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 1c47_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIVTVKTKA YPDQKPGTSG LRKRVKVFQS STNYAENFIQ SIISTVEPAQ DATA SEQUENCE RQEATLVVGG DGRFYMKEAI QLIVRIAAAN GIGRLVIGQN GILSTPAVSC DATA SEQUENCE IIRKIKAIGG IILTASHNPG 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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.330 62.300 0.049 0.000 1.235 1 V CB 0.000 31.858 31.823 0.058 0.000 1.184 2 K N 3.537 123.940 120.400 0.005 0.000 2.098 2 K HA 0.822 5.142 4.320 0.000 0.000 0.261 2 K C -1.046 175.541 176.600 -0.021 0.000 0.987 2 K CA -0.626 55.658 56.287 -0.005 0.000 0.916 2 K CB 2.104 34.601 32.500 -0.004 0.000 1.039 2 K HN 0.590 nan 8.250 nan 0.000 0.455 3 I N 3.023 123.578 120.570 -0.024 0.000 2.390 3 I HA 0.174 4.344 4.170 0.000 0.000 0.283 3 I C -0.840 175.253 176.117 -0.039 0.000 1.016 3 I CA -1.148 60.129 61.300 -0.038 0.000 1.151 3 I CB 1.727 39.703 38.000 -0.039 0.000 1.293 3 I HN 0.422 nan 8.210 nan 0.000 0.458 4 V N 5.886 125.772 119.914 -0.046 0.000 2.630 4 V HA 0.497 4.617 4.120 0.000 0.000 0.305 4 V C 0.067 176.101 176.094 -0.101 0.000 1.046 4 V CA -0.034 62.230 62.300 -0.060 0.000 0.934 4 V CB 2.366 34.158 31.823 -0.051 0.000 1.003 4 V HN 0.716 nan 8.190 nan 0.000 0.451 5 T N 5.616 120.099 114.554 -0.119 0.000 2.749 5 T HA 0.479 4.830 4.350 0.000 0.000 0.287 5 T C -0.453 174.094 174.700 -0.255 0.000 0.970 5 T CA -0.253 61.739 62.100 -0.181 0.000 0.980 5 T CB 1.143 69.936 68.868 -0.125 0.000 0.924 5 T HN 0.467 nan 8.240 nan 0.000 0.456 6 V N 5.168 124.786 119.914 -0.494 0.000 2.383 6 V HA 0.290 4.410 4.120 0.000 0.000 0.275 6 V C 0.474 176.323 176.094 -0.409 0.000 1.036 6 V CA -1.002 60.982 62.300 -0.527 0.000 0.889 6 V CB 0.952 32.285 31.823 -0.816 0.000 0.985 6 V HN 0.652 nan 8.190 nan 0.000 0.459 7 K N 2.796 123.086 120.400 -0.183 0.000 2.368 7 K HA 0.356 4.677 4.320 0.000 0.000 0.282 7 K C 0.100 176.694 176.600 -0.011 0.000 1.035 7 K CA 0.267 56.503 56.287 -0.085 0.000 0.973 7 K CB 1.302 33.773 32.500 -0.049 0.000 0.957 7 K HN 0.794 nan 8.250 nan 0.000 0.474 8 T N 1.965 116.552 114.554 0.054 0.000 2.907 8 T HA 0.433 4.784 4.350 0.000 0.000 0.290 8 T C -1.077 173.674 174.700 0.085 0.000 1.066 8 T CA -0.783 61.399 62.100 0.137 0.000 1.012 8 T CB 1.130 70.176 68.868 0.297 0.000 1.184 8 T HN 0.365 nan 8.240 nan 0.000 0.522 9 K N 1.585 122.029 120.400 0.074 0.000 2.244 9 K HA 0.701 5.021 4.320 0.000 0.000 0.260 9 K C -0.266 176.318 176.600 -0.028 0.000 0.951 9 K CA -0.739 55.545 56.287 -0.004 0.000 0.826 9 K CB 1.770 34.234 32.500 -0.061 0.000 1.108 9 K HN 0.722 nan 8.250 nan 0.000 0.433 10 A N 2.770 125.578 122.820 -0.021 0.000 2.406 10 A HA 0.246 4.567 4.320 0.000 0.000 0.243 10 A C -0.987 176.554 177.584 -0.072 0.000 1.082 10 A CA 0.233 52.289 52.037 0.031 0.000 0.786 10 A CB 0.065 19.084 19.000 0.032 0.000 1.029 10 A HN 0.644 nan 8.150 nan 0.000 0.495 11 Y N 0.651 120.995 120.300 0.073 0.000 2.393 11 Y HA 0.408 4.959 4.550 0.000 0.000 0.341 11 Y C -1.404 174.563 175.900 0.112 0.000 0.988 11 Y CA -1.570 56.594 58.100 0.106 0.000 1.078 11 Y CB 2.193 40.747 38.460 0.156 0.000 1.203 11 Y HN 0.552 nan 8.280 nan 0.000 0.453 12 P HA -0.076 nan 4.420 nan 0.000 0.226 12 P C 0.436 177.936 177.300 0.334 0.000 1.161 12 P CA 1.177 64.404 63.100 0.213 0.000 0.804 12 P CB 0.425 32.205 31.700 0.133 0.000 0.829 13 D N -0.624 119.959 120.400 0.305 0.000 2.325 13 D HA -0.045 4.595 4.640 0.000 0.000 0.225 13 D C 0.785 177.171 176.300 0.144 0.000 1.096 13 D CA -0.031 54.101 54.000 0.220 0.000 0.844 13 D CB -0.519 40.367 40.800 0.142 0.000 0.925 13 D HN 0.161 nan 8.370 nan 0.000 0.513 14 Q N 1.053 120.983 119.800 0.216 0.000 2.600 14 Q HA 0.040 4.380 4.340 0.000 0.000 0.276 14 Q C -0.255 175.689 176.000 -0.093 0.000 1.006 14 Q CA -0.065 55.719 55.803 -0.031 0.000 0.942 14 Q CB -0.128 28.598 28.738 -0.021 0.000 1.383 14 Q HN 0.121 nan 8.270 nan 0.000 0.414 15 K N 1.684 121.838 120.400 -0.410 0.000 2.285 15 K HA 0.220 4.540 4.320 0.000 0.000 0.286 15 K C -2.465 173.878 176.600 -0.429 0.000 1.072 15 K CA -2.014 53.717 56.287 -0.928 0.000 0.913 15 K CB 0.758 32.484 32.500 -1.291 0.000 1.067 15 K HN -0.031 nan 8.250 nan 0.000 0.479 16 P HA 0.090 nan 4.420 nan 0.000 0.270 16 P C -0.197 177.079 177.300 -0.039 0.000 1.242 16 P CA -0.248 62.846 63.100 -0.010 0.000 0.768 16 P CB 1.265 33.116 31.700 0.251 0.000 0.820 17 G N 2.006 110.788 108.800 -0.031 0.000 2.621 17 G HA2 0.238 4.198 3.960 0.000 0.000 0.271 17 G HA3 0.238 4.198 3.960 0.000 0.000 0.271 17 G C 1.218 176.144 174.900 0.042 0.000 1.236 17 G CA -0.043 45.053 45.100 -0.006 0.000 0.958 17 G HN 0.476 nan 8.290 nan 0.000 0.512 18 T N -2.129 112.457 114.554 0.053 0.000 2.737 18 T HA -0.147 4.203 4.350 0.000 0.000 0.269 18 T C 1.636 176.381 174.700 0.076 0.000 1.040 18 T CA 1.801 63.941 62.100 0.067 0.000 1.142 18 T CB -0.193 68.725 68.868 0.084 0.000 0.861 18 T HN 0.211 nan 8.240 nan 0.000 0.456 19 S N 1.340 117.087 115.700 0.077 0.000 2.489 19 S HA 0.604 5.074 4.470 0.000 0.000 0.237 19 S C 0.787 175.423 174.600 0.060 0.000 1.220 19 S CA -0.217 58.026 58.200 0.071 0.000 1.231 19 S CB -0.243 63.007 63.200 0.083 0.000 0.900 19 S HN 1.137 nan 8.310 nan 0.000 0.492 20 G N 1.242 110.092 108.800 0.085 0.000 2.728 20 G HA2 -0.187 3.773 3.960 0.000 0.000 0.294 20 G HA3 -0.187 3.773 3.960 0.000 0.000 0.294 20 G C -0.619 174.324 174.900 0.072 0.000 1.342 20 G CA -0.851 44.318 45.100 0.116 0.000 0.866 20 G HN 0.484 nan 8.290 nan 0.000 0.534 21 L N 0.639 121.905 121.223 0.071 0.000 2.423 21 L HA 0.621 4.961 4.340 0.000 0.000 0.249 21 L C 1.078 177.962 176.870 0.023 0.000 1.276 21 L CA -0.421 54.372 54.840 -0.078 0.000 1.199 21 L CB -0.327 41.473 42.059 -0.432 0.000 1.407 21 L HN 0.523 nan 8.230 nan 0.000 0.410 22 R N 2.931 123.438 120.500 0.011 0.000 2.449 22 R HA 0.445 4.785 4.340 0.000 0.000 0.296 22 R C -0.644 175.706 176.300 0.084 0.000 1.047 22 R CA 0.197 56.315 56.100 0.031 0.000 1.018 22 R CB 0.316 30.609 30.300 -0.012 0.000 0.962 22 R HN 0.366 nan 8.270 nan 0.000 0.428 23 K N 1.205 121.724 120.400 0.199 0.000 2.572 23 K HA 0.222 4.542 4.320 0.000 0.000 0.263 23 K C -1.372 175.377 176.600 0.248 0.000 0.932 23 K CA -0.847 55.544 56.287 0.174 0.000 0.838 23 K CB 0.914 33.473 32.500 0.099 0.000 1.366 23 K HN 0.570 nan 8.250 nan 0.000 0.425 24 R N 2.334 122.893 120.500 0.099 0.000 2.537 24 R HA 0.040 4.380 4.340 0.000 0.000 0.281 24 R C 0.549 176.950 176.300 0.167 0.000 0.988 24 R CA -0.284 55.875 56.100 0.099 0.000 1.077 24 R CB -0.115 30.191 30.300 0.010 0.000 0.932 24 R HN 0.292 nan 8.270 nan 0.000 0.409 25 V N 2.233 122.272 119.914 0.208 0.000 2.428 25 V HA -0.335 3.785 4.120 0.000 0.000 0.255 25 V C 2.444 178.555 176.094 0.027 0.000 1.080 25 V CA 2.394 64.795 62.300 0.168 0.000 1.083 25 V CB -0.785 31.145 31.823 0.179 0.000 0.665 25 V HN 0.814 nan 8.190 nan 0.000 0.461 26 K N 0.567 120.962 120.400 -0.008 0.000 2.074 26 K HA -0.179 4.141 4.320 0.000 0.000 0.209 26 K C 1.807 178.298 176.600 -0.181 0.000 1.048 26 K CA 1.986 58.226 56.287 -0.079 0.000 0.926 26 K CB -0.739 31.718 32.500 -0.072 0.000 0.713 26 K HN 0.393 nan 8.250 nan 0.000 0.444 27 V N 0.208 119.954 119.914 -0.280 0.000 2.515 27 V HA -0.178 3.943 4.120 0.000 0.000 0.250 27 V C 2.030 177.679 176.094 -0.741 0.000 1.058 27 V CA 1.739 63.666 62.300 -0.623 0.000 1.064 27 V CB -0.661 30.648 31.823 -0.857 0.000 0.675 27 V HN 0.172 nan 8.190 nan 0.000 0.461 28 F N 1.057 120.781 119.950 -0.378 0.000 2.163 28 F HA -0.139 4.388 4.527 0.000 0.000 0.297 28 F C 2.683 178.224 175.800 -0.431 0.000 1.094 28 F CA 1.697 59.503 58.000 -0.324 0.000 1.290 28 F CB -0.170 38.505 39.000 -0.541 0.000 1.017 28 F HN 0.245 nan 8.300 nan 0.000 0.483 29 Q N -1.648 117.976 119.800 -0.293 0.000 2.396 29 Q HA 0.077 4.417 4.340 0.000 0.000 0.209 29 Q C 1.665 177.619 176.000 -0.076 0.000 0.906 29 Q CA 1.000 56.691 55.803 -0.188 0.000 0.927 29 Q CB -0.042 28.594 28.738 -0.171 0.000 1.069 29 Q HN 0.149 nan 8.270 nan 0.000 0.523 30 S N 1.088 116.722 115.700 -0.110 0.000 2.404 30 S HA 0.073 4.543 4.470 0.000 0.000 0.223 30 S C 0.659 175.224 174.600 -0.059 0.000 1.040 30 S CA 0.080 58.236 58.200 -0.073 0.000 0.957 30 S CB 0.280 63.427 63.200 -0.089 0.000 0.826 30 S HN 0.283 nan 8.310 nan 0.000 0.491 31 S N 2.939 118.564 115.700 -0.126 0.000 2.455 31 S HA 0.223 4.694 4.470 0.000 0.000 0.278 31 S C 0.066 174.732 174.600 0.109 0.000 1.216 31 S CA -0.274 57.909 58.200 -0.028 0.000 1.055 31 S CB 0.726 63.799 63.200 -0.211 0.000 0.939 31 S HN 0.275 nan 8.310 nan 0.000 0.494 32 T N 4.791 119.447 114.554 0.171 0.000 2.908 32 T HA 0.029 4.379 4.350 0.000 0.000 0.301 32 T C 0.860 175.720 174.700 0.266 0.000 1.019 32 T CA 0.243 62.453 62.100 0.185 0.000 1.152 32 T CB -0.165 68.795 68.868 0.154 0.000 0.966 32 T HN 0.733 nan 8.240 nan 0.000 0.540 33 N N 0.431 119.251 118.700 0.200 0.000 2.753 33 N HA -0.211 4.529 4.740 0.000 0.000 0.251 33 N C 0.267 175.854 175.510 0.129 0.000 1.097 33 N CA 0.944 54.093 53.050 0.165 0.000 0.786 33 N CB -1.661 36.976 38.487 0.251 0.000 1.137 33 N HN 0.728 nan 8.380 nan 0.000 0.566 34 Y N 0.681 120.936 120.300 -0.076 0.000 2.060 34 Y HA -0.021 4.529 4.550 0.000 0.000 0.276 34 Y C 2.256 178.107 175.900 -0.082 0.000 1.127 34 Y CA 2.620 60.526 58.100 -0.322 0.000 1.104 34 Y CB -0.788 37.401 38.460 -0.453 0.000 0.983 34 Y HN 0.214 nan 8.280 nan 0.000 0.483 35 A N -0.010 122.919 122.820 0.182 0.000 1.902 35 A HA -0.225 4.095 4.320 0.000 0.000 0.217 35 A C 1.987 179.607 177.584 0.059 0.000 1.181 35 A CA 1.990 54.190 52.037 0.271 0.000 0.623 35 A CB -0.849 18.419 19.000 0.446 0.000 0.818 35 A HN 0.591 nan 8.150 nan 0.000 0.443 36 E N 0.395 120.554 120.200 -0.069 0.000 2.070 36 E HA -0.199 4.151 4.350 0.000 0.000 0.197 36 E C 1.965 178.370 176.600 -0.324 0.000 1.004 36 E CA 1.679 57.885 56.400 -0.324 0.000 0.805 36 E CB -0.296 29.003 29.700 -0.668 0.000 0.744 36 E HN 0.690 nan 8.360 nan 0.000 0.451 37 N N -0.625 117.954 118.700 -0.202 0.000 2.084 37 N HA -0.155 4.585 4.740 0.000 0.000 0.190 37 N C 1.732 177.231 175.510 -0.019 0.000 1.030 37 N CA 0.918 53.925 53.050 -0.072 0.000 0.849 37 N CB -0.207 38.305 38.487 0.041 0.000 1.012 37 N HN 0.085 nan 8.380 nan 0.000 0.423 38 F N 2.129 121.961 119.950 -0.196 0.000 2.186 38 F HA -0.001 4.526 4.527 0.000 0.000 0.299 38 F C 2.115 177.849 175.800 -0.110 0.000 1.090 38 F CA 0.799 58.711 58.000 -0.146 0.000 1.307 38 F CB -0.293 38.613 39.000 -0.157 0.000 1.019 38 F HN -0.065 nan 8.300 nan 0.000 0.489 39 I N -0.147 120.357 120.570 -0.109 0.000 2.179 39 I HA -0.308 3.862 4.170 0.000 0.000 0.242 39 I C 2.441 178.419 176.117 -0.231 0.000 1.088 39 I CA 1.559 62.743 61.300 -0.193 0.000 1.357 39 I CB -0.572 37.375 38.000 -0.087 0.000 1.051 39 I HN 0.152 nan 8.210 nan 0.000 0.409 40 Q N 1.030 120.730 119.800 -0.168 0.000 2.135 40 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 40 Q C 2.157 178.069 176.000 -0.146 0.000 0.981 40 Q CA 2.338 58.074 55.803 -0.113 0.000 0.856 40 Q CB -0.261 28.461 28.738 -0.027 0.000 0.902 40 Q HN 0.382 nan 8.270 nan 0.000 0.425 41 S N 0.015 115.603 115.700 -0.186 0.000 2.368 41 S HA -0.118 4.352 4.470 0.000 0.000 0.225 41 S C 1.842 176.251 174.600 -0.318 0.000 1.030 41 S CA 1.398 59.475 58.200 -0.204 0.000 0.999 41 S CB -0.385 62.703 63.200 -0.187 0.000 0.844 41 S HN 0.446 nan 8.310 nan 0.000 0.459 42 I N 1.363 121.620 120.570 -0.521 0.000 2.142 42 I HA -0.192 3.978 4.170 0.000 0.000 0.240 42 I C 2.009 177.840 176.117 -0.477 0.000 1.078 42 I CA 1.360 62.258 61.300 -0.671 0.000 1.343 42 I CB -0.473 36.993 38.000 -0.891 0.000 1.046 42 I HN 0.227 nan 8.210 nan 0.000 0.405 43 I N 0.218 120.591 120.570 -0.328 0.000 2.454 43 I HA -0.239 3.931 4.170 0.000 0.000 0.254 43 I C 2.434 178.474 176.117 -0.127 0.000 1.156 43 I CA 0.973 62.160 61.300 -0.189 0.000 1.433 43 I CB -0.352 37.571 38.000 -0.128 0.000 1.082 43 I HN 0.146 nan 8.210 nan 0.000 0.432 44 S N 0.144 115.766 115.700 -0.130 0.000 2.447 44 S HA -0.150 4.320 4.470 0.000 0.000 0.233 44 S C 2.130 176.692 174.600 -0.063 0.000 1.006 44 S CA 1.748 59.902 58.200 -0.076 0.000 0.957 44 S CB -0.461 62.700 63.200 -0.064 0.000 0.773 44 S HN 0.662 nan 8.310 nan 0.000 0.507 45 T N -0.195 114.305 114.554 -0.090 0.000 3.051 45 T HA 0.036 4.386 4.350 0.000 0.000 0.269 45 T C 0.608 175.307 174.700 -0.002 0.000 1.127 45 T CA 0.273 62.350 62.100 -0.039 0.000 1.107 45 T CB -0.475 68.372 68.868 -0.035 0.000 0.898 45 T HN 0.068 nan 8.240 nan 0.000 0.517 46 V N 3.010 122.917 119.914 -0.012 0.000 2.405 46 V HA 0.193 4.313 4.120 0.000 0.000 0.264 46 V C 0.653 176.754 176.094 0.012 0.000 1.048 46 V CA -0.977 61.333 62.300 0.017 0.000 0.966 46 V CB 0.692 32.526 31.823 0.018 0.000 1.015 46 V HN 0.469 nan 8.190 nan 0.000 0.477 47 E N 8.203 128.414 120.200 0.019 0.000 2.585 47 E HA -0.040 4.310 4.350 0.000 0.000 0.252 47 E C -1.407 175.202 176.600 0.014 0.000 0.981 47 E CA -1.148 55.261 56.400 0.015 0.000 0.943 47 E CB 1.221 30.932 29.700 0.018 0.000 0.923 47 E HN 0.396 nan 8.360 nan 0.000 0.486 48 P HA -0.277 nan 4.420 nan 0.000 0.219 48 P C 0.907 178.216 177.300 0.016 0.000 1.158 48 P CA 2.362 65.468 63.100 0.010 0.000 0.895 48 P CB 0.006 31.709 31.700 0.006 0.000 0.792 49 A N -0.846 121.983 122.820 0.016 0.000 2.024 49 A HA -0.236 4.085 4.320 0.000 0.000 0.220 49 A C 2.052 179.651 177.584 0.025 0.000 1.164 49 A CA 1.570 53.618 52.037 0.019 0.000 0.643 49 A CB -1.112 17.898 19.000 0.016 0.000 0.806 49 A HN 0.320 nan 8.150 nan 0.000 0.451 50 Q N -1.209 118.607 119.800 0.026 0.000 2.360 50 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 50 Q C 1.850 177.873 176.000 0.038 0.000 0.915 50 Q CA -0.125 55.697 55.803 0.032 0.000 0.943 50 Q CB 0.198 28.955 28.738 0.031 0.000 1.064 50 Q HN 0.623 nan 8.270 nan 0.000 0.511 51 R N 0.300 120.822 120.500 0.036 0.000 2.075 51 R HA -0.154 4.186 4.340 0.000 0.000 0.232 51 R C 2.081 178.417 176.300 0.059 0.000 1.126 51 R CA 1.146 57.272 56.100 0.043 0.000 0.963 51 R CB -0.041 30.276 30.300 0.029 0.000 0.858 51 R HN 0.123 nan 8.270 nan 0.000 0.435 52 Q N 1.299 121.134 119.800 0.059 0.000 2.061 52 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 52 Q C 1.160 177.205 176.000 0.074 0.000 0.984 52 Q CA 1.592 57.440 55.803 0.075 0.000 0.846 52 Q CB 0.074 28.855 28.738 0.073 0.000 0.902 52 Q HN 0.156 nan 8.270 nan 0.000 0.421 53 E N -0.300 119.936 120.200 0.060 0.000 2.403 53 E HA 0.228 4.578 4.350 0.000 0.000 0.187 53 E C -0.754 175.877 176.600 0.051 0.000 1.073 53 E CA 0.326 56.757 56.400 0.052 0.000 0.888 53 E CB 0.097 29.822 29.700 0.043 0.000 1.035 53 E HN 0.310 nan 8.360 nan 0.000 0.471 54 A N 0.642 123.499 122.820 0.061 0.000 2.305 54 A HA 0.507 4.827 4.320 0.000 0.000 0.322 54 A C 0.026 177.653 177.584 0.071 0.000 1.187 54 A CA -0.341 51.732 52.037 0.061 0.000 0.825 54 A CB 0.996 20.035 19.000 0.064 0.000 1.164 54 A HN -0.061 nan 8.150 nan 0.000 0.498 55 T N 2.788 117.378 114.554 0.060 0.000 2.823 55 T HA 0.561 4.911 4.350 0.000 0.000 0.279 55 T C -0.494 174.245 174.700 0.066 0.000 0.998 55 T CA -0.110 62.025 62.100 0.059 0.000 0.994 55 T CB 0.586 69.477 68.868 0.037 0.000 0.960 55 T HN 0.471 nan 8.240 nan 0.000 0.448 56 L N 3.235 124.504 121.223 0.077 0.000 2.341 56 L HA 0.612 4.952 4.340 0.000 0.000 0.278 56 L C -0.561 176.349 176.870 0.066 0.000 1.005 56 L CA -1.076 53.816 54.840 0.086 0.000 0.818 56 L CB 1.912 44.034 42.059 0.106 0.000 1.259 56 L HN 0.349 nan 8.230 nan 0.000 0.418 57 V N 4.304 124.252 119.914 0.058 0.000 2.439 57 V HA 0.435 4.555 4.120 0.000 0.000 0.282 57 V C -0.032 176.090 176.094 0.046 0.000 1.039 57 V CA -0.506 61.818 62.300 0.041 0.000 0.913 57 V CB 1.784 33.622 31.823 0.026 0.000 0.983 57 V HN 0.413 nan 8.190 nan 0.000 0.460 58 V N 3.309 123.245 119.914 0.037 0.000 2.735 58 V HA 1.023 5.144 4.120 0.000 0.000 0.310 58 V C 0.342 176.449 176.094 0.023 0.000 1.061 58 V CA 0.009 62.330 62.300 0.034 0.000 0.913 58 V CB 1.818 33.663 31.823 0.036 0.000 1.005 58 V HN 1.142 nan 8.190 nan 0.000 0.428 59 G N 1.622 110.432 108.800 0.018 0.000 2.387 59 G HA2 0.690 4.650 3.960 0.000 0.000 0.294 59 G HA3 0.690 4.650 3.960 0.000 0.000 0.294 59 G C -0.817 174.087 174.900 0.007 0.000 1.509 59 G CA 0.159 45.267 45.100 0.014 0.000 0.806 59 G HN 1.147 nan 8.290 nan 0.000 0.546 60 G N -1.123 107.685 108.800 0.013 0.000 2.727 60 G HA2 0.565 4.525 3.960 0.000 0.000 0.289 60 G HA3 0.565 4.525 3.960 0.000 0.000 0.289 60 G C -0.047 174.876 174.900 0.038 0.000 1.418 60 G CA 0.391 45.497 45.100 0.009 0.000 0.818 60 G HN 0.800 nan 8.290 nan 0.000 0.486 61 D N -1.488 118.948 120.400 0.060 0.000 2.352 61 D HA 0.265 4.905 4.640 0.000 0.000 0.232 61 D C 1.649 178.016 176.300 0.113 0.000 1.055 61 D CA 0.848 54.922 54.000 0.125 0.000 0.891 61 D CB -0.029 40.896 40.800 0.208 0.000 0.897 61 D HN 1.519 nan 8.370 nan 0.000 0.529 62 G N 0.774 109.607 108.800 0.055 0.000 2.176 62 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 62 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 62 G C 0.441 175.297 174.900 -0.073 0.000 0.979 62 G CA 0.105 45.198 45.100 -0.011 0.000 0.641 62 G HN 0.761 nan 8.290 nan 0.000 0.530 63 R N -0.704 119.789 120.500 -0.011 0.000 2.801 63 R HA 0.551 4.891 4.340 0.000 0.000 0.273 63 R C 0.758 177.142 176.300 0.140 0.000 1.080 63 R CA -0.312 55.778 56.100 -0.016 0.000 1.197 63 R CB 0.348 30.821 30.300 0.288 0.000 1.109 63 R HN 0.446 nan 8.270 nan 0.000 0.535 64 F N 1.050 121.016 119.950 0.026 0.000 2.628 64 F HA -0.103 4.424 4.527 0.000 0.000 0.362 64 F C 0.847 176.690 175.800 0.072 0.000 1.148 64 F CA 1.218 59.239 58.000 0.034 0.000 1.352 64 F CB 0.023 39.039 39.000 0.027 0.000 1.081 64 F HN 0.800 nan 8.300 nan 0.000 0.605 65 Y N 2.587 122.233 120.300 -1.089 0.000 4.167 65 Y HA -0.489 4.061 4.550 0.000 0.000 0.343 65 Y C 1.846 177.414 175.900 -0.553 0.000 1.160 65 Y CA 1.526 59.026 58.100 -1.000 0.000 1.963 65 Y CB -1.518 36.191 38.460 -1.252 0.000 0.922 65 Y HN 0.693 nan 8.280 nan 0.000 0.443 66 M N 0.773 120.272 119.600 -0.167 0.000 2.106 66 M HA -0.311 4.169 4.480 0.000 0.000 0.259 66 M C 1.765 177.957 176.300 -0.180 0.000 1.068 66 M CA 2.682 57.999 55.300 0.028 0.000 1.100 66 M CB -0.209 32.458 32.600 0.111 0.000 1.351 66 M HN 0.429 nan 8.290 nan 0.000 0.404 67 K N -0.368 119.890 120.400 -0.236 0.000 2.057 67 K HA -0.171 4.149 4.320 0.000 0.000 0.206 67 K C 1.762 178.186 176.600 -0.295 0.000 1.050 67 K CA 1.576 57.736 56.287 -0.212 0.000 0.935 67 K CB -0.202 32.198 32.500 -0.167 0.000 0.715 67 K HN 0.293 nan 8.250 nan 0.000 0.439 68 E N 0.911 120.824 120.200 -0.479 0.000 2.106 68 E HA -0.117 4.233 4.350 0.000 0.000 0.192 68 E C 1.889 178.170 176.600 -0.532 0.000 0.984 68 E CA 1.262 57.361 56.400 -0.501 0.000 0.806 68 E CB -0.238 29.095 29.700 -0.613 0.000 0.750 68 E HN 0.338 nan 8.360 nan 0.000 0.458 69 A N 0.519 122.882 122.820 -0.763 0.000 1.902 69 A HA -0.159 4.161 4.320 0.000 0.000 0.217 69 A C 2.243 179.716 177.584 -0.184 0.000 1.181 69 A CA 1.222 53.002 52.037 -0.430 0.000 0.623 69 A CB -0.657 18.174 19.000 -0.281 0.000 0.818 69 A HN 0.218 nan 8.150 nan 0.000 0.443 70 I N -0.490 119.987 120.570 -0.155 0.000 2.226 70 I HA -0.276 3.894 4.170 0.000 0.000 0.245 70 I C 2.588 178.658 176.117 -0.079 0.000 1.100 70 I CA 1.147 62.400 61.300 -0.078 0.000 1.374 70 I CB -0.326 37.638 38.000 -0.059 0.000 1.057 70 I HN 0.319 nan 8.210 nan 0.000 0.413 71 Q N 0.405 120.138 119.800 -0.112 0.000 2.170 71 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 71 Q C 2.340 178.290 176.000 -0.082 0.000 0.976 71 Q CA 1.393 57.141 55.803 -0.092 0.000 0.858 71 Q CB -0.282 28.395 28.738 -0.102 0.000 0.907 71 Q HN 0.565 nan 8.270 nan 