan 0.000 0.585 251 V N 2.233 122.210 119.914 0.106 0.000 2.349 251 V HA 0.269 4.389 4.120 0.000 0.000 0.284 251 V C -2.435 173.706 176.094 0.079 0.000 1.014 251 V CA -1.566 60.780 62.300 0.077 0.000 0.826 251 V CB 1.249 33.110 31.823 0.063 0.000 1.009 251 V HN 0.143 nan 8.190 nan 0.000 0.431 252 P HA 0.071 nan 4.420 nan 0.000 0.255 252 P C -0.637 176.628 177.300 -0.057 0.000 1.173 252 P CA 0.639 63.742 63.100 0.004 0.000 0.780 252 P CB 0.152 31.850 31.700 -0.003 0.000 0.758 253 L N 3.334 124.491 121.223 -0.109 0.000 2.307 253 L HA 0.268 4.608 4.340 0.000 0.000 0.284 253 L C 1.618 178.304 176.870 -0.305 0.000 1.023 253 L CA -0.573 54.172 54.840 -0.159 0.000 0.810 253 L CB 1.451 43.415 42.059 -0.159 0.000 1.231 253 L HN 0.338 nan 8.230 nan 0.000 0.423 254 E N 1.190 121.274 120.200 -0.193 0.000 2.219 254 E HA -0.235 4.115 4.350 0.000 0.000 0.198 254 E C 0.383 176.888 176.600 -0.158 0.000 0.998 254 E CA 1.599 57.906 56.400 -0.155 0.000 0.818 254 E CB 0.119 29.858 29.700 0.065 0.000 0.741 254 E HN 0.711 nan 8.360 nan 0.000 0.477 255 D N -1.156 119.175 120.400 -0.115 0.000 2.395 255 D HA -0.044 4.596 4.640 0.000 0.000 0.213 255 D C -0.054 176.363 176.300 0.194 0.000 1.110 255 D CA -0.485 53.545 54.000 0.050 0.000 0.835 255 D CB -0.507 40.312 40.800 0.032 0.000 0.965 255 D HN 0.091 nan 8.370 nan 0.000 0.505 256 F N 0.889 120.887 119.950 0.080 0.000 3.100 256 F HA -0.137 4.390 4.527 0.000 0.000 0.284 256 F C 1.476 177.368 175.800 0.154 0.000 0.875 256 F CA 0.690 58.779 58.000 0.148 0.000 1.039 256 F CB -1.825 37.264 39.000 0.148 0.000 1.111 256 F HN 0.337 nan 8.300 nan 0.000 0.575 257 G N -0.638 108.161 108.800 -0.001 0.000 2.272 257 G HA2 0.180 4.140 3.960 0.000 0.000 0.280 257 G HA3 0.180 4.140 3.960 0.000 0.000 0.280 257 G C 1.096 176.037 174.900 0.068 0.000 1.067 257 G CA 0.765 45.760 45.100 -0.176 0.000 0.902 257 G HN 2.167 nan 8.290 nan 0.000 0.500 258 G N -0.963 107.914 108.800 0.127 0.000 2.283 258 G HA2 -0.126 3.835 3.960 0.000 0.000 0.280 258 G HA3 -0.126 3.835 3.960 0.000 0.000 0.280 258 G C 0.164 175.217 174.900 0.257 0.000 1.029 258 G CA 1.455 46.649 45.100 0.156 0.000 0.840 258 G HN 2.118 nan 8.290 nan 0.000 0.505 259 H N -0.779 118.404 119.070 0.189 0.000 2.980 259 H HA 0.397 4.954 4.556 0.000 0.000 0.367 259 H C -0.600 174.799 175.328 0.119 0.000 1.206 259 H CA -0.736 55.424 56.048 0.186 0.000 1.126 259 H CB 1.133 31.021 29.762 0.209 0.000 1.838 259 H HN 0.288 nan 8.280 nan 0.000 0.552 260 H N 3.930 122.739 119.070 -0.434 0.000 2.975 260 H HA 0.063 4.619 4.556 0.000 0.000 0.303 260 H C -1.892 173.252 175.328 -0.307 0.000 1.023 260 H CA -1.269 54.440 56.048 -0.566 0.000 1.473 260 H CB 1.012 29.998 29.762 -1.293 0.000 1.498 260 H HN 0.297 nan 8.280 nan 0.000 0.549 261 P HA 0.038 nan 4.420 nan 0.000 0.220 261 P C -0.614 176.646 177.300 -0.067 0.000 1.806 261 P CA -0.060 62.990 63.100 -0.084 0.000 0.976 261 P CB -0.094 31.439 31.700 -0.278 0.000 1.952 262 D N 2.869 123.227 120.400 -0.070 0.000 2.440 262 D HA 0.187 4.827 4.640 0.000 0.000 0.239 262 D C -2.122 174.147 176.300 -0.050 0.000 1.084 262 D CA -2.515 51.456 54.000 -0.048 0.000 0.843 262 D CB 1.862 42.622 40.800 -0.067 0.000 1.097 262 D HN 0.136 nan 8.370 nan 0.000 0.531 263 P HA 0.041 nan 4.420 nan 0.000 0.252 263 P C -0.939 175.919 177.300 -0.737 0.000 1.635 263 P CA -0.172 62.747 63.100 -0.301 0.000 1.206 263 P CB -0.384 31.187 31.700 -0.215 0.000 1.911 264 N N 0.733 119.162 118.700 -0.452 0.000 2.416 264 N HA 0.166 4.906 4.740 0.000 0.000 0.276 264 N C 0.747 176.135 175.510 -0.204 0.000 1.261 264 N CA -1.081 51.666 53.050 -0.505 0.000 0.790 264 N CB 0.365 38.654 38.487 -0.330 0.000 1.554 264 N HN -0.165 nan 8.380 nan 0.000 0.481 265 L N -0.446 120.667 121.223 -0.184 0.000 2.137 265 L HA -0.226 4.114 4.340 0.000 0.000 0.213 265 L C 1.567 178.337 176.870 -0.167 0.000 1.085 265 L CA 1.953 56.680 54.840 -0.189 0.000 0.760 265 L CB -0.714 41.154 42.059 -0.319 0.000 0.893 265 L HN 0.730 nan 8.230 nan 0.000 0.434 266 T N -2.263 112.172 114.554 -0.198 0.000 2.770 266 T HA -0.125 4.225 4.350 0.000 0.000 0.258 266 T C 1.600 176.131 174.700 -0.282 0.000 1.039 266 T CA 1.101 63.031 62.100 -0.284 0.000 1.143 266 T CB -0.301 68.322 68.868 -0.409 0.000 0.866 266 T HN 0.163 nan 8.240 nan 0.000 0.428 267 Y N 1.232 121.489 120.300 -0.071 0.000 2.420 267 Y HA 0.427 4.978 4.550 0.000 0.000 0.292 267 Y C 2.145 178.126 175.900 0.136 0.000 1.119 267 Y CA -0.159 57.965 58.100 0.040 0.000 1.229 267 Y CB -0.089 38.375 38.460 0.007 0.000 1.026 267 Y HN 0.174 nan 8.280 nan 0.000 0.554 268 A N -0.410 122.490 122.820 0.133 0.000 3.012 268 A HA 0.596 4.916 4.320 0.000 0.000 0.295 268 A C 1.858 179.430 177.584 -0.020 0.000 1.338 268 A CA 0.484 52.537 52.037 0.027 0.000 0.981 268 A CB -0.943 18.028 19.000 -0.049 0.000 1.091 268 A HN 0.282 nan 8.150 nan 0.000 0.602 269 A N 0.543 123.365 122.820 0.003 0.000 1.877 269 A HA -0.190 4.130 4.320 0.000 0.000 0.216 269 A C 1.590 179.156 177.584 -0.031 0.000 1.186 269 A CA 2.076 54.097 52.037 -0.027 0.000 0.620 269 A CB -0.545 18.441 19.000 -0.022 0.000 0.822 269 A HN 0.550 nan 8.150 nan 0.000 0.443 270 D N -0.427 119.956 120.400 -0.028 0.000 2.133 270 D HA -0.182 4.458 4.640 0.000 0.000 0.195 270 D C 1.739 178.004 176.300 -0.059 0.000 0.997 270 D CA 1.447 55.424 54.000 -0.039 0.000 0.840 270 D CB -0.242 40.528 40.800 -0.051 0.000 0.947 270 D HN 0.379 nan 8.370 nan 0.000 0.452 271 L N 0.421 121.595 121.223 -0.081 0.000 2.056 271 L HA -0.090 4.250 4.340 0.000 0.000 0.207 271 L C 1.982 178.796 176.870 -0.093 0.000 1.078 271 L CA 1.281 56.055 54.840 -0.111 0.000 0.749 271 L CB -0.350 41.626 42.059 -0.138 0.000 0.901 271 L HN -0.031 nan 8.230 nan 0.000 0.433 272 V N -0.042 119.832 119.914 -0.067 0.000 2.343 272 V HA -0.222 3.898 4.120 0.000 0.000 0.247 272 V C 2.660 178.741 176.094 -0.022 0.000 1.051 272 V CA 1.803 64.077 62.300 -0.043 0.000 1.036 272 V CB -0.766 31.032 31.823 -0.042 0.000 0.654 272 V HN 0.448 nan 8.190 nan 0.000 0.451 273 E N 0.167 120.355 120.200 -0.021 0.000 2.072 273 E HA -0.146 4.204 4.350 0.000 0.000 0.191 273 E C 2.345 178.949 176.600 0.007 0.000 0.985 273 E CA 1.700 58.099 56.400 -0.002 0.000 0.801 273 E CB -0.744 28.953 29.700 -0.005 0.000 0.750 273 E HN 0.593 nan 8.360 nan 0.000 0.452 274 T N 1.570 116.115 114.554 -0.015 0.000 2.759 274 T HA -0.120 4.230 4.350 0.000 0.000 0.269 274 T C 1.761 176.470 174.700 0.015 0.000 1.042 274 T CA 1.079 63.173 62.100 -0.010 0.000 1.140 274 T CB -0.040 68.777 68.868 -0.086 0.000 0.864 274 T HN 0.060 nan 8.240 nan 0.000 0.455 275 M N 0.866 120.453 119.600 -0.021 0.000 2.319 275 M HA 0.085 4.565 4.480 0.000 0.000 0.265 275 M C 2.031 178.372 176.300 0.069 0.000 1.068 275 M CA 1.127 56.432 55.300 0.009 0.000 1.118 275 M CB -0.798 31.777 32.600 -0.041 0.000 1.395 275 M HN 0.248 nan 8.290 nan 0.000 0.435 276 K N 0.551 121.002 120.400 0.085 0.000 2.103 276 K HA -0.135 4.185 4.320 0.000 0.000 0.207 276 K C 2.111 178.836 176.600 0.208 0.000 1.048 276 K CA 1.854 58.227 56.287 0.143 0.000 0.930 276 K CB -0.316 32.241 32.500 0.095 0.000 0.716 276 K HN 0.415 nan 8.250 nan 0.000 0.444 277 S N -0.526 115.255 115.700 0.137 0.000 2.402 277 S HA -0.143 4.327 4.470 0.000 0.000 0.233 277 S C 1.722 176.396 174.600 0.123 0.000 1.030 277 S CA 1.480 59.755 58.200 0.125 0.000 1.003 277 S CB -0.353 62.894 63.200 0.078 0.000 0.813 277 S HN 0.526 nan 8.310 nan 0.000 0.477 278 G N 1.463 110.239 108.800 -0.040 0.000 2.278 278 G HA2 -0.283 3.677 3.960 0.000 0.000 0.210 278 G HA3 -0.283 3.677 3.960 0.000 0.000 0.210 278 G C 0.802 175.555 174.900 -0.245 0.000 1.000 278 G CA 0.489 45.370 45.100 -0.364 0.000 0.635 278 G HN 0.673 nan 8.290 nan 0.000 0.495 279 E N 0.408 120.503 120.200 -0.173 0.000 2.153 279 E HA -0.093 4.257 4.350 0.000 0.000 0.194 279 E C 0.642 177.000 176.600 -0.403 0.000 0.988 279 E CA 0.847 57.078 56.400 -0.283 0.000 0.811 279 E CB -0.360 29.145 29.700 -0.324 0.000 0.746 279 E HN 0.669 nan 8.360 nan 0.000 0.466 280 H N 0.813 119.835 119.070 -0.080 0.000 2.488 280 H HA 0.159 4.715 4.556 0.000 0.000 0.347 280 H C 0.109 175.398 175.328 -0.065 0.000 1.174 280 H CA -0.159 55.857 56.048 -0.054 0.000 1.307 280 H CB 1.328 31.063 29.762 -0.045 0.000 1.517 280 H HN 0.165 nan 8.280 nan 0.000 0.554 281 D N 0.643 121.104 120.400 0.101 0.000 2.454 281 D HA 0.027 4.667 4.640 0.000 0.000 0.214 281 D C -0.146 176.245 176.300 0.151 0.000 1.088 281 D CA 0.485 54.525 54.000 0.067 0.000 0.855 281 D CB 1.144 41.971 40.800 0.045 0.000 1.025 281 D HN 0.211 nan 8.370 nan 0.000 0.502 282 F N 0.783 120.724 119.950 -0.016 0.000 2.596 282 F HA 0.523 5.050 4.527 0.000 0.000 0.311 282 F C -1.025 174.726 175.800 -0.081 0.000 1.116 282 F CA -0.553 57.408 58.000 -0.066 0.000 0.957 282 F CB 2.284 41.244 39.000 -0.067 0.000 1.250 282 F HN -0.138 nan 8.300 nan 0.000 0.444 283 G N 2.458 110.734 108.800 -0.873 0.000 2.659 283 G HA2 0.855 4.815 3.960 0.000 0.000 0.296 283 G HA3 0.855 4.815 3.960 0.000 0.000 0.296 283 G C -2.258 172.141 174.900 -0.834 0.000 1.369 283 G CA -0.504 44.214 45.100 -0.636 0.000 0.937 283 G HN 1.214 nan 8.290 nan 0.000 0.485 284 A N -0.474 122.024 122.820 -0.536 0.000 2.566 284 A HA 0.966 5.287 4.320 0.000 0.000 0.297 284 A C -0.482 176.767 177.584 -0.559 0.000 1.059 284 A CA 0.089 51.794 52.037 -0.552 0.000 0.691 284 A CB 1.368 20.052 19.000 -0.527 0.000 1.282 284 A HN 2.284 nan 8.150 nan 0.000 0.401 285 A N 0.790 123.269 122.820 -0.568 0.000 2.384 285 A HA 0.999 5.319 4.320 0.000 0.000 0.312 285 A C -1.080 176.151 177.584 -0.589 0.000 1.113 285 A CA -0.494 51.257 52.037 -0.477 0.000 0.779 285 A CB 0.778 19.632 19.000 -0.244 0.000 1.307 285 A HN 1.036 nan 8.150 nan 0.000 0.436 286 F N 0.160 120.103 119.950 -0.012 0.000 2.620 286 F HA 0.443 4.970 4.527 0.000 0.000 0.320 286 F C 0.105 175.904 175.800 -0.001 0.000 1.069 286 F CA -0.724 57.282 58.000 0.010 0.000 0.953 286 F CB 1.689 40.705 39.000 0.027 0.000 1.322 286 F HN 0.696 nan 8.300 nan 0.000 0.479 287 D N 0.257 120.791 120.400 0.222 0.000 2.387 287 D HA 0.217 4.857 4.640 0.000 0.000 0.251 287 D C 1.310 177.656 176.300 0.077 0.000 1.141 287 D CA -0.226 53.836 54.000 0.104 0.000 0.987 287 D CB 1.049 41.899 40.800 0.084 0.000 1.116 287 D HN 0.635 nan 8.370 nan 0.000 0.491 288 G N 0.640 109.430 108.800 -0.017 0.000 2.597 288 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 288 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 288 G C 0.849 175.794 174.900 0.074 0.000 1.135 288 G CA 1.625 46.722 45.100 -0.005 0.000 0.759 288 G HN 0.783 nan 8.290 nan 0.000 0.595 289 D N -0.738 119.665 120.400 0.005 0.000 2.368 289 D HA 0.244 4.884 4.640 0.000 0.000 0.218 289 D C 1.543 177.782 176.300 -0.102 0.000 1.112 289 D CA 0.461 54.439 54.000 -0.037 0.000 0.834 289 D CB -0.531 40.238 40.800 -0.052 0.000 0.953 289 D HN 0.616 nan 8.370 nan 0.000 0.505 290 G N 2.348 111.104 108.800 -0.074 0.000 2.179 290 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 290 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 290 G C 0.492 175.353 174.900 -0.064 0.000 1.010 290 G CA 0.623 45.639 45.100 -0.139 0.000 0.736 290 G HN 0.574 nan 8.290 nan 0.000 0.513 291 D N -1.003 119.400 120.400 0.004 0.000 2.398 291 D HA 0.100 4.740 4.640 0.000 0.000 0.210 291 D C 0.825 177.203 176.300 0.129 0.000 1.094 291 D CA -0.062 53.956 54.000 0.029 0.000 0.839 291 D CB 0.303 41.067 40.800 -0.060 0.000 0.963 291 D HN 0.473 nan 8.370 nan 0.000 0.506 292 R N 0.609 121.221 120.500 0.187 0.000 2.750 292 R HA 0.414 4.754 4.340 0.000 0.000 0.281 292 R C -0.557 175.922 176.300 0.299 0.000 0.972 292 R CA -0.731 55.512 56.100 0.238 0.000 0.912 292 R CB 1.847 32.267 30.300 0.200 0.000 1.187 292 R HN 0.176 nan 8.270 nan 0.000 0.464 293 N N 2.525 121.409 118.700 0.306 0.000 2.329 293 N HA 0.257 4.998 4.740 0.000 0.000 0.282 293 N C -1.341 174.319 175.510 0.251 0.000 1.198 293 N CA -0.783 52.400 53.050 0.221 0.000 0.790 293 N CB 2.514 41.157 38.487 0.260 0.000 1.579 293 N HN 0.434 nan 8.380 nan 0.000 0.475 294 M N 2.474 122.092 119.600 0.030 0.000 2.078 294 M HA 0.396 4.876 4.480 0.000 0.000 0.320 294 M C -1.449 174.769 176.300 -0.137 0.000 0.969 294 M CA -0.790 54.560 55.300 0.083 0.000 0.929 294 M CB 0.715 33.275 32.600 -0.068 0.000 1.504 294 M HN 0.464 nan 8.290 nan 0.000 0.419 295 I N 6.177 126.627 120.570 -0.199 0.000 2.365 295 I HA 0.382 4.552 4.170 0.000 0.000 0.291 295 I C -0.603 175.229 176.117 -0.475 0.000 1.004 295 I CA -0.471 60.549 61.300 -0.467 0.000 1.311 295 I CB 1.147 38.799 38.000 -0.580 0.000 1.401 295 I HN 0.750 nan 8.210 nan 0.000 0.491 296 L N 5.309 126.186 121.223 -0.577 0.000 2.381 296 L HA 0.588 4.928 4.340 0.000 0.000 0.274 296 L C 0.648 177.313 176.870 -0.343 0.000 0.988 296 L CA -0.400 54.227 54.840 -0.355 0.000 0.824 296 L CB 2.077 43.986 42.059 -0.251 0.000 1.263 296 L HN 0.709 nan 8.230 nan 0.000 0.410 297 G N 1.809 110.574 108.800 -0.059 0.000 2.509 297 G HA2 0.230 4.190 3.960 0.000 0.000 0.269 297 G HA3 0.230 4.190 3.960 0.000 0.000 0.269 297 G C -0.620 174.305 174.900 0.042 0.000 1.416 297 G CA -0.557 44.560 45.100 0.029 0.000 1.052 297 G HN 0.524 nan 8.290 nan 0.000 0.542 298 K N -0.586 119.826 120.400 0.020 0.000 2.355 298 K HA 0.074 4.394 4.320 0.000 0.000 0.270 298 K C 0.227 176.869 176.600 0.070 0.000 1.003 298 K CA -0.099 56.164 56.287 -0.039 0.000 0.957 298 K CB 0.031 32.470 32.500 -0.101 0.000 0.939 298 K HN 0.687 nan 8.250 nan 0.000 0.482 299 H N 1.177 120.292 119.070 0.076 0.000 3.179 299 H HA -0.199 4.357 4.556 0.000 0.000 0.250 299 H C 0.808 176.193 175.328 0.095 0.000 1.142 299 H CA 1.337 57.434 56.048 0.081 0.000 1.165 299 H CB -1.385 28.424 29.762 0.078 0.000 1.253 299 H HN 1.056 nan 8.280 nan 0.000 0.325 300 G N -0.065 108.841 108.800 0.177 0.000 2.179 300 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 300 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 300 G C 0.170 175.182 174.900 0.188 0.000 0.990 300 G CA 0.018 45.200 45.100 0.137 0.000 0.646 300 G HN 0.459 nan 8.290 nan 0.000 0.517 301 F N 2.514 122.514 119.950 0.083 0.000 2.408 301 F HA 0.386 4.913 4.527 0.000 0.000 0.361 301 F C 0.675 176.525 175.800 0.084 0.000 1.108 301 F CA -0.862 57.195 58.000 0.094 0.000 0.982 301 F CB -0.311 38.725 39.000 0.061 0.000 0.980 301 F HN 0.173 nan 8.300 nan 0.000 0.557 302 F N 7.183 126.911 119.950 -0.369 0.000 2.538 302 F HA 0.248 4.775 4.527 0.000 0.000 0.382 302 F C -0.493 175.045 175.800 -0.436 0.000 1.069 302 F CA -0.398 57.415 58.000 -0.312 0.000 1.138 302 F CB 0.101 39.002 39.000 -0.164 0.000 1.068 302 F HN 0.090 nan 8.300 nan 0.000 0.556 303 V N 7.767 127.190 119.914 -0.818 0.000 2.339 303 V HA 0.033 4.153 4.120 0.000 0.000 0.261 303 V C 0.554 176.074 176.094 -0.957 0.000 1.058 303 V CA -0.880 61.002 62.300 -0.696 0.000 0.897 303 V CB 0.222 31.775 31.823 -0.450 0.000 1.052 303 V HN 0.750 nan 8.190 nan 0.000 0.480 304 N N 7.292 125.481 118.700 -0.850 0.000 2.292 304 N HA -0.019 4.721 4.740 0.000 0.000 0.258 304 N C -1.581 173.678 175.510 -0.419 0.000 1.261 304 N CA -0.764 51.923 53.050 -0.604 0.000 0.845 304 N CB 1.611 40.028 38.487 -0.117 0.000 1.064 304 N HN 0.254 nan 8.380 nan 0.000 0.471 305 P HA -0.082 nan 4.420 nan 0.000 0.220 305 P C 0.825 177.968 177.300 -0.262 0.000 1.144 305 P CA 1.132 64.019 63.100 -0.355 0.000 0.800 305 P CB 0.293 31.684 31.700 -0.515 0.000 0.772 306 S N -1.188 114.315 115.700 -0.328 0.000 2.406 306 S HA -0.073 4.397 4.470 0.000 0.000 0.224 306 S C 1.548 176.043 174.600 -0.175 0.000 1.030 306 S CA 0.956 58.966 58.200 -0.318 0.000 0.958 306 S CB -0.737 62.115 63.200 -0.580 0.000 0.811 306 S HN 0.171 nan 8.310 nan 0.000 0.489 307 D N 1.252 121.586 120.400 -0.109 0.000 2.117 307 D HA -0.038 4.602 4.640 0.000 0.000 0.198 307 D C 2.129 178.396 176.300 -0.056 0.000 0.982 307 D CA 0.850 54.849 54.000 -0.002 0.000 0.828 307 D CB -0.412 40.460 40.800 0.120 0.000 0.967 307 D HN 0.279 nan 8.370 nan 0.000 0.464 308 S N -0.076 115.619 115.700 -0.009 0.000 2.359 308 S HA -0.161 4.309 4.470 0.000 0.000 0.223 308 S C 2.165 176.767 174.600 0.003 0.000 1.039 308 S CA 1.819 60.104 58.200 0.142 0.000 1.042 308 S CB -0.323 63.002 63.200 0.210 0.000 0.915 308 S HN 0.102 nan 8.310 nan 0.000 0.439 309 V N 2.084 121.965 119.914 -0.055 0.000 2.407 309 V HA -0.088 4.032 4.120 0.000 0.000 0.248 309 V C 2.838 178.788 176.094 -0.241 0.000 1.055 309 V CA 1.696 63.928 62.300 -0.113 0.000 1.049 309 V CB -1.696 30.049 31.823 -0.131 0.000 0.662 309 V HN 0.604 nan 8.190 nan 0.000 0.455 310 A N -0.005 122.665 122.820 -0.250 0.000 1.929 310 A HA -0.065 4.256 4.320 0.000 0.000 0.216 310 A C 2.395 179.720 177.584 -0.432 0.000 1.176 310 A CA 1.750 53.594 52.037 -0.322 0.000 0.628 310 A CB -0.583 18.315 19.000 -0.169 0.000 0.816 310 A HN 0.333 nan 8.150 nan 0.000 0.444 311 V N 0.345 119.941 119.914 -0.530 0.000 2.270 311 V HA -0.264 3.856 4.120 0.000 0.000 0.245 311 V C 2.432 178.214 176.094 -0.520 0.000 1.043 311 V CA 2.050 63.962 62.300 -0.646 0.000 1.014 311 V CB -0.671 30.835 31.823 -0.529 0.000 0.645 311 V HN 0.575 nan 8.190 nan 0.000 0.447 312 I N 0.556 120.821 120.570 -0.508 0.000 2.163 312 I HA -0.287 3.883 4.170 0.000 0.000 0.243 312 I C 2.669 178.569 176.117 -0.361 0.000 1.085 312 I CA 1.714 62.746 61.300 -0.447 0.000 1.347 312 I CB -0.645 37.177 38.000 -0.297 0.000 1.044 312 I HN 0.305 nan 8.210 nan 0.000 0.408 313 A N 0.613 123.196 122.820 -0.396 0.000 1.972 313 A HA -0.126 4.194 4.320 0.000 0.000 0.219 313 A C 2.416 179.814 177.584 -0.310 0.000 1.169 313 A CA 1.749 53.507 52.037 -0.465 0.000 0.635 313 A CB -0.705 17.763 19.000 -0.886 0.000 0.810 313 A HN 0.464 nan 8.150 nan 0.000 0.446 314 A N -0.774 121.889 122.820 -0.262 0.000 2.209 314 A HA -0.000 4.320 4.320 0.000 0.000 0.212 314 A C 1.379 178.971 177.584 0.012 0.000 1.158 314 A CA 1.115 53.112 52.037 -0.066 0.000 0.742 314 A CB -0.227 18.786 19.000 0.023 0.000 0.790 314 A HN 0.582 nan 8.150 nan 0.000 0.472 315 N N -1.260 117.383 118.700 -0.096 0.000 2.143 315 N HA 0.130 4.870 4.740 0.000 0.000 0.229 315 N C 1.045 176.497 175.510 -0.098 0.000 1.294 315 N CA -0.089 52.923 53.050 -0.063 0.000 0.883 315 N CB 0.322 38.731 38.487 -0.130 0.000 1.148 315 N HN 0.430 nan 8.380 nan 0.000 0.511 316 I N 0.494 120.929 120.570 -0.226 0.000 2.462 316 I HA -0.285 3.885 4.170 0.000 0.000 0.259 316 I C 0.937 176.861 176.117 -0.322 0.000 1.156 316 I CA 1.553 62.619 61.300 -0.389 0.000 1.417 316 I CB -0.045 37.562 38.000 -0.655 0.000 1.088 316 I HN 0.024 nan 8.210 nan 0.000 0.442 317 F N -0.465 119.532 119.950 0.079 0.000 2.780 317 F HA -0.033 4.494 4.527 0.000 0.000 0.299 317 F C 2.314 178.174 175.800 0.100 0.000 1.146 317 F CA 0.209 58.279 58.000 0.117 0.000 1.428 317 F CB -0.048 39.000 39.000 0.079 0.000 1.115 317 F HN -0.037 nan 8.300 nan 0.000 0.583 318 S N 0.181 115.999 115.700 0.195 0.000 2.515 318 S HA 0.071 4.541 4.470 0.000 0.000 0.231 318 S C 0.776 175.459 174.600 0.138 0.000 0.987 318 S CA 0.501 58.779 58.200 0.130 0.000 0.936 318 S CB -0.258 62.977 63.200 0.057 0.000 0.766 318 S HN 0.149 nan 8.310 nan 0.000 0.528 319 I N 2.080 122.759 120.570 0.182 0.000 2.312 319 I HA 0.213 4.383 4.170 0.000 0.000 0.290 319 I C -1.854 174.335 176.117 0.120 0.000 1.008 319 I CA -2.469 58.930 61.300 0.164 0.000 1.226 319 I CB 1.840 39.980 38.000 0.233 0.000 1.371 319 I HN -0.114 nan 8.210 nan 0.000 0.468 320 P HA -0.285 nan 4.420 nan 0.000 0.217 320 P C 1.497 178.780 177.300 -0.029 0.000 1.158 320 P CA 1.604 64.713 63.100 0.015 0.000 0.887 320 P CB 0.011 31.701 31.700 -0.017 0.000 0.792 321 Y N -0.777 119.335 120.300 -0.312 0.000 2.128 321 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 321 Y C 2.065 177.717 175.900 -0.412 0.000 1.154 321 Y CA 1.602 59.436 58.100 -0.443 0.000 1.149 321 Y CB -1.145 36.886 38.460 -0.715 0.000 0.976 321 Y HN -0.115 nan 8.280 nan 0.000 0.505 322 F N 0.067 120.009 119.950 -0.013 0.000 2.234 322 F HA -0.207 4.320 4.527 0.000 0.000 0.299 322 F C 2.474 178.369 175.800 0.159 0.000 1.087 322 F CA 1.319 59.284 58.000 -0.058 0.000 1.340 322 F CB -0.389 38.509 39.000 -0.170 0.000 1.031 322 F HN 0.088 nan 8.300 nan 0.000 0.500 323 Q N -0.000 120.008 119.800 0.347 0.000 2.050 323 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 323 Q C 2.084 178.150 176.000 0.109 0.000 0.980 323 Q CA 1.645 57.627 55.803 0.299 0.000 0.840 323 Q CB -0.254 28.591 28.738 0.178 0.000 0.898 323 Q HN 0.512 nan 8.270 nan 0.000 0.424 324 Q N -0.953 118.846 119.800 -0.002 0.000 2.212 324 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 324 Q C 1.644 177.581 176.000 -0.106 0.000 0.950 324 Q CA 1.294 57.061 55.803 -0.059 0.000 0.863 324 Q CB 0.524 29.214 28.738 -0.080 0.000 0.944 324 Q HN 0.238 nan 8.270 nan 0.000 0.465 325 T N -0.636 113.791 114.554 -0.212 0.000 3.044 325 T HA 0.243 4.593 4.350 0.000 0.000 0.255 325 T C 0.556 175.214 174.700 -0.071 0.000 1.073 325 T CA 0.549 62.497 62.100 -0.254 0.000 1.125 325 T CB 0.273 68.721 68.868 -0.701 0.000 0.908 325 T HN 0.516 nan 8.240 nan 0.000 0.480 326 G N 0.937 109.782 108.800 0.074 0.000 2.716 326 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 326 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 326 G C -0.688 174.327 174.900 0.191 0.000 1.337 326 G CA -0.841 44.367 45.100 0.179 0.000 0.829 326 G HN 0.338 nan 8.290 nan 0.000 0.599 327 V N 2.355 122.374 119.914 0.175 0.000 2.311 327 V HA 0.449 4.569 4.120 0.000 0.000 0.275 327 V C 1.421 177.465 176.094 -0.083 0.000 1.022 327 V CA 0.213 62.514 62.300 0.002 0.000 0.830 327 V CB 1.140 32.850 31.823 -0.188 0.000 1.012 327 V HN 0.919 nan 8.190 nan 0.000 0.452 328 R N 3.136 123.606 120.500 -0.049 0.000 2.426 328 R HA 0.572 4.912 4.340 0.000 0.000 0.263 328 R C 0.441 176.708 176.300 -0.054 0.000 0.961 328 R CA 0.280 56.353 56.100 -0.045 0.000 1.086 328 R CB 0.582 30.892 30.300 0.016 0.000 1.186 328 R HN 0.760 nan 8.270 nan 0.000 0.537 329 G N 0.610 109.293 108.800 -0.195 0.000 