0.000 0.433 72 L N -0.352 120.813 121.223 -0.095 0.000 2.072 72 L HA -0.124 4.216 4.340 0.000 0.000 0.205 72 L C 2.284 179.118 176.870 -0.060 0.000 1.079 72 L CA 0.644 55.441 54.840 -0.072 0.000 0.752 72 L CB -0.337 41.680 42.059 -0.070 0.000 0.906 72 L HN 0.160 nan 8.230 nan 0.000 0.436 73 I N -0.964 119.577 120.570 -0.048 0.000 2.226 73 I HA -0.275 3.895 4.170 0.000 0.000 0.245 73 I C 2.434 178.541 176.117 -0.017 0.000 1.100 73 I CA 1.055 62.337 61.300 -0.030 0.000 1.374 73 I CB -0.326 37.669 38.000 -0.008 0.000 1.057 73 I HN 0.003 nan 8.210 nan 0.000 0.413 74 V N 0.924 120.836 119.914 -0.003 0.000 2.255 74 V HA -0.296 3.824 4.120 0.000 0.000 0.247 74 V C 2.576 178.623 176.094 -0.079 0.000 1.051 74 V CA 1.996 64.323 62.300 0.044 0.000 1.018 74 V CB -0.810 31.034 31.823 0.036 0.000 0.641 74 V HN 0.375 nan 8.190 nan 0.000 0.445 75 R N -0.306 120.133 120.500 -0.102 0.000 2.073 75 R HA -0.093 4.247 4.340 0.000 0.000 0.234 75 R C 2.240 178.454 176.300 -0.144 0.000 1.134 75 R CA 1.763 57.780 56.100 -0.138 0.000 0.952 75 R CB -0.463 29.788 30.300 -0.081 0.000 0.850 75 R HN 0.438 nan 8.270 nan 0.000 0.433 76 I N 0.568 121.083 120.570 -0.091 0.000 2.252 76 I HA -0.205 3.965 4.170 0.000 0.000 0.245 76 I C 2.623 178.669 176.117 -0.118 0.000 1.102 76 I CA 1.115 62.376 61.300 -0.066 0.000 1.385 76 I CB -0.373 37.599 38.000 -0.046 0.000 1.064 76 I HN 0.183 nan 8.210 nan 0.000 0.414 77 A N 0.782 123.526 122.820 -0.128 0.000 1.933 77 A HA -0.171 4.149 4.320 0.000 0.000 0.218 77 A C 2.527 179.918 177.584 -0.322 0.000 1.175 77 A CA 1.908 53.868 52.037 -0.129 0.000 0.628 77 A CB -0.834 18.160 19.000 -0.010 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 A N -0.071 122.341 122.820 -0.679 0.000 1.858 78 A HA 0.165 4.485 4.320 0.000 0.000 0.216 78 A C 2.521 179.798 177.584 -0.512 0.000 1.190 78 A CA 2.155 53.479 52.037 -1.188 0.000 0.617 78 A CB -1.153 17.031 19.000 -1.360 0.000 0.827 78 A HN 1.132 nan 8.150 nan 0.000 0.443 79 A N -0.389 122.242 122.820 -0.314 0.000 2.019 79 A HA -0.157 4.163 4.320 0.000 0.000 0.219 79 A C 1.877 179.392 177.584 -0.114 0.000 1.164 79 A CA 1.467 53.405 52.037 -0.165 0.000 0.644 79 A CB -0.649 18.287 19.000 -0.106 0.000 0.805 79 A HN 0.630 nan 8.150 nan 0.000 0.449 80 N N -1.179 117.451 118.700 -0.116 0.000 2.494 80 N HA 0.042 4.782 4.740 0.000 0.000 0.182 80 N C 1.111 176.588 175.510 -0.054 0.000 1.076 80 N CA 0.959 53.968 53.050 -0.067 0.000 0.908 80 N CB 0.238 38.691 38.487 -0.057 0.000 0.967 80 N HN 0.625 nan 8.380 nan 0.000 0.449 81 G N 0.499 109.255 108.800 -0.072 0.000 2.184 81 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 81 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 81 G C 0.016 174.927 174.900 0.018 0.000 0.995 81 G CA -0.553 44.534 45.100 -0.021 0.000 0.651 81 G HN 0.135 nan 8.290 nan 0.000 0.511 82 I N 2.565 123.142 120.570 0.010 0.000 2.587 82 I HA 0.232 4.402 4.170 0.000 0.000 0.284 82 I C 1.962 178.224 176.117 0.242 0.000 1.134 82 I CA 1.092 62.454 61.300 0.103 0.000 1.410 82 I CB 0.402 38.471 38.000 0.114 0.000 1.392 82 I HN 0.123 nan 8.210 nan 0.000 0.545 83 G N 7.249 116.172 108.800 0.206 0.000 2.408 83 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 83 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 83 G C 0.914 175.946 174.900 0.219 0.000 1.150 83 G CA 0.184 45.423 45.100 0.232 0.000 0.776 83 G HN 0.575 nan 8.290 nan 0.000 0.542 84 R N -0.786 119.802 120.500 0.147 0.000 2.604 84 R HA 0.561 4.901 4.340 0.000 0.000 0.281 84 R C -1.748 174.569 176.300 0.029 0.000 1.020 84 R CA -0.671 55.432 56.100 0.005 0.000 0.899 84 R CB 1.179 31.474 30.300 -0.008 0.000 1.205 84 R HN 0.057 nan 8.270 nan 0.000 0.450 85 L N 4.450 125.632 121.223 -0.068 0.000 2.333 85 L HA 0.499 4.839 4.340 0.000 0.000 0.280 85 L C -0.642 176.213 176.870 -0.025 0.000 1.004 85 L CA -1.181 53.663 54.840 0.007 0.000 0.820 85 L CB 2.139 44.233 42.059 0.059 0.000 1.247 85 L HN 0.345 nan 8.230 nan 0.000 0.416 86 V N 5.388 125.304 119.914 0.004 0.000 2.333 86 V HA 0.413 4.533 4.120 0.000 0.000 0.274 86 V C 0.174 176.275 176.094 0.011 0.000 1.028 86 V CA -0.117 62.183 62.300 0.000 0.000 0.851 86 V CB 1.306 33.133 31.823 0.007 0.000 1.000 86 V HN 0.499 nan 8.190 nan 0.000 0.456 87 I N 3.597 124.171 120.570 0.006 0.000 2.530 87 I HA 0.589 4.759 4.170 0.000 0.000 0.297 87 I C 1.006 177.129 176.117 0.009 0.000 1.011 87 I CA -0.548 60.759 61.300 0.011 0.000 1.107 87 I CB 1.901 39.906 38.000 0.010 0.000 1.285 87 I HN 0.632 nan 8.210 nan 0.000 0.436 88 G N 3.232 112.040 108.800 0.012 0.000 2.527 88 G HA2 0.137 4.097 3.960 0.000 0.000 0.248 88 G HA3 0.137 4.097 3.960 0.000 0.000 0.248 88 G C -0.407 174.491 174.900 -0.003 0.000 1.231 88 G CA -0.306 44.799 45.100 0.009 0.000 0.838 88 G HN 0.673 nan 8.290 nan 0.000 0.570 89 Q N 0.427 120.220 119.800 -0.013 0.000 2.315 89 Q HA -0.045 4.295 4.340 0.000 0.000 0.289 89 Q C 0.447 176.436 176.000 -0.018 0.000 1.044 89 Q CA 0.163 55.956 55.803 -0.017 0.000 0.920 89 Q CB 0.142 28.865 28.738 -0.025 0.000 1.214 89 Q HN 0.708 nan 8.270 nan 0.000 0.392 90 N N 2.201 120.892 118.700 -0.015 0.000 2.753 90 N HA -0.263 4.477 4.740 0.000 0.000 0.251 90 N C 0.629 176.129 175.510 -0.017 0.000 1.097 90 N CA 1.154 54.193 53.050 -0.017 0.000 0.786 90 N CB -1.359 37.116 38.487 -0.020 0.000 1.137 90 N HN 0.995 nan 8.380 nan 0.000 0.566 91 G N -0.155 108.639 108.800 -0.011 0.000 2.212 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 91 G C 0.206 175.109 174.900 0.004 0.000 0.978 91 G CA 0.490 45.586 45.100 -0.007 0.000 0.632 91 G HN 0.500 nan 8.290 nan 0.000 0.537 92 I N 0.884 121.456 120.570 0.004 0.000 2.436 92 I HA 0.459 4.629 4.170 0.000 0.000 0.289 92 I C -0.097 176.046 176.117 0.044 0.000 1.083 92 I CA -0.169 61.145 61.300 0.023 0.000 1.372 92 I CB 0.967 38.973 38.000 0.011 0.000 1.408 92 I HN 0.094 nan 8.210 nan 0.000 0.516 93 L N 6.976 128.241 121.223 0.069 0.000 2.580 93 L HA 0.250 4.590 4.340 0.000 0.000 0.266 93 L C 0.059 176.965 176.870 0.059 0.000 0.955 93 L CA -0.160 54.737 54.840 0.094 0.000 0.886 93 L CB 1.930 44.019 42.059 0.050 0.000 1.263 93 L HN 0.634 nan 8.230 nan 0.000 0.406 94 S N 1.790 117.512 115.700 0.037 0.000 2.585 94 S HA 0.221 4.691 4.470 0.000 0.000 0.273 94 S C 1.085 175.577 174.600 -0.181 0.000 1.339 94 S CA 0.402 58.490 58.200 -0.186 0.000 1.028 94 S CB 1.008 63.814 63.200 -0.657 0.000 0.906 94 S HN 0.712 nan 8.310 nan 0.000 0.528 95 T N 3.551 118.010 114.554 -0.159 0.000 2.665 95 T HA -0.050 4.300 4.350 0.000 0.000 0.268 95 T C -0.935 173.671 174.700 -0.157 0.000 1.035 95 T CA 2.018 64.035 62.100 -0.139 0.000 1.151 95 T CB -1.558 67.233 68.868 -0.128 0.000 0.862 95 T HN 0.638 nan 8.240 nan 0.000 0.438 96 P HA 0.039 nan 4.420 nan 0.000 0.217 96 P C 1.400 178.694 177.300 -0.010 0.000 1.150 96 P CA 1.173 64.218 63.100 -0.091 0.000 0.832 96 P CB -0.218 31.476 31.700 -0.011 0.000 0.787 97 A N -0.499 122.232 122.820 -0.147 0.000 1.898 97 A HA -0.127 4.193 4.320 0.000 0.000 0.216 97 A C 2.299 179.907 177.584 0.041 0.000 1.181 97 A CA 1.663 53.711 52.037 0.019 0.000 0.620 97 A CB -1.673 17.307 19.000 -0.033 0.000 0.819 97 A HN 0.036 nan 8.150 nan 0.000 0.442 98 V N -0.231 119.670 119.914 -0.022 0.000 2.343 98 V HA -0.213 3.907 4.120 0.000 0.000 0.247 98 V C 2.804 178.878 176.094 -0.034 0.000 1.051 98 V CA 2.289 64.578 62.300 -0.019 0.000 1.036 98 V CB -0.872 30.928 31.823 -0.038 0.000 0.654 98 V HN 0.676 nan 8.190 nan 0.000 0.451 99 S N -0.949 114.712 115.700 -0.065 0.000 2.368 99 S HA -0.254 4.216 4.470 0.000 0.000 0.224 99 S C 2.157 176.725 174.600 -0.053 0.000 1.029 99 S CA 1.850 59.994 58.200 -0.094 0.000 0.988 99 S CB -0.655 62.444 63.200 -0.167 0.000 0.838 99 S HN 0.722 nan 8.310 nan 0.000 0.462 100 C N 1.343 120.644 119.300 0.001 0.000 2.413 100 C HA -0.026 4.435 4.460 0.000 0.000 0.277 100 C C 2.430 177.441 174.990 0.035 0.000 1.228 100 C CA 1.116 60.159 59.018 0.042 0.000 1.731 100 C CB -1.683 26.151 27.740 0.156 0.000 2.042 100 C HN 0.712 nan 8.230 nan 0.000 0.468 101 I N 0.807 121.405 120.570 0.047 0.000 2.179 101 I HA -0.183 3.988 4.170 0.000 0.000 0.242 101 I C 2.499 178.624 176.117 0.014 0.000 1.088 101 I CA 1.922 63.244 61.300 0.037 0.000 1.357 101 I CB -0.507 37.519 38.000 0.043 0.000 1.051 101 I HN 0.360 nan 8.210 nan 0.000 0.409 102 I N 0.576 121.144 120.570 -0.002 0.000 2.127 102 I HA -0.321 3.849 4.170 0.000 0.000 0.241 102 I C 2.781 178.889 176.117 -0.014 0.000 1.075 102 I CA 1.629 62.921 61.300 -0.013 0.000 1.334 102 I CB -0.449 37.528 38.000 -0.039 0.000 1.040 102 I HN 0.156 nan 8.210 nan 0.000 0.405 103 R N 0.531 121.019 120.500 -0.021 0.000 2.096 103 R HA -0.197 4.143 4.340 0.000 0.000 0.235 103 R C 2.335 178.632 176.300 -0.005 0.000 1.127 103 R CA 1.368 57.457 56.100 -0.017 0.000 0.968 103 R CB -0.305 29.979 30.300 -0.026 0.000 0.861 103 R HN 0.355 nan 8.270 nan 0.000 0.440 104 K N 1.599 122.000 120.400 0.002 0.000 1.984 104 K HA -0.114 4.206 4.320 0.000 0.000 0.209 104 K C 1.886 178.490 176.600 0.007 0.000 1.046 104 K CA 1.569 57.861 56.287 0.008 0.000 0.934 104 K CB -0.077 32.432 32.500 0.016 0.000 0.717 104 K HN 0.280 nan 8.250 nan 0.000 0.438 105 I N -1.540 119.035 120.570 0.009 0.000 3.735 105 I HA 0.085 4.255 4.170 0.000 0.000 0.310 105 I C -0.682 175.440 176.117 0.008 0.000 1.270 105 I CA -0.131 61.174 61.300 0.009 0.000 1.207 105 I CB 0.124 38.131 38.000 0.011 0.000 1.013 105 I HN 0.061 nan 8.210 nan 0.000 0.452 106 K N 0.807 121.210 120.400 0.005 0.000 3.150 106 K HA -0.160 4.160 4.320 0.000 0.000 0.267 106 K C 0.231 176.836 176.600 0.009 0.000 1.028 106 K CA 0.884 57.174 56.287 0.005 0.000 0.753 106 K CB -2.109 30.395 32.500 0.007 0.000 1.288 106 K HN 0.673 nan 8.250 nan 0.000 0.473 107 A N 0.633 123.457 122.820 0.007 0.000 2.322 107 A HA 0.402 4.722 4.320 0.000 0.000 0.269 107 A C 1.626 179.218 177.584 0.014 0.000 1.094 107 A CA -0.093 51.953 52.037 0.015 0.000 0.807 107 A CB 0.373 19.382 19.000 0.015 0.000 1.047 107 A HN 0.456 nan 8.150 nan 0.000 0.487 108 I N 0.260 120.850 120.570 0.033 0.000 2.614 108 I HA 0.130 4.300 4.170 0.000 0.000 0.258 108 I C 0.944 177.078 176.117 0.029 0.000 1.189 108 I CA 1.638 62.963 61.300 0.042 0.000 1.462 108 I CB -0.028 38.015 38.000 0.071 0.000 1.092 108 I HN 0.866 nan 8.210 nan 0.000 0.442 109 G N -0.972 107.842 108.800 0.022 0.000 2.336 109 G HA2 0.437 4.397 3.960 0.000 0.000 0.286 109 G HA3 0.437 4.397 3.960 0.000 0.000 0.286 109 G C -1.068 173.839 174.900 0.011 0.000 1.269 109 G CA -0.153 44.913 45.100 -0.057 0.000 0.873 109 G HN 0.353 nan 8.290 nan 0.000 0.494 110 G N -1.028 107.770 108.800 -0.005 0.000 2.742 110 G HA2 0.606 4.566 3.960 0.000 0.000 0.296 110 G HA3 0.606 4.566 3.960 0.000 0.000 0.296 110 G C -1.358 173.652 174.900 0.183 0.000 1.436 110 G CA -0.621 44.524 45.100 0.075 0.000 0.928 110 G HN 0.726 nan 8.290 nan 0.000 0.520 111 I N 2.178 122.851 120.570 0.173 0.000 2.354 111 I HA 0.326 4.496 4.170 0.000 0.000 0.286 111 I C -0.315 175.849 176.117 0.078 0.000 1.007 111 I CA -0.557 60.847 61.300 0.174 0.000 1.167 111 I CB 1.378 39.450 38.000 0.119 0.000 1.320 111 I HN 0.224 nan 8.210 nan 0.000 0.458 112 I N 6.626 127.230 120.570 0.056 0.000 2.304 112 I HA 0.195 4.365 4.170 0.000 0.000 0.291 112 I C -0.211 175.878 176.117 -0.047 0.000 1.018 112 I CA -0.769 60.530 61.300 -0.001 0.000 1.260 112 I CB 0.931 38.917 38.000 -0.024 0.000 1.390 112 I HN 0.282 nan 8.210 nan 0.000 0.475 113 L N 5.956 127.138 121.223 -0.069 0.000 2.404 113 L HA 0.295 4.635 4.340 0.000 0.000 0.277 113 L C 0.380 177.086 176.870 -0.273 0.000 1.184 113 L CA 0.629 55.351 54.840 -0.196 0.000 1.013 113 L CB -0.893 41.136 42.059 -0.049 0.000 1.318 113 L HN 0.688 nan 8.230 nan 0.000 0.435 114 T N 0.562 114.924 114.554 -0.320 0.000 2.982 114 T HA 0.630 4.980 4.350 0.000 0.000 0.321 114 T C 0.161 174.712 174.700 -0.248 0.000 1.229 114 T CA -0.010 61.953 62.100 -0.229 0.000 1.044 114 T CB 1.622 70.430 68.868 -0.101 0.000 1.184 114 T HN 0.445 nan 8.240 nan 0.000 0.477 115 A N 3.002 125.696 122.820 -0.210 0.000 2.500 115 A HA 0.672 4.992 4.320 0.000 0.000 0.267 115 A C 1.305 178.750 177.584 -0.232 0.000 1.290 115 A CA 0.748 52.665 52.037 -0.201 0.000 0.928 115 A CB -0.774 18.124 19.000 -0.170 0.000 1.066 115 A HN 1.295 nan 8.150 nan 0.000 0.516 116 S N -0.237 115.365 115.700 -0.163 0.000 4.059 116 S HA -0.303 4.167 4.470 0.000 0.000 0.624 116 S C 1.380 175.862 174.600 -0.197 0.000 2.019 116 S CA 1.491 59.619 58.200 -0.119 0.000 4.197 116 S CB -1.173 62.028 63.200 0.001 0.000 0.215 116 S HN 1.080 nan 8.310 nan 0.000 0.609 117 H N 2.477 121.479 119.070 -0.113 0.000 2.560 117 H HA 0.117 4.673 4.556 0.000 0.000 0.283 117 H C 0.330 175.531 175.328 -0.211 0.000 1.028 117 H CA 1.032 56.991 56.048 -0.149 0.000 1.221 117 H CB -0.950 28.775 29.762 -0.062 0.000 1.363 117 H HN 0.269 nan 8.280 nan 0.000 0.594 118 N N 3.866 122.205 118.700 -0.601 0.000 2.520 118 N HA 0.136 4.876 4.740 0.000 0.000 0.273 118 N C -2.353 172.869 175.510 -0.480 0.000 1.155 118 N CA -1.700 51.060 53.050 -0.483 0.000 0.967 118 N CB 0.638 38.894 38.487 -0.385 0.000 1.092 118 N HN 0.246 nan 8.380 nan 0.000 0.457 119 P HA 0.164 nan 4.420 nan 0.000 0.270 119 P C 0.086 177.354 177.300 -0.054 0.000 1.223 119 P CA -0.239 62.603 63.100 -0.429 0.000 0.785 119 P CB 0.650 32.015 31.700 -0.558 0.000 0.923 120 G N -1.062 107.913 108.800 0.293 0.000 2.932 120 G HA2 0.739 4.699 3.960 0.000 0.000 0.283 120 G HA3 0.739 4.699 3.960 0.000 0.000 0.283 120 G C -0.361 174.669 174.900 0.217 0.000 1.336 120 G CA -0.635 44.701 45.100 0.392 0.000 1.056 120 G HN 0.817 nan 8.290 nan 0.000 0.522 121 G N -1.321 107.589 108.800 0.183 0.000 2.479 121 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 121 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 121 G C -1.990 172.750 174.900 -0.266 0.000 1.295 121 G CA 0.033 45.105 45.100 -0.048 0.000 0.922 121 G HN 0.543 nan 8.290 nan 0.000 0.582 122 P HA -0.057 nan 4.420 nan 0.000 0.216 122 P C 0.921 178.075 177.300 -0.242 0.000 1.150 122 P CA 1.813 64.505 63.100 -0.679 0.000 0.843 122 P CB -0.043 31.314 31.700 -0.573 0.000 0.787 123 N N -1.060 117.545 118.700 -0.157 0.000 2.538 123 N HA 0.239 4.979 4.740 0.000 0.000 0.291 123 N C 0.535 176.023 175.510 -0.036 0.000 1.323 123 N CA -0.069 52.936 53.050 -0.074 0.000 0.934 123 N CB 0.782 39.230 38.487 -0.065 0.000 1.255 123 N HN 0.052 nan 8.380 nan 0.000 0.509 124 G N -0.277 108.522 108.800 -0.002 0.000 3.217 124 G HA2 0.345 4.305 3.960 0.000 0.000 0.213 124 G HA3 0.345 4.305 3.960 0.000 0.000 0.213 124 G C -1.248 173.696 174.900 0.073 0.000 1.294 124 G CA -0.214 44.899 45.100 0.021 0.000 0.987 124 G HN 0.052 nan 8.290 nan 0.000 0.584 125 D N -1.211 119.235 120.400 0.075 0.000 2.272 125 D HA 0.708 5.348 4.640 0.000 0.000 0.247 125 D C -1.352 175.093 176.300 0.241 0.000 0.990 125 D CA -0.211 53.858 54.000 0.115 0.000 0.931 125 D CB 2.045 42.847 40.800 0.003 0.000 1.195 125 D HN 0.103 nan 8.370 nan 0.000 0.477 126 F N -0.331 119.665 119.950 0.078 0.000 2.650 126 F HA 0.721 5.248 4.527 0.000 0.000 0.320 126 F C -0.373 175.415 175.800 -0.019 0.000 1.091 126 F CA -0.207 57.785 58.000 -0.015 0.000 0.962 126 F CB 2.384 41.275 39.000 -0.182 0.000 1.363 126 F HN 0.354 nan 8.300 nan 0.000 0.482 127 G N 2.688 110.942 108.800 -0.911 0.000 2.691 127 G HA2 0.472 4.432 3.960 0.000 0.000 0.298 127 G HA3 0.472 4.432 3.960 0.000 0.000 0.298 127 G C -2.155 172.462 174.900 -0.471 0.000 1.471 127 G CA -0.686 44.171 45.100 -0.406 0.000 0.912 127 G HN 0.651 nan 8.290 nan 0.000 0.553 128 I N 1.753 122.267 120.570 -0.093 0.000 2.347 128 I HA 0.280 4.450 4.170 0.000 0.000 0.283 128 I C 0.304 176.526 176.117 0.175 0.000 1.058 128 I CA -0.612 60.728 61.300 0.066 0.000 1.202 128 I CB 1.437 39.647 38.000 0.350 0.000 1.386 128 I HN 0.311 nan 8.210 nan 0.000 0.475 129 K N 6.956 127.399 120.400 0.072 0.000 2.276 129 K HA 0.306 4.626 4.320 0.000 0.000 0.285 129 K C -1.031 175.686 176.600 0.195 0.000 1.062 129 K CA -0.265 56.089 56.287 0.112 0.000 0.918 129 K CB 0.789 33.303 32.500 0.023 0.000 1.055 129 K HN 0.435 nan 8.250 nan 0.000 0.477 130 F N 4.808 124.780 119.950 0.038 0.000 2.404 130 F HA 0.373 4.900 4.527 0.000 0.000 0.354 130 F C -0.571 175.225 175.800 -0.006 0.000 1.122 130 F CA -0.969 57.032 58.000 0.002 0.000 1.080 130 F CB 0.841 39.832 39.000 -0.015 0.000 1.131 130 F HN 0.574 nan 8.300 nan 0.000 0.471 131 N N 5.357 123.785 118.700 -0.452 0.000 2.466 131 N HA 0.492 5.232 4.740 0.000 0.000 0.294 131 N C -0.697 174.274 175.510 -0.899 0.000 1.129 131 N CA -0.462 52.273 53.050 -0.526 0.000 0.931 131 N CB 1.664 39.994 38.487 -0.262 0.000 1.193 131 N HN 0.558 nan 8.380 nan 0.000 0.500 132 I N -1.943 118.281 120.570 -0.577 0.000 3.204 132 I HA 0.493 4.663 4.170 0.000 0.000 0.313 132 I C 1.343 177.332 176.117 -0.213 0.000 1.082 132 I CA -0.564 60.471 61.300 -0.443 0.000 1.033 132 I CB 0.329 38.155 38.000 -0.289 0.000 1.304 132 I HN 0.393 nan 8.210 nan 0.000 0.536 133 S N 1.437 117.064 115.700 -0.122 0.000 2.400 133 S HA -0.278 4.192 4.470 0.000 0.000 0.234 133 S C 1.497 176.064 174.600 -0.056 0.000 1.049 133 S CA 2.029 60.192 58.200 -0.062 0.000 1.039 133 S CB -1.111 62.072 63.200 -0.029 0.000 0.856 133 S HN 0.917 nan 8.310 nan 0.000 0.465 134 N N 1.375 120.041 118.700 -0.057 0.000 2.521 134 N HA 0.079 4.819 4.740 0.000 0.000 0.188 134 N C 1.184 176.661 175.510 -0.054 0.000 1.146 134 N CA 1.162 54.190 53.050 -0.037 0.000 0.893 134 N CB -0.439 38.040 38.487 -0.013 0.000 0.975 134 N HN 0.548 nan 8.380 nan 0.000 0.451 135 G N -1.505 107.242 108.800 -0.088 0.000 2.258 135 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 135 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 135 G C 0.394 175.205 174.900 -0.147 0.000 1.006 135 G CA 0.135 45.168 45.100 -0.111 0.000 0.620 135 G HN 0.795 nan 8.290 nan 0.000 0.511 136 G N 0.836 109.564 108.800 -0.119 0.000 2.557 136 G HA2 0.663 4.623 3.960 0.000 0.000 0.292 136 G HA3 0.663 4.623 3.960 0.000 0.000 0.292 136 G C -1.987 172.832 174.900 -0.136 0.000 1.237 136 G CA -0.512 44.514 45.100 -0.122 0.000 0.978 136 G HN 0.290 nan 8.290 nan 0.000 0.498 137 P HA 0.248 nan 4.420 nan 0.000 0.269 137 P C -0.148 177.096 177.300 -0.094 0.000 1.215 137 P CA -0.078 62.971 63.100 -0.086 0.000 0.780 137 P CB 0.671 32.364 31.700 -0.012 0.000 0.898 138 A N 4.357 127.112 122.820 -0.108 0.000 2.492 138 A HA 0.356 4.676 4.320 0.000 0.000 0.254 138 A C -1.749 175.839 177.584 0.006 0.000 1.091 138 A CA -0.930 51.069 52.037 -0.063 0.000 0.768 138 A CB -1.268 17.791 19.000 0.097 0.000 1.028 138 A HN 0.427 nan 8.150 nan 0.000 0.498 139 P HA 0.119 nan 4.420 nan 0.000 0.274 139 P C 0.474 177.784 177.300 0.017 0.000 1.256 139 P CA -0.250 62.838 63.100 -0.021 0.000 0.795 139 P CB 0.587 32.266 31.700 -0.035 0.000 1.038 140 E N 0.683 120.882 120.200 -0.001 0.000 2.114 140 E HA -0.257 4.093 4.350 0.000 0.000 0.199 140 E C 1.996 178.632 176.600 0.059 0.000 1.008 140 E CA 1.937 58.358 56.400 0.035 0.000 0.810 140 E CB -0.591 29.124 29.700 0.024 0.000 0.739 140 E HN 0.525 nan 8.360 nan 0.000 0.456 141 A N 1.184 124.031 122.820 0.044 0.000 1.940 141 A HA -0.199 4.121 4.320 0.000 0.000 0.219 141 A C 2.116 179.745 177.584 0.074 0.000 1.176 141 A CA 1.259 53.329 52.037 0.055 0.000 0.631 141 A CB -0.351 18.672 19.000 0.039 0.000 0.814 141 A HN 0.124 nan 8.150 nan 0.000 0.446 142 I N 0.244 120.865 120.570 0.085 0.000 2.296 142 I HA -0.138 4.033 4.170 0.000 0.000 0.242 142 I C 2.798 179.004 176.117 0.149 0.000 1.087 142 I CA 2.038 63.413 61.300 0.124 0.000 1.393 142 I CB -2.061 36.031 38.000 0.155 0.000 1.093 142 I HN 0.492 nan 8.210 nan 0.000 0.421 143 T N -0.732 113.915 114.554 0.156 