2.277 329 G HA2 0.225 4.185 3.960 0.000 0.000 0.272 329 G HA3 0.225 4.185 3.960 0.000 0.000 0.272 329 G C -1.477 173.356 174.900 -0.113 0.000 1.692 329 G CA -0.959 44.078 45.100 -0.105 0.000 0.926 329 G HN 0.026 nan 8.290 nan 0.000 0.720 330 F N 0.580 120.564 119.950 0.056 0.000 2.483 330 F HA 0.937 5.464 4.527 0.000 0.000 0.329 330 F C 0.756 176.620 175.800 0.107 0.000 1.064 330 F CA -0.419 57.590 58.000 0.015 0.000 0.986 330 F CB 2.325 41.292 39.000 -0.055 0.000 1.218 330 F HN 1.105 nan 8.300 nan 0.000 0.484 331 A N 2.005 124.992 122.820 0.279 0.000 2.594 331 A HA 0.827 5.147 4.320 0.000 0.000 0.296 331 A C -1.241 176.454 177.584 0.185 0.000 1.061 331 A CA -0.980 51.226 52.037 0.283 0.000 0.689 331 A CB 1.927 21.170 19.000 0.405 0.000 1.280 331 A HN 0.893 nan 8.150 nan 0.000 0.406 332 R N -0.040 120.630 120.500 0.282 0.000 2.739 332 R HA 0.793 5.134 4.340 0.000 0.000 0.271 332 R C -0.272 176.163 176.300 0.224 0.000 1.010 332 R CA -0.112 56.137 56.100 0.248 0.000 0.897 332 R CB 1.433 31.764 30.300 0.051 0.000 1.236 332 R HN 1.032 nan 8.270 nan 0.000 0.466 333 S N 1.625 117.423 115.700 0.164 0.000 2.603 333 S HA 0.065 4.535 4.470 0.000 0.000 0.268 333 S C 1.170 175.671 174.600 -0.165 0.000 1.317 333 S CA -0.875 57.278 58.200 -0.079 0.000 1.012 333 S CB 1.055 64.203 63.200 -0.087 0.000 0.926 333 S HN 0.799 nan 8.310 nan 0.000 0.539 334 M N 1.118 120.538 119.600 -0.301 0.000 2.149 334 M HA -0.010 4.470 4.480 0.000 0.000 0.261 334 M C -1.259 174.825 176.300 -0.359 0.000 1.064 334 M CA 1.499 56.533 55.300 -0.444 0.000 1.102 334 M CB -2.380 29.677 32.600 -0.904 0.000 1.369 334 M HN 0.492 nan 8.290 nan 0.000 0.408 335 P HA -0.009 nan 4.420 nan 0.000 0.226 335 P C -0.111 177.071 177.300 -0.197 0.000 1.153 335 P CA 0.695 63.451 63.100 -0.573 0.000 0.777 335 P CB -0.315 30.599 31.700 -1.310 0.000 0.794 336 T N 0.259 114.709 114.554 -0.173 0.000 2.919 336 T HA 0.142 4.492 4.350 0.000 0.000 0.302 336 T C 0.716 175.294 174.700 -0.204 0.000 1.031 336 T CA -0.106 61.857 62.100 -0.228 0.000 1.127 336 T CB 0.168 68.931 68.868 -0.175 0.000 0.952 336 T HN -0.061 nan 8.240 nan 0.000 0.540 337 S N 1.433 116.893 115.700 -0.400 0.000 2.553 337 S HA 0.117 4.588 4.470 0.000 0.000 0.271 337 S C 1.719 176.288 174.600 -0.052 0.000 1.362 337 S CA 0.014 58.147 58.200 -0.113 0.000 1.010 337 S CB 0.180 63.303 63.200 -0.130 0.000 0.865 337 S HN 0.939 nan 8.310 nan 0.000 0.543 338 G N 0.010 108.823 108.800 0.023 0.000 3.088 338 G HA2 0.275 4.235 3.960 0.000 0.000 0.212 338 G HA3 0.275 4.235 3.960 0.000 0.000 0.212 338 G C 1.208 176.095 174.900 -0.022 0.000 1.173 338 G CA 0.388 45.480 45.100 -0.013 0.000 0.779 338 G HN 0.744 nan 8.290 nan 0.000 0.540 339 A N 0.771 123.594 122.820 0.006 0.000 1.940 339 A HA -0.043 4.277 4.320 0.000 0.000 0.219 339 A C 2.188 179.717 177.584 -0.090 0.000 1.176 339 A CA 1.483 53.535 52.037 0.026 0.000 0.631 339 A CB -0.266 18.782 19.000 0.079 0.000 0.814 339 A HN 0.493 nan 8.150 nan 0.000 0.446 340 L N 0.043 121.185 121.223 -0.135 0.000 2.275 340 L HA -0.082 4.258 4.340 0.000 0.000 0.215 340 L C 1.200 177.955 176.870 -0.192 0.000 1.119 340 L CA 2.386 57.091 54.840 -0.225 0.000 0.790 340 L CB -0.615 41.317 42.059 -0.211 0.000 0.919 340 L HN 0.382 nan 8.230 nan 0.000 0.443 341 D N -1.210 119.123 120.400 -0.111 0.000 2.162 341 D HA -0.069 4.571 4.640 0.000 0.000 0.203 341 D C 2.048 178.315 176.300 -0.056 0.000 0.967 341 D CA 0.557 54.518 54.000 -0.065 0.000 0.840 341 D CB -0.098 40.667 40.800 -0.058 0.000 0.972 341 D HN 0.125 nan 8.370 nan 0.000 0.482 342 R N 0.658 121.116 120.500 -0.069 0.000 2.096 342 R HA -0.022 4.318 4.340 0.000 0.000 0.235 342 R C 2.219 178.568 176.300 0.081 0.000 1.127 342 R CA 0.374 56.488 56.100 0.023 0.000 0.968 342 R CB -1.091 29.263 30.300 0.090 0.000 0.861 342 R HN 0.217 nan 8.270 nan 0.000 0.440 343 V N 1.116 120.881 119.914 -0.248 0.000 2.283 343 V HA -0.150 3.970 4.120 0.000 0.000 0.243 343 V C 2.513 178.599 176.094 -0.014 0.000 1.039 343 V CA 1.763 63.835 62.300 -0.380 0.000 1.016 343 V CB -0.923 30.491 31.823 -0.680 0.000 0.650 343 V HN 0.307 nan 8.190 nan 0.000 0.449 344 A N 0.349 123.161 122.820 -0.013 0.000 1.917 344 A HA -0.314 4.006 4.320 0.000 0.000 0.219 344 A C 1.973 179.652 177.584 0.159 0.000 1.182 344 A CA 2.507 54.682 52.037 0.230 0.000 0.633 344 A CB -1.017 18.136 19.000 0.254 0.000 0.819 344 A HN 0.722 nan 8.150 nan 0.000 0.448 345 N N -0.056 118.702 118.700 0.097 0.000 2.381 345 N HA 0.003 4.743 4.740 0.000 0.000 0.182 345 N C 1.577 177.151 175.510 0.106 0.000 1.025 345 N CA 0.695 53.793 53.050 0.080 0.000 0.888 345 N CB -0.206 38.312 38.487 0.052 0.000 0.965 345 N HN 0.516 nan 8.380 nan 0.000 0.438 346 A N 0.566 123.485 122.820 0.165 0.000 2.239 346 A HA -0.013 4.307 4.320 0.000 0.000 0.209 346 A C 1.109 178.781 177.584 0.146 0.000 1.171 346 A CA 0.835 52.977 52.037 0.175 0.000 0.768 346 A CB -0.329 18.847 19.000 0.294 0.000 0.790 346 A HN 0.350 nan 8.150 nan 0.000 0.478 347 T N -4.421 110.218 114.554 0.140 0.000 2.901 347 T HA 0.437 4.787 4.350 0.000 0.000 0.293 347 T C -0.115 174.625 174.700 0.067 0.000 1.084 347 T CA -0.808 61.361 62.100 0.116 0.000 1.008 347 T CB 1.298 70.264 68.868 0.163 0.000 1.170 347 T HN 0.088 nan 8.240 nan 0.000 0.509 348 K N 1.348 121.772 120.400 0.039 0.000 2.665 348 K HA 0.287 4.607 4.320 0.000 0.000 0.214 348 K C -0.148 176.439 176.600 -0.021 0.000 1.032 348 K CA 0.020 56.313 56.287 0.010 0.000 1.198 348 K CB -0.565 31.939 32.500 0.007 0.000 0.941 348 K HN 0.538 nan 8.250 nan 0.000 0.491 349 I N 1.601 122.147 120.570 -0.039 0.000 2.321 349 I HA 0.141 4.311 4.170 0.000 0.000 0.291 349 I C 0.326 176.349 176.117 -0.157 0.000 0.998 349 I CA -0.761 60.448 61.300 -0.153 0.000 1.227 349 I CB 1.445 39.239 38.000 -0.344 0.000 1.368 349 I HN 0.065 nan 8.210 nan 0.000 0.466 350 A N 6.930 129.635 122.820 -0.192 0.000 2.540 350 A HA 0.297 4.617 4.320 0.000 0.000 0.239 350 A C -0.598 176.760 177.584 -0.375 0.000 1.061 350 A CA 0.074 51.941 52.037 -0.284 0.000 0.758 350 A CB 0.187 18.979 19.000 -0.347 0.000 0.991 350 A HN 0.618 nan 8.150 nan 0.000 0.502 351 L N 2.776 123.770 121.223 -0.382 0.000 2.329 351 L HA 0.722 5.062 4.340 0.000 0.000 0.279 351 L C -1.464 175.133 176.870 -0.454 0.000 1.014 351 L CA -0.312 54.375 54.840 -0.256 0.000 0.814 351 L CB 1.322 43.357 42.059 -0.039 0.000 1.257 351 L HN 0.584 nan 8.230 nan 0.000 0.424 352 Y N 2.595 122.981 120.300 0.143 0.000 2.331 352 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 352 Y C -0.239 175.757 175.900 0.159 0.000 0.960 352 Y CA -0.682 57.518 58.100 0.167 0.000 1.130 352 Y CB 1.467 40.046 38.460 0.198 0.000 1.164 352 Y HN 0.566 nan 8.280 nan 0.000 0.458 353 E N 2.794 123.165 120.200 0.286 0.000 2.130 353 E HA 0.405 4.755 4.350 0.000 0.000 0.284 353 E C -0.506 176.205 176.600 0.186 0.000 1.018 353 E CA -0.305 56.190 56.400 0.158 0.000 0.817 353 E CB 0.723 30.472 29.700 0.081 0.000 1.078 353 E HN 0.731 nan 8.360 nan 0.000 0.396 354 T N 1.499 116.006 114.554 -0.079 0.000 2.907 354 T HA 0.604 4.954 4.350 0.000 0.000 0.290 354 T C -2.613 171.775 174.700 -0.519 0.000 1.066 354 T CA -2.323 59.447 62.100 -0.550 0.000 1.012 354 T CB 1.733 70.204 68.868 -0.660 0.000 1.184 354 T HN 0.143 nan 8.240 nan 0.000 0.522 355 P HA 0.287 nan 4.420 nan 0.000 0.282 355 P C -0.166 176.909 177.300 -0.376 0.000 1.286 355 P CA -0.344 62.428 63.100 -0.546 0.000 0.777 355 P CB -0.001 31.162 31.700 -0.895 0.000 1.184 356 T N -0.204 114.266 114.554 -0.140 0.000 2.897 356 T HA 0.515 4.865 4.350 0.000 0.000 0.294 356 T C 0.089 174.851 174.700 0.104 0.000 1.004 356 T CA 0.807 62.894 62.100 -0.022 0.000 1.106 356 T CB -0.143 68.751 68.868 0.043 0.000 0.949 356 T HN 0.832 nan 8.240 nan 0.000 0.520 357 G N 1.710 110.557 108.800 0.078 0.000 2.907 357 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 357 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 357 G C 0.161 175.065 174.900 0.007 0.000 1.115 357 G CA -0.488 44.689 45.100 0.127 0.000 0.760 357 G HN 0.800 nan 8.290 nan 0.000 0.620 358 W N 2.662 123.970 121.300 0.014 0.000 2.275 358 W HA -0.288 4.372 4.660 0.000 0.000 0.321 358 W C 2.980 179.436 176.519 -0.104 0.000 1.269 358 W CA 2.968 60.350 57.345 0.061 0.000 1.274 358 W CB 0.103 29.612 29.460 0.081 0.000 1.141 358 W HN 0.859 nan 8.180 nan 0.000 0.493 359 K N -1.184 119.090 120.400 -0.210 0.000 2.163 359 K HA -0.273 4.047 4.320 0.000 0.000 0.210 359 K C 1.740 177.937 176.600 -0.670 0.000 1.048 359 K CA 2.162 58.165 56.287 -0.473 0.000 0.928 359 K CB -1.861 30.229 32.500 -0.684 0.000 0.716 359 K HN 0.218 nan 8.250 nan 0.000 0.459 360 F N 0.588 120.339 119.950 -0.333 0.000 2.163 360 F HA 0.012 4.539 4.527 0.000 0.000 0.297 360 F C 2.305 177.889 175.800 -0.361 0.000 1.094 360 F CA 0.600 58.367 58.000 -0.389 0.000 1.290 360 F CB -0.656 37.967 39.000 -0.630 0.000 1.017 360 F HN -0.168 nan 8.300 nan 0.000 0.483 361 F N 0.542 120.244 119.950 -0.412 0.000 2.084 361 F HA 0.010 4.537 4.527 0.000 0.000 0.296 361 F C 2.641 177.976 175.800 -0.775 0.000 1.111 361 F CA 0.880 58.466 58.000 -0.690 0.000 1.224 361 F CB -1.592 36.673 39.000 -1.225 0.000 0.991 361 F HN -0.023 nan 8.300 nan 0.000 0.471 362 G N 0.420 108.753 108.800 -0.778 0.000 2.514 362 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 362 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 362 G C 1.667 176.482 174.900 -0.141 0.000 1.198 362 G CA 1.138 46.017 45.100 -0.369 0.000 0.780 362 G HN 0.268 nan 8.290 nan 0.000 0.565 363 N N 0.614 119.237 118.700 -0.129 0.000 2.149 363 N HA -0.073 4.668 4.740 0.000 0.000 0.188 363 N C 2.275 177.745 175.510 -0.067 0.000 1.019 363 N CA 0.837 53.845 53.050 -0.070 0.000 0.857 363 N CB -0.391 38.063 38.487 -0.055 0.000 0.997 363 N HN 0.339 nan 8.380 nan 0.000 0.426 364 L N 0.308 121.475 121.223 -0.094 0.000 2.056 364 L HA -0.047 4.293 4.340 0.000 0.000 0.207 364 L C 2.420 179.243 176.870 -0.079 0.000 1.078 364 L CA 0.873 55.635 54.840 -0.130 0.000 0.749 364 L CB -0.308 41.635 42.059 -0.193 0.000 0.901 364 L HN 0.121 nan 8.230 nan 0.000 0.433 365 M N -0.478 119.085 119.600 -0.062 0.000 2.117 365 M HA -0.230 4.251 4.480 0.000 0.000 0.262 365 M C 1.717 178.023 176.300 0.010 0.000 1.065 365 M CA 1.623 56.917 55.300 -0.010 0.000 1.114 365 M CB -0.407 32.198 32.600 0.009 0.000 1.361 365 M HN 0.189 nan 8.290 nan 0.000 0.408 366 D N 0.272 120.675 120.400 0.004 0.000 2.219 366 D HA -0.037 4.603 4.640 0.000 0.000 0.205 366 D C 1.552 177.854 176.300 0.003 0.000 0.970 366 D CA 1.111 55.119 54.000 0.013 0.000 0.851 366 D CB -0.023 40.784 40.800 0.012 0.000 0.943 366 D HN 0.327 nan 8.370 nan 0.000 0.488 367 A N -0.059 122.753 122.820 -0.012 0.000 2.278 367 A HA 0.150 4.470 4.320 0.000 0.000 0.212 367 A C 0.845 178.427 177.584 -0.004 0.000 1.213 367 A CA 0.226 52.254 52.037 -0.014 0.000 0.840 367 A CB -0.014 18.965 19.000 -0.034 0.000 0.866 367 A HN -0.018 nan 8.150 nan 0.000 0.489 368 S N -0.663 115.040 115.700 0.006 0.000 3.682 368 S HA -0.116 4.355 4.470 0.000 0.000 0.354 368 S C 0.729 175.344 174.600 0.024 0.000 1.034 368 S CA 1.187 59.398 58.200 0.019 0.000 1.084 368 S CB -0.961 62.251 63.200 0.020 0.000 0.903 368 S HN 0.685 nan 8.310 nan 0.000 0.470 369 K N -0.553 119.855 120.400 0.012 0.000 2.447 369 K HA 0.392 4.712 4.320 0.000 0.000 0.205 369 K C -0.273 176.380 176.600 0.088 0.000 1.059 369 K CA -0.096 56.213 56.287 0.037 0.000 1.065 369 K CB 0.768 33.234 32.500 -0.056 0.000 0.885 369 K HN 0.428 nan 8.250 nan 0.000 0.545 370 L N -0.209 121.048 121.223 0.057 0.000 2.516 370 L HA 0.295 4.635 4.340 0.000 0.000 0.267 370 L C 0.180 177.104 176.870 0.090 0.000 0.957 370 L CA 0.171 55.062 54.840 0.084 0.000 0.860 370 L CB 2.212 44.297 42.059 0.044 0.000 1.265 370 L HN -0.168 nan 8.230 nan 0.000 0.403 371 S N 3.546 119.311 115.700 0.109 0.000 2.591 371 S HA 0.373 4.843 4.470 0.000 0.000 0.235 371 S C -0.217 174.511 174.600 0.213 0.000 1.074 371 S CA 0.142 58.468 58.200 0.210 0.000 0.925 371 S CB 0.259 63.599 63.200 0.233 0.000 0.818 371 S HN 0.444 nan 8.310 nan 0.000 0.535 372 L N 2.521 123.842 121.223 0.164 0.000 2.341 372 L HA 0.668 5.008 4.340 0.000 0.000 0.278 372 L C -0.877 176.000 176.870 0.012 0.000 1.005 372 L CA -0.708 54.197 54.840 0.108 0.000 0.818 372 L CB 1.201 43.320 42.059 0.100 0.000 1.259 372 L HN 0.510 nan 8.230 nan 0.000 0.418 373 C N 1.913 121.117 119.300 -0.159 0.000 2.797 373 C HA 1.050 5.510 4.460 0.000 0.000 0.306 373 C C -0.064 174.720 174.990 -0.343 0.000 1.207 373 C CA -0.077 58.706 59.018 -0.391 0.000 1.507 373 C CB 0.985 28.137 27.740 -0.981 0.000 2.028 373 C HN 1.141 nan 8.230 nan 0.000 0.475 374 G N 1.235 109.868 108.800 -0.278 0.000 2.690 374 G HA2 0.716 4.676 3.960 0.000 0.000 0.293 374 G HA3 0.716 4.676 3.960 0.000 0.000 0.293 374 G C -1.962 172.963 174.900 0.041 0.000 1.399 374 G CA -0.436 44.608 45.100 -0.093 0.000 0.890 374 G HN 0.918 nan 8.290 nan 0.000 0.485 375 E N -0.455 119.795 120.200 0.084 0.000 2.293 375 E HA 0.239 4.589 4.350 0.000 0.000 0.270 375 E C 0.028 176.622 176.600 -0.009 0.000 0.879 375 E CA -0.634 55.834 56.400 0.113 0.000 0.756 375 E CB 2.417 32.252 29.700 0.225 0.000 1.208 375 E HN 0.631 nan 8.360 nan 0.000 0.428 376 E N 0.078 120.234 120.200 -0.072 0.000 2.401 376 E HA -0.123 4.227 4.350 0.000 0.000 0.199 376 E C 0.536 177.072 176.600 -0.106 0.000 1.023 376 E CA 0.650 56.949 56.400 -0.168 0.000 0.859 376 E CB -0.128 29.482 29.700 -0.150 0.000 0.780 376 E HN 0.213 nan 8.360 nan 0.000 0.523 377 S N 0.477 116.208 115.700 0.052 0.000 2.849 377 S HA 0.253 4.723 4.470 0.000 0.000 0.244 377 S C -0.436 174.343 174.600 0.297 0.000 1.297 377 S CA -0.737 57.574 58.200 0.185 0.000 1.241 377 S CB -1.333 62.005 63.200 0.231 0.000 0.958 377 S HN 0.241 nan 8.310 nan 0.000 0.489 378 F N -0.190 119.833 119.950 0.122 0.000 3.067 378 F HA -0.148 4.380 4.527 0.000 0.000 0.279 378 F C 0.946 176.821 175.800 0.125 0.000 0.945 378 F CA 0.705 58.772 58.000 0.111 0.000 0.948 378 F CB -1.650 37.415 39.000 0.108 0.000 0.898 378 F HN 0.606 nan 8.300 nan 0.000 0.746 379 G N 0.269 109.194 108.800 0.208 0.000 2.609 379 G HA2 0.714 4.674 3.960 0.000 0.000 0.308 379 G HA3 0.714 4.674 3.960 0.000 0.000 0.308 379 G C -0.835 174.167 174.900 0.171 0.000 1.369 379 G CA -0.465 44.765 45.100 0.216 0.000 0.958 379 G HN 0.126 nan 8.290 nan 0.000 0.499 380 T N -0.088 114.583 114.554 0.194 0.000 2.933 380 T HA 0.862 5.212 4.350 0.000 0.000 0.305 380 T C -0.012 174.763 174.700 0.124 0.000 1.092 380 T CA -0.411 61.793 62.100 0.172 0.000 1.008 380 T CB 2.224 71.265 68.868 0.288 0.000 1.102 380 T HN 1.236 nan 8.240 nan 0.000 0.469 381 G N 0.657 109.440 108.800 -0.028 0.000 2.559 381 G HA2 0.714 4.674 3.960 0.000 0.000 0.291 381 G HA3 0.714 4.674 3.960 0.000 0.000 0.291 381 G C -1.141 173.534 174.900 -0.375 0.000 1.424 381 G CA -0.298 44.660 45.100 -0.237 0.000 0.786 381 G HN 1.112 nan 8.290 nan 0.000 0.485 382 S N -1.549 113.853 115.700 -0.497 0.000 2.720 382 S HA 0.562 5.032 4.470 0.000 0.000 0.287 382 S C 0.056 174.603 174.600 -0.089 0.000 1.168 382 S CA 0.317 58.391 58.200 -0.211 0.000 0.832 382 S CB 1.964 65.093 63.200 -0.118 0.000 1.166 382 S HN 0.846 nan 8.310 nan 0.000 0.493 383 D N -0.203 120.263 120.400 0.109 0.000 2.338 383 D HA -0.061 4.579 4.640 0.000 0.000 0.239 383 D C 1.163 177.495 176.300 0.052 0.000 1.095 383 D CA 0.810 54.868 54.000 0.097 0.000 0.888 383 D CB -1.125 39.773 40.800 0.165 0.000 0.899 383 D HN 0.898 nan 8.370 nan 0.000 0.525 384 H N 0.492 119.480 119.070 -0.136 0.000 2.421 384 H HA 0.065 4.621 4.556 0.000 0.000 0.298 384 H C 1.190 176.448 175.328 -0.116 0.000 1.087 384 H CA 1.170 57.087 56.048 -0.218 0.000 1.330 384 H CB -0.306 29.184 29.762 -0.454 0.000 1.388 384 H HN 0.407 nan 8.280 nan 0.000 0.526 385 I N -3.904 116.369 120.570 -0.494 0.000 3.516 385 I HA 0.538 4.708 4.170 0.000 0.000 0.307 385 I C -0.287 175.690 176.117 -0.234 0.000 1.157 385 I CA -1.771 59.340 61.300 -0.315 0.000 0.983 385 I CB 2.020 39.810 38.000 -0.350 0.000 1.351 385 I HN -0.208 nan 8.210 nan 0.000 0.484 386 R N 1.790 122.153 120.500 -0.228 0.000 3.026 386 R HA 0.549 4.889 4.340 0.000 0.000 0.317 386 R C -1.017 174.755 176.300 -0.880 0.000 1.278 386 R CA -0.206 55.787 56.100 -0.178 0.000 1.407 386 R CB 0.012 30.339 30.300 0.045 0.000 1.368 386 R HN 0.673 nan 8.270 nan 0.000 0.612 387 E N 0.092 119.529 120.200 -1.271 0.000 2.432 387 E HA 0.279 4.629 4.350 0.000 0.000 0.279 387 E C -0.845 175.144 176.600 -1.018 0.000 1.099 387 E CA -0.823 54.711 56.400 -1.444 0.000 0.859 387 E CB 1.679 30.957 29.700 -0.704 0.000 1.402 387 E HN -0.084 nan 8.360 nan 0.000 0.451 388 K N 0.554 120.546 120.400 -0.680 0.000 2.107 388 K HA 0.343 4.663 4.320 0.000 0.000 0.251 388 K C -0.559 175.968 176.600 -0.122 0.000 1.012 388 K CA -0.214 55.942 56.287 -0.217 0.000 0.920 388 K CB 0.430 32.925 32.500 -0.007 0.000 1.033 388 K HN 0.202 nan 8.250 nan 0.000 0.478 389 D N 0.244 120.668 120.400 0.039 0.000 2.386 389 D HA 0.212 4.852 4.640 0.000 0.000 0.247 389 D C 0.665 177.170 176.300 0.342 0.000 1.336 389 D CA -0.380 53.727 54.000 0.179 0.000 0.976 389 D CB 1.298 42.280 40.800 0.303 0.000 1.257 389 D HN 0.552 nan 8.370 nan 0.000 0.570 390 G N 2.447 111.417 108.800 0.284 0.000 2.459 390 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 390 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 390 G C 1.274 176.529 174.900 0.592 0.000 1.183 390 G CA 0.538 45.914 45.100 0.461 0.000 0.776 390 G HN 0.460 nan 8.290 nan 0.000 0.552 391 L N -0.577 120.819 121.223 0.288 0.000 2.141 391 L HA 0.126 4.466 4.340 0.000 0.000 0.209 391 L C 2.386 179.482 176.870 0.375 0.000 1.094 391 L CA 1.335 56.347 54.840 0.286 0.000 0.763 391 L CB -0.689 41.401 42.059 0.052 0.000 0.908 391 L HN 0.510 nan 8.230 nan 0.000 0.437 392 W N 0.140 121.603 121.300 0.272 0.000 2.358 392 W HA -0.229 4.431 4.660 0.000 0.000 0.303 392 W C 2.303 179.002 176.519 0.300 0.000 1.208 392 W CA 2.318 59.838 57.345 0.293 0.000 1.274 392 W CB -0.208 29.455 29.460 0.338 0.000 1.138 392 W HN 0.209 nan 8.180 nan 0.000 0.515 393 A N -0.130 123.120 122.820 0.718 0.000 1.933 393 A HA -0.179 4.141 4.320 0.000 0.000 0.218 393 A C 1.953 179.747 177.584 0.350 0.000 1.175 393 A CA 2.239 54.599 52.037 0.538 0.000 0.628 393 A CB -1.155 18.189 19.000 0.573 0.000 0.814 393 A HN 0.225 nan 8.150 nan 0.000 0.444 394 V N 0.214 120.339 119.914 0.352 0.000 2.270 394 V HA -0.239 3.881 4.120 0.000 0.000 0.245 394 V C 2.535 178.617 176.094 -0.019 0.000 1.043 394 V CA 1.879 64.362 62.300 0.306 0.000 1.014 394 V CB -0.804 31.260 31.823 0.402 0.000 0.645 394 V HN 0.576 nan 8.190 nan 0.000 0.447 395 L N 0.188 121.244 121.223 -0.277 0.000 2.131 395 L HA -0.150 4.190 4.340 0.000 0.000 0.210 395 L C 2.727 179.080 176.870 -0.863 0.000 1.092 395 L CA 1.484 55.868 54.840 -0.760 0.000 0.759 395 L CB -0.888 40.378 42.059 -1.322 0.000 0.903 395 L HN 0.385 nan 8.230 nan 0.000 0.435 396 A N -0.644 121.792 122.820 -0.639 0.000 1.930 396 A HA -0.225 4.095 4.320 0.000 0.000 0.217 396 A C 1.962 179.387 177.584 -0.266 0.000 1.175 396 A CA 1.247 53.080 52.037 -0.340 0.000 0.627 396 A CB -0.803 17.878 19.000 -0.531 0.000 0.815 396 A HN 0.492 nan 8.150 nan 0.000 0.443 397 W N 0.110 121.286 121.300 -0.208 0.000 2.379 397 W HA -0.061 4.599 4.660 0.000 0.000 0.307 397 W C 2.060 178.391 176.519 -0.313 0.000 1.200 397 W CA 1.300 58.542 57.345 -0.172 0.000 1.297 397 W CB -0.219 29.223 29.460 -0.030 0.000 1.140 397 W HN 0.219 nan 8.180 nan 0.000 0.507 398 L N -0.540 120.556 121.223 -0.211 0.000 2.131 398 L HA -0.225 4.115 4.340 0.000 0.000 0.210 398 L C 2.348 179.104 176.870 -0.189 0.000 1.092 398 L CA 1.104 55.758 54.840 -0.309 0.000 0.759 398 L CB -0.951 40.879 42.059 -0.380 0.000 0.903 398 L HN -0.137 nan 8.230 nan 0.000 0.435 399 S N 0.121 115.714 115.700 -0.178 0.000 2.368 399 S HA -0.082 4.388 4.470 0.000 0.000 0.224 399 S C 1.948 176.509 174.600 -0.066 0.000 1.029 399 S CA 1.133 59.288 58.200 -0.074 0.000 0.988 399 S CB -0.164 63.055 63.200 0.032 0.000 0.838 399 S HN 0.308 nan 8.310 nan 0.000 0.462 400 I N 1.152 121.651 120.570 -0.119 0.000 2.439 400 I HA -0.113 4.057 4.170 0.000 0.000 0.251 400 I C 1.923 178.007 176.117 -0.055 0.000 1.139 400 I CA 0.819 62.043 61.300 -0.126 0.000 1.438 400 I CB -0.280 37.539 38.000 -0.302 0.000 1.085 400 I HN 0.214 nan 8.210 nan 0.000 0.427 401 L N 0.468 121.678 121.223 -0.022 0.000 2.056 401 L HA -0.186 4.154 4.340 0.000 0.000 0.207 401 L C 2.878 179.732 176.870 -0.026 0.000 1.078 401 L CA 1.290 56.128 54.840 -0.003 0.000 0.749 401 L CB -0.711 41.331 42.059 -0.029 0.000 0.901 401 L HN 0.232 nan 8.230 nan 0.000 0.433 402 A N -0.301 122.493 122.820 -0.045 0.000 1.883 402 A HA -0.231 4.089 4.320 0.000 0.000 0.217 402 A C 2.373 179.949 177.584 -0.012 0.000 1.186 402 A CA 2.565 54.583 52.037 -0.032 0.000 0.624 402 A CB -0.992 17.988 19.000 -0.033 0.000 0.822 402 A HN 0.393 nan 8.150 nan 0.000 0.444 403 T N -0.509 114.040 114.554 -0.007 0.000 2.668 403 T HA -0.097 4.253 4.350 0.000 0.000 0.262 403 T C 2.153 176.854 174.700 0.003 0.000 1.045 403 T CA 1.239 63.342 62.100 0.005 0.000 1.152 403 T CB -0.230 68.646 68.868 0.013 0.000 0.864 403 T HN 0.351 nan 8.240 nan 0.000 0.419 404 R N 1.061 121.560 120.500 -0.003 0.000 2.081 404 R HA 0.015 4.355 4.340 0.000 0.000 0.235 404 R C 0.962 177.262 176.300 0.000 0.000 1.131 404 R CA 0.898 56.998 56.100 0.000 0.000 0.960 404 R CB -0.333 29.966 30.300 -0.001 0.000 0.856 404 R HN 0.447 nan 8.270 nan 0.000 0.436 405 K N 0.024 120.423 120.400 -0.002 0.000 3.230 405 K HA -0.194 4.126 4.320 0.000 0.000 0.285 405 K C -0.365 176.233 176.600 -0.004 0.000 1.196 405 K CA 0.751 57.035 56.287 -0.004 0.000 0.838 405 K CB -0.942 31.555 32.500 -0.005 0.000 1.262 405 K HN 0.367 nan 8.250 nan 0.000 0.492 406 Q N -0.028 119.772 119.800 -0.000 0.000 2.297 406 Q HA 0.455 4.795 4.340 0.000 0.000 0.269 406 Q C 0.204 176.204 176.000 -0.000 0.000 1.051 406 Q CA -0.560 