0.000 2.699 143 T HA -0.262 4.088 4.350 0.000 0.000 0.268 143 T C 1.618 176.437 174.700 0.197 0.000 1.036 143 T CA 1.945 64.153 62.100 0.180 0.000 1.147 143 T CB -0.677 68.281 68.868 0.150 0.000 0.862 143 T HN 0.198 nan 8.240 nan 0.000 0.446 144 D N 1.088 121.594 120.400 0.176 0.000 2.144 144 D HA -0.048 4.592 4.640 0.000 0.000 0.200 144 D C 2.179 178.597 176.300 0.197 0.000 0.978 144 D CA 0.967 55.102 54.000 0.225 0.000 0.833 144 D CB -0.206 40.695 40.800 0.168 0.000 0.961 144 D HN 0.492 nan 8.370 nan 0.000 0.470 145 K N -0.043 120.436 120.400 0.130 0.000 2.097 145 K HA -0.090 4.230 4.320 0.000 0.000 0.205 145 K C 2.072 178.723 176.600 0.085 0.000 1.050 145 K CA 0.929 57.268 56.287 0.086 0.000 0.938 145 K CB -0.076 32.461 32.500 0.062 0.000 0.718 145 K HN 0.210 nan 8.250 nan 0.000 0.442 146 I N 0.336 120.967 120.570 0.101 0.000 2.226 146 I HA -0.272 3.898 4.170 0.000 0.000 0.245 146 I C 2.242 178.491 176.117 0.219 0.000 1.100 146 I CA 1.311 62.651 61.300 0.067 0.000 1.374 146 I CB -0.351 37.651 38.000 0.003 0.000 1.057 146 I HN 0.187 nan 8.210 nan 0.000 0.413 147 F N 1.342 121.361 119.950 0.114 0.000 2.134 147 F HA -0.312 4.215 4.527 0.000 0.000 0.299 147 F C 2.693 178.543 175.800 0.082 0.000 1.097 147 F CA 1.180 59.254 58.000 0.123 0.000 1.264 147 F CB 0.104 39.168 39.000 0.107 0.000 1.001 147 F HN 0.031 nan 8.300 nan 0.000 0.479 148 Q N 0.802 120.600 119.800 -0.003 0.000 2.124 148 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 148 Q C 1.931 177.889 176.000 -0.069 0.000 0.977 148 Q CA 1.754 57.484 55.803 -0.122 0.000 0.850 148 Q CB -0.309 28.401 28.738 -0.047 0.000 0.901 148 Q HN 0.548 nan 8.270 nan 0.000 0.429 149 I N -0.430 120.139 120.570 -0.003 0.000 2.193 149 I HA -0.245 3.925 4.170 0.000 0.000 0.240 149 I C 2.200 178.333 176.117 0.026 0.000 1.084 149 I CA 1.212 62.513 61.300 0.002 0.000 1.365 149 I CB -0.535 37.462 38.000 -0.004 0.000 1.064 149 I HN 0.190 nan 8.210 nan 0.000 0.410 150 S N 0.924 116.674 115.700 0.083 0.000 2.400 150 S HA -0.277 4.193 4.470 0.000 0.000 0.232 150 S C 2.008 176.676 174.600 0.114 0.000 1.025 150 S CA 1.485 59.770 58.200 0.142 0.000 0.993 150 S CB -0.460 62.910 63.200 0.284 0.000 0.808 150 S HN 0.306 nan 8.310 nan 0.000 0.478 151 K N 1.487 121.900 120.400 0.022 0.000 2.147 151 K HA -0.047 4.274 4.320 0.000 0.000 0.205 151 K C 1.751 178.335 176.600 -0.026 0.000 1.049 151 K CA 1.625 57.880 56.287 -0.053 0.000 0.936 151 K CB -0.222 32.109 32.500 -0.283 0.000 0.722 151 K HN 0.718 nan 8.250 nan 0.000 0.446 152 T N -2.456 112.086 114.554 -0.020 0.000 3.145 152 T HA 0.242 4.593 4.350 0.000 0.000 0.281 152 T C 0.471 175.178 174.700 0.011 0.000 1.003 152 T CA -0.601 61.491 62.100 -0.013 0.000 0.901 152 T CB -0.288 68.562 68.868 -0.030 0.000 1.112 152 T HN 0.138 nan 8.240 nan 0.000 0.535 153 I N 2.007 122.599 120.570 0.036 0.000 2.668 153 I HA 0.103 4.273 4.170 0.000 0.000 0.285 153 I C 1.248 177.398 176.117 0.056 0.000 1.168 153 I CA 0.271 61.602 61.300 0.052 0.000 1.424 153 I CB 0.833 38.881 38.000 0.080 0.000 1.377 153 I HN 0.174 nan 8.210 nan 0.000 0.560 154 E N 6.443 126.668 120.200 0.043 0.000 2.340 154 E HA 0.042 4.392 4.350 0.000 0.000 0.198 154 E C -0.301 176.323 176.600 0.040 0.000 0.961 154 E CA 0.430 56.850 56.400 0.032 0.000 0.905 154 E CB 0.510 30.216 29.700 0.011 0.000 0.884 154 E HN 0.865 nan 8.360 nan 0.000 0.491 155 E N -1.142 119.088 120.200 0.050 0.000 2.430 155 E HA 0.375 4.725 4.350 0.000 0.000 0.279 155 E C -1.235 175.417 176.600 0.085 0.000 1.003 155 E CA -1.023 55.389 56.400 0.020 0.000 0.801 155 E CB 1.101 30.769 29.700 -0.053 0.000 1.313 155 E HN 0.018 nan 8.360 nan 0.000 0.459 156 Y N -0.976 119.324 120.300 0.000 0.000 2.562 156 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 156 Y C -1.334 174.554 175.900 -0.019 0.000 1.045 156 Y CA -1.261 56.832 58.100 -0.011 0.000 1.028 156 Y CB 1.450 39.908 38.460 -0.004 0.000 1.297 156 Y HN 0.761 nan 8.280 nan 0.000 0.463 157 A N 3.656 126.536 122.820 0.099 0.000 2.312 157 A HA 0.805 5.125 4.320 0.000 0.000 0.326 157 A C -1.122 176.521 177.584 0.098 0.000 1.172 157 A CA -0.786 51.256 52.037 0.007 0.000 0.821 157 A CB 0.653 19.646 19.000 -0.011 0.000 1.166 157 A HN 0.940 nan 8.150 nan 0.000 0.493 158 I N 0.847 121.436 120.570 0.032 0.000 2.827 158 I HA 0.378 4.548 4.170 0.000 0.000 0.298 158 I C -1.343 174.766 176.117 -0.014 0.000 1.235 158 I CA -0.658 60.678 61.300 0.061 0.000 1.021 158 I CB 2.034 40.162 38.000 0.214 0.000 1.259 158 I HN 0.600 nan 8.210 nan 0.000 0.427 159 C N 7.980 127.252 119.300 -0.047 0.000 2.184 159 C HA 0.308 4.768 4.460 0.000 0.000 0.328 159 C C -1.103 173.861 174.990 -0.043 0.000 1.081 159 C CA -1.056 57.925 59.018 -0.061 0.000 1.533 159 C CB -0.329 27.344 27.740 -0.112 0.000 1.905 159 C HN 0.568 nan 8.230 nan 0.000 0.439 160 P HA -0.147 nan 4.420 nan 0.000 0.215 160 P C 0.933 178.225 177.300 -0.014 0.000 1.153 160 P CA 1.782 64.879 63.100 -0.005 0.000 0.853 160 P CB 0.172 31.875 31.700 0.006 0.000 0.788 161 D N -0.496 119.896 120.400 -0.013 0.000 2.312 161 D HA -0.074 4.567 4.640 0.000 0.000 0.211 161 D C 1.082 177.372 176.300 -0.016 0.000 0.964 161 D CA 0.092 54.089 54.000 -0.005 0.000 0.877 161 D CB -1.172 39.633 40.800 0.008 0.000 0.924 161 D HN 0.211 nan 8.370 nan 0.000 0.515 162 L N 0.568 121.758 121.223 -0.056 0.000 2.410 162 L HA 0.165 4.505 4.340 0.000 0.000 0.273 162 L C 0.084 176.878 176.870 -0.126 0.000 1.144 162 L CA 0.120 54.884 54.840 -0.127 0.000 0.863 162 L CB 0.359 42.284 42.059 -0.223 0.000 1.140 162 L HN -0.159 nan 8.230 nan 0.000 0.463 163 K N 5.273 125.613 120.400 -0.099 0.000 2.756 163 K HA 0.194 4.514 4.320 0.000 0.000 0.218 163 K C -1.194 175.405 176.600 -0.002 0.000 1.057 163 K CA -0.437 55.818 56.287 -0.052 0.000 1.056 163 K CB 1.582 34.076 32.500 -0.010 0.000 1.235 163 K HN 0.452 nan 8.250 nan 0.000 0.547 164 V N 1.947 121.837 119.914 -0.040 0.000 2.924 164 V HA 0.069 4.189 4.120 0.000 0.000 0.305 164 V C -0.343 175.794 176.094 0.071 0.000 1.073 164 V CA 0.237 62.599 62.300 0.103 0.000 1.098 164 V CB 1.309 33.187 31.823 0.091 0.000 1.000 164 V HN 0.625 nan 8.190 nan 0.000 0.484 165 D N 4.990 125.444 120.400 0.090 0.000 2.443 165 D HA 0.210 4.850 4.640 0.000 0.000 0.221 165 D C 0.723 177.041 176.300 0.030 0.000 1.097 165 D CA -0.456 53.570 54.000 0.044 0.000 0.865 165 D CB 1.036 41.859 40.800 0.039 0.000 1.034 165 D HN 0.322 nan 8.370 nan 0.000 0.511 166 L N 3.423 124.653 121.223 0.012 0.000 2.450 166 L HA 0.070 4.410 4.340 0.000 0.000 0.224 166 L C 2.271 179.140 176.870 -0.001 0.000 1.149 166 L CA 1.137 55.979 54.840 0.004 0.000 0.816 166 L CB -1.424 40.629 42.059 -0.009 0.000 0.932 166 L HN 0.577 nan 8.230 nan 0.000 0.449 167 G N -1.259 107.541 108.800 -0.001 0.000 2.448 167 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 167 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 167 G C 0.755 175.652 174.900 -0.004 0.000 1.135 167 G CA 0.072 45.169 45.100 -0.005 0.000 0.784 167 G HN 0.175 nan 8.290 nan 0.000 0.543 168 V N 1.849 121.763 119.914 0.000 0.000 2.407 168 V HA 0.406 4.526 4.120 0.000 0.000 0.278 168 V C 0.248 176.339 176.094 -0.006 0.000 1.037 168 V CA -0.874 61.423 62.300 -0.004 0.000 0.900 168 V CB 1.347 33.168 31.823 -0.003 0.000 0.983 168 V HN 0.143 nan 8.190 nan 0.000 0.459 169 L N 5.919 127.135 121.223 -0.011 0.000 2.464 169 L HA 0.678 5.018 4.340 0.000 0.000 0.264 169 L C 0.898 177.758 176.870 -0.017 0.000 1.199 169 L CA 0.956 55.788 54.840 -0.013 0.000 0.818 169 L CB 0.636 42.687 42.059 -0.013 0.000 1.102 169 L HN 0.912 nan 8.230 nan 0.000 0.473 170 G N 1.141 109.929 108.800 -0.020 0.000 2.462 170 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 170 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 170 G C -1.306 173.571 174.900 -0.038 0.000 1.295 170 G CA -0.745 44.338 45.100 -0.029 0.000 0.941 170 G HN 0.670 nan 8.290 nan 0.000 0.554 171 K N 0.391 120.760 120.400 -0.051 0.000 2.227 171 K HA 0.535 4.855 4.320 0.000 0.000 0.280 171 K C -0.260 176.278 176.600 -0.103 0.000 1.041 171 K CA -0.236 56.009 56.287 -0.070 0.000 0.905 171 K CB 0.598 33.056 32.500 -0.069 0.000 1.068 171 K HN 0.533 nan 8.250 nan 0.000 0.470 172 Q N 3.191 122.917 119.800 -0.123 0.000 2.325 172 Q HA 0.213 4.554 4.340 0.000 0.000 0.270 172 Q C -1.206 174.573 176.000 -0.369 0.000 1.020 172 Q CA -0.608 55.049 55.803 -0.243 0.000 0.785 172 Q CB 2.538 31.179 28.738 -0.161 0.000 1.259 172 Q HN 0.532 nan 8.270 nan 0.000 0.452 173 Q N 2.109 121.619 119.800 -0.484 0.000 2.309 173 Q HA 0.567 4.908 4.340 0.000 0.000 0.264 173 Q C -1.241 174.435 176.000 -0.540 0.000 1.008 173 Q CA -0.449 55.139 55.803 -0.358 0.000 0.853 173 Q CB 1.656 30.284 28.738 -0.184 0.000 1.314 173 Q HN 0.465 nan 8.270 nan 0.000 0.448 174 F N 0.467 120.442 119.950 0.041 0.000 2.540 174 F HA 0.319 4.846 4.527 0.000 0.000 0.317 174 F C -0.505 175.351 175.800 0.093 0.000 1.104 174 F CA -1.047 57.006 58.000 0.088 0.000 0.913 174 F CB 1.793 40.894 39.000 0.169 0.000 1.170 174 F HN 0.401 nan 8.300 nan 0.000 0.450 175 D N 3.277 123.795 120.400 0.198 0.000 2.232 175 D HA 0.545 5.185 4.640 0.000 0.000 0.242 175 D C -0.728 175.641 176.300 0.114 0.000 1.093 175 D CA -0.222 53.849 54.000 0.117 0.000 0.845 175 D CB 1.233 42.062 40.800 0.049 0.000 1.124 175 D HN 0.279 nan 8.370 nan 0.000 0.467 176 L N 1.875 123.151 121.223 0.088 0.000 2.331 176 L HA 0.377 4.717 4.340 0.000 0.000 0.275 176 L C 0.622 177.514 176.870 0.037 0.000 1.022 176 L CA -1.226 53.645 54.840 0.051 0.000 0.812 176 L CB 1.066 43.138 42.059 0.022 0.000 1.257 176 L HN 0.446 nan 8.230 nan 0.000 0.435 177 E N 0.687 120.902 120.200 0.024 0.000 2.442 177 E HA -0.067 4.283 4.350 0.000 0.000 0.262 177 E C -0.229 176.389 176.600 0.029 0.000 1.004 177 E CA -0.260 56.154 56.400 0.024 0.000 0.928 177 E CB -0.054 29.654 29.700 0.014 0.000 0.937 177 E HN 0.612 nan 8.360 nan 0.000 0.446 178 N N 0.918 119.641 118.700 0.039 0.000 2.710 178 N HA -0.179 4.561 4.740 0.000 0.000 0.249 178 N C -1.466 174.085 175.510 0.067 0.000 1.059 178 N CA 1.089 54.169 53.050 0.050 0.000 0.720 178 N CB -0.329 38.177 38.487 0.033 0.000 0.983 178 N HN 0.402 nan 8.380 nan 0.000 0.544 179 K N -0.022 120.425 120.400 0.078 0.000 2.502 179 K HA 0.202 4.522 4.320 0.000 0.000 0.254 179 K C 0.183 176.863 176.600 0.133 0.000 0.947 179 K CA -0.532 55.814 56.287 0.098 0.000 0.834 179 K CB 0.658 33.198 32.500 0.068 0.000 1.112 179 K HN 0.059 nan 8.250 nan 0.000 0.427 180 F N 2.055 122.021 119.950 0.027 0.000 2.407 180 F HA -0.040 4.487 4.527 0.000 0.000 0.299 180 F C 0.141 175.962 175.800 0.035 0.000 1.097 180 F CA 0.956 58.973 58.000 0.027 0.000 1.422 180 F CB 0.549 39.561 39.000 0.021 0.000 1.067 180 F HN 0.220 nan 8.300 nan 0.000 0.539 181 K N 1.552 121.992 120.400 0.067 0.000 2.182 181 K HA 0.330 4.650 4.320 0.000 0.000 0.262 181 K C -2.443 174.175 176.600 0.030 0.000 0.957 181 K CA -2.293 54.000 56.287 0.010 0.000 0.842 181 K CB 0.704 33.263 32.500 0.098 0.000 1.099 181 K HN -0.148 nan 8.250 nan 0.000 0.438 182 P HA 0.107 nan 4.420 nan 0.000 0.277 182 P C -0.885 176.528 177.300 0.188 0.000 1.240 182 P CA -0.486 62.661 63.100 0.078 0.000 0.798 182 P CB 0.432 32.140 31.700 0.013 0.000 0.979 183 F N 1.755 121.758 119.950 0.089 0.000 2.410 183 F HA 0.311 4.838 4.527 0.000 0.000 0.348 183 F C -0.208 175.692 175.800 0.167 0.000 1.106 183 F CA -0.009 58.062 58.000 0.119 0.000 1.163 183 F CB 0.382 39.461 39.000 0.133 0.000 1.129 183 F HN 0.107 nan 8.300 nan 0.000 0.516 184 T N 6.277 120.561 114.554 -0.449 0.000 2.770 184 T HA 0.498 4.848 4.350 0.000 0.000 0.283 184 T C -0.730 173.631 174.700 -0.565 0.000 0.988 184 T CA -0.573 61.297 62.100 -0.384 0.000 0.957 184 T CB 1.186 69.950 68.868 -0.173 0.000 0.930 184 T HN 0.341 nan 8.240 nan 0.000 0.443 185 V N 3.622 123.335 119.914 -0.335 0.000 2.334 185 V HA 0.353 4.473 4.120 0.000 0.000 0.281 185 V C 0.237 176.278 176.094 -0.087 0.000 1.016 185 V CA -0.696 61.484 62.300 -0.201 0.000 0.832 185 V CB 1.260 33.074 31.823 -0.015 0.000 0.999 185 V HN 0.878 nan 8.190 nan 0.000 0.439 186 E N 5.237 125.390 120.200 -0.078 0.000 2.070 186 E HA 0.342 4.692 4.350 0.000 0.000 0.261 186 E C -0.560 176.026 176.600 -0.024 0.000 0.926 186 E CA -0.604 55.768 56.400 -0.048 0.000 0.760 186 E CB 0.655 30.328 29.700 -0.045 0.000 1.133 186 E HN 0.527 nan 8.360 nan 0.000 0.420 187 I N 4.971 125.532 120.570 -0.015 0.000 2.505 187 I HA 0.070 4.240 4.170 0.000 0.000 0.287 187 I C 0.141 176.253 176.117 -0.008 0.000 1.104 187 I CA 0.021 61.317 61.300 -0.007 0.000 1.387 187 I CB 0.507 38.505 38.000 -0.003 0.000 1.404 187 I HN 0.250 nan 8.210 nan 0.000 0.528 188 V N 5.584 125.497 119.914 -0.003 0.000 2.667 188 V HA 0.191 4.311 4.120 0.000 0.000 0.308 188 V C 0.168 176.260 176.094 -0.002 0.000 1.048 188 V CA -0.940 61.361 62.300 0.001 0.000 0.928 188 V CB 2.201 34.030 31.823 0.010 0.000 1.004 188 V HN 0.667 nan 8.190 nan 0.000 0.444 189 D N 1.853 122.250 120.400 -0.004 0.000 2.488 189 D HA 0.018 4.658 4.640 0.000 0.000 0.238 189 D C 1.231 177.515 176.300 -0.027 0.000 1.138 189 D CA 0.656 54.644 54.000 -0.019 0.000 0.873 189 D CB 1.176 41.968 40.800 -0.014 0.000 1.183 189 D HN 0.522 nan 8.370 nan 0.000 0.458 190 S N 1.742 117.399 115.700 -0.073 0.000 2.399 190 S HA -0.104 4.366 4.470 0.000 0.000 0.231 190 S C 1.759 176.255 174.600 -0.172 0.000 1.022 190 S CA 0.693 58.826 58.200 -0.112 0.000 0.983 190 S CB 0.116 63.193 63.200 -0.204 0.000 0.803 190 S HN 0.478 nan 8.310 nan 0.000 0.480 191 V N 0.965 120.755 119.914 -0.208 0.000 3.085 191 V HA 0.045 4.165 4.120 0.000 0.000 0.245 191 V C 2.233 178.415 176.094 0.146 0.000 1.114 191 V CA 0.370 62.612 62.300 -0.097 0.000 1.108 191 V CB -0.449 31.259 31.823 -0.192 0.000 0.798 191 V HN 0.352 nan 8.190 nan 0.000 0.471 192 E N 1.873 122.118 120.200 0.076 0.000 2.094 192 E HA -0.392 3.958 4.350 0.000 0.000 0.232 192 E C 2.205 178.876 176.600 0.119 0.000 1.055 192 E CA 2.472 58.923 56.400 0.086 0.000 0.923 192 E CB -0.336 29.392 29.700 0.048 0.000 0.815 192 E HN 0.457 nan 8.360 nan 0.000 0.502 193 A N -0.042 122.848 122.820 0.116 0.000 1.958 193 A HA -0.241 4.080 4.320 0.000 0.000 0.221 193 A C 2.203 179.884 177.584 0.162 0.000 1.178 193 A CA 2.001 54.105 52.037 0.112 0.000 0.642 193 A CB -1.109 17.954 19.000 0.104 0.000 0.816 193 A HN 0.655 nan 8.150 nan 0.000 0.453 194 Y N 0.196 120.563 120.300 0.113 0.000 2.200 194 Y HA -0.013 4.537 4.550 0.000 0.000 0.290 194 Y C 2.626 178.621 175.900 0.158 0.000 1.137 194 Y CA 1.332 59.522 58.100 0.150 0.000 1.163 194 Y CB -0.355 38.251 38.460 0.242 0.000 0.988 194 Y HN 0.314 nan 8.280 nan 0.000 0.518 195 A N -0.645 122.307 122.820 0.220 0.000 1.898 195 A HA -0.163 4.157 4.320 0.000 0.000 0.216 195 A C 2.183 179.765 177.584 -0.004 0.000 1.181 195 A CA 2.152 54.279 52.037 0.150 0.000 0.620 195 A CB -1.297 17.828 19.000 0.208 0.000 0.819 195 A HN 0.496 nan 8.150 nan 0.000 0.442 196 T N -0.198 114.349 114.554 -0.011 0.000 2.746 196 T HA -0.190 4.160 4.350 0.000 0.000 0.267 196 T C 1.934 176.557 174.700 -0.128 0.000 1.039 196 T CA 1.646 63.702 62.100 -0.074 0.000 1.142 196 T CB -0.305 68.545 68.868 -0.030 0.000 0.866 196 T HN 0.526 nan 8.240 nan 0.000 0.444 197 M N 0.693 120.226 119.600 -0.112 0.000 2.086 197 M HA -0.052 4.428 4.480 0.000 0.000 0.261 197 M C 1.968 178.139 176.300 -0.215 0.000 1.067 197 M CA 1.689 56.904 55.300 -0.142 0.000 1.116 197 M CB -0.314 32.220 32.600 -0.110 0.000 1.348 197 M HN 0.222 nan 8.290 nan 0.000 0.407 198 L N -0.602 120.485 121.223 -0.227 0.000 2.141 198 L HA -0.181 4.159 4.340 0.000 0.000 0.209 198 L C 2.583 179.294 176.870 -0.266 0.000 1.094 198 L CA 1.098 55.893 54.840 -0.075 0.000 0.763 198 L CB -0.769 41.410 42.059 0.200 0.000 0.908 198 L HN 0.378 nan 8.230 nan 0.000 0.437 199 R N 0.704 120.833 120.500 -0.619 0.000 2.152 199 R HA -0.138 4.202 4.340 0.000 0.000 0.232 199 R C 1.681 177.667 176.300 -0.524 0.000 1.117 199 R CA 1.531 56.993 56.100 -1.063 0.000 0.981 199 R CB -0.058 29.813 30.300 -0.715 0.000 0.870 199 R HN 0.415 nan 8.270 nan 0.000 0.451 200 N N -1.011 117.503 118.700 -0.310 0.000 2.373 200 N HA 0.099 4.839 4.740 0.000 0.000 0.181 200 N C 1.067 176.479 175.510 -0.164 0.000 1.082 200 N CA 0.378 53.316 53.050 -0.186 0.000 0.885 200 N CB 0.360 38.774 38.487 -0.122 0.000 0.977 200 N HN 0.188 nan 8.380 nan 0.000 0.462 201 I N -0.720 119.682 120.570 -0.280 0.000 2.556 201 I HA 0.052 4.223 4.170 0.000 0.000 0.251 201 I C -0.241 175.596 176.117 -0.467 0.000 1.105 201 I CA 0.547 61.572 61.300 -0.458 0.000 1.436 201 I CB 0.218 37.698 38.000 -0.866 0.000 1.139 201 I HN -0.078 nan 8.210 nan 0.000 0.438 202 F N 0.342 120.281 119.950 -0.018 0.000 2.483 202 F HA 0.277 4.804 4.527 0.000 0.000 0.329 202 F C 0.273 176.150 175.800 0.128 0.000 1.064 202 F CA -1.147 56.900 58.000 0.079 0.000 0.986 202 F CB 0.409 39.512 39.000 0.171 0.000 1.218 202 F HN -0.213 nan 8.300 nan 0.000 0.484 203 D N 1.177 121.781 120.400 0.340 0.000 2.402 203 D HA 0.105 4.745 4.640 0.000 0.000 0.235 203 D C 0.673 177.190 176.300 0.363 0.000 1.226 203 D CA 0.142 54.291 54.000 0.248 0.000 0.918 203 D CB -0.126 40.765 40.800 0.152 0.000 1.043 203 D HN 0.251 nan 8.370 nan 0.000 0.506 204 F N 2.324 122.309 119.950 0.058 0.000 2.408 204 F HA -0.064 4.463 4.527 0.000 0.000 0.300 204 F C 1.699 177.508 175.800 0.015 0.000 1.090 204 F CA 0.597 58.616 58.000 0.033 0.000 1.427 204 F CB -0.719 38.301 39.000 0.035 0.000 1.070 204 F HN 0.457 nan 8.300 nan 0.000 0.549 205 N N 0.147 118.963 118.700 0.193 0.000 2.062 205 N HA -0.127 4.613 4.740 0.000 0.000 0.191 205 N C 2.137 177.683 175.510 0.061 0.000 1.042 205 N CA 1.202 54.312 53.050 0.101 0.000 0.845 205 N CB -0.476 38.058 38.487 0.077 0.000 1.024 205 N HN 0.161 nan 8.380 nan 0.000 0.424 206 A N 1.464 124.319 122.820 0.059 0.000 1.948 206 A HA -0.144 4.176 4.320 0.000 0.000 0.220 206 A C 2.165 179.745 177.584 -0.006 0.000 1.177 206 A CA 1.272 53.324 52.037 0.025 0.000 0.636 206 A CB -0.932 18.087 19.000 0.031 0.000 0.815 206 A HN 0.213 nan 8.150 nan 0.000 0.449 207 L N -1.117 120.097 121.223 -0.016 0.000 2.093 207 L HA -0.165 4.176 4.340 0.000 0.000 0.208 207 L C 2.629 179.445 176.870 -0.090 0.000 1.085 207 L CA 1.697 56.481 54.840 -0.093 0.000 0.755 207 L CB -0.481 41.468 42.059 -0.184 0.000 0.904 207 L HN 0.411 nan 8.230 nan 0.000 0.435 208 K N 0.425 120.794 120.400 -0.052 0.000 2.097 208 K HA -0.181 4.139 4.320 0.000 0.000 0.205 208 K C 1.942 178.527 176.600 -0.025 0.000 1.050 208 K CA 1.312 57.577 56.287 -0.038 0.000 0.938 208 K CB 0.089 32.587 32.500 -0.003 0.000 0.718 208 K HN 0.364 nan 8.250 nan 0.000 0.442 209 E N 0.771 120.962 120.200 -0.015 0.000 2.077 209 E HA -0.199 4.151 4.350 0.000 0.000 0.193 209 E C 2.087 178.673 176.600 -0.023 0.000 0.989 209 E CA 0.812 57.204 56.400 -0.012 0.000 0.800 209 E CB -0.033 29.664 29.700 -0.006 0.000 0.746 209 E HN 0.276 nan 8.360 nan 0.000 0.452 210 L N 0.675 121.875 121.223 -0.037 0.000 2.017 210 L HA -0.188 4.152 4.340 0.000 0.000 0.208 210 L C 2.229 179.072 176.870 -0.044 0.000 1.073 210 L CA 1.314 56.126 54.840 -0.048 0.000 0.745 210 L CB -0.087 41.927 42.059 -0.076 0.000 0.894 210 L HN 0.204 nan 8.230 nan 0.000 0.432 211 L N -1.522 119.671 121.223 -0.051 0.000 2.307 211 L HA -0.037 4.303 4.340 0.000 0.000 0.211 211 L C 2.128 178.986 176.870 -0.020 0.000 1.099 211 L CA 0.928 55.746 54.840 -0.037 0.000 0.816 211 L CB -0.206 41.822 42.059 -0.052 0.000 0.952 211 L HN 0.247 nan 8.230 nan 0.000 0.455 212 S N -1.122 114.567 115.700 -0.019 0.000 2.559 212 S HA 0.237 4.707 4.470 0.000 0.000 0.226 212 S C 1.117 175.714 174.600 -0.006 0.000 1.030 212 S CA 0.023 58.217 58.200 -0.009 0.000 0.956 212 S CB 