55.240 55.803 -0.005 0.000 0.869 406 Q CB 1.916 30.650 28.738 -0.007 0.000 1.346 406 Q HN 0.264 nan 8.270 nan 0.000 0.457 407 S N -0.699 114.989 115.700 -0.020 0.000 2.624 407 S HA 0.130 4.601 4.470 0.000 0.000 0.263 407 S C 1.151 175.737 174.600 -0.023 0.000 1.287 407 S CA -0.668 57.518 58.200 -0.024 0.000 0.990 407 S CB 0.716 63.880 63.200 -0.060 0.000 0.950 407 S HN 0.435 nan 8.310 nan 0.000 0.561 408 V N 1.298 121.203 119.914 -0.015 0.000 2.392 408 V HA -0.160 3.960 4.120 0.000 0.000 0.249 408 V C 2.771 178.758 176.094 -0.178 0.000 1.059 408 V CA 2.375 64.670 62.300 -0.008 0.000 1.051 408 V CB -1.273 30.522 31.823 -0.048 0.000 0.658 408 V HN 1.006 nan 8.190 nan 0.000 0.455 409 E N -0.014 119.923 120.200 -0.440 0.000 2.077 409 E HA -0.247 4.103 4.350 0.000 0.000 0.193 409 E C 1.878 178.244 176.600 -0.389 0.000 0.989 409 E CA 1.491 57.425 56.400 -0.776 0.000 0.800 409 E CB -0.039 29.189 29.700 -0.786 0.000 0.746 409 E HN 0.657 nan 8.360 nan 0.000 0.452 410 D N 0.257 120.524 120.400 -0.222 0.000 2.144 410 D HA -0.141 4.499 4.640 0.000 0.000 0.200 410 D C 1.967 178.203 176.300 -0.106 0.000 0.978 410 D CA 0.778 54.696 54.000 -0.136 0.000 0.833 410 D CB -0.205 40.545 40.800 -0.084 0.000 0.961 410 D HN 0.303 nan 8.370 nan 0.000 0.470 411 I N 0.464 120.994 120.570 -0.067 0.000 2.286 411 I HA -0.211 3.960 4.170 0.000 0.000 0.248 411 I C 2.405 178.469 176.117 -0.088 0.000 1.115 411 I CA 0.674 61.962 61.300 -0.019 0.000 1.392 411 I CB -0.052 38.003 38.000 0.092 0.000 1.065 411 I HN -0.042 nan 8.210 nan 0.000 0.418 412 L N 0.244 121.336 121.223 -0.218 0.000 2.109 412 L HA -0.167 4.173 4.340 0.000 0.000 0.207 412 L C 2.521 178.937 176.870 -0.756 0.000 1.086 412 L CA 1.320 55.804 54.840 -0.594 0.000 0.760 412 L CB -0.333 41.295 42.059 -0.719 0.000 0.910 412 L HN 0.138 nan 8.230 nan 0.000 0.437 413 K N -0.116 120.061 120.400 -0.372 0.000 2.057 413 K HA -0.249 4.071 4.320 0.000 0.000 0.207 413 K C 1.688 178.298 176.600 0.017 0.000 1.049 413 K CA 1.912 58.171 56.287 -0.046 0.000 0.931 413 K CB -0.239 32.233 32.500 -0.047 0.000 0.714 413 K HN 0.276 nan 8.250 nan 0.000 0.440 414 D N 0.221 120.600 120.400 -0.035 0.000 2.097 414 D HA -0.229 4.411 4.640 0.000 0.000 0.195 414 D C 1.954 178.345 176.300 0.151 0.000 0.989 414 D CA 1.427 55.448 54.000 0.035 0.000 0.827 414 D CB -0.004 40.809 40.800 0.020 0.000 0.966 414 D HN 0.246 nan 8.370 nan 0.000 0.456 415 H N -0.929 118.160 119.070 0.032 0.000 2.290 415 H HA -0.140 4.416 4.556 0.000 0.000 0.298 415 H C 1.541 177.096 175.328 0.377 0.000 1.087 415 H CA 2.219 58.369 56.048 0.170 0.000 1.291 415 H CB -0.316 29.411 29.762 -0.058 0.000 1.369 415 H HN 0.316 nan 8.280 nan 0.000 0.492 416 W N -0.035 121.408 121.300 0.239 0.000 2.425 416 W HA -0.073 4.587 4.660 0.000 0.000 0.277 416 W C 2.084 178.697 176.519 0.157 0.000 1.231 416 W CA 1.133 58.575 57.345 0.162 0.000 1.248 416 W CB -1.052 28.508 29.460 0.167 0.000 1.117 416 W HN 0.464 nan 8.180 nan 0.000 0.568 417 H N -0.573 118.627 119.070 0.215 0.000 2.470 417 H HA -0.013 4.543 4.556 0.000 0.000 0.289 417 H C 2.051 177.377 175.328 -0.002 0.000 1.033 417 H CA 1.583 57.690 56.048 0.099 0.000 1.331 417 H CB -0.007 29.800 29.762 0.075 0.000 1.414 417 H HN 0.060 nan 8.280 nan 0.000 0.545 418 K N -0.382 120.031 120.400 0.023 0.000 2.044 418 K HA -0.017 4.304 4.320 0.000 0.000 0.204 418 K C 0.512 176.834 176.600 -0.464 0.000 1.045 418 K CA 0.969 57.075 56.287 -0.301 0.000 0.951 418 K CB 0.134 32.340 32.500 -0.490 0.000 0.738 418 K HN 0.135 nan 8.250 nan 0.000 0.443 419 F N 0.637 120.570 119.950 -0.027 0.000 2.695 419 F HA 0.312 4.839 4.527 0.000 0.000 0.303 419 F C 0.818 176.706 175.800 0.146 0.000 1.091 419 F CA 0.235 58.232 58.000 -0.005 0.000 1.300 419 F CB 0.608 39.496 39.000 -0.186 0.000 1.071 419 F HN 0.214 nan 8.300 nan 0.000 0.578 420 G N 1.473 110.417 108.800 0.240 0.000 2.846 420 G HA2 -0.268 3.692 3.960 0.000 0.000 0.660 420 G HA3 -0.268 3.692 3.960 0.000 0.000 0.660 420 G C -0.607 174.369 174.900 0.126 0.000 1.464 420 G CA -0.822 44.359 45.100 0.135 0.000 0.891 420 G HN 0.429 nan 8.290 nan 0.000 0.552 421 R N 0.494 120.865 120.500 -0.215 0.000 2.445 421 R HA 0.413 4.753 4.340 0.000 0.000 0.308 421 R C -0.194 175.923 176.300 -0.305 0.000 0.961 421 R CA -0.772 55.064 56.100 -0.441 0.000 0.862 421 R CB 0.554 30.209 30.300 -1.076 0.000 1.144 421 R HN 0.563 nan 8.270 nan 0.000 0.447 422 N N 5.333 123.994 118.700 -0.065 0.000 2.589 422 N HA 0.123 4.863 4.740 0.000 0.000 0.232 422 N C -1.112 174.422 175.510 0.041 0.000 1.015 422 N CA -0.174 52.969 53.050 0.156 0.000 0.931 422 N CB 0.650 39.290 38.487 0.254 0.000 1.150 422 N HN 0.318 nan 8.380 nan 0.000 0.512 423 F N 2.121 122.083 119.950 0.020 0.000 2.538 423 F HA 0.168 4.695 4.527 0.000 0.000 0.371 423 F C 0.385 176.272 175.800 0.145 0.000 1.087 423 F CA 0.105 58.116 58.000 0.018 0.000 1.250 423 F CB 0.219 39.189 39.000 -0.051 0.000 1.110 423 F HN 0.335 nan 8.300 nan 0.000 0.570 424 F N 2.630 122.666 119.950 0.145 0.000 2.591 424 F HA 0.598 5.125 4.527 0.000 0.000 0.309 424 F C -0.531 175.328 175.800 0.099 0.000 1.098 424 F CA -0.340 57.721 58.000 0.100 0.000 0.937 424 F CB 2.004 41.050 39.000 0.077 0.000 1.250 424 F HN 0.407 nan 8.300 nan 0.000 0.447 425 T N 4.711 118.995 114.554 -0.450 0.000 2.821 425 T HA 0.545 4.895 4.350 0.000 0.000 0.306 425 T C -2.064 172.321 174.700 -0.524 0.000 1.313 425 T CA -0.704 61.250 62.100 -0.243 0.000 1.012 425 T CB 1.669 70.465 68.868 -0.120 0.000 1.298 425 T HN 0.792 nan 8.240 nan 0.000 0.502 426 R N 2.433 122.840 120.500 -0.154 0.000 2.510 426 R HA 0.305 4.645 4.340 0.000 0.000 0.287 426 R C -1.764 174.568 176.300 0.053 0.000 1.084 426 R CA -0.478 55.520 56.100 -0.169 0.000 0.934 426 R CB 1.148 31.417 30.300 -0.051 0.000 1.201 426 R HN 0.794 nan 8.270 nan 0.000 0.431 427 Y N 3.288 123.372 120.300 -0.359 0.000 2.404 427 Y HA 0.177 4.727 4.550 0.000 0.000 0.344 427 Y C 0.136 175.777 175.900 -0.431 0.000 0.970 427 Y CA -0.881 56.978 58.100 -0.400 0.000 1.180 427 Y CB 1.381 39.605 38.460 -0.393 0.000 1.138 427 Y HN 0.326 nan 8.280 nan 0.000 0.510 428 D N 4.681 124.915 120.400 -0.276 0.000 2.411 428 D HA 0.045 4.685 4.640 0.000 0.000 0.225 428 D C -0.837 175.315 176.300 -0.247 0.000 1.156 428 D CA -0.056 53.825 54.000 -0.199 0.000 0.874 428 D CB 0.623 41.350 40.800 -0.122 0.000 1.034 428 D HN 0.529 nan 8.370 nan 0.000 0.502 429 Y N 1.922 122.211 120.300 -0.018 0.000 2.724 429 Y HA 0.044 4.594 4.550 0.000 0.000 0.332 429 Y C 0.980 176.885 175.900 0.008 0.000 1.276 429 Y CA -0.492 57.607 58.100 -0.001 0.000 1.597 429 Y CB 0.130 38.609 38.460 0.032 0.000 1.584 429 Y HN 0.089 nan 8.280 nan 0.000 0.478 430 E N 1.882 122.135 120.200 0.088 0.000 2.465 430 E HA -0.080 4.270 4.350 0.000 0.000 0.260 430 E C 0.214 176.863 176.600 0.081 0.000 0.980 430 E CA 0.082 56.527 56.400 0.074 0.000 0.927 430 E CB 0.360 30.083 29.700 0.038 0.000 0.934 430 E HN 0.479 nan 8.360 nan 0.000 0.459 431 E N 0.043 120.288 120.200 0.076 0.000 2.610 431 E HA -0.201 4.149 4.350 0.000 0.000 0.365 431 E C -0.833 175.801 176.600 0.057 0.000 1.339 431 E CA 0.653 57.091 56.400 0.063 0.000 1.305 431 E CB -0.298 29.432 29.700 0.050 0.000 0.473 431 E HN 0.340 nan 8.360 nan 0.000 0.360 432 V N 0.790 120.735 119.914 0.052 0.000 3.181 432 V HA 0.737 4.857 4.120 0.000 0.000 0.314 432 V C 0.034 176.143 176.094 0.025 0.000 1.173 432 V CA -0.954 61.368 62.300 0.036 0.000 1.052 432 V CB 2.008 33.848 31.823 0.028 0.000 1.123 432 V HN 0.482 nan 8.190 nan 0.000 0.454 433 E N 1.045 121.254 120.200 0.014 0.000 2.070 433 E HA 0.578 4.928 4.350 0.000 0.000 0.282 433 E C 1.111 177.715 176.600 0.007 0.000 1.104 433 E CA 0.486 56.892 56.400 0.011 0.000 0.876 433 E CB 0.678 30.381 29.700 0.006 0.000 1.055 433 E HN 1.049 nan 8.360 nan 0.000 0.401 434 A N 5.330 128.158 122.820 0.012 0.000 1.984 434 A HA -0.355 3.965 4.320 0.000 0.000 0.224 434 A C 1.976 179.562 177.584 0.003 0.000 1.256 434 A CA 2.216 54.260 52.037 0.012 0.000 0.679 434 A CB -0.595 18.414 19.000 0.015 0.000 0.829 434 A HN 0.739 nan 8.150 nan 0.000 0.483 435 E N -0.758 119.442 120.200 -0.001 0.000 2.051 435 E HA -0.149 4.201 4.350 0.000 0.000 0.192 435 E C 2.308 178.899 176.600 -0.016 0.000 0.991 435 E CA 1.436 57.832 56.400 -0.006 0.000 0.799 435 E CB -0.673 29.024 29.700 -0.005 0.000 0.748 435 E HN 0.548 nan 8.360 nan 0.000 0.449 436 G N 0.887 109.676 108.800 -0.019 0.000 2.446 436 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 436 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 436 G C 1.730 176.604 174.900 -0.044 0.000 1.168 436 G CA 1.634 46.715 45.100 -0.032 0.000 0.771 436 G HN 0.431 nan 8.290 nan 0.000 0.551 437 A N 0.931 123.732 122.820 -0.032 0.000 1.865 437 A HA -0.089 4.231 4.320 0.000 0.000 0.217 437 A C 2.683 180.244 177.584 -0.037 0.000 1.191 437 A CA 3.105 55.123 52.037 -0.033 0.000 0.623 437 A CB -1.343 17.655 19.000 -0.003 0.000 0.826 437 A HN 0.554 nan 8.150 nan 0.000 0.444 438 T N -1.637 112.904 114.554 -0.021 0.000 2.833 438 T HA -0.177 4.173 4.350 0.000 0.000 0.269 438 T C 1.816 176.493 174.700 -0.039 0.000 1.054 438 T CA 1.710 63.798 62.100 -0.020 0.000 1.135 438 T CB -0.237 68.626 68.868 -0.007 0.000 0.869 438 T HN 0.524 nan 8.240 nan 0.000 0.466 439 K N 0.798 121.171 120.400 -0.045 0.000 1.985 439 K HA 0.041 4.361 4.320 0.000 0.000 0.210 439 K C 2.489 179.038 176.600 -0.085 0.000 1.047 439 K CA 1.383 57.637 56.287 -0.055 0.000 0.932 439 K CB -0.386 32.084 32.500 -0.049 0.000 0.716 439 K HN 0.322 nan 8.250 nan 0.000 0.439 440 M N 0.135 119.673 119.600 -0.105 0.000 2.143 440 M HA -0.257 4.223 4.480 0.000 0.000 0.258 440 M C 1.695 177.877 176.300 -0.197 0.000 1.071 440 M CA 1.575 56.778 55.300 -0.162 0.000 1.088 440 M CB 0.024 32.514 32.600 -0.182 0.000 1.360 440 M HN 0.236 nan 8.290 nan 0.000 0.404 441 M N 0.063 119.576 119.600 -0.145 0.000 2.098 441 M HA -0.127 4.353 4.480 0.000 0.000 0.262 441 M C 1.934 178.158 176.300 -0.127 0.000 1.072 441 M CA 1.511 56.734 55.300 -0.128 0.000 1.133 441 M CB -1.392 31.175 32.600 -0.054 0.000 1.344 441 M HN 0.121 nan 8.290 nan 0.000 0.414 442 K N 0.798 121.143 120.400 -0.092 0.000 2.097 442 K HA -0.105 4.215 4.320 0.000 0.000 0.206 442 K C 1.689 178.215 176.600 -0.123 0.000 1.049 442 K CA 1.121 57.358 56.287 -0.082 0.000 0.933 442 K CB -0.883 31.590 32.500 -0.046 0.000 0.717 442 K HN 0.429 nan 8.250 nan 0.000 0.442 443 D N 0.774 121.097 120.400 -0.129 0.000 2.087 443 D HA -0.168 4.472 4.640 0.000 0.000 0.192 443 D C 1.979 178.155 176.300 -0.207 0.000 0.993 443 D CA 0.944 54.861 54.000 -0.138 0.000 0.828 443 D CB -0.008 40.719 40.800 -0.121 0.000 0.968 443 D HN -0.037 nan 8.370 nan 0.000 0.448 444 L N 1.785 122.862 121.223 -0.243 0.000 1.989 444 L HA -0.190 4.150 4.340 0.000 0.000 0.211 444 L C 2.179 178.765 176.870 -0.474 0.000 1.071 444 L CA 1.723 56.371 54.840 -0.320 0.000 0.749 444 L CB -0.737 41.134 42.059 -0.313 0.000 0.890 444 L HN 0.027 nan 8.230 nan 0.000 0.431 445 E N -0.833 119.081 120.200 -0.477 0.000 2.049 445 E HA -0.291 4.059 4.350 0.000 0.000 0.198 445 E C 2.154 178.160 176.600 -0.989 0.000 1.007 445 E CA 1.406 57.311 56.400 -0.826 0.000 0.809 445 E CB -0.386 29.079 29.700 -0.391 0.000 0.749 445 E HN 0.623 nan 8.360 nan 0.000 0.450 446 A N 1.313 123.870 122.820 -0.438 0.000 1.873 446 A HA -0.216 4.104 4.320 0.000 0.000 0.218 446 A C 2.229 179.638 177.584 -0.293 0.000 1.193 446 A CA 1.578 53.474 52.037 -0.235 0.000 0.629 446 A CB -0.781 18.143 19.000 -0.126 0.000 0.826 446 A HN 0.259 nan 8.150 nan 0.000 0.447 447 L N -0.754 120.252 121.223 -0.362 0.000 2.079 447 L HA -0.129 4.211 4.340 0.000 0.000 0.210 447 L C 2.453 178.778 176.870 -0.909 0.000 1.081 447 L CA 2.224 56.818 54.840 -0.409 0.000 0.752 447 L CB -0.467 41.402 42.059 -0.316 0.000 0.896 447 L HN 0.462 nan 8.230 nan 0.000 0.433 448 M N -1.895 117.027 119.600 -1.131 0.000 2.254 448 M HA -0.117 4.363 4.480 0.000 0.000 0.265 448 M C 1.349 177.378 176.300 -0.453 0.000 1.066 448 M CA 1.207 55.728 55.300 -1.298 0.000 1.123 448 M CB -0.159 31.878 32.600 -0.937 0.000 1.388 448 M HN 0.157 nan 8.290 nan 0.000 0.425 449 F N 0.262 120.085 119.950 -0.212 0.000 2.811 449 F HA 0.099 4.626 4.527 0.000 0.000 0.301 449 F C 0.846 176.645 175.800 -0.001 0.000 1.151 449 F CA -0.897 57.066 58.000 -0.062 0.000 1.412 449 F CB -1.472 37.496 39.000 -0.054 0.000 1.113 449 F HN 0.103 nan 8.300 nan 0.000 0.579 450 D N 0.463 120.951 120.400 0.147 0.000 2.400 450 D HA -0.076 4.564 4.640 0.000 0.000 0.238 450 D C 1.719 178.125 176.300 0.177 0.000 1.157 450 D CA 0.086 54.178 54.000 0.154 0.000 0.889 450 D CB 0.811 41.701 40.800 0.151 0.000 1.199 450 D HN -0.170 nan 8.370 nan 0.000 0.436 451 R N 1.522 122.096 120.500 0.124 0.000 2.237 451 R HA -0.034 4.306 4.340 0.000 0.000 0.219 451 R C 0.461 176.819 176.300 0.096 0.000 1.080 451 R CA 0.779 56.938 56.100 0.098 0.000 0.995 451 R CB -0.114 30.227 30.300 0.068 0.000 0.875 451 R HN 0.468 nan 8.270 nan 0.000 0.462 452 S N -0.797 114.970 115.700 0.113 0.000 2.701 452 S HA 0.119 4.589 4.470 0.000 0.000 0.242 452 S C 0.647 175.313 174.600 0.110 0.000 1.025 452 S CA -0.644 57.607 58.200 0.085 0.000 1.016 452 S CB 0.153 63.386 63.200 0.055 0.000 0.977 452 S HN 0.241 nan 8.310 nan 0.000 0.546 453 F N 2.521 122.493 119.950 0.038 0.000 2.094 453 F HA 0.117 4.644 4.527 0.000 0.000 0.291 453 F C 0.888 176.730 175.800 0.069 0.000 1.109 453 F CA 0.628 58.658 58.000 0.049 0.000 1.221 453 F CB -0.074 38.963 39.000 0.061 0.000 1.014 453 F HN -0.121 nan 8.300 nan 0.000 0.473 454 V N 1.303 121.340 119.914 0.206 0.000 3.061 454 V HA 0.117 4.237 4.120 0.000 0.000 0.306 454 V C 1.419 177.531 176.094 0.030 0.000 1.118 454 V CA 1.051 63.419 62.300 0.113 0.000 1.231 454 V CB -0.014 31.897 31.823 0.146 0.000 0.956 454 V HN 0.758 nan 8.190 nan 0.000 0.499 455 G N 2.037 110.854 108.800 0.029 0.000 2.382 455 G HA2 -0.337 3.623 3.960 0.000 0.000 0.259 455 G HA3 -0.337 3.623 3.960 0.000 0.000 0.259 455 G C 0.641 175.543 174.900 0.004 0.000 1.009 455 G CA 0.747 45.862 45.100 0.026 0.000 0.625 455 G HN 0.814 nan 8.290 nan 0.000 0.541 456 K N 1.151 121.519 120.400 -0.054 0.000 2.382 456 K HA 0.282 4.602 4.320 0.000 0.000 0.275 456 K C -0.074 176.504 176.600 -0.037 0.000 1.009 456 K CA -0.012 56.218 56.287 -0.095 0.000 0.970 456 K CB 0.288 32.655 32.500 -0.221 0.000 0.934 456 K HN 0.249 nan 8.250 nan 0.000 0.479 457 Q N 3.109 122.887 119.800 -0.037 0.000 2.307 457 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 457 Q C -1.135 174.868 176.000 0.006 0.000 0.998 457 Q CA 0.167 55.986 55.803 0.026 0.000 0.923 457 Q CB 0.340 29.080 28.738 0.003 0.000 1.196 457 Q HN 0.323 nan 8.270 nan 0.000 0.416 458 F N 0.821 120.806 119.950 0.059 0.000 2.443 458 F HA 0.643 5.170 4.527 0.000 0.000 0.335 458 F C 0.340 176.172 175.800 0.054 0.000 1.104 458 F CA -0.164 57.878 58.000 0.070 0.000 1.013 458 F CB 1.726 40.813 39.000 0.145 0.000 1.136 458 F HN 0.398 nan 8.300 nan 0.000 0.470 459 S N 1.394 117.241 115.700 0.245 0.000 2.615 459 S HA 0.935 5.406 4.470 0.000 0.000 0.269 459 S C -1.631 173.013 174.600 0.073 0.000 1.161 459 S CA -0.539 57.722 58.200 0.102 0.000 0.817 459 S CB 1.942 65.141 63.200 -0.001 0.000 1.131 459 S HN 0.897 nan 8.310 nan 0.000 0.467 460 A N 1.780 124.597 122.820 -0.005 0.000 2.586 460 A HA 0.679 4.999 4.320 0.000 0.000 0.296 460 A C 0.079 177.623 177.584 -0.068 0.000 1.040 460 A CA -0.487 51.543 52.037 -0.012 0.000 0.701 460 A CB 0.161 19.178 19.000 0.029 0.000 1.277 460 A HN 0.886 nan 8.150 nan 0.000 0.413 461 N N 0.382 119.048 118.700 -0.056 0.000 1.194 461 N HA -0.377 4.363 4.740 0.000 0.000 0.131 461 N C 0.969 176.421 175.510 -0.097 0.000 0.688 461 N CA 2.687 55.694 53.050 -0.070 0.000 0.927 461 N CB -0.848 37.600 38.487 -0.066 0.000 1.224 461 N HN 1.089 nan 8.380 nan 0.000 0.529 462 D N 1.901 122.231 120.400 -0.115 0.000 2.123 462 D HA -0.053 4.587 4.640 0.000 0.000 0.200 462 D C 0.889 177.093 176.300 -0.160 0.000 0.976 462 D CA 1.696 55.623 54.000 -0.122 0.000 0.831 462 D CB 0.045 40.777 40.800 -0.113 0.000 0.974 462 D HN 0.611 nan 8.370 nan 0.000 0.469 463 K N -0.381 119.868 120.400 -0.251 0.000 2.280 463 K HA 0.568 4.888 4.320 0.000 0.000 0.234 463 K C -1.189 175.145 176.600 -0.444 0.000 1.028 463 K CA -1.218 54.868 56.287 -0.335 0.000 0.882 463 K CB 2.188 34.448 32.500 -0.399 0.000 1.194 463 K HN -0.033 nan 8.250 nan 0.000 0.458 464 V N 2.031 121.716 119.914 -0.382 0.000 2.417 464 V HA 0.308 4.428 4.120 0.000 0.000 0.291 464 V C -1.680 174.229 176.094 -0.308 0.000 1.024 464 V CA -0.659 61.465 62.300 -0.294 0.000 0.861 464 V CB 0.547 32.297 31.823 -0.121 0.000 0.985 464 V HN 0.644 nan 8.190 nan 0.000 0.436 465 Y N 4.036 124.303 120.300 -0.055 0.000 2.700 465 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 465 Y C 1.000 177.022 175.900 0.204 0.000 1.036 465 Y CA -0.736 57.306 58.100 -0.097 0.000 1.287 465 Y CB 0.800 38.903 38.460 -0.594 0.000 1.132 465 Y HN 0.585 nan 8.280 nan 0.000 0.510 466 T N 2.689 117.474 114.554 0.385 0.000 2.723 466 T HA 0.172 4.522 4.350 0.000 0.000 0.297 466 T C 0.381 175.309 174.700 0.379 0.000 0.925 466 T CA -0.623 61.668 62.100 0.319 0.000 1.030 466 T CB 0.404 69.375 68.868 0.173 0.000 0.905 466 T HN 0.244 nan 8.240 nan 0.000 0.502 467 V N 4.590 124.683 119.914 0.298 0.000 2.456 467 V HA -0.043 4.077 4.120 0.000 0.000 0.247 467 V C 1.807 177.919 176.094 0.030 0.000 1.056 467 V CA 0.510 62.836 62.300 0.043 0.000 1.203 467 V CB -1.006 30.745 31.823 -0.120 0.000 1.185 467 V HN 0.942 nan 8.190 nan 0.000 0.477 468 E N 2.929 123.156 120.200 0.046 0.000 2.204 468 E HA -0.078 4.272 4.350 0.000 0.000 0.194 468 E C 0.984 177.614 176.600 0.050 0.000 0.989 468 E CA 0.826 57.260 56.400 0.056 0.000 0.824 468 E CB 0.366 30.107 29.700 0.068 0.000 0.756 468 E HN 0.675 nan 8.360 nan 0.000 0.477 469 K N -1.659 118.759 120.400 0.029 0.000 2.568 469 K HA 0.556 4.877 4.320 0.000 0.000 0.273 469 K C -2.146 174.500 176.600 0.076 0.000 0.951 469 K CA -0.359 55.967 56.287 0.065 0.000 0.854 469 K CB 2.142 34.672 32.500 0.051 0.000 1.424 469 K HN -0.063 nan 8.250 nan 0.000 0.427 470 A N 2.670 125.581 122.820 0.153 0.000 2.500 470 A HA 0.505 4.825 4.320 0.000 0.000 0.288 470 A C -1.907 175.838 177.584 0.269 0.000 1.045 470 A CA -0.556 51.581 52.037 0.168 0.000 0.830 470 A CB 0.816 19.952 19.000 0.227 0.000 1.337 470 A HN 0.854 nan 8.150 nan 0.000 0.400 471 D N 0.871 121.426 120.400 0.258 0.000 2.752 471 D HA 0.481 5.121 4.640 0.000 0.000 0.313 471 D C -0.912 175.589 176.300 0.335 0.000 1.225 471 D CA -0.577 53.675 54.000 0.421 0.000 0.976 471 D CB 0.832 41.788 40.800 0.260 0.000 1.443 471 D HN 0.164 nan 8.370 nan 0.000 0.515 472 N N 0.166 119.089 118.700 0.372 0.000 2.564 472 N HA 0.231 4.971 4.740 0.000 0.000 0.248 472 N C -1.500 174.148 175.510 0.230 0.000 0.986 472 N CA -0.639 52.579 53.050 0.280 0.000 0.921 472 N CB 0.211 38.871 38.487 0.289 0.000 1.136 472 N HN 0.413 nan 8.380 nan 0.000 0.509 473 F N 3.567 123.567 119.950 0.084 0.000 2.593 473 F HA -0.021 4.506 4.527 0.000 0.000 0.393 473 F C 0.666 176.495 175.800 0.050 0.000 1.037 473 F CA 0.195 58.228 58.000 0.054 0.000 1.195 473 F CB 0.335 39.351 39.000 0.027 0.000 1.034 473 F HN 0.472 nan 8.300 nan 0.000 0.552 474 E N 5.677 125.507 120.200 -0.617 0.000 2.343 474 E HA 0.383 4.733 4.350 0.000 0.000 0.270 474 E C -2.139 174.060 176.600 -0.667 0.000 0.895 474 E CA -1.035 55.047 56.400 -0.531 0.000 0.767 474 E CB 2.017 31.613 29.700 -0.173 0.000 1.248 474 E HN 0.604 nan 8.360 nan 0.000 0.440 475 Y N 1.244 121.211 120.300 -0.554 0.000 2.409 475 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 475 Y C -1.326 174.533 175.900 -0.068 0.000 0.973 475 Y CA -0.936 56.948 58.100 -0.361 0.000 1.064 475 Y CB 1.743 39.915 38.460 -0.481 0.000 1.207 475 Y HN 0.667 nan 8.280 nan 0.000 0.452 476 H N 4.131 122.824 119.070 -0.628 0.000 2.661 476 H HA 0.161 4.718 4.556 0.000 0.000 0.290 476 H C -0.609 174.383 175.328 -0.561 0.000 1.082 476 H CA -0.855 54.944 56.048 -0.414 0.000 1.234 476 H CB 0.438 30.023 29.762 -0.295 0.000 1.387 476 H HN 0.590 nan 8.280 nan 0.000 0.476 477 D N 5.076 125.385 120.400 -0.152 0.000 2.434 477 D HA -0.035 4.605 4.640 0.000 0.000 0.252 477 D C -1.275 175.005 176.300 -0.032 0.000 1.185 477 D CA -0.999 53.020 54.000 0.032 0.000 0.886 477 D CB 1.403 42.366 40.800 0.273 0.000 1.148 477 D HN 0.344 nan 8.370 nan 0.000 0.483 478 P HA -0.085 nan 4.420 nan 0.000 0.226 478 P C 1.215 178.505 177.300 -0.016 0.000 1.153 478 P CA 0.365 63.441 63.100 -0.040 0.000 0.777 478 P CB 0.700 32.369 31.700 -0.052 0.000 0.794 479 V N 1.585 121.500 119.914 0.001 0.000 2.602 479 V HA -0.062 4.058 4.120 0.000 0.000 0.235 479 V C 2.130 178.225 176.094 0.002 0.000 1.087 479 V CA 1.936 64.235 62.300 -0.002 0.000 1.117 479 V CB -0.953 30.864 31.823 -0.009 0.000 0.820 479 V HN 0.167 nan 8.190 nan 0.000 0.490 480 D N 0.227 120.633 120.400 0.010 0.000 2.349 480 D HA 0.177 4.817 4.640 0.000 0.000 0.215 480 D C 1.588 177.891 176.300 0.005 0.000 1.016 480 D CA 1.090 55.093 54.000 0.005 0.000 0.870 480 D CB 0.333 41.132 40.800 -0.002 0.000 0.917 480 D HN 0.539 nan 8.370 nan 0.000 0.524 481 G N 0.149 108.952 108.800 0.004 0.000 2.225 481 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 481 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 481 G C 0.476 175.357 174.900 -0.031 0.000 0.988 481 G CA 0.449 45.540 45.100 -0.014 0.000 0.625 481 G HN 0.921 nan 8.290 nan 0.000 0.527 482 S N -0.523 115.179 115.700 0.003 0.000 2.572 482 S HA 0.549 5.019 4.470 0.000 0.000 0.279 482 S C 0.100 174.677 174.600 -0.039 0.000 1.341 482 S CA 0.151 58.353 58.200 0.002 0.000 1.043 482 S CB 2.115 65.355 63.200 0.067 0.000 0.887 482 S HN 1.130 nan 8.310 nan 0.000 0.516 483 V N 3.110 122.961 119.914 -0.105 0.000 2.350 483 V HA 0.332 4.452 4.120 0.000 0.000 0.285 483 V C -0.105 175.949 176.094 -0.068 0.000 1.014 483 V CA -0.651 61.524 62.300 -0.208 0.000 0.831 