0.151 63.347 63.200 -0.007 0.000 0.900 212 S HN 0.264 nan 8.310 nan 0.000 0.510 213 G N 2.739 111.533 108.800 -0.009 0.000 2.631 213 G HA2 0.371 4.332 3.960 0.000 0.000 0.271 213 G HA3 0.371 4.332 3.960 0.000 0.000 0.271 213 G C -1.510 173.386 174.900 -0.005 0.000 1.302 213 G CA -0.994 44.102 45.100 -0.006 0.000 1.002 213 G HN 0.106 nan 8.290 nan 0.000 0.519 214 P HA -0.171 nan 4.420 nan 0.000 0.215 214 P C 1.558 178.855 177.300 -0.006 0.000 1.157 214 P CA 1.793 64.891 63.100 -0.004 0.000 0.874 214 P CB -0.107 31.591 31.700 -0.003 0.000 0.790 215 N N -0.582 118.114 118.700 -0.007 0.000 2.142 215 N HA -0.175 4.565 4.740 0.000 0.000 0.186 215 N C 0.542 176.047 175.510 -0.009 0.000 1.023 215 N CA 0.402 53.447 53.050 -0.008 0.000 0.852 215 N CB -0.715 37.766 38.487 -0.010 0.000 0.998 215 N HN -0.153 nan 8.380 nan 0.000 0.424 216 R N -0.486 120.009 120.500 -0.009 0.000 2.564 216 R HA -0.178 4.162 4.340 0.000 0.000 0.298 216 R C -1.154 175.145 176.300 -0.002 0.000 1.011 216 R CA -0.056 56.040 56.100 -0.006 0.000 0.867 216 R CB -1.242 29.056 30.300 -0.003 0.000 2.352 216 R HN 0.503 nan 8.270 nan 0.000 0.511 217 L N 4.691 125.912 121.223 -0.004 0.000 2.678 217 L HA 0.023 4.363 4.340 0.000 0.000 0.276 217 L C 0.183 177.078 176.870 0.042 0.000 1.142 217 L CA 0.957 55.803 54.840 0.009 0.000 0.961 217 L CB 0.216 42.267 42.059 -0.015 0.000 1.291 217 L HN 0.290 nan 8.230 nan 0.000 0.476 218 K N 7.003 127.434 120.400 0.052 0.000 2.245 218 K HA 0.172 4.492 4.320 0.000 0.000 0.281 218 K C 0.009 176.726 176.600 0.196 0.000 1.079 218 K CA 0.191 56.534 56.287 0.093 0.000 1.000 218 K CB -0.313 32.199 32.500 0.021 0.000 1.038 218 K HN 0.642 nan 8.250 nan 0.000 0.430 219 I N -1.151 119.528 120.570 0.183 0.000 2.918 219 I HA 0.570 4.740 4.170 0.000 0.000 0.316 219 I C -0.288 175.884 176.117 0.091 0.000 1.001 219 I CA -1.150 60.269 61.300 0.197 0.000 1.142 219 I CB 1.486 39.625 38.000 0.232 0.000 1.356 219 I HN 0.258 nan 8.210 nan 0.000 0.524 220 R N 3.799 124.271 120.500 -0.047 0.000 2.518 220 R HA 0.542 4.882 4.340 0.000 0.000 0.296 220 R C -1.772 174.437 176.300 -0.152 0.000 1.080 220 R CA -0.367 55.618 56.100 -0.191 0.000 0.922 220 R CB 0.999 31.021 30.300 -0.463 0.000 1.184 220 R HN 0.631 nan 8.270 nan 0.000 0.445 221 I N 3.168 123.694 120.570 -0.073 0.000 2.354 221 I HA 0.258 4.429 4.170 0.000 0.000 0.286 221 I C -0.417 175.662 176.117 -0.062 0.000 1.007 221 I CA -0.727 60.536 61.300 -0.062 0.000 1.167 221 I CB 1.467 39.528 38.000 0.102 0.000 1.320 221 I HN 0.581 nan 8.210 nan 0.000 0.458 222 D N 5.404 125.714 120.400 -0.151 0.000 2.313 222 D HA 0.410 5.050 4.640 0.000 0.000 0.239 222 D C 0.681 176.964 176.300 -0.028 0.000 1.142 222 D CA -0.191 53.741 54.000 -0.113 0.000 0.847 222 D CB 1.892 42.597 40.800 -0.159 0.000 1.082 222 D HN 0.634 nan 8.370 nan 0.000 0.480 223 A N 4.243 127.100 122.820 0.062 0.000 2.251 223 A HA 0.083 4.403 4.320 0.000 0.000 0.209 223 A C 1.428 179.075 177.584 0.105 0.000 1.187 223 A CA 0.044 52.197 52.037 0.194 0.000 0.823 223 A CB -0.549 18.558 19.000 0.177 0.000 0.846 223 A HN 0.823 nan 8.150 nan 0.000 0.486 224 M N -1.949 117.636 119.600 -0.026 0.000 2.612 224 M HA -0.337 4.143 4.480 0.000 0.000 0.194 224 M C 0.305 176.701 176.300 0.160 0.000 0.530 224 M CA 1.347 56.649 55.300 0.003 0.000 0.548 224 M CB -2.503 30.153 32.600 0.094 0.000 2.013 224 M HN 0.817 nan 8.290 nan 0.000 0.711 225 H N -3.847 115.344 119.070 0.202 0.000 3.080 225 H HA -0.081 4.476 4.556 0.000 0.000 0.254 225 H C 1.039 176.557 175.328 0.316 0.000 1.179 225 H CA 0.858 57.032 56.048 0.209 0.000 1.144 225 H CB -1.844 28.028 29.762 0.183 0.000 1.261 225 H HN 0.791 nan 8.280 nan 0.000 0.333 226 G N -0.585 108.476 108.800 0.436 0.000 2.531 226 G HA2 0.341 4.301 3.960 0.000 0.000 0.281 226 G HA3 0.341 4.301 3.960 0.000 0.000 0.281 226 G C 0.973 176.038 174.900 0.276 0.000 1.382 226 G CA -0.074 45.325 45.100 0.500 0.000 1.045 226 G HN 0.163 nan 8.290 nan 0.000 0.533 227 V N -0.468 119.588 119.914 0.237 0.000 2.720 227 V HA -0.116 4.005 4.120 0.000 0.000 0.256 227 V C 2.785 179.002 176.094 0.205 0.000 1.082 227 V CA 1.459 63.866 62.300 0.178 0.000 1.101 227 V CB -0.231 31.673 31.823 0.135 0.000 0.693 227 V HN 0.353 nan 8.190 nan 0.000 0.479 228 V N 0.781 120.759 119.914 0.107 0.000 3.078 228 V HA -0.078 4.042 4.120 0.000 0.000 0.265 228 V C 2.535 178.733 176.094 0.173 0.000 1.122 228 V CA 1.374 63.697 62.300 0.037 0.000 1.141 228 V CB -1.415 30.263 31.823 -0.241 0.000 0.735 228 V HN 0.630 nan 8.190 nan 0.000 0.498 229 G N 1.721 110.624 108.800 0.172 0.000 2.586 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 229 G C 0.027 174.986 174.900 0.099 0.000 1.216 229 G CA 1.354 46.533 45.100 0.131 0.000 0.786 229 G HN 0.560 nan 8.290 nan 0.000 0.583 230 P HA -0.135 nan 4.420 nan 0.000 0.217 230 P C 1.123 178.371 177.300 -0.087 0.000 1.148 230 P CA 1.213 64.272 63.100 -0.069 0.000 0.828 230 P CB -0.224 31.358 31.700 -0.195 0.000 0.783 231 Y N -0.823 119.464 120.300 -0.022 0.000 2.293 231 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 231 Y C 2.524 178.437 175.900 0.021 0.000 1.137 231 Y CA 0.650 58.742 58.100 -0.012 0.000 1.202 231 Y CB -1.329 37.063 38.460 -0.113 0.000 0.990 231 Y HN -0.241 nan 8.280 nan 0.000 0.537 232 V N 0.125 120.137 119.914 0.163 0.000 2.283 232 V HA -0.255 3.866 4.120 0.000 0.000 0.243 232 V C 2.078 178.230 176.094 0.097 0.000 1.039 232 V CA 1.819 64.200 62.300 0.134 0.000 1.016 232 V CB -0.492 31.430 31.823 0.166 0.000 0.650 232 V HN 0.309 nan 8.190 nan 0.000 0.449 233 K N 0.181 120.625 120.400 0.074 0.000 2.002 233 K HA -0.183 4.137 4.320 0.000 0.000 0.209 233 K C 2.283 178.907 176.600 0.040 0.000 1.048 233 K CA 1.575 57.890 56.287 0.047 0.000 0.930 233 K CB -0.276 32.243 32.500 0.032 0.000 0.714 233 K HN 0.324 nan 8.250 nan 0.000 0.438 234 K N 0.501 120.921 120.400 0.034 0.000 2.057 234 K HA -0.108 4.212 4.320 0.000 0.000 0.207 234 K C 2.139 178.780 176.600 0.068 0.000 1.049 234 K CA 1.403 57.713 56.287 0.038 0.000 0.931 234 K CB -0.062 32.447 32.500 0.014 0.000 0.714 234 K HN 0.153 nan 8.250 nan 0.000 0.440 235 I N 0.209 120.836 120.570 0.095 0.000 2.364 235 I HA -0.175 3.995 4.170 0.000 0.000 0.241 235 I C 2.204 178.311 176.117 -0.017 0.000 1.082 235 I CA 0.671 62.021 61.300 0.084 0.000 1.401 235 I CB -0.161 37.940 38.000 0.169 0.000 1.126 235 I HN 0.046 nan 8.210 nan 0.000 0.429 236 L N 0.133 121.355 121.223 -0.002 0.000 2.109 236 L HA -0.170 4.171 4.340 0.000 0.000 0.207 236 L C 2.523 179.381 176.870 -0.021 0.000 1.086 236 L CA 1.117 55.934 54.840 -0.038 0.000 0.760 236 L CB -0.322 41.748 42.059 0.019 0.000 0.910 236 L HN 0.437 nan 8.230 nan 0.000 0.437 237 C N -0.447 118.860 119.300 0.011 0.000 2.961 237 C HA -0.049 4.411 4.460 0.000 0.000 0.287 237 C C 2.605 177.600 174.990 0.009 0.000 1.310 237 C CA 0.043 59.069 59.018 0.013 0.000 1.709 237 C CB -0.585 27.170 27.740 0.025 0.000 2.163 237 C HN 0.456 nan 8.230 nan 0.000 0.517 238 E N 0.950 121.161 120.200 0.018 0.000 2.023 238 E HA -0.279 4.071 4.350 0.000 0.000 0.196 238 E C 2.059 178.673 176.600 0.024 0.000 1.003 238 E CA 1.753 58.166 56.400 0.022 0.000 0.809 238 E CB -0.245 29.472 29.700 0.028 0.000 0.755 238 E HN 0.654 nan 8.360 nan 0.000 0.449 239 E N 0.632 120.851 120.200 0.030 0.000 2.028 239 E HA -0.123 4.227 4.350 0.000 0.000 0.190 239 E C 1.971 178.573 176.600 0.003 0.000 0.984 239 E CA 0.733 57.160 56.400 0.045 0.000 0.800 239 E CB 0.058 29.818 29.700 0.101 0.000 0.758 239 E HN 0.149 nan 8.360 nan 0.000 0.448 240 L N -0.606 120.574 121.223 -0.072 0.000 2.554 240 L HA 0.200 4.540 4.340 0.000 0.000 0.226 240 L C 1.247 178.083 176.870 -0.056 0.000 1.137 240 L CA 0.433 55.205 54.840 -0.113 0.000 0.863 240 L CB 0.139 42.059 42.059 -0.230 0.000 0.985 240 L HN 0.512 nan 8.230 nan 0.000 0.451 241 G N 0.477 109.260 108.800 -0.028 0.000 2.149 241 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 241 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 241 G C 0.238 175.132 174.900 -0.010 0.000 1.018 241 G CA -0.013 45.080 45.100 -0.012 0.000 0.728 241 G HN 0.462 nan 8.290 nan 0.000 0.508 242 A N 0.527 123.340 122.820 -0.011 0.000 2.366 242 A HA 0.736 5.056 4.320 0.000 0.000 0.272 242 A C -1.392 176.201 177.584 0.015 0.000 1.135 242 A CA -1.199 50.840 52.037 0.003 0.000 0.804 242 A CB 0.404 19.409 19.000 0.008 0.000 1.064 242 A HN 0.165 nan 8.150 nan 0.000 0.499 243 P HA 0.025 nan 4.420 nan 0.000 0.261 243 P C 1.032 178.349 177.300 0.028 0.000 1.173 243 P CA 0.916 64.030 63.100 0.023 0.000 0.760 243 P CB 0.614 32.330 31.700 0.027 0.000 0.783 244 A N 4.325 127.160 122.820 0.025 0.000 1.997 244 A HA -0.300 4.020 4.320 0.000 0.000 0.221 244 A C 1.877 179.479 177.584 0.029 0.000 1.172 244 A CA 2.006 54.059 52.037 0.026 0.000 0.645 244 A CB -1.137 17.877 19.000 0.023 0.000 0.813 244 A HN 0.514 nan 8.150 nan 0.000 0.454 245 N N 0.338 119.057 118.700 0.033 0.000 2.348 245 N HA -0.096 4.644 4.740 0.000 0.000 0.185 245 N C 1.726 177.259 175.510 0.038 0.000 1.019 245 N CA 1.427 54.499 53.050 0.038 0.000 0.880 245 N CB -0.426 38.090 38.487 0.049 0.000 0.965 245 N HN 0.516 nan 8.380 nan 0.000 0.437 246 S N 0.011 115.736 115.700 0.040 0.000 2.406 246 S HA 0.055 4.525 4.470 0.000 0.000 0.228 246 S C 1.064 175.674 174.600 0.016 0.000 1.020 246 S CA 0.532 58.751 58.200 0.032 0.000 0.965 246 S CB -0.060 63.170 63.200 0.050 0.000 0.798 246 S HN 0.445 nan 8.310 nan 0.000 0.488 247 A N 2.330 125.167 122.820 0.029 0.000 2.915 247 A HA 0.495 4.815 4.320 0.000 0.000 0.292 247 A C -0.052 177.540 177.584 0.014 0.000 1.632 247 A CA -0.235 51.823 52.037 0.035 0.000 1.337 247 A CB -0.263 18.766 19.000 0.050 0.000 1.111 247 A HN 0.224 nan 8.150 nan 0.000 0.569 248 V N 3.772 123.677 119.914 -0.015 0.000 2.498 248 V HA 0.262 4.382 4.120 0.000 0.000 0.279 248 V C 0.403 176.452 176.094 -0.075 0.000 1.048 248 V CA -0.151 62.125 62.300 -0.041 0.000 0.967 248 V CB 0.243 32.026 31.823 -0.067 0.000 0.988 248 V HN 0.967 nan 8.190 nan 0.000 0.473 249 N N 3.143 121.787 118.700 -0.093 0.000 2.776 249 N HA -0.183 4.558 4.740 0.000 0.000 0.250 249 N C 0.552 175.991 175.510 -0.118 0.000 1.112 249 N CA 1.190 54.093 53.050 -0.245 0.000 0.733 249 N CB -1.741 36.389 38.487 -0.595 0.000 1.097 249 N HN 0.763 nan 8.380 nan 0.000 0.558 250 C N 0.769 120.070 119.300 0.002 0.000 2.379 250 C HA 0.199 4.659 4.460 0.000 0.000 0.346 250 C C 1.070 176.106 174.990 0.076 0.000 1.305 250 C CA -0.189 58.861 59.018 0.055 0.000 1.657 250 C CB -1.180 26.598 27.740 0.063 0.000 1.739 250 C HN 0.138 nan 8.230 nan 0.000 0.594 251 V N 2.432 122.410 119.914 0.105 0.000 2.350 251 V HA 0.271 4.391 4.120 0.000 0.000 0.285 251 V C -2.354 173.818 176.094 0.131 0.000 1.014 251 V CA -1.618 60.746 62.300 0.107 0.000 0.831 251 V CB 1.377 33.260 31.823 0.100 0.000 1.000 251 V HN 0.106 nan 8.190 nan 0.000 0.433 252 P HA 0.133 nan 4.420 nan 0.000 0.259 252 P C -0.667 176.612 177.300 -0.035 0.000 1.211 252 P CA 0.494 63.621 63.100 0.045 0.000 0.810 252 P CB 0.154 31.871 31.700 0.029 0.000 0.815 253 L N 3.180 124.343 121.223 -0.099 0.000 2.317 253 L HA 0.285 4.625 4.340 0.000 0.000 0.281 253 L C 1.641 178.289 176.870 -0.370 0.000 1.024 253 L CA -0.624 54.112 54.840 -0.174 0.000 0.810 253 L CB 1.457 43.420 42.059 -0.160 0.000 1.240 253 L HN 0.322 nan 8.230 nan 0.000 0.427 254 E N 1.261 121.325 120.200 -0.228 0.000 2.209 254 E HA -0.210 4.140 4.350 0.000 0.000 0.196 254 E C 0.411 176.874 176.600 -0.228 0.000 0.993 254 E CA 1.441 57.726 56.400 -0.192 0.000 0.819 254 E CB 0.141 29.860 29.700 0.031 0.000 0.745 254 E HN 0.693 nan 8.360 nan 0.000 0.477 255 D N -0.910 119.375 120.400 -0.192 0.000 2.402 255 D HA -0.054 4.586 4.640 0.000 0.000 0.216 255 D C 0.065 176.410 176.300 0.075 0.000 1.128 255 D CA -0.451 53.522 54.000 -0.046 0.000 0.833 255 D CB -0.450 40.327 40.800 -0.039 0.000 0.971 255 D HN 0.083 nan 8.370 nan 0.000 0.503 256 F N 0.995 120.962 119.950 0.029 0.000 3.093 256 F HA -0.191 4.336 4.527 0.000 0.000 0.283 256 F C 1.557 177.359 175.800 0.003 0.000 0.848 256 F CA 0.821 58.869 58.000 0.080 0.000 1.059 256 F CB -1.782 37.279 39.000 0.102 0.000 1.191 256 F HN 0.351 nan 8.300 nan 0.000 0.514 257 G N -0.991 107.749 108.800 -0.102 0.000 2.160 257 G HA2 0.183 4.143 3.960 0.000 0.000 0.244 257 G HA3 0.183 4.143 3.960 0.000 0.000 0.244 257 G C 1.099 176.001 174.900 0.003 0.000 1.022 257 G CA 0.718 45.681 45.100 -0.228 0.000 0.741 257 G HN 2.106 nan 8.290 nan 0.000 0.508 258 G N -1.205 107.636 108.800 0.069 0.000 2.198 258 G HA2 -0.142 3.818 3.960 0.000 0.000 0.257 258 G HA3 -0.142 3.818 3.960 0.000 0.000 0.257 258 G C 0.013 175.033 174.900 0.200 0.000 1.042 258 G CA 1.341 46.500 45.100 0.098 0.000 0.791 258 G HN 1.910 nan 8.290 nan 0.000 0.502 259 H N -0.943 118.201 119.070 0.123 0.000 2.985 259 H HA 0.379 4.935 4.556 0.000 0.000 0.360 259 H C -0.676 174.690 175.328 0.065 0.000 1.221 259 H CA -0.738 55.389 56.048 0.132 0.000 1.121 259 H CB 1.359 31.216 29.762 0.157 0.000 1.854 259 H HN 0.255 nan 8.280 nan 0.000 0.551 260 H N 3.290 121.818 119.070 -0.904 0.000 2.899 260 H HA 0.056 4.612 4.556 0.000 0.000 0.303 260 H C -1.952 173.091 175.328 -0.474 0.000 1.042 260 H CA -1.223 54.349 56.048 -0.794 0.000 1.479 260 H CB 1.034 29.944 29.762 -1.420 0.000 1.493 260 H HN 0.276 nan 8.280 nan 0.000 0.534 261 P HA 0.057 nan 4.420 nan 0.000 0.220 261 P C -0.622 176.590 177.300 -0.146 0.000 1.806 261 P CA 0.008 62.972 63.100 -0.227 0.000 0.976 261 P CB -0.198 31.166 31.700 -0.560 0.000 1.952 262 D N 2.284 122.616 120.400 -0.114 0.000 2.549 262 D HA 0.257 4.897 4.640 0.000 0.000 0.251 262 D C -2.465 173.769 176.300 -0.109 0.000 1.153 262 D CA -2.655 51.287 54.000 -0.097 0.000 0.861 262 D CB 1.912 42.635 40.800 -0.128 0.000 1.207 262 D HN 0.023 nan 8.370 nan 0.000 0.543 263 P HA 0.181 nan 4.420 nan 0.000 0.237 263 P C -1.122 175.720 177.300 -0.762 0.000 1.788 263 P CA -0.398 62.493 63.100 -0.348 0.000 1.061 263 P CB -0.458 31.079 31.700 -0.273 0.000 1.967 264 N N 0.165 118.562 118.700 -0.505 0.000 2.509 264 N HA 0.269 5.009 4.740 0.000 0.000 0.280 264 N C 0.711 176.049 175.510 -0.288 0.000 1.306 264 N CA -1.101 51.612 53.050 -0.562 0.000 0.782 264 N CB 0.488 38.780 38.487 -0.325 0.000 1.493 264 N HN -0.170 nan 8.380 nan 0.000 0.498 265 L N -0.810 120.238 121.223 -0.292 0.000 2.265 265 L HA -0.103 4.237 4.340 0.000 0.000 0.215 265 L C 1.403 178.143 176.870 -0.217 0.000 1.117 265 L CA 1.285 55.951 54.840 -0.291 0.000 0.782 265 L CB -0.625 41.201 42.059 -0.388 0.000 0.914 265 L HN 0.707 nan 8.230 nan 0.000 0.441 266 T N -1.902 112.510 114.554 -0.236 0.000 2.852 266 T HA -0.096 4.254 4.350 0.000 0.000 0.256 266 T C 1.606 176.140 174.700 -0.277 0.000 1.038 266 T CA 1.072 62.983 62.100 -0.314 0.000 1.141 266 T CB -0.191 68.383 68.868 -0.490 0.000 0.869 266 T HN 0.169 nan 8.240 nan 0.000 0.439 267 Y N 1.201 121.453 120.300 -0.080 0.000 2.365 267 Y HA 0.424 4.974 4.550 0.000 0.000 0.293 267 Y C 2.177 178.118 175.900 0.068 0.000 1.119 267 Y CA -0.108 58.033 58.100 0.069 0.000 1.203 267 Y CB -0.145 38.328 38.460 0.022 0.000 1.026 267 Y HN 0.139 nan 8.280 nan 0.000 0.549 268 A N -0.096 122.769 122.820 0.075 0.000 2.929 268 A HA 0.556 4.876 4.320 0.000 0.000 0.279 268 A C 1.872 179.408 177.584 -0.081 0.000 1.418 268 A CA 0.537 52.554 52.037 -0.033 0.000 1.035 268 A CB -1.063 17.873 19.000 -0.105 0.000 1.047 268 A HN 0.314 nan 8.150 nan 0.000 0.609 269 A N 0.418 123.198 122.820 -0.068 0.000 1.902 269 A HA -0.160 4.160 4.320 0.000 0.000 0.217 269 A C 1.618 179.156 177.584 -0.078 0.000 1.181 269 A CA 1.960 53.948 52.037 -0.082 0.000 0.623 269 A CB -0.514 18.441 19.000 -0.074 0.000 0.818 269 A HN 0.546 nan 8.150 nan 0.000 0.443 270 D N -0.318 120.032 120.400 -0.083 0.000 2.127 270 D HA -0.213 4.427 4.640 0.000 0.000 0.190 270 D C 1.787 178.038 176.300 -0.081 0.000 1.000 270 D CA 1.626 55.580 54.000 -0.076 0.000 0.839 270 D CB -0.336 40.413 40.800 -0.085 0.000 0.955 270 D HN 0.341 nan 8.370 nan 0.000 0.446 271 L N 0.595 121.757 121.223 -0.103 0.000 2.043 271 L HA -0.187 4.153 4.340 0.000 0.000 0.212 271 L C 2.048 178.855 176.870 -0.106 0.000 1.075 271 L CA 1.429 56.194 54.840 -0.125 0.000 0.752 271 L CB -0.364 41.602 42.059 -0.155 0.000 0.891 271 L HN 0.007 nan 8.230 nan 0.000 0.432 272 V N -0.367 119.493 119.914 -0.090 0.000 2.295 272 V HA -0.249 3.871 4.120 0.000 0.000 0.246 272 V C 2.650 178.725 176.094 -0.032 0.000 1.049 272 V CA 1.913 64.175 62.300 -0.063 0.000 1.024 272 V CB -0.871 30.910 31.823 -0.070 0.000 0.648 272 V HN 0.454 nan 8.190 nan 0.000 0.447 273 E N 0.419 120.599 120.200 -0.033 0.000 2.058 273 E HA -0.186 4.164 4.350 0.000 0.000 0.194 273 E C 2.359 178.961 176.600 0.003 0.000 0.997 273 E CA 1.979 58.372 56.400 -0.011 0.000 0.801 273 E CB -0.730 28.960 29.700 -0.017 0.000 0.746 273 E HN 0.615 nan 8.360 nan 0.000 0.450 274 T N 1.459 116.004 114.554 -0.015 0.000 2.803 274 T HA -0.123 4.227 4.350 0.000 0.000 0.269 274 T C 1.791 176.516 174.700 0.041 0.000 1.052 274 T CA 1.073 63.175 62.100 0.004 0.000 1.136 274 T CB -0.036 68.803 68.868 -0.047 0.000 0.864 274 T HN 0.053 nan 8.240 nan 0.000 0.467 275 M N 1.003 120.603 119.600 0.000 0.000 2.254 275 M HA 0.080 4.560 4.480 0.000 0.000 0.265 275 M C 1.979 178.316 176.300 0.061 0.000 1.066 275 M CA 1.177 56.492 55.300 0.026 0.000 1.123 275 M CB -0.776 31.808 32.600 -0.027 0.000 1.388 275 M HN 0.185 nan 8.290 nan 0.000 0.425 276 K N 0.444 120.885 120.400 0.068 0.000 2.515 276 K HA -0.048 4.273 4.320 0.000 0.000 0.196 276 K C 1.927 178.603 176.600 0.128 0.000 1.038 276 K CA 1.259 57.614 56.287 0.113 0.000 0.967 276 K CB -0.218 32.333 32.500 0.085 0.000 0.780 276 K HN 0.411 nan 8.250 nan 0.000 0.483 277 S N -0.214 115.542 115.700 0.094 0.000 2.399 277 S HA -0.084 4.386 4.470 0.000 0.000 0.231 277 S C 1.701 176.352 174.600 0.086 0.000 1.022 277 S CA 1.216 59.465 58.200 0.082 0.000 0.983 277 S CB -0.243 62.997 63.200 0.067 0.000 0.803 277 S HN 0.460 nan 8.310 nan 0.000 0.480 278 G N 0.808 109.629 108.800 0.035 0.000 2.213 278 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 278 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 278 G C 0.653 175.461 174.900 -0.154 0.000 0.991 278 G CA 0.378 45.412 45.100 -0.110 0.000 0.629 278 G HN 0.553 nan 8.290 nan 0.000 0.517 279 E N 0.093 120.214 120.200 -0.131 0.000 2.072 279 E HA -0.032 4.318 4.350 0.000 0.000 0.191 279 E C 0.854 177.235 176.600 -0.365 0.000 0.985 279 E CA 0.930 57.168 56.400 -0.271 0.000 0.801 279 E CB -0.076 29.379 29.700 -0.408 0.000 0.750 279 E HN 0.721 nan 8.360 nan 0.000 0.452 280 H N 0.450 119.479 119.070 -0.067 0.000 2.505 280 H HA 0.089 4.645 4.556 0.000 0.000 0.351 280 H C 0.202 175.494 175.328 -0.061 0.000 1.151 280 H CA -0.101 55.918 56.048 -0.047 0.000 1.339 280 H CB 1.182 30.921 29.762 -0.038 0.000 1.483 280 H HN 0.141 nan 8.280 nan 0.000 0.558 281 D N 1.018 121.481 120.400 0.105 0.000 2.380 281 D HA -0.013 4.627 4.640 0.000 0.000 0.212 281 D C 0.077 176.481 176.300 0.174 0.000 1.021 281 D CA 0.613 54.662 54.000 0.081 0.000 0.884 281 D CB 0.894 41.734 40.800 0.067 0.000 1.001 281 D HN 0.235 nan 8.370 nan 0.000 0.506 282 F N 0.933 120.887 119.950 0.006 0.000 2.561 282 F HA 0.551 5.078 4.527 0.000 0.000 0.313 282 F C -0.632 175.134 175.800 -0.057 0.000 1.126 282 F CA -0.617 57.364 58.000 -0.032 0.000 0.918 282 F CB 2.306 41.290 39.000 -0.027 0.000 1.199 282 F HN -0.132 nan 8.300 nan 0.000 0.444 283 G N 2.745 111.121 108.800 -0.706 0.000 2.563 283 G HA2 0.856 4.816 3.960 0.000 0.000 0.302 283 G HA3 0.856 4.816 3.960 0.000 0.000 0.302 283 G C -2.147 172.252 174.900 -0.834 0.000 1.301 283 G CA -0.580 44.170 45.100 -0.583 0.000 0.965 283 G HN 1.179 nan 8.290 nan 0.000 0.480 284 A N -0.605 121.869 122.820 -0.577 0.000 2.589 284 A HA 0.962 5.282 4.320 0.000 0.000 0.296 284 A C -0.643 176.598 177.584 -0.571 0.000 1.062 284 A CA 0.032 51.719 52.037 -0.583 0.000 0.686 284 A CB 1.406 20.071 19.000 -0.557 0.000 1.282 284 A HN 2.286 nan 8.150 nan 0.000 0.404 285 A N 0.737 123.198 122.820 -0.599 0.000 2.401 285 A HA 0.940 5.260 4.320 0.000 0.000 0.310 285 A C -1.047 176.117 177.584 -0.700 0.000 1.075 285 A CA -0.472 51.226 52.037 -0.566 0.000 0.746 285 A CB 0.754 19.575 19.000 -0.298 0.000 1.277 285 A HN 0.907 nan 8.150 nan 0.000 0.425 286 F N 0.572 120.516 119.950 -0.010 0.000 2.613 286 F HA 0.502 5.029 4.527 0.000 0.000 0.342 286 F C 0.647 176.443 175.800 -0.006 0.000 1.066 286 F CA -0.527 57.480 58.000 0.012 0.000 1.002 286 F CB 1.508 40.525 39.000 0.028 0.000 1.319 286 F HN 0.740 nan 8.300 nan 0.000 0.495 287 D N -0.048 120.484 120.400 0.220 0.000 2.564 287 D HA 0.286 4.927 4.640 0.000 0.000 0.273 287 D C 1.126 177.452 176.300 0.043 0.000 1.192 287 D CA -0.241 53.807 54.000 0.080 0.000 1.080 287 D CB 0.299 41.143 40.800 0.074 0.000 1.160 287 D HN 0.572 nan 8.370 nan 0.000 0.607 288 G N 0.380 109.131 108.800 -0.081 0.000 2.777 288 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 288 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 288 G C 0.911 175.840 174.900 0.049 0.000 1.295 288 G CA 1.851 46.890 45.100 -0.102 0.000 0.800 288 G HN 0.744 nan 8.290 nan 0.000 0.637 289 D N -0.307 120.096 120.400 0.006 0.000 2.378 289 D HA 0.238 4.878 4.640 0.000 0.000 0.227 289 D C 1.722 177.982 176.300 -0.068 0.000 1.012 289 D CA 1.062 55.053 54.000 -0.016 0.000 0.905 289 D CB -0.599 40.177 40.800 -0.041 0.000 0.895 289 D HN 0.909 nan 8.370 nan 0.000 0.532 290 G N 1.313 110.093 108.800 -0.033 0.000 2.141 290 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 290 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 290 G C 0.528 175.396 174.900 -0.053 0.000 0.982 290 G CA 0.440 45.486 45.100 -0.091 0.000 0.662 290 G HN 0.541 nan 8.290 nan 0.000 0.527 291 D N -0.466 119.935 120.400 0.002 0.000 2.340 291 D HA 0.149 4.789 4.640 0.000 0.000 0.220 291 D C 1.142 177.533 176.300 0.151 0.000 1.039 291 D CA 0.286 54.307 54.000 0.034 0.000 0.866 291 D CB 0.182 40.961 40.800 -0.034 0.000 0.913 291 D HN 0.580 nan 8.370 nan 0.000 0.523 292 R N 0.063 120.688 120.500 0.209 0.000 2.902 292 R HA 0.541 4.881 4.340 0.000 0.000 0.258 292 R C -0.330 176.193 176.300 0.372 0.000 1.071 292 R CA -0.878 55.390 56.100 0.281 0.000 1.024 292 R CB 1.377 31.816 30.300 0.232 0.000 1.184 292 R HN 0.166 nan 8.270 nan 0.000 0.492 293 N N 0.826 119.733 118.700 0.345 0.000 2.484 293 N HA 0.214 4.954 4.740 0.000 0.000 0.269 293 N C -1.505 174.135 175.510 0.218 0.000 1.237 293 N CA -0.767 52.431 53.050 0.247 0.000 0.838 293 N CB 2.295 40.984 38.487 0.336 0.000 1.593 293 N HN 0.448 nan 8.380 nan 0.000 0.485 294 M N 2.160 121.766 119.600 0.010 0.000 2.134 294 M HA 0.415 4.895 4.480 0.000 0.000 0.310 294 M C -1.587 174.656 176.300 -0.094 0.000 0.966 294 M CA -0.770 54.609 55.300 0.132 0.000 0.922 294 M CB 0.826 33.422 32.600 -0.007 0.000 1.537 294 M HN 0.452 nan 8.290 nan 0.000 0.424 295 I N 6.464 126.963 120.570 -0.119 0.000 2.325 295 I HA 0.369 4.539 4.170 0.000 0.000 0.291 295 I C -0.649 175.235 176.117 -0.387 0.000 1.019 295 I CA -0.357 60.684 61.300 -0.432 0.000 1.302 295 I CB 0.757 38.394 38.000 -0.605 0.000 1.401 295 I HN 0.763 nan 8.210 nan 0.000 0.485 296 L N 5.360 126.281 121.223 -0.503 0.000 2.386 296 L HA 0.679 5.019 4.340 0.000 0.000 0.271 296 L C 0.634 177.364 176.870 -0.232 0.000 0.993 296 L CA -0.444 54.236 54.840 -0.265 0.000 0.819 296 L CB 2.210 44.156 42.059 -0.189 0.000 1.294 296 L HN 0.681 nan 8.230 nan 0.000 0.414 297 G N 1.058 109.882 108.800 0.039 0.000 2.583 297 G HA2 0.293 4.253 3.960 0.000 0.000 0.280 297 G HA3 0.293 4.253 3.960 0.000 0.000 0.280 297 G C -0.797 174.167 174.900 0.106 0.000 1.376 297 G CA -0.630 44.559 45.100 0.147 0.000 1.043 297 G HN 0.529 nan 8.290 nan 0.000 0.538 298 K N -0.181 120.253 120.400 0.056 0.000 2.485 298 K HA 0.022 4.342 4.320 0.000 0.000 0.277 298 K C 0.070 176.640 176.600 -0.050 0.000 0.990 298 K CA 0.099 56.327 56.287 -0.097 0.000 0.994 298 K CB -0.017 32.367 32.500 -0.194 0.000 0.906 298 K HN 0.726 nan 8.250 nan 0.000 0.488 299 H N 1.258 120.382 119.070 0.090 0.000 3.080 299 H HA -0.173 4.383 4.556 0.000 0.000 0.254 299 H C 0.808 176.202 175.328 0.110 0.000 1.179 299 H CA 1.019 57.121 56.048 0.090 0.000 1.144 299 H CB -1.765 28.047 29.762 0.084 0.000 1.261 299 H HN 1.076 nan 8.280 nan 0.000 0.333 300 G N 0.065 108.962 108.800 0.161 0.000 2.157 300 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 300 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 300 G C 0.133 175.152 174.900 0.198 0.000 0.979 300 G CA 0.086 45.265 45.100 0.132 0.000 0.650 300 G HN 0.489 nan 8.290 nan 0.000 0.529 301 F N 2.177 122.185 119.950 0.096 0.000 2.440 301 F HA 0.406 4.934 4.527 0.000 0.000 0.379 301 F C 0.616 176.483 175.800 0.112 0.000 1.061 301 F CA -1.166 56.901 58.000 0.111 0.000 1.026 301 F CB -0.375 38.671 39.000 0.076 0.000 0.967 301 F HN 0.175 nan 8.300 nan 0.000 0.547 302 F N 7.074 126.782 119.950 -0.403 0.000 2.506 302 F HA 0.359 4.886 4.527 0.000 0.000 0.371 302 F C -0.688 174.793 175.800 -0.532 0.000 1.078 302 F CA -0.828 56.955 58.000 -0.362 0.000 1.195 302 F CB 0.351 39.255 39.000 -0.161 0.000 1.099 302 F HN 0.078 nan 8.300 nan 0.000 0.548 303 V N 7.443 126.762 119.914 -0.992 0.000 2.320 303 V HA 0.087 4.207 4.120 0.000 0.000 0.265 303 V C 0.448 175.850 176.094 -1.152 0.000 1.048 303 V CA -1.017 60.750 62.300 -0.888 0.000 0.865 303 V CB 0.419 31.909 31.823 -0.555 0.000 1.043 303 V HN 0.755 nan 8.190 nan 0.000 0.474 304 N N 7.195 125.287 118.700 -1.013 0.000 2.359 304 N HA 0.001 4.741 4.740 0.000 0.000 0.261 304 N C -1.506 173.772 175.510 -0.387 0.000 1.267 304 N CA -0.875 51.771 53.050 -0.674 0.000 0.864 304 N CB 1.702 40.085 38.487 -0.173 0.000 1.063 304 N HN 0.257 nan 8.380 nan 0.000 0.474 305 P HA -0.127 nan 4.420 nan 0.000 0.217 305 P C 0.989 178.166 177.300 -0.204 0.000 1.148 305 P CA 1.348 64.278 63.100 -0.283 0.000 0.834 305 P CB 0.237 31.671 31.700 -0.444 0.000 0.783 306 S N -1.047 114.498 115.700 -0.258 0.000 2.387 306 S HA -0.111 4.359 4.470 0.000 0.000 0.226 306 S C 1.546 176.034 174.600 -0.186 0.000 1.026 306 S CA 1.258 59.281 58.200 -0.294 0.000 0.972 306 S CB -0.827 62.035 63.200 -0.563 0.000 0.814 306 S HN 0.203 nan 8.310 nan 0.000 0.477 307 D N 0.961 121.292 120.400 -0.116 0.000 2.149 307 D HA 0.016 4.656 4.640 0.000 0.000 0.201 307 D C 2.089 178.348 176.300 -0.069 0.000 0.972 307 D CA 0.632 54.617 54.000 -0.024 0.000 0.835 307 D CB -0.397 40.470 40.800 0.113 0.000 0.966 307 D HN 0.254 nan 8.370 nan 0.000 0.476 308 S N -0.142 115.538 115.700 -0.033 0.000 2.383 308 S HA -0.135 4.335 4.470 0.000 0.000 0.229 308 S C 2.098 176.727 174.600 0.047 0.000 1.030 308 S CA 1.237 59.513 58.200 0.126 0.000 1.002 308 S CB -0.142 63.153 63.200 0.158 0.000 0.829 308 S HN 0.087 nan 8.310 nan 0.000 0.467 309 V N 1.916 121.808 119.914 -0.036 0.000 2.407 309 V HA -0.086 4.034 4.120 0.000 0.000 0.248 309 V C 2.800 178.754 176.094 -0.235 0.000 1.055 309 V CA 1.600 63.845 62.300 -0.092 0.000 1.049 309 V CB -1.624 30.128 31.823 -0.117 0.000 0.662 309 V HN 0.560 nan 8.190 nan 0.000 0.455 310 A N 0.292 122.950 122.820 -0.269 0.000 1.933 310 A HA -0.115 4.205 4.320 0.000 0.000 0.218 310 A C 2.404 179.687 177.584 -0.502 0.000 1.175 310 A CA 2.059 53.876 52.037 -0.365 0.000 0.628 310 A CB -0.697 18.180 19.000 -0.205 0.000 0.814 310 A HN 0.353 nan 8.150 nan 0.000 0.444 311 V N 0.367 119.944 119.914 -0.561 0.000 2.261 311 V HA -0.282 3.838 4.120 0.000 0.000 0.246 311 V C 2.424 178.220 176.094 -0.495 0.000 1.047 311 V CA 2.111 64.031 62.300 -0.635 0.000 1.015 311 V CB -0.804 30.702 31.823 -0.529 0.000 0.642 311 V HN 0.584 nan 8.190 nan 0.000 0.446 312 I N 0.745 121.055 120.570 -0.433 0.000 2.264 312 I HA -0.276 3.894 4.170 0.000 0.000 0.248 312 I C 2.616 178.548 176.117 -0.309 0.000 1.111 312 I CA 1.654 62.736 61.300 -0.363 0.000 1.382 312 I CB -0.609 37.272 38.000 -0.199 0.000 1.060 312 I HN 0.301 nan 8.210 nan 0.000 0.418 313 A N 0.556 123.169 122.820 -0.344 0.000 1.968 313 A HA -0.016 4.305 4.320 0.000 0.000 0.217 313 A C 2.516 179.922 177.584 -0.297 0.000 1.169 313 A CA 1.507 53.303 52.037 -0.403 0.000 0.638 313 A CB -0.631 17.849 19.000 -0.867 0.000 0.812 313 A HN 0.421 nan 8.150 nan 0.000 0.446 314 A N 0.041 122.697 122.820 -0.273 0.000 1.968 314 A HA -0.067 4.253 4.320 0.000 0.000 0.217 314 A C 1.427 179.001 177.584 -0.017 0.000 1.169 314 A CA 1.239 53.228 52.037 -0.080 0.000 0.638 314 A CB -0.282 18.737 19.000 0.033 0.000 0.812 314 A HN 0.586 nan 8.150 nan 0.000 0.446 315 N N -0.598 118.031 118.700 -0.118 0.000 2.282 315 N HA 0.176 4.916 4.740 0.000 0.000 0.240 315 N C 0.967 176.407 175.510 -0.116 0.000 1.182 315 N CA -0.072 52.930 53.050 -0.080 0.000 0.874 315 N CB 0.547 38.949 38.487 -0.141 0.000 1.126 315 N HN 0.494 nan 8.380 nan 0.000 0.516 316 I N 0.192 120.630 120.570 -0.221 0.000 2.315 316 I HA -0.254 3.916 4.170 0.000 0.000 0.251 316 I C 0.980 176.932 176.117 -0.275 0.000 1.125 316 I CA 1.513 62.600 61.300 -0.355 0.000 1.392 316 I CB -0.007 37.646 38.000 -0.577 0.000 1.065 316 I HN 0.020 nan 8.210 nan 0.000 0.424 317 F N 0.086 120.082 119.950 0.077 0.000 2.771 317 F HA -0.066 4.461 4.527 0.000 0.000 0.299 317 F C 2.362 178.219 175.800 0.095 0.000 1.177 317 F CA 0.292 58.359 58.000 0.111 0.000 1.450 317 F CB -0.211 38.835 39.000 0.077 0.000 1.114 317 F HN -0.004 nan 8.300 nan 0.000 0.587 318 S N 0.147 115.953 115.700 0.177 0.000 2.481 318 S HA 0.038 4.508 4.470 0.000 0.000 0.231 318 S C 0.815 175.503 174.600 0.148 0.000 0.996 318 S CA 0.495 58.767 58.200 0.121 0.000 0.942 318 S CB -0.297 62.924 63.200 0.036 0.000 0.768 318 S HN 0.164 nan 8.310 nan 0.000 0.520 319 I N 2.284 122.977 120.570 0.206 0.000 2.304 319 I HA 0.203 4.373 4.170 0.000 0.000 0.291 319 I C -1.776 174.464 176.117 0.205 0.000 1.018 319 I CA -2.424 59.021 61.300 0.242 0.000 1.260 319 I CB 1.539 39.746 38.000 0.346 0.000 1.390 319 I HN -0.112 nan 8.210 nan 0.000 0.475 320 P HA -0.284 nan 4.420 nan 0.000 0.217 320 P C 1.539 178.856 177.300 0.030 0.000 1.158 320 P CA 1.611 64.758 63.100 0.077 0.000 0.887 320 P CB -0.006 31.724 31.700 0.050 0.000 0.792 321 Y N -0.423 119.761 120.300 -0.193 0.000 2.040 321 Y HA -0.269 4.282 4.550 0.000 0.000 0.275 321 Y C 2.171 177.865 175.900 -0.344 0.000 1.171 321 Y CA 1.773 59.657 58.100 -0.362 0.000 1.123 321 Y CB -1.330 36.745 38.460 -0.642 0.000 0.963 321 Y HN -0.141 nan 8.280 nan 0.000 0.493 322 F N 0.086 120.064 119.950 0.047 0.000 2.365 322 F HA -0.196 4.331 4.527 0.000 0.000 0.300 322 F C 2.420 178.296 175.800 0.126 0.000 1.090 322 F CA 1.289 59.285 58.000 -0.007 0.000 1.408 322 F CB -0.372 38.608 39.000 -0.034 0.000 1.060 322 F HN 0.170 nan 8.300 nan 0.000 0.534 323 Q N -0.074 119.894 119.800 0.280 0.000 2.079 323 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 323 Q C 2.019 178.070 176.000 0.086 0.000 0.974 323 Q CA 1.475 57.431 55.803 0.254 0.000 0.840 323 Q CB -0.251 28.587 28.738 0.167 0.000 0.898 323 Q HN 0.495 nan 8.270 nan 0.000 0.430 324 Q N -0.949 118.838 119.800 -0.021 0.000 2.269 324 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 324 Q C 1.652 177.575 176.000 -0.129 0.000 0.946 324 Q CA 1.047 56.804 55.803 -0.077 0.000 0.877 324 Q CB 0.427 29.103 28.738 -0.102 0.000 0.963 324 Q HN 0.133 nan 8.270 nan 0.000 0.472 325 T N -0.812 113.606 114.554 -0.227 0.000 3.040 325 T HA 0.281 4.631 4.350 0.000 0.000 0.252 325 T C 0.493 175.154 174.700 -0.064 0.000 1.064 325 T CA 0.750 62.692 62.100 -0.262 0.000 1.110 325 T CB 0.047 68.504 68.868 -0.684 0.000 0.921 325 T HN 0.554 nan 8.240 nan 0.000 0.480 326 G N 0.460 109.306 108.800 0.077 0.000 2.795 326 G HA2 -0.165 3.795 3.960 0.000 0.000 0.664 326 G HA3 -0.165 3.795 3.960 0.000 0.000 0.664 326 G C -0.705 174.302 174.900 0.178 0.000 1.381 326 G CA -0.517 44.693 45.100 0.182 0.000 0.853 326 G HN 0.456 nan 8.290 nan 0.000 0.545 327 V N 2.106 122.087 119.914 0.112 0.000 2.304 327 V HA 0.363 4.483 4.120 0.000 0.000 0.278 327 V C 1.513 177.533 176.094 -0.124 0.000 1.018 327 V CA -0.546 61.707 62.300 -0.078 0.000 0.814 327 V CB 1.214 32.846 31.823 -0.318 0.000 1.021 327 V HN 0.793 nan 8.190 nan 0.000 0.440 328 R N 3.018 123.476 120.500 -0.071 0.000 2.189 328 R HA 0.246 4.586 4.340 0.000 0.000 0.218 328 R C 0.874 177.135 176.300 -0.065 0.000 1.074 328 R CA 0.848 56.926 56.100 -0.037 0.000 0.991 328 R CB 0.232 30.544 30.300 0.020 0.000 0.883 328 R HN 0.810 nan 8.270 nan 0.000 0.457 329 G N 0.197 108.874 108.800 -0.205 0.000 2.358 329 G HA2 0.332 4.292 3.960 0.000 0.000 0.301 329 G HA3 0.332 4.292 3.960 0.000 0.000 0.301 329 G C -1.654 173.072 174.900 -0.290 0.000 1.539 329 G CA -0.958 44.015 45.100 -0.211 0.000 0.893 329 G HN -0.039 nan 8.290 nan 0.000 0.636 330 F N 0.425 120.339 119.950 -0.060 0.000 2.470 330 F HA 0.905 5.432 4.527 0.000 0.000 0.329 330 F C 0.736 176.526 175.800 -0.017 0.000 1.072 330 F CA -0.051 57.902 58.000 -0.079 0.000 0.989 330 F CB 2.434 41.355 39.000 -0.131 0.000 1.193 330 F HN 0.919 nan 8.300 nan 0.000 0.481 331 A N 2.504 125.442 122.820 0.197 0.000 2.594 331 A HA 0.922 5.242 4.320 0.000 0.000 0.295 331 A C -1.157 176.495 177.584 0.113 0.000 1.071 331 A CA -0.948 51.218 52.037 0.216 0.000 0.685 331 A CB 2.118 21.338 19.000 0.366 0.000 1.285 331 A HN 0.903 nan 8.150 nan 0.000 0.405 332 R N -0.403 120.241 120.500 0.239 0.000 2.764 332 R HA 0.774 5.114 4.340 0.000 0.000 0.270 332 R C -0.528 175.869 176.300 0.161 0.000 1.014 332 R CA -0.128 56.092 56.100 0.200 0.000 0.904 332 R CB 1.238 31.533 30.300 -0.010 0.000 1.236 332 R HN 0.988 nan 8.270 nan 0.000 0.466 333 S N 1.358 117.093 115.700 0.059 0.000 2.584 333 S HA 0.098 4.568 4.470 0.000 0.000 0.273 333 S C 1.246 175.653 174.600 -0.322 0.000 1.311 333 S CA -0.900 57.179 58.200 -0.202 0.000 1.034 333 S CB 1.264 64.345 63.200 -0.198 0.000 0.939 333 S HN 0.812 nan 8.310 nan 0.000 0.513 334 M N 2.163 121.452 119.600 -0.518 0.000 2.103 334 M HA -0.087 4.393 4.480 0.000 0.000 0.255 334 M C -0.983 174.989 176.300 -0.548 0.000 1.074 334 M CA 2.071 56.943 55.300 -0.714 0.000 1.090 334 M CB -2.007 29.764 32.600 -1.383 0.000 1.325 334 M HN 0.555 nan 8.290 nan 0.000 0.403 335 P HA -0.046 nan 4.420 nan 0.000 0.218 335 P C 0.253 177.289 177.300 -0.439 0.000 1.149 335 P CA 0.935 63.580 63.100 -0.759 0.000 0.817 335 P CB -0.745 30.303 31.700 -1.086 0.000 0.785 336 T N 1.647 115.977 114.554 -0.373 0.000 2.934 336 T HA 0.127 4.477 4.350 0.000 0.000 0.306 336 T C 0.904 175.296 174.700 -0.513 0.000 1.042 336 T CA 0.065 61.889 62.100 -0.460 0.000 1.145 336 T CB 0.041 68.727 68.868 -0.304 0.000 0.982 336 T HN 0.224 nan 8.240 nan 0.000 0.544 337 S N 2.456 117.651 115.700 -0.841 0.000 2.572 337 S HA 0.129 4.599 4.470 0.000 0.000 0.262 337 S C 1.603 176.050 174.600 -0.255 0.000 1.375 337 S CA -0.199 57.719 58.200 -0.471 0.000 0.996 337 S CB 0.323 63.246 63.200 -0.462 0.000 0.892 337 S HN 0.886 nan 8.310 nan 0.000 0.562 338 G N 0.099 108.811 108.800 -0.147 0.000 3.124 338 G HA2 0.389 4.349 3.960 0.000 0.000 0.212 338 G HA3 0.389 4.349 3.960 0.000 0.000 0.212 338 G C 1.227 176.035 174.900 -0.154 0.000 1.181 338 G CA 0.292 45.305 45.100 -0.146 0.000 0.803 338 G HN 1.064 nan 8.290 nan 0.000 0.529 339 A N 0.827 123.570 122.820 -0.128 0.000 1.883 339 A HA -0.051 4.269 4.320 0.000 0.000 0.217 339 A C 2.220 179.692 177.584 -0.187 0.000 1.186 339 A CA 1.533 53.519 52.037 -0.086 0.000 0.624 339 A CB -0.386 18.608 19.000 -0.010 0.000 0.822 339 A HN 0.498 nan 8.150 nan 0.000 0.444 340 L N 0.410 121.495 121.223 -0.230 0.000 2.131 340 L HA -0.176 4.164 4.340 0.000 0.000 0.210 340 L C 1.541 178.217 176.870 -0.323 0.000 1.092 340 L CA 2.665 57.308 54.840 -0.329 0.000 0.759 340 L CB -0.776 41.099 42.059 -0.307 0.000 0.903 340 L HN 0.456 nan 8.230 nan 0.000 0.435 341 D N -1.007 119.260 120.400 -0.222 0.000 2.117 341 D HA -0.152 4.488 4.640 0.000 0.000 0.197 341 D C 2.094 178.302 176.300 -0.153 0.000 0.987 341 D CA 0.972 54.874 54.000 -0.164 0.000 0.829 341 D CB -0.115 40.604 40.800 -0.134 0.000 0.961 341 D HN 0.189 nan 8.370 nan 0.000 0.460 342 R N 0.608 121.004 120.500 -0.174 0.000 2.105 342 R HA -0.064 4.276 4.340 0.000 0.000 0.239 342 R C 2.281 178.546 176.300 -0.057 0.000 1.135 342 R CA 0.492 56.543 56.100 -0.082 0.000 0.967 342 R CB -1.138 29.140 30.300 -0.036 0.000 0.861 342 R HN 0.246 nan 8.270 nan 0.000 0.442 343 V N 1.223 120.895 119.914 -0.403 0.000 2.323 343 V HA -0.137 3.983 4.120 0.000 0.000 0.244 343 V C 2.583 178.575 176.094 -0.168 0.000 1.041 343 V CA 1.674 63.667 62.300 -0.512 0.000 1.025 343 V CB -0.975 30.381 31.823 -0.780 0.000 0.656 343 V HN 0.297 nan 8.190 nan 0.000 0.451 344 A N 0.492 123.183 122.820 -0.215 0.000 1.917 344 A HA -0.310 4.010 4.320 0.000 0.000 0.219 344 A C 2.006 179.638 177.584 0.079 0.000 1.182 344 A CA 2.504 54.559 52.037 0.031 0.000 0.633 344 A CB -0.977 18.048 19.000 0.041 0.000 0.819 344 A HN 0.709 nan 8.150 nan 0.000 0.448 345 N N -0.248 118.472 118.700 0.033 0.000 2.396 345 N HA 0.050 4.790 4.740 0.000 0.000 0.180 345 N C 1.476 177.039 175.510 0.089 0.000 1.028 345 N CA 0.581 53.661 53.050 0.051 0.000 0.893 345 N CB -0.153 38.350 38.487 0.026 0.000 0.967 345 N HN 0.509 nan 8.380 nan 0.000 0.440 346 A N 0.648 123.554 122.820 0.142 0.000 2.235 346 A HA 0.024 4.344 4.320 0.000 0.000 0.208 346 A C 1.039 178.714 177.584 0.151 0.000 1.172 346 A CA 0.515 52.655 52.037 0.172 0.000 0.786 346 A CB -0.232 18.964 19.000 0.327 0.000 0.804 346 A HN 0.312 nan 8.150 nan 0.000 0.479 347 T N -4.504 110.136 114.554 0.144 0.000 2.887 347 T HA 0.449 4.799 4.350 0.000 0.000 0.292 347 T C -0.029 174.731 174.700 0.100 0.000 1.087 347 T CA -0.705 61.479 62.100 0.140 0.000 1.009 347 T CB 1.284 70.273 68.868 0.203 0.000 1.203 347 T HN 0.029 nan 8.240 nan 0.000 0.518 348 K N 0.786 121.233 120.400 0.079 0.000 2.665 348 K HA 0.334 4.654 4.320 0.000 0.000 0.214 348 K C -0.195 176.423 176.600 0.030 0.000 1.032 348 K CA 0.015 56.330 56.287 0.047 0.000 1.198 348 K CB -0.539 31.983 32.500 0.037 0.000 0.941 348 K HN 0.506 nan 8.250 nan 0.000 0.491 349 I N 1.128 121.722 120.570 0.039 0.000 2.392 349 I HA 0.195 4.365 4.170 0.000 0.000 0.295 349 I C 0.393 176.481 176.117 -0.048 0.000 0.985 349 I CA -0.893 60.391 61.300 -0.027 0.000 1.221 349 I CB 1.549 39.490 38.000 -0.099 0.000 1.366 349 I HN 0.033 nan 8.210 nan 0.000 0.467 350 A N 6.269 129.015 122.820 -0.123 0.000 2.466 350 A HA 0.430 4.750 4.320 0.000 0.000 0.238 350 A C -0.680 176.667 177.584 -0.395 0.000 1.074 350 A CA 0.046 51.927 52.037 -0.260 0.000 0.774 350 A CB 0.405 19.209 19.000 -0.326 0.000 1.015 350 A HN 0.588 nan 8.150 nan 0.000 0.498 351 L N 1.366 122.294 121.223 -0.491 0.000 2.385 351 L HA 0.699 5.039 4.340 0.000 0.000 0.273 351 L C -1.777 174.809 176.870 -0.474 0.000 0.990 351 L CA -0.345 54.276 54.840 -0.365 0.000 0.821 351 L CB 1.530 43.523 42.059 -0.110 0.000 1.279 351 L HN 0.574 nan 8.230 nan 0.000 0.412 352 Y N 2.495 122.876 120.300 0.134 0.000 2.350 352 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 352 Y C -0.098 175.895 175.900 0.155 0.000 0.961 352 Y CA -0.737 57.463 58.100 0.166 0.000 1.100 352 Y CB 1.564 40.143 38.460 0.199 0.000 1.179 352 Y HN 0.575 nan 8.280 nan 0.000 0.454 353 E N 2.834 123.221 120.200 0.312 0.000 2.089 353 E HA 0.358 4.708 4.350 0.000 0.000 0.284 353 E C -0.718 175.970 176.600 0.146 0.000 1.023 353 