483 V CB 1.217 32.775 31.823 -0.442 0.000 1.000 483 V HN 0.974 nan 8.190 nan 0.000 0.433 484 S N 5.721 121.420 115.700 -0.001 0.000 2.411 484 S HA 0.361 4.831 4.470 0.000 0.000 0.304 484 S C 0.179 174.748 174.600 -0.053 0.000 1.098 484 S CA -0.500 57.703 58.200 0.005 0.000 1.068 484 S CB 0.165 63.363 63.200 -0.003 0.000 1.032 484 S HN 0.617 nan 8.310 nan 0.000 0.511 485 K N 2.664 123.045 120.400 -0.032 0.000 2.098 485 K HA 0.208 4.528 4.320 0.000 0.000 0.244 485 K C 0.593 177.193 176.600 0.001 0.000 1.014 485 K CA -0.784 55.486 56.287 -0.030 0.000 0.917 485 K CB 0.280 32.772 32.500 -0.014 0.000 1.072 485 K HN 0.777 nan 8.250 nan 0.000 0.477 486 N N 1.805 120.518 118.700 0.022 0.000 2.718 486 N HA -0.269 4.471 4.740 0.000 0.000 0.268 486 N C 0.039 175.603 175.510 0.091 0.000 0.965 486 N CA 0.706 53.797 53.050 0.069 0.000 0.817 486 N CB -0.383 38.146 38.487 0.071 0.000 0.914 486 N HN 0.542 nan 8.380 nan 0.000 0.558 487 Q N -0.598 119.265 119.800 0.106 0.000 2.297 487 Q HA 0.125 4.465 4.340 0.000 0.000 0.204 487 Q C 1.254 177.365 176.000 0.184 0.000 0.962 487 Q CA 1.591 57.482 55.803 0.147 0.000 0.879 487 Q CB 0.302 29.161 28.738 0.201 0.000 0.947 487 Q HN 0.805 nan 8.270 nan 0.000 0.462 488 G N -0.429 108.498 108.800 0.210 0.000 2.429 488 G HA2 0.320 4.281 3.960 0.000 0.000 0.300 488 G HA3 0.320 4.281 3.960 0.000 0.000 0.300 488 G C -1.707 173.310 174.900 0.196 0.000 1.598 488 G CA -0.930 44.283 45.100 0.189 0.000 0.863 488 G HN 0.032 nan 8.290 nan 0.000 0.614 489 L N 1.412 122.752 121.223 0.195 0.000 2.281 489 L HA 0.630 4.970 4.340 0.000 0.000 0.285 489 L C 0.715 177.690 176.870 0.176 0.000 1.074 489 L CA -0.616 54.330 54.840 0.177 0.000 0.817 489 L CB 0.949 43.104 42.059 0.160 0.000 1.168 489 L HN 0.695 nan 8.230 nan 0.000 0.434 490 R N 3.400 123.975 120.500 0.125 0.000 2.574 490 R HA 0.671 5.012 4.340 0.000 0.000 0.288 490 R C -1.776 174.541 176.300 0.027 0.000 1.004 490 R CA -0.998 55.147 56.100 0.074 0.000 0.895 490 R CB 1.457 31.769 30.300 0.020 0.000 1.191 490 R HN 0.238 nan 8.270 nan 0.000 0.444 491 L N 4.347 125.555 121.223 -0.026 0.000 2.272 491 L HA 0.473 4.813 4.340 0.000 0.000 0.289 491 L C -0.400 176.242 176.870 -0.380 0.000 1.032 491 L CA -0.385 54.339 54.840 -0.193 0.000 0.810 491 L CB 1.433 43.327 42.059 -0.276 0.000 1.205 491 L HN 0.619 nan 8.230 nan 0.000 0.422 492 I N 3.712 124.060 120.570 -0.369 0.000 2.355 492 I HA 0.355 4.526 4.170 0.000 0.000 0.288 492 I C -0.393 175.514 176.117 -0.350 0.000 0.999 492 I CA -0.470 60.669 61.300 -0.270 0.000 1.163 492 I CB 0.898 38.853 38.000 -0.075 0.000 1.316 492 I HN 0.300 nan 8.210 nan 0.000 0.454 493 F N 3.091 123.073 119.950 0.053 0.000 2.368 493 F HA 0.408 4.935 4.527 0.000 0.000 0.315 493 F C 1.555 177.421 175.800 0.110 0.000 1.145 493 F CA -0.286 57.772 58.000 0.096 0.000 1.095 493 F CB 0.839 39.908 39.000 0.116 0.000 1.286 493 F HN 0.495 nan 8.300 nan 0.000 0.530 494 A N 0.312 123.317 122.820 0.308 0.000 2.066 494 A HA -0.121 4.199 4.320 0.000 0.000 0.218 494 A C 1.834 179.529 177.584 0.185 0.000 1.157 494 A CA 1.448 53.601 52.037 0.194 0.000 0.670 494 A CB -0.909 18.184 19.000 0.156 0.000 0.804 494 A HN 0.818 nan 8.150 nan 0.000 0.453 495 D N -1.843 118.702 120.400 0.242 0.000 2.317 495 D HA 0.142 4.782 4.640 0.000 0.000 0.211 495 D C 1.261 177.718 176.300 0.263 0.000 0.966 495 D CA 1.402 55.543 54.000 0.234 0.000 0.876 495 D CB -0.255 40.695 40.800 0.250 0.000 0.927 495 D HN 0.729 nan 8.370 nan 0.000 0.519 496 G N -0.264 108.679 108.800 0.239 0.000 2.296 496 G HA2 -0.204 3.756 3.960 0.000 0.000 0.188 496 G HA3 -0.204 3.756 3.960 0.000 0.000 0.188 496 G C 0.268 175.306 174.900 0.230 0.000 1.000 496 G CA 0.115 45.319 45.100 0.173 0.000 0.672 496 G HN 0.381 nan 8.290 nan 0.000 0.483 497 S N 0.844 116.726 115.700 0.304 0.000 2.579 497 S HA 0.673 5.143 4.470 0.000 0.000 0.275 497 S C 0.510 175.280 174.600 0.283 0.000 1.345 497 S CA 0.158 58.510 58.200 0.254 0.000 1.031 497 S CB 0.963 64.232 63.200 0.114 0.000 0.892 497 S HN 0.598 nan 8.310 nan 0.000 0.529 498 R N 0.670 121.277 120.500 0.179 0.000 2.774 498 R HA 0.654 4.994 4.340 0.000 0.000 0.272 498 R C -1.332 175.002 176.300 0.058 0.000 1.000 498 R CA -0.679 55.489 56.100 0.113 0.000 0.906 498 R CB 1.535 31.860 30.300 0.041 0.000 1.227 498 R HN 0.468 nan 8.270 nan 0.000 0.468 499 I N 2.452 123.036 120.570 0.023 0.000 2.478 499 I HA 0.368 4.538 4.170 0.000 0.000 0.287 499 I C -1.126 174.958 176.117 -0.056 0.000 1.042 499 I CA -0.697 60.572 61.300 -0.052 0.000 1.067 499 I CB 1.916 39.907 38.000 -0.016 0.000 1.233 499 I HN 0.355 nan 8.210 nan 0.000 0.431 500 I N 6.169 126.682 120.570 -0.096 0.000 2.433 500 I HA 0.407 4.577 4.170 0.000 0.000 0.292 500 I C -0.849 175.230 176.117 -0.063 0.000 1.001 500 I CA -0.168 61.129 61.300 -0.005 0.000 1.119 500 I CB 1.375 39.367 38.000 -0.014 0.000 1.289 500 I HN 0.229 nan 8.210 nan 0.000 0.438 501 F N 5.152 125.180 119.950 0.130 0.000 2.444 501 F HA 0.619 5.146 4.527 0.000 0.000 0.342 501 F C 0.228 176.121 175.800 0.155 0.000 1.121 501 F CA -0.484 57.590 58.000 0.123 0.000 0.997 501 F CB 1.297 40.325 39.000 0.047 0.000 1.130 501 F HN 0.198 nan 8.300 nan 0.000 0.454 502 R N 3.853 124.550 120.500 0.329 0.000 2.483 502 R HA 0.401 4.741 4.340 0.000 0.000 0.303 502 R C -1.630 174.804 176.300 0.224 0.000 0.987 502 R CA -1.085 55.185 56.100 0.283 0.000 0.881 502 R CB 2.101 32.612 30.300 0.352 0.000 1.177 502 R HN 0.438 nan 8.270 nan 0.000 0.451 503 L N 2.818 124.151 121.223 0.183 0.000 2.302 503 L HA 0.228 4.568 4.340 0.000 0.000 0.285 503 L C -0.236 176.706 176.870 0.119 0.000 1.090 503 L CA 0.263 55.188 54.840 0.140 0.000 0.866 503 L CB 1.191 43.316 42.059 0.111 0.000 1.244 503 L HN 0.487 nan 8.230 nan 0.000 0.435 504 S N 3.861 119.633 115.700 0.120 0.000 4.120 504 S HA 0.292 4.762 4.470 0.000 0.000 0.215 504 S C 0.771 175.422 174.600 0.085 0.000 1.347 504 S CA -0.218 58.045 58.200 0.105 0.000 0.889 504 S CB -0.505 62.763 63.200 0.112 0.000 1.585 504 S HN 0.797 nan 8.310 nan 0.000 0.447 505 G N 2.486 111.330 108.800 0.074 0.000 2.358 505 G HA2 0.369 4.329 3.960 0.000 0.000 0.273 505 G HA3 0.369 4.329 3.960 0.000 0.000 0.273 505 G C 0.266 175.197 174.900 0.052 0.000 1.215 505 G CA -0.557 44.578 45.100 0.059 0.000 0.910 505 G HN 0.468 nan 8.290 nan 0.000 0.467 506 T N 0.472 115.054 114.554 0.047 0.000 2.753 506 T HA 0.487 4.837 4.350 0.000 0.000 0.297 506 T C 0.818 175.538 174.700 0.033 0.000 0.981 506 T CA -0.261 61.864 62.100 0.041 0.000 0.956 506 T CB 1.664 70.557 68.868 0.041 0.000 0.936 506 T HN 0.544 nan 8.240 nan 0.000 0.463 507 G N 2.010 110.829 108.800 0.030 0.000 3.197 507 G HA2 0.443 4.404 3.960 0.000 0.000 0.257 507 G HA3 0.443 4.404 3.960 0.000 0.000 0.257 507 G C 0.414 175.329 174.900 0.024 0.000 0.835 507 G CA -0.468 44.648 45.100 0.027 0.000 2.001 507 G HN 0.819 nan 8.290 nan 0.000 0.625 508 S N -0.918 114.796 115.700 0.024 0.000 2.571 508 S HA 0.140 4.610 4.470 0.000 0.000 0.205 508 S C 1.569 176.182 174.600 0.021 0.000 0.865 508 S CA 0.483 58.696 58.200 0.021 0.000 1.315 508 S CB -0.269 62.943 63.200 0.020 0.000 0.952 508 S HN 0.726 nan 8.310 nan 0.000 0.363 509 A N 0.738 123.573 122.820 0.025 0.000 2.140 509 A HA 0.818 5.138 4.320 0.000 0.000 0.199 509 A C 1.062 178.663 177.584 0.028 0.000 1.416 509 A CA 1.135 53.187 52.037 0.026 0.000 1.018 509 A CB 0.542 19.559 19.000 0.029 0.000 1.117 509 A HN 1.087 nan 8.150 nan 0.000 0.480 510 G N -1.077 107.742 108.800 0.032 0.000 2.579 510 G HA2 0.564 4.524 3.960 0.000 0.000 0.080 510 G HA3 0.564 4.524 3.960 0.000 0.000 0.080 510 G C -0.892 174.031 174.900 0.039 0.000 1.040 510 G CA 0.263 45.382 45.100 0.033 0.000 1.118 510 G HN 1.669 nan 8.290 nan 0.000 0.485 511 A N -0.189 122.658 122.820 0.045 0.000 2.579 511 A HA 0.686 5.006 4.320 0.000 0.000 0.288 511 A C -0.431 177.194 177.584 0.068 0.000 1.079 511 A CA 0.334 52.403 52.037 0.054 0.000 0.889 511 A CB 0.730 19.757 19.000 0.046 0.000 1.439 511 A HN 1.117 nan 8.150 nan 0.000 0.399 512 T N 3.062 117.665 114.554 0.081 0.000 2.851 512 T HA 0.450 4.800 4.350 0.000 0.000 0.298 512 T C 0.269 175.042 174.700 0.122 0.000 0.977 512 T CA 0.499 62.658 62.100 0.099 0.000 1.126 512 T CB 0.086 69.011 68.868 0.094 0.000 0.916 512 T HN 0.431 nan 8.240 nan 0.000 0.529 513 I N 4.073 124.737 120.570 0.157 0.000 2.312 513 I HA 0.347 4.517 4.170 0.000 0.000 0.290 513 I C 0.665 176.909 176.117 0.211 0.000 1.008 513 I CA -0.490 60.927 61.300 0.196 0.000 1.226 513 I CB 0.869 38.981 38.000 0.187 0.000 1.371 513 I HN 0.312 nan 8.210 nan 0.000 0.468 514 R N 5.580 126.148 120.500 0.114 0.000 2.246 514 R HA 0.452 4.792 4.340 0.000 0.000 0.332 514 R C -1.085 175.052 176.300 -0.272 0.000 0.974 514 R CA -0.922 55.110 56.100 -0.114 0.000 0.837 514 R CB 1.594 31.797 30.300 -0.161 0.000 1.145 514 R HN 0.390 nan 8.270 nan 0.000 0.467 515 L N 4.846 125.880 121.223 -0.314 0.000 2.265 515 L HA 0.355 4.695 4.340 0.000 0.000 0.289 515 L C -1.484 175.046 176.870 -0.566 0.000 1.033 515 L CA -0.432 54.137 54.840 -0.452 0.000 0.814 515 L CB 0.491 42.416 42.059 -0.223 0.000 1.203 515 L HN 0.432 nan 8.230 nan 0.000 0.423 516 Y N 6.029 126.102 120.300 -0.378 0.000 2.331 516 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 516 Y C -0.092 175.526 175.900 -0.470 0.000 0.976 516 Y CA -0.983 56.870 58.100 -0.412 0.000 1.137 516 Y CB 1.286 39.616 38.460 -0.216 0.000 1.172 516 Y HN 0.294 nan 8.280 nan 0.000 0.478 517 I N 3.354 123.644 120.570 -0.466 0.000 2.389 517 I HA 0.210 4.380 4.170 0.000 0.000 0.288 517 I C -0.916 175.034 176.117 -0.278 0.000 0.999 517 I CA -0.695 60.400 61.300 -0.342 0.000 1.129 517 I CB 1.630 39.416 38.000 -0.357 0.000 1.288 517 I HN 0.611 nan 8.210 nan 0.000 0.444 518 D N 5.227 125.603 120.400 -0.040 0.000 2.440 518 D HA 0.420 5.060 4.640 0.000 0.000 0.239 518 D C -0.655 175.737 176.300 0.153 0.000 1.084 518 D CA -0.178 53.926 54.000 0.172 0.000 0.843 518 D CB 1.246 42.201 40.800 0.259 0.000 1.097 518 D HN 0.503 nan 8.370 nan 0.000 0.531 519 S N 3.233 119.053 115.700 0.200 0.000 2.707 519 S HA 0.293 4.763 4.470 0.000 0.000 0.312 519 S C -0.625 174.164 174.600 0.315 0.000 1.116 519 S CA -0.933 57.390 58.200 0.206 0.000 1.078 519 S CB 0.521 63.778 63.200 0.095 0.000 0.997 519 S HN 0.387 nan 8.310 nan 0.000 0.477 520 Y N 2.302 122.711 120.300 0.181 0.000 2.436 520 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 520 Y C 0.134 176.138 175.900 0.174 0.000 1.049 520 Y CA -0.052 58.151 58.100 0.172 0.000 1.294 520 Y CB 0.758 39.298 38.460 0.134 0.000 1.179 520 Y HN 0.795 nan 8.280 nan 0.000 0.520 521 E N 4.248 124.115 120.200 -0.555 0.000 2.224 521 E HA 0.284 4.634 4.350 0.000 0.000 0.265 521 E C -0.396 175.829 176.600 -0.624 0.000 0.878 521 E CA -0.529 55.652 56.400 -0.366 0.000 0.759 521 E CB 1.643 31.375 29.700 0.052 0.000 1.164 521 E HN 0.495 nan 8.360 nan 0.000 0.414 522 K N 2.511 122.682 120.400 -0.382 0.000 2.367 522 K HA 0.163 4.483 4.320 0.000 0.000 0.195 522 