E CA -0.380 56.122 56.400 0.170 0.000 0.819 353 E CB 0.644 30.444 29.700 0.166 0.000 1.076 353 E HN 0.730 nan 8.360 nan 0.000 0.396 354 T N 1.743 116.195 114.554 -0.170 0.000 2.908 354 T HA 0.558 4.908 4.350 0.000 0.000 0.290 354 T C -2.683 171.548 174.700 -0.783 0.000 1.034 354 T CA -2.610 59.076 62.100 -0.691 0.000 1.010 354 T CB 1.673 70.143 68.868 -0.662 0.000 1.068 354 T HN 0.152 nan 8.240 nan 0.000 0.481 355 P HA 0.169 nan 4.420 nan 0.000 0.268 355 P C 0.333 177.271 177.300 -0.603 0.000 1.205 355 P CA -0.096 62.519 63.100 -0.809 0.000 0.771 355 P CB 0.113 31.165 31.700 -1.081 0.000 0.858 356 T N 1.293 115.652 114.554 -0.325 0.000 2.902 356 T HA 0.398 4.748 4.350 0.000 0.000 0.301 356 T C 0.449 175.131 174.700 -0.029 0.000 1.012 356 T CA 0.767 62.766 62.100 -0.169 0.000 1.151 356 T CB -1.141 67.680 68.868 -0.079 0.000 0.946 356 T HN 0.799 nan 8.240 nan 0.000 0.542 357 G N 4.324 113.129 108.800 0.009 0.000 2.594 357 G HA2 -0.109 3.851 3.960 0.000 0.000 0.422 357 G HA3 -0.109 3.851 3.960 0.000 0.000 0.422 357 G C 0.099 175.076 174.900 0.128 0.000 1.190 357 G CA -0.018 45.162 45.100 0.134 0.000 1.234 357 G HN 0.917 nan 8.290 nan 0.000 0.584 358 W N 2.352 123.656 121.300 0.007 0.000 2.207 358 W HA -0.417 4.243 4.660 0.000 0.000 0.335 358 W C 2.851 179.371 176.519 0.002 0.000 1.370 358 W CA 3.365 60.751 57.345 0.068 0.000 1.396 358 W CB 0.210 29.768 29.460 0.163 0.000 1.095 358 W HN 0.820 nan 8.180 nan 0.000 0.490 359 K N -1.086 119.475 120.400 0.269 0.000 2.163 359 K HA -0.309 4.011 4.320 0.000 0.000 0.210 359 K C 1.746 178.214 176.600 -0.221 0.000 1.048 359 K CA 2.313 58.625 56.287 0.042 0.000 0.928 359 K CB -1.512 30.906 32.500 -0.137 0.000 0.716 359 K HN 0.283 nan 8.250 nan 0.000 0.459 360 F N 0.611 120.413 119.950 -0.247 0.000 2.134 360 F HA -0.077 4.450 4.527 0.000 0.000 0.299 360 F C 2.145 177.765 175.800 -0.299 0.000 1.097 360 F CA 1.193 59.012 58.000 -0.302 0.000 1.264 360 F CB -0.489 38.205 39.000 -0.511 0.000 1.001 360 F HN -0.098 nan 8.300 nan 0.000 0.479 361 F N 0.415 120.182 119.950 -0.306 0.000 2.126 361 F HA -0.108 4.419 4.527 0.000 0.000 0.299 361 F C 2.647 178.180 175.800 -0.444 0.000 1.096 361 F CA 1.055 58.730 58.000 -0.541 0.000 1.255 361 F CB -1.675 36.630 39.000 -1.158 0.000 0.997 361 F HN -0.025 nan 8.300 nan 0.000 0.479 362 G N 0.251 108.919 108.800 -0.220 0.000 2.469 362 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 362 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 362 G C 1.658 176.590 174.900 0.053 0.000 1.150 362 G CA 1.159 46.317 45.100 0.097 0.000 0.763 362 G HN 0.313 nan 8.290 nan 0.000 0.561 363 N N 0.617 119.323 118.700 0.010 0.000 2.166 363 N HA -0.050 4.690 4.740 0.000 0.000 0.186 363 N C 2.247 177.756 175.510 -0.002 0.000 1.019 363 N CA 0.812 53.866 53.050 0.007 0.000 0.856 363 N CB -0.346 38.145 38.487 0.007 0.000 0.993 363 N HN 0.326 nan 8.380 nan 0.000 0.426 364 L N 0.440 121.654 121.223 -0.014 0.000 2.109 364 L HA -0.003 4.337 4.340 0.000 0.000 0.207 364 L C 2.406 179.269 176.870 -0.013 0.000 1.086 364 L CA 0.736 55.538 54.840 -0.063 0.000 0.760 364 L CB -0.299 41.693 42.059 -0.111 0.000 0.910 364 L HN 0.073 nan 8.230 nan 0.000 0.437 365 M N -0.572 119.038 119.600 0.017 0.000 2.086 365 M HA -0.209 4.271 4.480 0.000 0.000 0.261 365 M C 1.809 178.136 176.300 0.045 0.000 1.067 365 M CA 1.623 56.951 55.300 0.047 0.000 1.116 365 M CB -0.431 32.221 32.600 0.086 0.000 1.348 365 M HN 0.180 nan 8.290 nan 0.000 0.407 366 D N 0.558 120.983 120.400 0.041 0.000 2.178 366 D HA -0.082 4.558 4.640 0.000 0.000 0.201 366 D C 1.450 177.762 176.300 0.019 0.000 0.980 366 D CA 1.405 55.424 54.000 0.030 0.000 0.842 366 D CB -0.068 40.748 40.800 0.026 0.000 0.948 366 D HN 0.347 nan 8.370 nan 0.000 0.472 367 A N 0.770 123.596 122.820 0.010 0.000 2.310 367 A HA 0.145 4.466 4.320 0.000 0.000 0.230 367 A C 0.939 178.530 177.584 0.011 0.000 1.294 367 A CA 0.718 52.758 52.037 0.004 0.000 0.898 367 A CB -0.560 18.433 19.000 -0.011 0.000 0.917 367 A HN 0.153 nan 8.150 nan 0.000 0.491 368 S N -1.140 114.573 115.700 0.022 0.000 3.521 368 S HA -0.220 4.250 4.470 0.000 0.000 0.362 368 S C 0.609 175.233 174.600 0.040 0.000 1.044 368 S CA 1.586 59.804 58.200 0.031 0.000 1.091 368 S CB -1.819 61.396 63.200 0.025 0.000 0.908 368 S HN 0.659 nan 8.310 nan 0.000 0.473 369 K N -0.840 119.585 120.400 0.042 0.000 2.374 369 K HA 0.400 4.720 4.320 0.000 0.000 0.202 369 K C 0.015 176.709 176.600 0.157 0.000 1.040 369 K CA -0.142 56.201 56.287 0.093 0.000 1.085 369 K CB 0.543 33.068 32.500 0.041 0.000 0.873 369 K HN 0.528 nan 8.250 nan 0.000 0.539 370 L N 0.114 121.392 121.223 0.090 0.000 2.385 370 L HA 0.310 4.650 4.340 0.000 0.000 0.273 370 L C 0.323 177.231 176.870 0.062 0.000 0.990 370 L CA 0.177 55.071 54.840 0.090 0.000 0.821 370 L CB 2.218 44.316 42.059 0.064 0.000 1.279 370 L HN -0.165 nan 8.230 nan 0.000 0.412 371 S N 3.616 119.335 115.700 0.032 0.000 2.731 371 S HA 0.380 4.850 4.470 0.000 0.000 0.244 371 S C -0.361 174.337 174.600 0.163 0.000 1.084 371 S CA 0.037 58.326 58.200 0.150 0.000 0.877 371 S CB 0.427 63.703 63.200 0.128 0.000 0.798 371 S HN 0.431 nan 8.310 nan 0.000 0.496 372 L N 2.397 123.640 121.223 0.033 0.000 2.385 372 L HA 0.718 5.058 4.340 0.000 0.000 0.273 372 L C -1.088 175.783 176.870 0.002 0.000 0.990 372 L CA -0.511 54.370 54.840 0.068 0.000 0.821 372 L CB 1.420 43.541 42.059 0.103 0.000 1.279 372 L HN 0.524 nan 8.230 nan 0.000 0.412 373 C N 1.543 120.735 119.300 -0.180 0.000 3.241 373 C HA 1.067 5.527 4.460 0.000 0.000 0.312 373 C C -0.118 174.649 174.990 -0.372 0.000 1.350 373 C CA -0.087 58.651 59.018 -0.467 0.000 1.415 373 C CB 1.136 28.154 27.740 -1.204 0.000 1.770 373 C HN 1.217 nan 8.230 nan 0.000 0.466 374 G N 0.453 109.063 108.800 -0.317 0.000 2.646 374 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 374 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 374 G C -2.164 172.791 174.900 0.092 0.000 1.445 374 G CA -0.428 44.644 45.100 -0.048 0.000 0.814 374 G HN 0.927 nan 8.290 nan 0.000 0.495 375 E N -0.457 119.831 120.200 0.147 0.000 2.288 375 E HA 0.250 4.600 4.350 0.000 0.000 0.268 375 E C 0.200 176.820 176.600 0.034 0.000 0.885 375 E CA -0.624 55.855 56.400 0.132 0.000 0.767 375 E CB 2.424 32.259 29.700 0.225 0.000 1.220 375 E HN 0.680 nan 8.360 nan 0.000 0.427 376 E N 0.127 120.306 120.200 -0.034 0.000 2.401 376 E HA -0.135 4.215 4.350 0.000 0.000 0.199 376 E C 0.677 177.271 176.600 -0.009 0.000 1.023 376 E CA 0.756 57.112 56.400 -0.072 0.000 0.859 376 E CB -0.137 29.548 29.700 -0.025 0.000 0.780 376 E HN 0.228 nan 8.360 nan 0.000 0.523 377 S N 0.471 116.237 115.700 0.110 0.000 3.122 377 S HA 0.163 4.633 4.470 0.000 0.000 0.249 377 S C -0.328 174.502 174.600 0.383 0.000 1.334 377 S CA -0.596 57.753 58.200 0.248 0.000 1.251 377 S CB -1.498 61.829 63.200 0.211 0.000 1.034 377 S HN 0.298 nan 8.310 nan 0.000 0.478 378 F N -0.561 119.478 119.950 0.147 0.000 3.067 378 F HA -0.161 4.366 4.527 0.000 0.000 0.279 378 F C 0.944 176.844 175.800 0.166 0.000 0.945 378 F CA 0.625 58.714 58.000 0.148 0.000 0.948 378 F CB -1.735 37.345 39.000 0.132 0.000 0.898 378 F HN 0.600 nan 8.300 nan 0.000 0.746 379 G N 0.339 109.304 108.800 0.276 0.000 2.544 379 G HA2 0.684 4.644 3.960 0.000 0.000 0.313 379 G HA3 0.684 4.644 3.960 0.000 0.000 0.313 379 G C -0.723 174.337 174.900 0.267 0.000 1.316 379 G CA -0.411 44.865 45.100 0.293 0.000 0.944 379 G HN 0.100 nan 8.290 nan 0.000 0.489 380 T N 0.132 114.866 114.554 0.301 0.000 2.906 380 T HA 0.909 5.260 4.350 0.000 0.000 0.295 380 T C 0.210 175.066 174.700 0.260 0.000 1.061 380 T CA -0.188 62.086 62.100 0.290 0.000 1.000 380 T CB 2.281 71.385 68.868 0.393 0.000 1.103 380 T HN 1.191 nan 8.240 nan 0.000 0.486 381 G N 0.516 109.360 108.800 0.073 0.000 2.490 381 G HA2 0.727 4.687 3.960 0.000 0.000 0.308 381 G HA3 0.727 4.687 3.960 0.000 0.000 0.308 381 G C -1.344 173.287 174.900 -0.449 0.000 1.286 381 G CA -0.185 44.759 45.100 -0.260 0.000 0.825 381 G HN 1.296 nan 8.290 nan 0.000 0.479 382 S N -1.587 113.886 115.700 -0.378 0.000 2.636 382 S HA 0.459 4.929 4.470 0.000 0.000 0.268 382 S C 0.022 174.625 174.600 0.004 0.000 1.159 382 S CA 0.399 58.546 58.200 -0.089 0.000 0.815 382 S CB 1.621 64.876 63.200 0.093 0.000 1.130 382 S HN 0.995 nan 8.310 nan 0.000 0.471 383 D N 0.593 121.076 120.400 0.140 0.000 2.392 383 D HA -0.207 4.433 4.640 0.000 0.000 0.228 383 D C 1.430 177.757 176.300 0.045 0.000 1.003 383 D CA 1.222 55.289 54.000 0.112 0.000 0.917 383 D CB -0.931 39.966 40.800 0.161 0.000 0.890 383 D HN 0.850 nan 8.370 nan 0.000 0.532 384 H N 0.963 119.952 119.070 -0.135 0.000 2.489 384 H HA -0.042 4.514 4.556 0.000 0.000 0.295 384 H C 1.100 176.333 175.328 -0.158 0.000 1.082 384 H CA 1.044 56.927 56.048 -0.275 0.000 1.295 384 H CB -0.208 29.164 29.762 -0.649 0.000 1.380 384 H HN 0.431 nan 8.280 nan 0.000 0.548 385 I N -3.548 116.622 120.570 -0.667 0.000 3.493 385 I HA 0.441 4.611 4.170 0.000 0.000 0.315 385 I C -0.134 175.823 176.117 -0.267 0.000 1.202 385 I CA -1.388 59.636 61.300 -0.460 0.000 0.943 385 I CB 1.886 39.541 38.000 -0.576 0.000 1.349 385 I HN -0.309 nan 8.210 nan 0.000 0.480 386 R N 1.099 121.457 120.500 -0.237 0.000 2.700 386 R HA 0.502 4.842 4.340 0.000 0.000 0.377 386 R C -0.705 175.149 176.300 -0.744 0.000 1.130 386 R CA -0.090 55.909 56.100 -0.168 0.000 1.055 386 R CB 0.053 30.338 30.300 -0.025 0.000 1.387 386 R HN 0.606 nan 8.270 nan 0.000 0.580 387 E N 0.236 119.908 120.200 -0.881 0.000 2.456 387 E HA 0.356 4.706 4.350 0.000 0.000 0.276 387 E C -0.567 175.491 176.600 -0.903 0.000 0.981 387 E CA -0.860 54.858 56.400 -1.136 0.000 0.814 387 E CB 2.131 31.492 29.700 -0.565 0.000 1.382 387 E HN -0.158 nan 8.360 nan 0.000 0.459 388 K N 0.459 120.421 120.400 -0.730 0.000 2.132 388 K HA 0.236 4.556 4.320 0.000 0.000 0.240 388 K C -0.466 176.103 176.600 -0.052 0.000 1.036 388 K CA 0.034 56.210 56.287 -0.186 0.000 0.888 388 K CB 0.333 32.847 32.500 0.023 0.000 1.071 388 K HN 0.187 nan 8.250 nan 0.000 0.502 389 D N -0.547 119.929 120.400 0.127 0.000 2.318 389 D HA 0.175 4.815 4.640 0.000 0.000 0.233 389 D C 0.474 177.007 176.300 0.387 0.000 1.348 389 D CA -0.257 53.885 54.000 0.236 0.000 0.983 389 D CB 1.089 42.093 40.800 0.342 0.000 1.416 389 D HN 0.552 nan 8.370 nan 0.000 0.558 390 G N 1.912 110.895 108.800 0.306 0.000 2.421 390 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 390 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 390 G C 1.333 176.535 174.900 0.504 0.000 1.171 390 G CA 0.441 45.819 45.100 0.463 0.000 0.775 390 G HN 0.441 nan 8.290 nan 0.000 0.543 391 L N -0.498 120.804 121.223 0.131 0.000 2.191 391 L HA 0.076 4.416 4.340 0.000 0.000 0.212 391 L C 2.325 179.379 176.870 0.308 0.000 1.103 391 L CA 1.288 56.199 54.840 0.119 0.000 0.769 391 L CB -0.554 41.478 42.059 -0.045 0.000 0.908 391 L HN 0.506 nan 8.230 nan 0.000 0.438 392 W N -0.063 121.385 121.300 0.246 0.000 2.379 392 W HA -0.170 4.490 4.660 0.000 0.000 0.307 392 W C 2.356 179.056 176.519 0.302 0.000 1.200 392 W CA 2.263 59.789 57.345 0.301 0.000 1.297 392 W CB -0.310 29.325 29.460 0.291 0.000 1.140 392 W HN 0.182 nan 8.180 nan 0.000 0.507 393 A N -0.092 123.108 122.820 0.633 0.000 1.933 393 A HA -0.179 4.141 4.320 0.000 0.000 0.218 393 A C 1.990 179.746 177.584 0.287 0.000 1.175 393 A CA 2.220 54.516 52.037 0.432 0.000 0.628 393 A CB -1.216 18.125 19.000 0.567 0.000 0.814 393 A HN 0.217 nan 8.150 nan 0.000 0.444 394 V N 0.196 120.304 119.914 0.324 0.000 2.261 394 V HA -0.252 3.869 4.120 0.000 0.000 0.246 394 V C 2.537 178.628 176.094 -0.004 0.000 1.047 394 V CA 1.993 64.482 62.300 0.314 0.000 1.015 394 V CB -0.706 31.387 31.823 0.450 0.000 0.642 394 V HN 0.590 nan 8.190 nan 0.000 0.446 395 L N -0.051 121.017 121.223 -0.258 0.000 2.191 395 L HA -0.132 4.208 4.340 0.000 0.000 0.212 395 L C 2.644 178.991 176.870 -0.871 0.000 1.103 395 L CA 1.297 55.712 54.840 -0.708 0.000 0.769 395 L CB -0.794 40.569 42.059 -1.160 0.000 0.908 395 L HN 0.382 nan 8.230 nan 0.000 0.438 396 A N -0.701 121.698 122.820 -0.702 0.000 1.930 396 A HA -0.207 4.113 4.320 0.000 0.000 0.217 396 A C 1.922 179.334 177.584 -0.287 0.000 1.175 396 A CA 1.061 52.841 52.037 -0.429 0.000 0.627 396 A CB -0.760 17.919 19.000 -0.535 0.000 0.815 396 A HN 0.487 nan 8.150 nan 0.000 0.443 397 W N 0.129 121.271 121.300 -0.264 0.000 2.388 397 W HA -0.008 4.652 4.660 0.000 0.000 0.294 397 W C 1.980 178.262 176.519 -0.396 0.000 1.212 397 W CA 1.171 58.375 57.345 -0.235 0.000 1.271 397 W CB -0.161 29.241 29.460 -0.096 0.000 1.126 397 W HN 0.223 nan 8.180 nan 0.000 0.535 398 L N -0.749 120.307 121.223 -0.277 0.000 2.141 398 L HA -0.209 4.131 4.340 0.000 0.000 0.209 398 L C 2.399 179.125 176.870 -0.240 0.000 1.094 398 L CA 1.136 55.765 54.840 -0.352 0.000 0.763 398 L CB -0.952 40.882 42.059 -0.374 0.000 0.908 398 L HN -0.172 nan 8.230 nan 0.000 0.437 399 S N 0.267 115.826 115.700 -0.235 0.000 2.356 399 S HA -0.126 4.344 4.470 0.000 0.000 0.223 399 S C 1.973 176.500 174.600 -0.121 0.000 1.032 399 S CA 1.224 59.346 58.200 -0.130 0.000 1.005 399 S CB -0.234 62.938 63.200 -0.047 0.000 0.867 399 S HN 0.287 nan 8.310 nan 0.000 0.449 400 I N 1.383 121.837 120.570 -0.193 0.000 2.226 400 I HA -0.193 3.977 4.170 0.000 0.000 0.245 400 I C 2.150 178.176 176.117 -0.152 0.000 1.100 400 I CA 1.115 62.283 61.300 -0.220 0.000 1.374 400 I CB -0.415 37.323 38.000 -0.437 0.000 1.057 400 I HN 0.229 nan 8.210 nan 0.000 0.413 401 L N 0.525 121.671 121.223 -0.129 0.000 2.017 401 L HA -0.221 4.119 4.340 0.000 0.000 0.208 401 L C 2.862 179.688 176.870 -0.072 0.000 1.073 401 L CA 1.457 56.251 54.840 -0.077 0.000 0.745 401 L CB -0.687 41.318 42.059 -0.089 0.000 0.894 401 L HN 0.253 nan 8.230 nan 0.000 0.432 402 A N -0.641 122.129 122.820 -0.084 0.000 1.972 402 A HA -0.190 4.130 4.320 0.000 0.000 0.219 402 A C 2.318 179.880 177.584 -0.036 0.000 1.169 402 A CA 2.294 54.297 52.037 -0.056 0.000 0.635 402 A CB -0.773 18.194 19.000 -0.055 0.000 0.810 402 A HN 0.426 nan 8.150 nan 0.000 0.446 403 T N -0.540 113.991 114.554 -0.038 0.000 2.770 403 T HA -0.060 4.290 4.350 0.000 0.000 0.263 403 T C 2.098 176.784 174.700 -0.023 0.000 1.039 403 T CA 1.113 63.201 62.100 -0.021 0.000 1.142 403 T CB -0.153 68.704 68.868 -0.017 0.000 0.868 403 T HN 0.362 nan 8.240 nan 0.000 0.435 404 R N 1.134 121.611 120.500 -0.037 0.000 2.090 404 R HA 0.131 4.472 4.340 0.000 0.000 0.228 404 R C 1.065 177.352 176.300 -0.023 0.000 1.110 404 R CA 0.627 56.708 56.100 -0.031 0.000 0.973 404 R CB -0.305 29.968 30.300 -0.045 0.000 0.869 404 R HN 0.447 nan 8.270 nan 0.000 0.440 405 K N -0.090 120.295 120.400 -0.024 0.000 3.407 405 K HA -0.209 4.111 4.320 0.000 0.000 0.312 405 K C -0.205 176.386 176.600 -0.014 0.000 1.302 405 K CA 0.941 57.217 56.287 -0.018 0.000 0.931 405 K CB -0.942 31.549 32.500 -0.014 0.000 1.257 405 K HN 0.356 nan 8.250 nan 0.000 0.454 406 Q N 0.283 120.074 119.800 -0.014 0.000 2.240 406 Q HA 0.422 4.762 4.340 0.000 0.000 0.260 406 Q C 0.238 176.239 176.000 0.001 0.000 1.018 406 Q CA -0.470 55.325 55.803 -0.012 0.000 0.898 406 Q CB 1.748 30.474 28.738 -0.020 0.000 1.301 406 Q HN 0.245 nan 8.270 nan 0.000 0.469 407 S N -0.713 114.982 115.700 -0.009 0.000 2.614 407 S HA 0.106 4.576 4.470 0.000 0.000 0.265 407 S C 1.123 175.739 174.600 0.027 0.000 1.303 407 S CA -0.687 57.516 58.200 0.004 0.000 1.000 407 S CB 0.789 63.971 63.200 -0.030 0.000 0.935 407 S HN 0.443 nan 8.310 nan 0.000 0.551 408 V N 1.586 121.554 119.914 0.090 0.000 2.469 408 V HA -0.166 3.954 4.120 0.000 0.000 0.251 408 V C 2.727 178.802 176.094 -0.032 0.000 1.064 408 V CA 2.415 64.822 62.300 0.178 0.000 1.066 408 V CB -1.236 30.708 31.823 0.202 0.000 0.667 408 V HN 1.022 nan 8.190 nan 0.000 0.461 409 E N -0.272 119.700 120.200 -0.381 0.000 2.107 409 E HA -0.211 4.139 4.350 0.000 0.000 0.191 409 E C 1.874 178.207 176.600 -0.445 0.000 0.982 409 E CA 1.226 57.078 56.400 -0.914 0.000 0.809 409 E CB -0.007 29.141 29.700 -0.920 0.000 0.756 409 E HN 0.637 nan 8.360 nan 0.000 0.459 410 D N 0.422 120.679 120.400 -0.238 0.000 2.149 410 D HA -0.118 4.522 4.640 0.000 0.000 0.201 410 D C 2.087 178.313 176.300 -0.124 0.000 0.972 410 D CA 0.753 54.660 54.000 -0.154 0.000 0.835 410 D CB -0.039 40.704 40.800 -0.094 0.000 0.966 410 D HN 0.304 nan 8.370 nan 0.000 0.476 411 I N 0.857 121.380 120.570 -0.079 0.000 2.208 411 I HA -0.248 3.922 4.170 0.000 0.000 0.245 411 I C 2.492 178.540 176.117 -0.115 0.000 1.097 411 I CA 0.789 62.056 61.300 -0.056 0.000 1.363 411 I CB -0.123 37.879 38.000 0.005 0.000 1.051 411 I HN -0.036 nan 8.210 nan 0.000 0.413 412 L N 0.263 121.360 121.223 -0.210 0.000 2.156 412 L HA -0.170 4.170 4.340 0.000 0.000 0.208 412 L C 2.509 178.952 176.870 -0.712 0.000 1.095 412 L CA 1.264 55.764 54.840 -0.567 0.000 0.770 412 L CB -0.302 41.337 42.059 -0.701 0.000 0.914 412 L HN 0.130 nan 8.230 nan 0.000 0.439 413 K N -0.235 119.931 120.400 -0.389 0.000 2.057 413 K HA -0.241 4.079 4.320 0.000 0.000 0.207 413 K C 1.708 178.247 176.600 -0.103 0.000 1.049 413 K CA 1.856 58.052 56.287 -0.151 0.000 0.931 413 K CB -0.148 32.267 32.500 -0.141 0.000 0.714 413 K HN 0.219 nan 8.250 nan 0.000 0.440 414 D N -0.128 120.225 120.400 -0.079 0.000 2.117 414 D HA -0.195 4.446 4.640 0.000 0.000 0.198 414 D C 1.895 178.262 176.300 0.111 0.000 0.982 414 D CA 1.287 55.293 54.000 0.010 0.000 0.828 414 D CB 0.065 40.869 40.800 0.008 0.000 0.967 414 D HN 0.237 nan 8.370 nan 0.000 0.464 415 H N -0.959 118.107 119.070 -0.006 0.000 2.293 415 H HA -0.124 4.432 4.556 0.000 0.000 0.300 415 H C 1.497 177.015 175.328 0.316 0.000 1.082 415 H CA 2.059 58.185 56.048 0.131 0.000 1.308 415 H CB -0.302 29.422 29.762 -0.064 0.000 1.375 415 H HN 0.264 nan 8.280 nan 0.000 0.495 416 W N 0.072 121.494 121.300 0.203 0.000 2.421 416 W HA -0.099 4.562 4.660 0.000 0.000 0.270 416 W C 2.033 178.676 176.519 0.206 0.000 1.233 416 W CA 1.168 58.601 57.345 0.146 0.000 1.226 416 W CB -0.878 28.653 29.460 0.118 0.000 1.121 416 W HN 0.465 nan 8.180 nan 0.000 0.579 417 H N -0.693 118.515 119.070 0.230 0.000 2.415 417 H HA 0.018 4.574 4.556 0.000 0.000 0.297 417 H C 2.085 177.427 175.328 0.023 0.000 1.048 417 H CA 1.559 57.675 56.048 0.113 0.000 1.365 417 H CB -0.116 29.695 29.762 0.083 0.000 1.421 417 H HN 0.030 nan 8.280 nan 0.000 0.533 418 K N -0.372 120.078 120.400 0.084 0.000 2.031 418 K HA -0.056 4.264 4.320 0.000 0.000 0.205 418 K C 0.736 177.105 176.600 -0.384 0.000 1.049 418 K CA 1.229 57.387 56.287 -0.214 0.000 0.939 418 K CB 0.072 32.356 32.500 -0.359 0.000 0.717 418 K HN 0.166 nan 8.250 nan 0.000 0.438 419 F N 0.019 119.945 119.950 -0.040 0.000 2.695 419 F HA 0.288 4.815 4.527 0.000 0.000 0.303 419 F C 0.851 176.749 175.800 0.162 0.000 1.091 419 F CA 0.201 58.194 58.000 -0.012 0.000 1.300 419 F CB 0.987 39.887 39.000 -0.166 0.000 1.071 419 F HN 0.176 nan 8.300 nan 0.000 0.578 420 G N 1.396 110.384 108.800 0.313 0.000 2.756 420 G HA2 -0.222 3.738 3.960 0.000 0.000 0.678 420 G HA3 -0.222 3.738 3.960 0.000 0.000 0.678 420 G C -0.826 174.258 174.900 0.306 0.000 1.349 420 G CA -1.013 44.257 45.100 0.283 0.000 0.847 420 G HN 0.335 nan 8.290 nan 0.000 0.548 421 R N 0.506 121.016 120.500 0.018 0.000 2.295 421 R HA 0.375 4.715 4.340 0.000 0.000 0.324 421 R C -0.020 176.209 176.300 -0.119 0.000 0.968 421 R CA -0.693 55.230 56.100 -0.294 0.000 0.837 421 R CB 0.362 30.044 30.300 -1.031 0.000 1.133 421 R HN 0.518 nan 8.270 nan 0.000 0.450 422 N N 5.686 124.393 118.700 0.011 0.000 2.868 422 N HA 0.069 4.809 4.740 0.000 0.000 0.252 422 N C -0.958 174.578 175.510 0.044 0.000 1.130 422 N CA -0.067 53.073 53.050 0.151 0.000 1.026 422 N CB 0.339 38.904 38.487 0.131 0.000 1.335 422 N HN 0.345 nan 8.380 nan 0.000 0.516 423 F N 1.712 121.690 119.950 0.046 0.000 2.612 423 F HA 0.022 4.549 4.527 0.000 0.000 0.389 423 F C 0.507 176.395 175.800 0.148 0.000 1.055 423 F CA 0.336 58.349 58.000 0.021 0.000 1.232 423 F CB 0.059 39.040 39.000 -0.032 0.000 1.044 423 F HN 0.291 nan 8.300 nan 0.000 0.560 424 F N 2.665 122.687 119.950 0.119 0.000 2.565 424 F HA 0.601 5.129 4.527 0.000 0.000 0.313 424 F C -0.409 175.425 175.800 0.056 0.000 1.091 424 F CA -0.379 57.658 58.000 0.062 0.000 0.915 424 F CB 2.046 41.066 39.000 0.032 0.000 1.208 424 F HN 0.357 nan 8.300 nan 0.000 0.453 425 T N 5.163 119.311 114.554 -0.676 0.000 2.982 425 T HA 0.381 4.731 4.350 0.000 0.000 0.321 425 T C -1.824 172.455 174.700 -0.702 0.000 1.229 425 T CA -0.695 61.122 62.100 -0.472 0.000 1.044 425 T CB 1.327 70.031 68.868 -0.272 0.000 1.184 425 T HN 0.746 nan 8.240 nan 0.000 0.477 426 R N 3.808 124.092 120.500 -0.360 0.000 2.275 426 R HA 0.305 4.646 4.340 0.000 0.000 0.326 426 R C -1.123 175.119 176.300 -0.096 0.000 0.973 426 R CA -0.468 55.439 56.100 -0.323 0.000 0.854 426 R CB 0.657 30.856 30.300 -0.168 0.000 1.156 426 R HN 0.726 nan 8.270 nan 0.000 0.487 427 Y N 3.253 123.289 120.300 -0.440 0.000 2.595 427 Y HA 0.089 4.639 4.550 0.000 0.000 0.347 427 Y C -0.203 175.359 175.900 -0.563 0.000 1.025 427 Y CA -1.025 56.779 58.100 -0.492 0.000 1.295 427 Y CB 0.901 39.075 38.460 -0.478 0.000 1.147 427 Y HN 0.430 nan 8.280 nan 0.000 0.515 428 D N 2.917 123.119 120.400 -0.331 0.000 2.393 428 D HA 0.078 4.718 4.640 0.000 0.000 0.232 428 D C -0.966 175.147 176.300 -0.311 0.000 1.192 428 D CA -0.147 53.697 54.000 -0.261 0.000 0.882 428 D CB 0.144 40.858 40.800 -0.143 0.000 1.038 428 D HN 0.326 nan 8.370 nan 0.000 0.499 429 Y N 2.166 122.447 120.300 -0.033 0.000 2.613 429 Y HA 0.078 4.629 4.550 0.000 0.000 0.354 429 Y C 1.069 176.963 175.900 -0.010 0.000 1.063 429 Y CA -0.219 57.868 58.100 -0.021 0.000 1.384 429 Y CB 0.162 38.628 38.460 0.009 0.000 1.199 429 Y HN 0.167 nan 8.280 nan 0.000 0.517 430 E N 2.395 122.639 120.200 0.073 0.000 2.360 430 E HA -0.016 4.334 4.350 0.000 0.000 0.269 430 E C 0.167 176.807 176.600 0.065 0.000 1.022 430 E CA -0.327 56.105 56.400 0.054 0.000 0.887 430 E CB 0.610 30.319 29.700 0.015 0.000 0.990 430 E HN 0.485 nan 8.360 nan 0.000 0.426 431 E N -0.028 120.206 120.200 0.057 0.000 2.359 431 E HA -0.197 4.153 4.350 0.000 0.000 0.157 431 E C -0.582 176.045 176.600 0.044 0.000 1.718 431 E CA 0.463 56.891 56.400 0.046 0.000 0.620 431 E CB -0.906 28.815 29.700 0.034 0.000 1.057 431 E HN 0.354 nan 8.360 nan 0.000 0.322 432 V N -0.412 119.530 119.914 0.047 0.000 3.096 432 V HA 0.651 4.771 4.120 0.000 0.000 0.319 432 V C 0.462 176.567 176.094 0.019 0.000 1.082 432 V CA -0.984 61.334 62.300 0.030 0.000 1.022 432 V CB 2.016 33.854 31.823 0.025 0.000 1.103 432 V HN 0.272 nan 8.190 nan 0.000 0.455 433 E N 1.403 121.607 120.200 0.007 0.000 2.299 433 E HA 0.504 4.854 4.350 0.000 0.000 0.272 433 E C 1.039 177.642 176.600 0.004 0.000 1.043 433 E CA 0.685 57.088 56.400 0.005 0.000 0.895 433 E CB 0.955 30.655 29.700 -0.000 0.000 1.011 433 E HN 0.990 nan 8.360 nan 0.000 0.432 434 A N 5.519 128.345 122.820 0.009 0.000 1.894 434 A HA -0.325 3.995 4.320 0.000 0.000 0.220 434 A C 1.957 179.543 177.584 0.003 0.000 1.237 434 A CA 2.064 54.107 52.037 0.010 0.000 0.660 434 A CB -0.683 18.325 19.000 0.013 0.000 0.835 434 A HN 0.776 nan 8.150 nan 0.000 0.461 435 E N -0.731 119.469 120.200 -0.001 0.000 2.038 435 E HA -0.176 4.174 4.350 0.000 0.000 0.195 435 E C 2.298 178.889 176.600 -0.016 0.000 1.000 435 E CA 1.516 57.913 56.400 -0.006 0.000 0.803 435 E CB -0.757 28.939 29.700 -0.006 0.000 0.750 435 E HN 0.541 nan 8.360 nan 0.000 0.448 436 G N 0.769 109.557 108.800 -0.019 0.000 2.440 436 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 436 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 436 G C 1.711 176.586 174.900 -0.042 0.000 1.154 436 G CA 1.700 46.781 45.100 -0.032 0.000 0.767 436 G HN 0.436 nan 8.290 nan 0.000 0.552 437 A N 0.850 123.652 122.820 -0.030 0.000 1.855 437 A HA -0.041 4.279 4.320 0.000 0.000 0.215 437 A C 2.703 180.266 177.584 -0.035 0.000 1.191 437 A CA 2.962 54.980 52.037 -0.032 0.000 0.613 437 A CB -1.298 17.700 19.000 -0.003 0.000 0.829 437 A HN 0.563 nan 8.150 nan 0.000 0.442 438 T N -1.427 113.116 114.554 -0.019 0.000 2.720 438 T HA -0.228 4.122 4.350 0.000 0.000 0.268 438 T C 1.900 176.579 174.700 -0.035 0.000 1.037 438 T CA 1.765 63.855 62.100 -0.017 0.000 1.144 438 T CB -0.347 68.519 68.868 -0.004 0.000 0.864 438 T HN 0.505 nan 8.240 nan 0.000 0.444 439 K N 0.580 120.957 120.400 -0.038 0.000 2.026 439 K HA -0.047 4.273 4.320 0.000 0.000 0.208 439 K C 2.551 179.105 176.600 -0.075 0.000 1.048 439 K CA 1.469 57.727 56.287 -0.047 0.000 0.929 439 K CB -0.375 32.101 32.500 -0.040 0.000 0.713 439 K HN 0.428 nan 8.250 nan 0.000 0.439 440 M N 0.275 119.819 119.600 -0.093 0.000 2.082 440 M HA -0.230 4.251 4.480 0.000 0.000 0.258 440 M C 2.017 178.203 176.300 -0.190 0.000 1.069 440 M CA 1.583 56.799 55.300 -0.141 0.000 1.102 440 M CB -0.008 32.499 32.600 -0.154 0.000 1.336 440 M HN 0.198 nan 8.290 nan 0.000 0.404 441 M N -0.288 119.214 119.600 -0.164 0.000 2.117 441 M HA -0.189 4.291 4.480 0.000 0.000 0.262 441 M C 2.054 178.270 176.300 -0.141 0.000 1.065 441 M CA 1.722 56.917 55.300 -0.175 0.000 1.114 441 M CB -1.122 31.422 32.600 -0.093 0.000 1.361 441 M HN 0.158 nan 8.290 nan 0.000 0.408 442 K N 0.519 120.864 120.400 -0.091 0.000 2.057 442 K HA -0.126 4.194 4.320 0.000 0.000 0.206 442 K C 1.488 178.034 176.600 -0.090 0.000 1.050 442 K CA 1.291 57.540 56.287 -0.064 0.000 0.935 442 K CB -0.089 32.391 32.500 -0.034 0.000 0.715 442 K HN 0.172 nan 8.250 nan 0.000 0.439 443 D N 0.023 120.360 120.400 -0.106 0.000 2.078 443 D HA -0.161 4.480 4.640 0.000 0.000 0.193 443 D C 1.686 177.888 176.300 -0.163 0.000 0.990 443 D CA 0.899 54.833 54.000 -0.110 0.000 0.827 443 D CB -0.305 40.436 40.800 -0.097 0.000 0.975 443 D HN 0.049 nan 8.370 nan 0.000 0.451 444 L N 1.171 122.265 121.223 -0.215 0.000 2.083 444 L HA -0.116 4.224 4.340 0.000 0.000 0.209 444 L C 1.982 178.636 176.870 -0.360 0.000 1.083 444 L CA 1.713 56.385 54.840 -0.281 0.000 0.752 444 L CB -0.533 41.317 42.059 -0.347 0.000 0.899 444 L HN 0.026 nan 8.230 nan 0.000 0.433 445 E N -0.602 119.409 120.200 -0.316 0.000 2.038 445 E HA -0.280 4.070 4.350 0.000 0.000 0.195 445 E C 2.128 178.427 176.600 -0.502 0.000 1.000 445 E CA 1.446 57.601 56.400 -0.409 0.000 0.803 445 E CB -0.223 29.388 29.700 -0.149 0.000 0.750 445 E HN 0.624 nan 8.360 nan 0.000 0.448 446 A N 0.801 123.501 122.820 -0.201 0.000 1.902 446 A HA -0.176 4.144 4.320 0.000 0.000 0.217 446 A C 2.118 179.575 177.584 -0.212 0.000 1.181 446 A CA 1.301 53.286 52.037 -0.085 0.000 0.623 446 A CB -0.634 18.345 19.000 -0.035 0.000 0.818 446 A HN 0.378 nan 8.150 nan 0.000 0.443 447 L N -0.722 120.311 121.223 -0.317 0.000 2.083 447 L HA -0.055 4.285 4.340 0.000 0.000 0.209 447 L C 2.292 178.576 176.870 -0.978 0.000 1.083 447 L CA 1.975 56.551 54.840 -0.440 0.000 0.752 447 L CB -0.509 41.345 42.059 -0.342 0.000 0.899 447 L HN 0.437 nan 8.230 nan 0.000 0.433 448 M N -1.976 117.022 119.600 -1.004 0.000 2.492 448 M HA -0.059 4.421 4.480 0.000 0.000 0.262 448 M C 0.457 176.397 176.300 -0.600 0.000 1.090 448 M CA 0.787 55.414 55.300 -1.121 0.000 1.110 448 M CB 0.038 32.126 32.600 -0.854 0.000 1.407 448 M HN 0.124 nan 8.290 nan 0.000 0.470 449 F N -0.353 119.466 119.950 -0.219 0.000 2.639 449 F HA 0.186 4.713 4.527 0.000 0.000 0.300 449 F C 0.502 176.279 175.800 -0.038 0.000 1.109 449 F CA -1.431 56.524 58.000 -0.075 0.000 1.335 449 F CB -0.876 38.092 39.000 -0.055 0.000 1.014 449 F HN -0.001 nan 8.300 nan 0.000 0.537 450 D N 0.405 120.849 120.400 0.073 0.000 2.383 450 D HA 0.010 4.650 4.640 0.000 0.000 0.252 450 D C 1.758 178.169 176.300 0.185 0.000 1.166 450 D CA 0.046 54.117 54.000 0.118 0.000 0.879 450 D CB 0.923 41.788 40.800 0.108 0.000 1.164 450 D HN -0.144 nan 8.370 nan 0.000 0.462 451 R N 2.476 123.058 120.500 0.135 0.000 2.133 451 R HA -0.138 4.202 4.340 0.000 0.000 0.247 451 R C 0.677 177.052 176.300 0.125 0.000 1.151 451 R CA 1.212 57.382 56.100 0.117 0.000 0.971 451 R CB -0.434 29.913 30.300 0.078 0.000 0.866 451 R HN 0.473 nan 8.270 nan 0.000 0.447 452 S N 0.103 115.883 115.700 0.133 0.000 2.679 452 S HA 0.091 4.561 4.470 0.000 0.000 0.233 452 S C 0.695 175.381 174.600 0.143 0.000 0.951 452 S CA -0.432 57.833 58.200 0.108 0.000 0.973 452 S CB -0.100 63.148 63.200 0.079 0.000 0.778 452 S HN 0.278 nan 8.310 nan 0.000 0.477 453 F N 1.492 121.455 119.950 0.022 0.000 2.164 453 F HA 0.165 4.692 4.527 0.000 0.000 0.287 453 F C 0.852 176.646 175.800 -0.009 0.000 1.086 453 F CA 0.450 58.453 58.000 0.006 0.000 1.249 453 F CB 0.080 39.098 39.000 0.031 0.000 1.059 453 F HN -0.108 nan 8.300 nan 0.000 0.490 454 V N 1.767 121.751 119.914 0.115 0.000 2.493 454 V HA 0.222 4.342 4.120 0.000 0.000 0.292 454 V C 0.973 177.035 176.094 -0.053 0.000 1.016 454 V CA 1.383 63.689 62.300 0.009 0.000 1.097 454 V CB -0.023 31.855 31.823 0.090 0.000 0.947 454 V HN 0.740 nan 8.190 nan 0.000 0.479 455 G N 4.023 112.759 108.800 -0.106 0.000 2.259 455 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 455 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 455 G C 0.467 175.271 174.900 -0.160 0.000 1.001 455 G CA 0.174 45.221 45.100 -0.088 0.000 0.627 455 G HN 0.684 nan 8.290 nan 0.000 0.501 456 K N 0.995 121.222 120.400 -0.288 0.000 2.414 456 K HA 0.368 4.688 4.320 0.000 0.000 0.272 456 K C -0.124 176.223 176.600 -0.422 0.000 0.993 456 K CA 0.370 56.432 56.287 -0.375 0.000 0.964 456 K CB 0.146 32.297 32.500 -0.582 0.000 0.925 456 K HN 0.315 nan 8.250 nan 0.000 0.487 457 Q N 2.908 122.522 119.800 -0.311 0.000 2.347 457 Q HA 0.317 4.657 4.340 0.000 0.000 0.262 457 Q C -1.220 174.671 176.000 -0.182 0.000 0.980 457 Q CA -0.369 55.299 55.803 -0.224 0.000 0.867 457 Q CB 0.943 29.617 28.738 -0.106 0.000 1.242 457 Q HN 0.306 nan 8.270 nan 0.000 0.453 458 F N 0.465 120.394 119.950 -0.036 0.000 2.377 458 F HA 0.630 5.157 4.527 0.000 0.000 0.328 458 F C 0.522 176.289 175.800 -0.055 0.000 1.094 458 F CA -0.860 57.121 58.000 -0.032 0.000 1.093 458 F CB 1.739 40.715 39.000 -0.041 0.000 1.214 458 F HN 0.307 nan 8.300 nan 0.000 0.518 459 S N 0.727 116.532 115.700 0.174 0.000 2.614 459 S HA 0.808 5.279 4.470 0.000 0.000 0.275 459 S C -1.415 173.200 174.600 0.025 0.000 1.161 459 S CA -0.624 57.600 58.200 0.040 0.000 0.969 459 S CB 1.532 64.734 63.200 0.004 0.000 1.059 459 S HN 0.815 nan 8.310 nan 0.000 0.482 460 A N 3.825 126.640 122.820 -0.008 0.000 2.466 460 A HA 0.725 5.045 4.320 0.000 0.000 0.284 460 A C 0.412 177.976 177.584 -0.033 0.000 1.049 460 A CA -0.597 51.434 52.037 -0.010 0.000 0.760 460 A CB 0.447 19.450 19.000 0.005 0.000 1.274 460 A HN 0.788 nan 8.150 nan 0.000 0.412 461 N N 1.556 120.236 118.700 -0.034 0.000 3.788 461 N HA -0.277 4.463 4.740 0.000 0.000 0.214 461 N C 0.887 176.361 175.510 -0.061 0.000 0.294 461 N CA 2.506 55.531 53.050 -0.043 0.000 2.466 461 N CB -0.722 37.740 38.487 -0.042 0.000 1.407 461 N HN 0.946 nan 8.380 nan 0.000 0.362 462 D N 0.908 121.258 120.400 -0.084 0.000 2.531 462 D HA 0.065 4.705 4.640 0.000 0.000 0.263 462 D C -0.144 176.056 176.300 -0.167 0.000 1.057 462 D CA 0.416 54.353 54.000 -0.104 0.000 0.909 462 D CB 0.688 41.433 40.800 -0.092 0.000 1.236 462 D HN 0.361 nan 8.370 nan 0.000 0.494 463 K N 1.193 121.442 120.400 -0.252 0.000 2.183 463 K HA 0.385 4.705 4.320 0.000 0.000 0.274 463 K C -0.839 175.412 176.600 -0.581 0.000 1.009 463 K CA -0.642 55.361 56.287 -0.474 0.000 0.888 463 K CB 3.178 35.237 32.500 -0.734 0.000 1.078 463 K HN -0.085 nan 8.250 nan 0.000 0.459 464 V N 5.633 125.264 119.914 -0.472 0.000 2.368 464 V HA 0.213 4.333 4.120 0.000 0.000 0.266 464 V C -1.355 174.510 176.094 -0.382 0.000 1.045 464 V CA -0.341 61.766 62.300 -0.322 0.000 0.899 464 V CB -0.156 31.568 31.823 -0.165 0.000 1.006 464 V HN 0.537 nan 8.190 nan 0.000 0.470 465 Y N 4.323 124.531 120.300 -0.152 0.000 2.518 465 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 465 Y C 1.116 176.941 175.900 -0.126 0.000 0.982 465 Y CA -0.468 57.453 58.100 -0.299 0.000 1.234 465 Y CB 0.896 38.812 38.460 -0.907 0.000 1.114 465 Y HN 0.593 nan 8.280 nan 0.000 0.515 466 T N 3.434 118.090 114.554 0.171 0.000 2.780 466 T HA 0.247 4.597 4.350 0.000 0.000 0.294 466 T C 0.114 174.991 174.700 0.295 0.000 0.949 466 T CA -0.677 61.490 62.100 0.113 0.000 1.074 466 T CB 0.641 69.536 68.868 0.044 0.000 0.910 466 T HN 0.236 nan 8.240 nan 0.000 0.501 467 V N 4.339 124.318 119.914 0.107 0.000 2.409 467 V HA 0.038 4.158 4.120 0.000 0.000 0.270 467 V C 1.576 177.669 176.094 -0.002 0.000 1.019 467 V CA 0.270 62.583 62.300 0.022 0.000 1.066 467 V CB 0.061 31.704 31.823 -0.300 0.000 1.021 467 V HN 0.974 nan 8.190 nan 0.000 0.476 468 E N 4.054 124.270 120.200 0.027 0.000 2.102 468 E HA 0.037 4.387 4.350 0.000 0.000 0.190 468 E C 0.870 177.490 176.600 0.034 0.000 0.971 468 E CA 0.497 56.920 56.400 0.037 0.000 0.821 468 E CB 0.477 30.212 29.700 0.058 0.000 0.777 468 E HN 0.646 nan 8.360 nan 0.000 0.460 469 K N -0.506 119.904 120.400 0.016 0.000 2.525 469 K HA 0.557 4.877 4.320 0.000 0.000 0.254 469 K C -2.000 174.637 176.600 0.061 0.000 0.934 469 K CA -0.490 55.829 56.287 0.054 0.000 0.802 469 K CB 2.160 34.693 32.500 0.054 0.000 1.295 469 K HN 0.002 nan 8.250 nan 0.000 0.433 470 A N 4.134 127.039 122.820 0.142 0.000 2.411 470 A HA 0.505 4.825 4.320 0.000 0.000 0.285 470 A C -1.648 176.054 177.584 0.197 0.000 1.129 470 A CA -0.553 51.577 52.037 0.155 0.000 0.736 470 A CB 0.591 19.745 19.000 0.257 0.000 1.186 470 A HN 0.869 nan 8.150 nan 0.000 0.445 471 D N 1.247 121.754 120.400 0.179 0.000 2.596 471 D HA 0.202 4.842 4.640 0.000 0.000 0.262 471 D C -1.409 175.036 176.300 0.241 0.000 1.210 471 D CA -0.724 53.450 54.000 0.291 0.000 0.873 471 D CB 1.277 42.224 40.800 0.245 0.000 1.408 471 D HN 0.198 nan 8.370 nan 0.000 0.441 472 N N 0.622 119.513 118.700 0.318 0.000 2.500 472 N HA 0.186 4.927 4.740 0.000 0.000 0.236 472 N C -1.080 174.551 175.510 0.203 0.000 1.022 472 N CA -0.517 52.683 53.050 0.250 0.000 0.935 472 N CB -0.318 38.340 38.487 0.285 0.000 1.147 472 N HN 0.318 nan 8.380 nan 0.000 0.512 473 F N 3.265 123.270 119.950 0.091 0.000 2.580 473 F HA -0.073 4.454 4.527 0.000 0.000 0.398 473 F C 0.753 176.586 175.800 0.056 0.000 1.023 473 F CA 0.362 58.400 58.000 0.064 0.000 1.188 473 F CB 0.393 39.410 39.000 0.028 0.000 1.005 473 F HN 0.494 nan 8.300 nan 0.000 0.546 474 E N 5.932 125.691 120.200 -0.735 0.000 2.317 474 E HA 0.381 4.731 4.350 0.000 0.000 0.270 474 E C -2.130 174.091 176.600 -0.631 0.000 0.885 474 E CA -1.004 55.097 56.400 -0.499 0.000 0.760 474 E CB 1.946 31.498 29.700 -0.247 0.000 1.227 474 E HN 0.632 nan 8.360 nan 0.000 0.434 475 Y N 1.297 121.304 120.300 -0.488 0.000 2.446 475 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 475 Y C -1.364 174.407 175.900 -0.215 0.000 0.984 475 Y CA -0.890 57.021 58.100 -0.316 0.000 1.058 475 Y CB 1.965 40.279 38.460 -0.243 0.000 1.220 475 Y HN 0.692 nan 8.280 nan 0.000 0.455 476 H N 3.569 122.177 119.070 -0.771 0.000 2.792 476 H HA 0.181 4.737 4.556 0.000 0.000 0.298 476 H C -0.910 174.005 175.328 -0.689 0.000 1.042 476 H CA -0.868 54.880 56.048 -0.499 0.000 1.300 476 H CB 0.700 30.271 29.762 -0.319 0.000 1.431 476 H HN 0.564 nan 8.280 nan 0.000 0.496 477 D N 4.896 125.169 120.400 -0.211 0.000 2.401 477 D HA -0.010 4.630 4.640 0.000 0.000 0.254 477 D C -1.365 174.933 176.300 -0.005 0.000 1.192 477 D CA -1.354 52.666 54.000 0.034 0.000 0.885 477 D CB 1.478 42.522 40.800 0.407 0.000 1.147 477 D HN 0.334 nan 8.370 nan 0.000 0.478 478 P HA -0.089 nan 4.420 nan 0.000 0.228 478 P C 1.157 178.451 177.300 -0.010 0.000 1.151 478 P CA 0.440 63.519 63.100 -0.035 0.000 0.770 478 P CB 0.539 32.204 31.700 -0.058 0.000 0.786 479 V N 1.090 121.011 119.914 0.013 0.000 2.806 479 V HA -0.031 4.089 4.120 0.000 0.000 0.239 479 V C 2.338 178.440 176.094 0.013 0.000 1.113 479 V CA 1.710 64.016 62.300 0.009 0.000 1.137 479 V CB -0.721 31.105 31.823 0.006 0.000 0.865 479 V HN 0.187 nan 8.190 nan 0.000 0.482 480 D N 0.646 121.059 120.400 0.023 0.000 2.333 480 D HA 0.075 4.715 4.640 0.000 0.000 0.208 480 D C 1.699 178.015 176.300 0.027 0.000 0.984 480 D CA 1.280 55.290 54.000 0.018 0.000 0.873 480 D CB 0.577 41.380 40.800 0.006 0.000 0.935 480 D HN 0.551 nan 8.370 nan 0.000 0.521 481 G N 0.712 109.533 108.800 0.035 0.000 2.179 481 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 481 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 481 G C 0.412 175.337 174.900 0.042 0.000 0.977 481 G CA 0.726 45.846 45.100 0.034 0.000 0.641 481 G HN 0.855 nan 8.290 nan 0.000 0.533 482 S N -0.886 114.848 115.700 0.057 0.000 2.593 482 S HA 0.603 5.073 4.470 0.000 0.000 0.269 482 S C 0.069 174.679 174.600 0.016 0.000 1.334 482 S CA 0.123 58.357 58.200 0.057 0.000 1.015 482 S CB 2.173 65.430 63.200 0.096 0.000 0.912 482 S HN 1.132 nan 8.310 nan 0.000 0.541 483 V N 2.767 122.654 119.914 -0.046 0.000 2.305 483 V HA 0.326 4.447 4.120 0.000 0.000 0.275 483 V C -0.284 175.749 176.094 -0.102 0.000 1.020 483 V CA -0.697 61.476 62.300 -0.213 0.000 0.811 483 V CB 0.914 32.526 31.823 -0.352 0.000 1.031 483 V HN 0.944 nan 8.190 nan 0.000 0.439 484 S N 5.248 120.937 115.700 -0.019 0.000 2.411 484 S HA 0.380 4.850 4.470 0.000 0.000 0.304 484 S C 0.200 174.778 174.600 -0.037 0.000 1.098 484 S CA -0.505 57.714 58.200 0.032 0.000 1.068 484 S CB 0.307 63.575 63.200 0.114 0.000 1.032 484 S HN 0.641 nan 8.310 nan 0.000 0.511 485 K N 2.487 122.867 120.400 -0.033 0.000 2.209 485 K HA 0.267 4.587 4.320 0.000 0.000 0.238 485 K C 0.784 177.400 176.600 0.027 0.000 1.028 485 K CA -0.815 55.451 56.287 -0.035 0.000 0.935 485 K CB 0.258 32.737 32.500 -0.035 0.000 1.162 485 K HN 0.754 nan 8.250 nan 0.000 0.485 486 N N 0.966 119.694 118.700 0.047 0.000 2.693 486 N HA -0.284 4.456 4.740 0.000 0.000 0.250 486 N C 0.049 175.634 175.510 0.125 0.000 1.033 486 N CA 0.740 53.846 53.050 0.093 0.000 0.747 486 N CB -0.686 37.849 38.487 0.081 0.000 0.964 486 N HN 0.546 nan 8.380 nan 0.000 0.540 487 Q N -0.548 119.351 119.800 0.164 0.000 2.369 487 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 487 Q C 1.281 177.398 176.000 0.195 0.000 0.963 487 Q CA 1.618 57.540 55.803 0.199 0.000 0.894 487 Q CB 0.220 29.150 28.738 0.320 0.000 0.965 487 Q HN 0.758 nan 8.270 nan 0.000 0.475 488 G N -0.196 108.735 108.800 0.219 0.000 2.380 488 G HA2 0.231 4.191 3.960 0.000 0.000 0.305 488 G HA3 0.231 4.191 3.960 0.000 0.000 0.305 488 G C -1.413 173.617 174.900 0.218 0.000 1.672 488 G CA -0.976 44.246 45.100 0.203 0.000 0.904 488 G HN 0.038 nan 8.290 nan 0.000 0.686 489 L N 2.101 123.468 121.223 0.240 0.000 2.456 489 L HA 0.344 4.685 4.340 0.000 0.000 0.277 489 L C 0.765 177.775 176.870 0.232 0.000 1.124 489 L CA -0.135 54.833 54.840 0.213 0.000 0.880 489 L CB 0.377 42.539 42.059 0.172 0.000 1.192 489 L HN 0.358 nan 8.230 nan 0.000 0.463 490 R N 4.742 125.339 120.500 0.161 0.000 2.233 490 R HA 0.367 4.707 4.340 0.000 0.000 0.334 490 R C -1.063 175.275 176.300 0.064 0.000 1.037 490 R CA -0.869 55.297 56.100 0.110 0.000 0.920 490 R CB 0.792 31.158 30.300 0.110 0.000 1.137 490 R HN 0.398 nan 8.270 nan 0.000 0.492 491 L N 5.404 126.655 121.223 0.046 0.000 2.312 491 L HA 0.328 4.668 4.340 0.000 0.000 0.287 491 L C -0.116 176.496 176.870 -0.429 0.000 1.091 491 L CA 0.284 55.082 54.840 -0.071 0.000 0.846 491 L CB 0.422 42.539 42.059 0.097 0.000 