K C -0.381 176.141 176.600 -0.130 0.000 1.060 522 K CA -0.027 56.119 56.287 -0.235 0.000 1.022 522 K CB 0.275 32.755 32.500 -0.034 0.000 0.894 522 K HN 0.531 nan 8.250 nan 0.000 0.540 523 D N 0.194 120.532 120.400 -0.104 0.000 2.455 523 D HA -0.065 4.576 4.640 0.000 0.000 0.241 523 D C 0.915 177.157 176.300 -0.096 0.000 1.138 523 D CA 0.304 54.257 54.000 -0.078 0.000 0.877 523 D CB 0.812 41.581 40.800 -0.053 0.000 1.187 523 D HN 0.131 nan 8.370 nan 0.000 0.451 524 N N 3.259 121.894 118.700 -0.109 0.000 2.149 524 N HA -0.206 4.534 4.740 0.000 0.000 0.188 524 N C 1.416 176.918 175.510 -0.013 0.000 1.019 524 N CA 2.008 54.970 53.050 -0.147 0.000 0.857 524 N CB -0.088 38.346 38.487 -0.089 0.000 0.997 524 N HN 0.439 nan 8.380 nan 0.000 0.426 525 A N 0.365 123.190 122.820 0.009 0.000 1.855 525 A HA 0.022 4.342 4.320 0.000 0.000 0.213 525 A C 2.084 179.697 177.584 0.049 0.000 1.195 525 A CA 0.991 53.052 52.037 0.041 0.000 0.610 525 A CB -0.341 18.672 19.000 0.022 0.000 0.837 525 A HN 0.281 nan 8.150 nan 0.000 0.444 526 K N -0.387 120.027 120.400 0.024 0.000 2.211 526 K HA 0.024 4.345 4.320 0.000 0.000 0.203 526 K C 1.689 178.365 176.600 0.127 0.000 1.050 526 K CA 0.875 57.182 56.287 0.033 0.000 0.945 526 K CB -0.331 32.155 32.500 -0.023 0.000 0.732 526 K HN 0.503 nan 8.250 nan 0.000 0.451 527 I N 1.878 122.517 120.570 0.115 0.000 2.236 527 I HA -0.354 3.816 4.170 0.000 0.000 0.249 527 I C 1.678 177.843 176.117 0.079 0.000 1.102 527 I CA 1.279 62.636 61.300 0.094 0.000 1.365 527 I CB -0.144 37.872 38.000 0.028 0.000 1.051 527 I HN 0.262 nan 8.210 nan 0.000 0.420 528 N N 0.128 118.935 118.700 0.178 0.000 2.398 528 N HA -0.015 4.726 4.740 0.000 0.000 0.188 528 N C 0.550 176.182 175.510 0.203 0.000 1.122 528 N CA 0.190 53.364 53.050 0.206 0.000 0.866 528 N CB 0.242 38.882 38.487 0.254 0.000 0.970 528 N HN 0.346 nan 8.380 nan 0.000 0.462 529 Q N 0.884 120.811 119.800 0.211 0.000 2.407 529 Q HA 0.078 4.418 4.340 0.000 0.000 0.214 529 Q C -0.320 175.813 176.000 0.222 0.000 1.043 529 Q CA -0.181 55.724 55.803 0.170 0.000 0.983 529 Q CB 0.279 29.064 28.738 0.079 0.000 1.211 529 Q HN 0.088 nan 8.270 nan 0.000 0.564 530 D N 0.621 121.099 120.400 0.129 0.000 2.488 530 D HA -0.034 4.606 4.640 0.000 0.000 0.238 530 D C -1.543 174.825 176.300 0.112 0.000 1.138 530 D CA -0.934 53.140 54.000 0.123 0.000 0.873 530 D CB 0.776 41.613 40.800 0.062 0.000 1.183 530 D HN 0.208 nan 8.370 nan 0.000 0.458 531 P HA -0.192 nan 4.420 nan 0.000 0.216 531 P C 0.903 178.224 177.300 0.035 0.000 1.153 531 P CA 1.125 64.363 63.100 0.229 0.000 0.848 531 P CB 0.231 32.100 31.700 0.281 0.000 0.787 532 Q N -0.206 119.614 119.800 0.032 0.000 2.167 532 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 532 Q C 2.426 178.400 176.000 -0.044 0.000 0.970 532 Q CA 0.837 56.643 55.803 0.004 0.000 0.855 532 Q CB -1.487 27.270 28.738 0.032 0.000 0.911 532 Q HN 0.183 nan 8.270 nan 0.000 0.438 533 V N 0.966 120.844 119.914 -0.061 0.000 2.270 533 V HA -0.236 3.884 4.120 0.000 0.000 0.245 533 V C 2.273 178.271 176.094 -0.160 0.000 1.043 533 V CA 1.529 63.776 62.300 -0.087 0.000 1.014 533 V CB -0.453 31.327 31.823 -0.072 0.000 0.645 533 V HN 0.327 nan 8.190 nan 0.000 0.447 534 M N -0.941 118.490 119.600 -0.282 0.000 2.279 534 M HA -0.083 4.397 4.480 0.000 0.000 0.264 534 M C 2.027 178.129 176.300 -0.330 0.000 1.062 534 M CA 1.718 56.745 55.300 -0.455 0.000 1.099 534 M CB -0.933 31.020 32.600 -1.080 0.000 1.394 534 M HN 0.292 nan 8.290 nan 0.000 0.426 535 L N -0.759 120.326 121.223 -0.230 0.000 2.375 535 L HA 0.074 4.414 4.340 0.000 0.000 0.215 535 L C 2.648 179.432 176.870 -0.143 0.000 1.108 535 L CA 0.175 54.914 54.840 -0.168 0.000 0.830 535 L CB -0.617 41.360 42.059 -0.137 0.000 0.959 535 L HN 0.195 nan 8.230 nan 0.000 0.457 536 A N 1.150 123.906 122.820 -0.107 0.000 1.903 536 A HA -0.176 4.144 4.320 0.000 0.000 0.219 536 A C -0.118 177.427 177.584 -0.066 0.000 1.191 536 A CA 1.901 53.895 52.037 -0.071 0.000 0.638 536 A CB -1.734 17.239 19.000 -0.045 0.000 0.823 536 A HN 0.243 nan 8.150 nan 0.000 0.451 537 P HA -0.149 nan 4.420 nan 0.000 0.214 537 P C 1.473 178.736 177.300 -0.062 0.000 1.163 537 P CA 0.961 64.054 63.100 -0.013 0.000 0.889 537 P CB -0.138 31.588 31.700 0.045 0.000 0.790 538 L N -1.666 119.466 121.223 -0.150 0.000 2.275 538 L HA -0.103 4.237 4.340 0.000 0.000 0.215 538 L C 2.191 178.926 176.870 -0.225 0.000 1.119 538 L CA 0.934 55.589 54.840 -0.309 0.000 0.790 538 L CB -0.494 41.323 42.059 -0.405 0.000 0.919 538 L HN -0.019 nan 8.230 nan 0.000 0.443 539 I N -1.098 119.364 120.570 -0.180 0.000 2.333 539 I HA -0.202 3.968 4.170 0.000 0.000 0.246 539 I C 2.652 178.727 176.117 -0.069 0.000 1.106 539 I CA 1.167 62.365 61.300 -0.171 0.000 1.411 539 I CB -0.206 37.678 38.000 -0.195 0.000 1.082 539 I HN 0.253 nan 8.210 nan 0.000 0.420 540 S N 1.369 117.044 115.700 -0.042 0.000 2.368 540 S HA -0.085 4.385 4.470 0.000 0.000 0.224 540 S C 2.032 176.633 174.600 0.003 0.000 1.029 540 S CA 0.805 59.006 58.200 0.002 0.000 0.988 540 S CB -0.831 62.375 63.200 0.011 0.000 0.838 540 S HN 0.360 nan 8.310 nan 0.000 0.462 541 I N 2.532 123.077 120.570 -0.042 0.000 2.264 541 I HA -0.205 3.965 4.170 0.000 0.000 0.248 541 I C 3.024 179.113 176.117 -0.048 0.000 1.111 541 I CA 1.243 62.502 61.300 -0.068 0.000 1.382 541 I CB -0.686 37.174 38.000 -0.234 0.000 1.060 541 I HN 0.415 nan 8.210 nan 0.000 0.418 542 A N 0.617 123.425 122.820 -0.020 0.000 1.972 542 A HA -0.125 4.195 4.320 0.000 0.000 0.219 542 A C 2.232 179.934 177.584 0.197 0.000 1.169 542 A CA 1.214 53.328 52.037 0.129 0.000 0.635 542 A CB -0.407 18.640 19.000 0.079 0.000 0.810 542 A HN 0.320 nan 8.150 nan 0.000 0.446 543 L N -0.995 120.294 121.223 0.110 0.000 2.209 543 L HA 0.013 4.354 4.340 0.000 0.000 0.207 543 L C 2.294 179.197 176.870 0.055 0.000 1.094 543 L CA 1.264 56.154 54.840 0.083 0.000 0.790 543 L CB -0.864 41.238 42.059 0.073 0.000 0.932 543 L HN 0.314 nan 8.230 nan 0.000 0.447 544 K N -0.088 120.353 120.400 0.070 0.000 2.288 544 K HA -0.050 4.270 4.320 0.000 0.000 0.201 544 K C 1.879 178.555 176.600 0.127 0.000 1.048 544 K CA 0.671 57.014 56.287 0.092 0.000 0.956 544 K CB 0.133 32.705 32.500 0.120 0.000 0.746 544 K HN 0.151 nan 8.250 nan 0.000 0.461 545 V N 0.489 120.477 119.914 0.124 0.000 2.795 545 V HA -0.078 4.042 4.120 0.000 0.000 0.243 545 V C 2.031 178.132 176.094 0.011 0.000 1.069 545 V CA 1.724 64.118 62.300 0.157 0.000 1.089 545 V CB 0.145 32.088 31.823 0.201 0.000 0.756 545 V HN 0.430 nan 8.190 nan 0.000 0.471 546 S N -0.751 114.903 115.700 -0.077 0.000 2.436 546 S HA -0.092 4.378 4.470 0.000 0.000 0.228 546 S C 0.866 175.362 174.600 -0.173 0.000 1.014 546 S CA 0.537 58.578 58.200 -0.265 0.000 0.950 546 S CB -0.159 62.741 63.200 -0.500 0.000 0.784 546 S HN 0.686 nan 8.310 nan 0.000 0.504 547 Q N 0.049 119.801 119.800 -0.080 0.000 2.459 547 Q HA -0.136 4.204 4.340 0.000 0.000 0.322 547 Q C 0.380 176.329 176.000 -0.085 0.000 1.427 547 Q CA 0.661 56.429 55.803 -0.057 0.000 0.861 547 Q CB -2.481 26.229 28.738 -0.048 0.000 1.137 547 Q HN 0.654 nan 8.270 nan 0.000 0.394 548 L N -0.250 120.919 121.223 -0.089 0.000 2.095 548 L HA -0.133 4.207 4.340 0.000 0.000 0.204 548 L C 2.315 179.126 176.870 -0.098 0.000 1.080 548 L CA 1.303 56.069 54.840 -0.123 0.000 0.759 548 L CB -0.014 41.952 42.059 -0.155 0.000 0.914 548 L HN 0.345 nan 8.230 nan 0.000 0.439 549 Q N -0.091 119.674 119.800 -0.057 0.000 2.291 549 Q HA -0.175 4.166 4.340 0.000 0.000 0.205 549 Q C 1.581 177.564 176.000 -0.028 0.000 0.970 549 Q CA 1.247 57.030 55.803 -0.032 0.000 0.876 549 Q CB 0.281 29.015 28.738 -0.006 0.000 0.935 549 Q HN 0.553 nan 8.270 nan 0.000 0.455 550 E N -0.225 119.954 120.200 -0.033 0.000 2.025 550 E HA 0.013 4.363 4.350 0.000 0.000 0.198 550 E C 1.932 178.509 176.600 -0.038 0.000 0.955 550 E CA 0.646 57.028 56.400 -0.030 0.000 0.862 550 E CB -0.439 29.244 29.700 -0.028 0.000 0.837 550 E HN 0.134 nan 8.360 nan 0.000 0.488 551 R N 0.237 120.707 120.500 -0.051 0.000 2.211 551 R HA -0.081 4.259 4.340 0.000 0.000 0.240 551 R C 1.477 177.748 176.300 -0.050 0.000 1.144 551 R CA 1.752 57.821 56.100 -0.052 0.000 0.992 551 R CB -0.378 29.882 30.300 -0.068 0.000 0.869 551 R HN 0.421 nan 8.270 nan 0.000 0.462 552 T N -5.257 109.262 114.554 -0.058 0.000 3.058 552 T HA 0.248 4.598 4.350 0.000 0.000 0.278 552 T C 1.241 175.918 174.700 -0.037 0.000 0.974 552 T CA 0.281 62.352 62.100 -0.048 0.000 0.893 552 T CB 1.180 70.009 68.868 -0.065 0.000 1.138 552 T HN 0.285 nan 8.240 nan 0.000 0.529 553 G N 2.422 111.201 108.800 -0.035 0.000 2.205 553 G HA2 -0.295 3.665 3.960 0.000 0.000 0.269 553 G HA3 -0.295 3.665 3.960 0.000 0.000 0.269 553 G C 0.280 175.173 174.900 -0.012 0.000 0.977 553 G CA 0.106 45.195 45.100 -0.019 0.000 0.652 553 G HN 0.615 nan 8.290 nan 0.000 0.539 554 R N 0.333 120.816 120.500 -0.027 0.000 2.438 554 R HA 0.402 4.743 4.340 0.000 0.000 0.287 554 R C 1.752 178.072 176.300 0.033 0.000 1.077 554 R CA 0.707 56.812 56.100 0.008 0.000 1.034 554 R CB 0.858 31.152 30.300 -0.010 0.000 0.993 554 R HN 0.498 nan 8.270 nan 0.000 0.459 555 T N -0.786 113.815 114.554 0.079 0.000 2.990 555 T HA 0.245 4.595 4.350 0.000 0.000 0.237 555 T C 0.882 175.676 174.700 0.156 0.000 1.009 555 T CA 0.235 62.387 62.100 0.086 0.000 1.195 555 T CB 0.206 69.104 68.868 0.049 0.000 0.885 555 T HN 0.541 nan 8.240 nan 0.000 0.424 556 A N 2.738 125.641 122.820 0.137 0.000 2.330 556 A HA 0.789 5.109 4.320 0.000 0.000 0.329 556 A C -2.680 174.918 177.584 0.024 0.000 1.135 556 A CA -2.125 49.959 52.037 0.079 0.000 0.817 556 A CB 0.801 19.780 19.000 -0.035 0.000 1.269 556 A HN 0.407 nan 8.150 nan 0.000 0.469 557 P HA 0.247 nan 4.420 nan 0.000 0.281 557 P C 0.393 177.430 177.300 -0.440 0.000 1.249 557 P CA -0.126 62.506 63.100 -0.781 0.000 0.810 557 P CB 1.113 32.041 31.700 -1.288 0.000 1.008 558 T N 0.224 114.579 114.554 -0.332 0.000 2.708 558 T HA 0.002 4.353 4.350 0.000 0.000 0.266 558 T C 0.985 175.545 174.700 -0.234 0.000 1.037 558 T CA 1.131 63.110 62.100 -0.201 0.000 1.146 558 T CB -0.180 68.618 68.868 -0.118 0.000 0.865 558 T HN 0.298 nan 8.240 nan 0.000 0.435 559 V N 0.483 120.229 119.914 -0.281 0.000 3.007 559 V HA 0.544 4.664 4.120 0.000 0.000 0.311 559 V C -0.820 175.088 176.094 -0.310 0.000 1.120 559 V CA -1.128 61.022 62.300 -0.250 0.000 0.980 559 V CB 2.604 34.334 31.823 -0.155 0.000 1.033 559 V HN 0.220 nan 8.190 nan 0.000 0.429 560 I N 1.841 122.256 120.570 -0.259 0.000 2.545 560 I HA 0.696 4.866 4.170 0.000 0.000 0.292 560 I C -0.164 175.907 176.117 -0.076 0.000 1.040 560 I CA -0.108 61.068 61.300 -0.208 0.000 1.068 560 I CB 2.617 40.449 38.000 -0.280 0.000 1.251 560 I HN 0.720 nan 8.210 nan 0.000 0.424 561 T N 0.000 114.570 114.554 0.027 0.000 3.816 561 T HA 0.000 4.350 4.350 0.000 0.000 0.228 561 T CA 0.000 62.156 62.100 0.093 0.000 1.349 561 T CB 0.000 68.998 68.868 0.217 0.000 0.612 561 T HN 0.000 nan 8.240 nan 0.000 0.658