1.219 491 L HN 0.451 nan 8.230 nan 0.000 0.439 492 I N 2.896 123.206 120.570 -0.433 0.000 2.412 492 I HA 0.422 4.592 4.170 0.000 0.000 0.296 492 I C -0.563 175.160 176.117 -0.657 0.000 0.987 492 I CA -0.504 60.514 61.300 -0.470 0.000 1.180 492 I CB 1.155 39.071 38.000 -0.140 0.000 1.340 492 I HN 0.198 nan 8.210 nan 0.000 0.455 493 F N 2.893 122.911 119.950 0.113 0.000 2.480 493 F HA 0.497 5.024 4.527 0.000 0.000 0.329 493 F C 1.264 177.149 175.800 0.142 0.000 1.091 493 F CA -0.803 57.283 58.000 0.143 0.000 0.972 493 F CB 1.650 40.789 39.000 0.232 0.000 1.150 493 F HN 0.541 nan 8.300 nan 0.000 0.467 494 A N 1.432 124.414 122.820 0.271 0.000 2.042 494 A HA -0.240 4.080 4.320 0.000 0.000 0.222 494 A C 2.008 179.716 177.584 0.205 0.000 1.167 494 A CA 2.132 54.278 52.037 0.182 0.000 0.649 494 A CB -0.897 18.185 19.000 0.136 0.000 0.809 494 A HN 0.856 nan 8.150 nan 0.000 0.457 495 D N -1.967 118.600 120.400 0.278 0.000 2.264 495 D HA 0.104 4.744 4.640 0.000 0.000 0.208 495 D C 1.264 177.792 176.300 0.380 0.000 0.966 495 D CA 1.512 55.684 54.000 0.286 0.000 0.864 495 D CB -0.420 40.554 40.800 0.290 0.000 0.933 495 D HN 0.910 nan 8.370 nan 0.000 0.499 496 G N -0.448 108.562 108.800 0.350 0.000 2.227 496 G HA2 -0.180 3.780 3.960 0.000 0.000 0.168 496 G HA3 -0.180 3.780 3.960 0.000 0.000 0.168 496 G C 0.139 175.230 174.900 0.318 0.000 1.006 496 G CA 0.153 45.415 45.100 0.270 0.000 0.684 496 G HN 0.454 nan 8.290 nan 0.000 0.489 497 S N -0.023 115.932 115.700 0.425 0.000 2.632 497 S HA 0.803 5.273 4.470 0.000 0.000 0.271 497 S C 0.255 175.032 174.600 0.295 0.000 1.260 497 S CA -0.046 58.381 58.200 0.379 0.000 1.010 497 S CB 1.325 64.724 63.200 0.332 0.000 0.965 497 S HN 0.711 nan 8.310 nan 0.000 0.534 498 R N 2.184 122.798 120.500 0.190 0.000 2.663 498 R HA 0.547 4.888 4.340 0.000 0.000 0.267 498 R C -2.009 174.327 176.300 0.061 0.000 1.038 498 R CA -0.534 55.601 56.100 0.058 0.000 0.886 498 R CB 0.866 31.175 30.300 0.014 0.000 1.249 498 R HN 0.632 nan 8.270 nan 0.000 0.463 499 I N 4.044 124.625 120.570 0.018 0.000 2.509 499 I HA 0.418 4.588 4.170 0.000 0.000 0.293 499 I C -0.866 175.219 176.117 -0.054 0.000 1.020 499 I CA -1.075 60.209 61.300 -0.028 0.000 1.088 499 I CB 2.127 40.132 38.000 0.009 0.000 1.267 499 I HN 0.448 nan 8.210 nan 0.000 0.430 500 I N 5.596 126.102 120.570 -0.108 0.000 2.465 500 I HA 0.396 4.566 4.170 0.000 0.000 0.291 500 I C -0.973 175.106 176.117 -0.064 0.000 1.014 500 I CA -0.159 61.140 61.300 -0.001 0.000 1.093 500 I CB 1.430 39.454 38.000 0.039 0.000 1.267 500 I HN 0.219 nan 8.210 nan 0.000 0.431 501 F N 4.702 124.765 119.950 0.188 0.000 2.427 501 F HA 0.579 5.106 4.527 0.000 0.000 0.348 501 F C 0.426 176.349 175.800 0.204 0.000 1.125 501 F CA -0.552 57.556 58.000 0.179 0.000 0.989 501 F CB 1.501 40.557 39.000 0.094 0.000 1.165 501 F HN 0.301 nan 8.300 nan 0.000 0.442 502 R N 4.077 124.831 120.500 0.423 0.000 2.363 502 R HA 0.387 4.727 4.340 0.000 0.000 0.297 502 R C -1.181 175.269 176.300 0.250 0.000 1.208 502 R CA -0.874 55.430 56.100 0.340 0.000 1.121 502 R CB 0.538 31.105 30.300 0.446 0.000 1.124 502 R HN 0.616 nan 8.270 nan 0.000 0.561 503 L N 4.077 125.422 121.223 0.204 0.000 2.451 503 L HA 0.175 4.515 4.340 0.000 0.000 0.272 503 L C -0.650 176.295 176.870 0.124 0.000 1.258 503 L CA 0.371 55.301 54.840 0.150 0.000 1.132 503 L CB 0.281 42.406 42.059 0.109 0.000 1.361 503 L HN 0.429 nan 8.230 nan 0.000 0.438 504 S N 2.668 118.443 115.700 0.125 0.000 2.411 504 S HA 0.767 5.237 4.470 0.000 0.000 0.304 504 S C 0.472 175.124 174.600 0.088 0.000 1.098 504 S CA -0.344 57.920 58.200 0.107 0.000 1.068 504 S CB 0.708 63.977 63.200 0.116 0.000 1.032 504 S HN 0.730 nan 8.310 nan 0.000 0.511 505 G N 1.468 110.313 108.800 0.075 0.000 3.013 505 G HA2 0.846 4.806 3.960 0.000 0.000 0.278 505 G HA3 0.846 4.806 3.960 0.000 0.000 0.278 505 G C -0.721 174.211 174.900 0.054 0.000 1.353 505 G CA -0.816 44.322 45.100 0.062 0.000 1.043 505 G HN 0.814 nan 8.290 nan 0.000 0.523 506 T N -3.717 110.864 114.554 0.046 0.000 2.923 506 T HA 0.535 4.885 4.350 0.000 0.000 0.311 506 T C 0.341 175.061 174.700 0.034 0.000 1.183 506 T CA 0.034 62.158 62.100 0.040 0.000 1.020 506 T CB 1.695 70.585 68.868 0.037 0.000 1.165 506 T HN 1.156 nan 8.240 nan 0.000 0.482 507 G N 0.812 109.631 108.800 0.032 0.000 3.455 507 G HA2 0.464 4.424 3.960 0.000 0.000 0.250 507 G HA3 0.464 4.424 3.960 0.000 0.000 0.250 507 G C 0.260 175.175 174.900 0.025 0.000 1.071 507 G CA -0.134 44.983 45.100 0.029 0.000 1.812 507 G HN 0.747 nan 8.290 nan 0.000 0.643 508 S N -0.329 115.386 115.700 0.024 0.000 4.948 508 S HA 0.333 4.803 4.470 0.000 0.000 0.154 508 S C 2.068 176.680 174.600 0.019 0.000 1.026 508 S CA 0.537 58.750 58.200 0.020 0.000 1.308 508 S CB -0.211 63.001 63.200 0.020 0.000 1.915 508 S HN 0.433 nan 8.310 nan 0.000 0.680 509 A N 1.057 123.890 122.820 0.022 0.000 1.942 509 A HA 0.728 5.048 4.320 0.000 0.000 0.209 509 A C 1.041 178.639 177.584 0.023 0.000 1.214 509 A CA 1.196 53.246 52.037 0.021 0.000 0.686 509 A CB -0.284 18.730 19.000 0.023 0.000 0.871 509 A HN 0.955 nan 8.150 nan 0.000 0.460 510 G N -2.481 106.337 108.800 0.029 0.000 2.325 510 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 510 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 510 G C -1.433 173.490 174.900 0.038 0.000 1.274 510 G CA 0.027 45.145 45.100 0.031 0.000 0.857 510 G HN 1.162 nan 8.290 nan 0.000 0.499 511 A N -0.402 122.443 122.820 0.042 0.000 2.330 511 A HA 0.818 5.138 4.320 0.000 0.000 0.313 511 A C -0.212 177.413 177.584 0.068 0.000 1.124 511 A CA -0.318 51.750 52.037 0.052 0.000 0.774 511 A CB 1.561 20.588 19.000 0.045 0.000 1.198 511 A HN 0.909 nan 8.150 nan 0.000 0.465 512 T N 2.941 117.543 114.554 0.080 0.000 2.767 512 T HA 0.466 4.816 4.350 0.000 0.000 0.288 512 T C -0.048 174.728 174.700 0.127 0.000 0.963 512 T CA 0.166 62.326 62.100 0.100 0.000 1.019 512 T CB 0.147 69.064 68.868 0.083 0.000 0.923 512 T HN 0.426 nan 8.240 nan 0.000 0.468 513 I N 4.007 124.685 120.570 0.181 0.000 2.287 513 I HA 0.317 4.487 4.170 0.000 0.000 0.290 513 I C 0.783 177.049 176.117 0.249 0.000 1.069 513 I CA -0.429 61.010 61.300 0.232 0.000 1.237 513 I CB 0.417 38.556 38.000 0.233 0.000 1.418 513 I HN 0.280 nan 8.210 nan 0.000 0.481 514 R N 5.047 125.617 120.500 0.116 0.000 2.220 514 R HA 0.329 4.670 4.340 0.000 0.000 0.340 514 R C -0.798 175.322 176.300 -0.300 0.000 1.076 514 R CA -0.789 55.225 56.100 -0.144 0.000 0.920 514 R CB 0.795 30.976 30.300 -0.198 0.000 1.062 514 R HN 0.401 nan 8.270 nan 0.000 0.469 515 L N 5.344 126.382 121.223 -0.309 0.000 2.257 515 L HA 0.285 4.625 4.340 0.000 0.000 0.290 515 L C -1.357 175.140 176.870 -0.621 0.000 1.044 515 L CA -0.391 54.226 54.840 -0.372 0.000 0.810 515 L CB 0.452 42.472 42.059 -0.064 0.000 1.193 515 L HN 0.417 nan 8.230 nan 0.000 0.425 516 Y N 6.014 126.123 120.300 -0.319 0.000 2.328 516 Y HA 0.543 5.093 4.550 0.000 0.000 0.337 516 Y C -0.064 175.612 175.900 -0.372 0.000 0.966 516 Y CA -1.109 56.780 58.100 -0.353 0.000 1.136 516 Y CB 1.098 39.509 38.460 -0.081 0.000 1.170 516 Y HN 0.286 nan 8.280 nan 0.000 0.470 517 I N 3.364 123.703 120.570 -0.384 0.000 2.336 517 I HA 0.164 4.335 4.170 0.000 0.000 0.292 517 I C -0.390 175.720 176.117 -0.010 0.000 0.991 517 I CA -0.653 60.504 61.300 -0.239 0.000 1.227 517 I CB 1.487 39.272 38.000 -0.360 0.000 1.366 517 I HN 0.645 nan 8.210 nan 0.000 0.466 518 D N 4.711 125.190 120.400 0.132 0.000 2.483 518 D HA 0.197 4.837 4.640 0.000 0.000 0.281 518 D C -0.630 175.800 176.300 0.216 0.000 1.174 518 D CA -0.191 53.969 54.000 0.268 0.000 0.938 518 D CB 0.677 41.617 40.800 0.233 0.000 1.002 518 D HN 0.272 nan 8.370 nan 0.000 0.501 519 S N 2.897 118.738 115.700 0.236 0.000 2.411 519 S HA 0.085 4.556 4.470 0.000 0.000 0.304 519 S C -0.261 174.594 174.600 0.424 0.000 1.098 519 S CA -0.566 57.786 58.200 0.254 0.000 1.068 519 S CB -0.090 63.190 63.200 0.132 0.000 1.032 519 S HN 0.378 nan 8.310 nan 0.000 0.511 520 Y N 3.151 123.597 120.300 0.243 0.000 2.335 520 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 520 Y C 0.100 176.153 175.900 0.256 0.000 1.094 520 Y CA -0.733 57.499 58.100 0.220 0.000 1.253 520 Y CB 0.536 39.095 38.460 0.166 0.000 1.203 520 Y HN 0.499 nan 8.280 nan 0.000 0.508 521 E N 4.129 124.111 120.200 -0.362 0.000 2.256 521 E HA 0.308 4.658 4.350 0.000 0.000 0.268 521 E C -0.657 175.615 176.600 -0.546 0.000 0.877 521 E CA -0.555 55.661 56.400 -0.305 0.000 0.757 521 E CB 1.636 31.447 29.700 0.184 0.000 1.183 521 E HN 0.461 nan 8.360 nan 0.000 0.418 522 K N 2.358 122.492 120.400 -0.442 0.000 2.374 522 K HA 0.200 4.520 4.320 0.000 0.000 0.202 522 K C -0.667 175.853 176.600 -0.133 0.000 1.040 522 K CA -0.091 56.031 56.287 -0.276 0.000 1.085 522 K CB 0.307 32.686 32.500 -0.202 0.000 0.873 522 K HN 0.525 nan 8.250 nan 0.000 0.539 523 D N 0.446 120.785 120.400 -0.101 0.000 2.371 523 D HA -0.018 4.622 4.640 0.000 0.000 0.256 523 D C 1.119 177.381 176.300 -0.063 0.000 1.193 523 D CA 0.128 54.086 54.000 -0.070 0.000 0.881 523 D CB 0.637 41.410 40.800 -0.045 0.000 1.143 523 D HN 0.035 nan 8.370 nan 0.000 0.473 524 N N 3.883 122.503 118.700 -0.132 0.000 2.096 524 N HA -0.303 4.437 4.740 0.000 0.000 0.195 524 N C 1.265 176.805 175.510 0.050 0.000 1.017 524 N CA 2.103 55.020 53.050 -0.223 0.000 0.870 524 N CB -0.138 38.225 38.487 -0.207 0.000 1.024 524 N HN 0.515 nan 8.380 nan 0.000 0.434 525 A N 0.442 123.291 122.820 0.048 0.000 1.862 525 A HA 0.048 4.368 4.320 0.000 0.000 0.211 525 A C 2.124 179.769 177.584 0.102 0.000 1.220 525 A CA 0.933 53.023 52.037 0.088 0.000 0.616 525 A CB -0.306 18.722 19.000 0.048 0.000 0.878 525 A HN 0.294 nan 8.150 nan 0.000 0.453 526 K N -0.138 120.304 120.400 0.070 0.000 2.160 526 K HA -0.118 4.202 4.320 0.000 0.000 0.206 526 K C 1.701 178.402 176.600 0.168 0.000 1.047 526 K CA 1.426 57.761 56.287 0.080 0.000 0.930 526 K CB -0.471 32.051 32.500 0.038 0.000 0.720 526 K HN 0.532 nan 8.250 nan 0.000 0.450 527 I N 1.715 122.393 120.570 0.179 0.000 2.315 527 I HA -0.286 3.884 4.170 0.000 0.000 0.251 527 I C 1.567 177.765 176.117 0.135 0.000 1.125 527 I CA 1.060 62.457 61.300 0.161 0.000 1.392 527 I CB -0.240 37.834 38.000 0.124 0.000 1.065 527 I HN 0.209 nan 8.210 nan 0.000 0.424 528 N N 0.627 119.439 118.700 0.186 0.000 2.383 528 N HA 0.004 4.744 4.740 0.000 0.000 0.192 528 N C 0.259 175.872 175.510 0.171 0.000 1.141 528 N CA 0.253 53.417 53.050 0.190 0.000 0.851 528 N CB 0.241 38.837 38.487 0.181 0.000 0.976 528 N HN 0.367 nan 8.380 nan 0.000 0.465 529 Q N 0.687 120.588 119.800 0.169 0.000 2.227 529 Q HA 0.124 4.464 4.340 0.000 0.000 0.245 529 Q C -0.540 175.551 176.000 0.152 0.000 0.926 529 Q CA -0.514 55.366 55.803 0.128 0.000 0.895 529 Q CB 0.884 29.664 28.738 0.071 0.000 1.230 529 Q HN 0.108 nan 8.270 nan 0.000 0.450 530 D N 2.096 122.558 120.400 0.104 0.000 2.586 530 D HA -0.078 4.562 4.640 0.000 0.000 0.234 530 D C -1.647 174.695 176.300 0.071 0.000 1.132 530 D CA -0.704 53.358 54.000 0.103 0.000 0.860 530 D CB 0.801 41.638 40.800 0.062 0.000 1.159 530 D HN 0.225 nan 8.370 nan 0.000 0.490 531 P HA -0.223 nan 4.420 nan 0.000 0.215 531 P C 1.250 178.533 177.300 -0.028 0.000 1.157 531 P CA 1.313 64.497 63.100 0.140 0.000 0.874 531 P CB 0.056 31.896 31.700 0.234 0.000 0.790 532 Q N -0.596 119.211 119.800 0.012 0.000 2.112 532 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 532 Q C 2.215 178.184 176.000 -0.052 0.000 0.987 532 Q CA 1.325 57.126 55.803 -0.004 0.000 0.858 532 Q CB -1.423 27.328 28.738 0.022 0.000 0.905 532 Q HN 0.203 nan 8.270 nan 0.000 0.420 533 V N 0.715 120.588 119.914 -0.068 0.000 2.346 533 V HA -0.198 3.922 4.120 0.000 0.000 0.244 533 V C 2.306 178.296 176.094 -0.172 0.000 1.037 533 V CA 1.273 63.519 62.300 -0.089 0.000 1.029 533 V CB -0.450 31.335 31.823 -0.063 0.000 0.663 533 V HN 0.282 nan 8.190 nan 0.000 0.454 534 M N -0.513 118.908 119.600 -0.298 0.000 2.213 534 M HA -0.104 4.376 4.480 0.000 0.000 0.263 534 M C 2.086 178.080 176.300 -0.510 0.000 1.062 534 M CA 1.732 56.705 55.300 -0.545 0.000 1.105 534 M CB -1.168 30.738 32.600 -1.157 0.000 1.385 534 M HN 0.277 nan 8.290 nan 0.000 0.417 535 L N -0.711 120.275 121.223 -0.395 0.000 2.270 535 L HA -0.010 4.330 4.340 0.000 0.000 0.210 535 L C 2.637 179.414 176.870 -0.154 0.000 1.104 535 L CA 0.534 55.224 54.840 -0.248 0.000 0.804 535 L CB -0.839 41.107 42.059 -0.188 0.000 0.937 535 L HN 0.241 nan 8.230 nan 0.000 0.450 536 A N 1.110 123.859 122.820 -0.119 0.000 1.916 536 A HA -0.275 4.045 4.320 0.000 0.000 0.224 536 A C -0.067 177.487 177.584 -0.049 0.000 1.366 536 A CA 2.714 54.714 52.037 -0.061 0.000 0.692 536 A CB -2.208 16.761 19.000 -0.051 0.000 0.841 536 A HN 0.285 nan 8.150 nan 0.000 0.480 537 P HA -0.162 nan 4.420 nan 0.000 0.213 537 P C 1.626 178.902 177.300 -0.041 0.000 1.170 537 P CA 1.152 64.255 63.100 0.005 0.000 0.902 537 P CB -0.262 31.498 31.700 0.099 0.000 0.789 538 L N -1.502 119.662 121.223 -0.098 0.000 2.191 538 L HA -0.162 4.178 4.340 0.000 0.000 0.212 538 L C 2.440 179.228 176.870 -0.137 0.000 1.103 538 L CA 1.298 56.017 54.840 -0.203 0.000 0.769 538 L CB -0.685 41.219 42.059 -0.259 0.000 0.908 538 L HN -0.035 nan 8.230 nan 0.000 0.438 539 I N -0.613 119.889 120.570 -0.115 0.000 2.202 539 I HA -0.273 3.897 4.170 0.000 0.000 0.242 539 I C 2.816 178.925 176.117 -0.014 0.000 1.091 539 I CA 1.484 62.738 61.300 -0.077 0.000 1.368 539 I CB -0.357 37.620 38.000 -0.039 0.000 1.058 539 I HN 0.308 nan 8.210 nan 0.000 0.410 540 S N 1.451 117.138 115.700 -0.021 0.000 2.368 540 S HA -0.152 4.318 4.470 0.000 0.000 0.225 540 S C 2.059 176.628 174.600 -0.053 0.000 1.030 540 S CA 1.031 59.221 58.200 -0.016 0.000 0.999 540 S CB -0.889 62.298 63.200 -0.020 0.000 0.844 540 S HN 0.401 nan 8.310 nan 0.000 0.459 541 I N 2.343 122.846 120.570 -0.111 0.000 2.286 541 I HA -0.163 4.008 4.170 0.000 0.000 0.248 541 I C 3.092 179.124 176.117 -0.141 0.000 1.115 541 I CA 1.164 62.327 61.300 -0.227 0.000 1.392 541 I CB -0.690 37.089 38.000 -0.367 0.000 1.065 541 I HN 0.462 nan 8.210 nan 0.000 0.418 542 A N 0.653 123.458 122.820 -0.025 0.000 1.902 542 A HA -0.165 4.155 4.320 0.000 0.000 0.217 542 A C 2.118 179.809 177.584 0.180 0.000 1.181 542 A CA 1.439 53.566 52.037 0.150 0.000 0.623 542 A CB -0.575 18.480 19.000 0.092 0.000 0.818 542 A HN 0.274 nan 8.150 nan 0.000 0.443 543 L N -0.181 121.099 121.223 0.094 0.000 2.027 543 L HA -0.088 4.252 4.340 0.000 0.000 0.206 543 L C 2.405 179.282 176.870 0.012 0.000 1.074 543 L CA 2.387 57.266 54.840 0.065 0.000 0.745 543 L CB -0.875 41.217 42.059 0.054 0.000 0.898 543 L HN 0.512 nan 8.230 nan 0.000 0.433 544 K N -0.610 119.782 120.400 -0.014 0.000 2.057 544 K HA -0.101 4.220 4.320 0.000 0.000 0.206 544 K C 2.061 178.646 176.600 -0.024 0.000 1.050 544 K CA 1.460 57.731 56.287 -0.027 0.000 0.935 544 K CB -0.671 31.801 32.500 -0.047 0.000 0.715 544 K HN 0.058 nan 8.250 nan 0.000 0.439 545 V N 0.784 120.672 119.914 -0.043 0.000 2.453 545 V HA -0.139 3.981 4.120 0.000 0.000 0.247 545 V C 1.937 178.024 176.094 -0.011 0.000 1.048 545 V CA 2.212 64.517 62.300 0.007 0.000 1.049 545 V CB -0.279 31.557 31.823 0.021 0.000 0.672 545 V HN 0.694 nan 8.190 nan 0.000 0.457 546 S N -1.462 114.213 115.700 -0.042 0.000 2.528 546 S HA -0.010 4.460 4.470 0.000 0.000 0.219 546 S C 0.868 175.396 174.600 -0.119 0.000 0.985 546 S CA 0.217 58.321 58.200 -0.159 0.000 0.914 546 S CB 0.051 63.076 63.200 -0.291 0.000 0.776 546 S HN 0.666 nan 8.310 nan 0.000 0.526 547 Q N 0.070 119.833 119.800 -0.062 0.000 2.463 547 Q HA -0.168 4.172 4.340 0.000 0.000 0.299 547 Q C 0.496 176.450 176.000 -0.077 0.000 1.353 547 Q CA 0.688 56.458 55.803 -0.056 0.000 0.828 547 Q CB -2.494 26.214 28.738 -0.050 0.000 1.157 547 Q HN 0.633 nan 8.270 nan 0.000 0.436 548 L N 0.426 121.601 121.223 -0.080 0.000 1.932 548 L HA -0.241 4.099 4.340 0.000 0.000 0.217 548 L C 2.453 179.244 176.870 -0.131 0.000 1.077 548 L CA 2.311 57.073 54.840 -0.129 0.000 0.765 548 L CB -0.281 41.693 42.059 -0.141 0.000 0.888 548 L HN 0.413 nan 8.230 nan 0.000 0.433 549 Q N -0.269 119.472 119.800 -0.099 0.000 2.248 549 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 549 Q C 1.909 177.876 176.000 -0.056 0.000 0.984 549 Q CA 1.915 57.675 55.803 -0.072 0.000 0.875 549 Q CB 0.010 28.726 28.738 -0.036 0.000 0.910 549 Q HN 0.552 nan 8.270 nan 0.000 0.433 550 E N -0.289 119.879 120.200 -0.053 0.000 2.047 550 E HA -0.096 4.254 4.350 0.000 0.000 0.191 550 E C 1.834 178.404 176.600 -0.049 0.000 0.987 550 E CA 1.138 57.513 56.400 -0.043 0.000 0.799 550 E CB -0.098 29.579 29.700 -0.038 0.000 0.752 550 E HN 0.196 nan 8.360 nan 0.000 0.449 551 R N -0.437 120.024 120.500 -0.065 0.000 2.312 551 R HA 0.100 4.441 4.340 0.000 0.000 0.205 551 R C 1.284 177.545 176.300 -0.066 0.000 0.904 551 R CA 1.221 57.283 56.100 -0.063 0.000 1.052 551 R CB 0.413 30.669 30.300 -0.072 0.000 1.014 551 R HN 0.312 nan 8.270 nan 0.000 0.503 552 T N -5.517 108.988 114.554 -0.082 0.000 2.958 552 T HA 0.182 4.533 4.350 0.000 0.000 0.256 552 T C 1.383 176.049 174.700 -0.057 0.000 0.983 552 T CA 0.604 62.655 62.100 -0.081 0.000 0.924 552 T CB 1.056 69.838 68.868 -0.143 0.000 1.136 552 T HN 0.205 nan 8.240 nan 0.000 0.506 553 G N 2.403 111.171 108.800 -0.053 0.000 2.184 553 G HA2 -0.246 3.715 3.960 0.000 0.000 0.264 553 G HA3 -0.246 3.715 3.960 0.000 0.000 0.264 553 G C 0.161 175.047 174.900 -0.024 0.000 0.975 553 G CA -0.103 44.977 45.100 -0.032 0.000 0.642 553 G HN 0.606 nan 8.290 nan 0.000 0.536 554 R N 1.346 121.823 120.500 -0.039 0.000 2.272 554 R HA 0.367 4.707 4.340 0.000 0.000 0.334 554 R C 1.699 178.012 176.300 0.022 0.000 1.117 554 R CA 0.591 56.696 56.100 0.007 0.000 0.966 554 R CB 0.169 30.485 30.300 0.026 0.000 1.049 554 R HN 0.544 nan 8.270 nan 0.000 0.477 555 T N -1.330 113.239 114.554 0.025 0.000 3.043 555 T HA 0.233 4.583 4.350 0.000 0.000 0.263 555 T C 0.792 175.509 174.700 0.027 0.000 1.094 555 T CA 0.358 62.469 62.100 0.019 0.000 1.127 555 T CB 0.402 69.270 68.868 0.001 0.000 0.905 555 T HN 0.447 nan 8.240 nan 0.000 0.490 556 A N 2.125 124.964 122.820 0.032 0.000 2.449 556 A HA 0.712 5.032 4.320 0.000 0.000 0.302 556 A C -2.953 174.598 177.584 -0.054 0.000 1.048 556 A CA -1.994 50.023 52.037 -0.032 0.000 0.708 556 A CB 1.120 20.077 19.000 -0.072 0.000 1.274 556 A HN 0.164 nan 8.150 nan 0.000 0.410 557 P HA 0.165 nan 4.420 nan 0.000 0.271 557 P C 0.760 177.811 177.300 -0.415 0.000 1.226 557 P CA 0.224 62.954 63.100 -0.616 0.000 0.765 557 P CB 0.713 31.740 31.700 -1.122 0.000 0.835 558 T N 1.235 115.598 114.554 -0.319 0.000 2.708 558 T HA -0.020 4.331 4.350 0.000 0.000 0.266 558 T C 1.004 175.569 174.700 -0.224 0.000 1.037 558 T CA 0.990 62.973 62.100 -0.195 0.000 1.146 558 T CB -0.083 68.720 68.868 -0.110 0.000 0.865 558 T HN 0.242 nan 8.240 nan 0.000 0.435 559 V N 1.168 120.919 119.914 -0.272 0.000 2.628 559 V HA 0.542 4.663 4.120 0.000 0.000 0.306 559 V C -0.517 175.434 176.094 -0.239 0.000 1.045 559 V CA -0.952 61.217 62.300 -0.219 0.000 0.905 559 V CB 2.157 33.890 31.823 -0.149 0.000 0.997 559 V HN 0.288 nan 8.190 nan 0.000 0.436 560 I N 3.194 123.657 120.570 -0.178 0.000 2.499 560 I HA 0.534 4.705 4.170 0.000 0.000 0.288 560 I C -0.098 175.982 176.117 -0.061 0.000 1.048 560 I CA 0.023 61.255 61.300 -0.114 0.000 1.062 560 I CB 2.472 40.388 38.000 -0.141 0.000 1.238 560 I HN 0.696 nan 8.210 nan 0.000 0.426 561 T N 0.000 114.553 114.554 -0.002 0.000 3.816 561 T HA 0.000 4.350 4.350 0.000 0.000 0.228 561 T CA 0.000 62.141 62.100 0.068 0.000 1.349 561 T CB 0.000 68.964 68.868 0.159 0.000 0.612 561 T HN 0.000 nan 8.240 nan 0.000 0.658