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 2zcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IDVYGDIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 T N 1.280 115.867 114.554 0.055 0.000 2.766 2 T HA 0.331 4.680 4.350 -0.002 0.000 0.295 2 T C 1.147 175.888 174.700 0.069 0.000 1.024 2 T CA -0.603 61.530 62.100 0.056 0.000 1.018 2 T CB 0.839 69.739 68.868 0.053 0.000 1.002 2 T HN 0.839 nan 8.240 nan 0.000 0.532 3 M N 0.192 119.831 119.600 0.066 0.000 2.086 3 M HA -0.057 4.422 4.480 -0.002 0.000 0.261 3 M C 2.408 178.763 176.300 0.091 0.000 1.067 3 M CA 1.710 57.052 55.300 0.070 0.000 1.116 3 M CB -0.554 32.085 32.600 0.065 0.000 1.348 3 M HN 0.686 nan 8.290 nan 0.000 0.407 4 M N 1.158 120.816 119.600 0.096 0.000 2.106 4 M HA -0.227 4.252 4.480 -0.002 0.000 0.259 4 M C 1.342 177.793 176.300 0.251 0.000 1.068 4 M CA 1.950 57.328 55.300 0.130 0.000 1.100 4 M CB -0.684 31.950 32.600 0.057 0.000 1.351 4 M HN 0.131 nan 8.290 nan 0.000 0.404 5 D N -0.419 120.096 120.400 0.191 0.000 2.133 5 D HA -0.224 4.415 4.640 -0.002 0.000 0.195 5 D C 2.029 178.486 176.300 0.262 0.000 0.997 5 D CA 1.773 55.909 54.000 0.226 0.000 0.840 5 D CB -0.349 40.531 40.800 0.133 0.000 0.947 5 D HN 0.466 nan 8.370 nan 0.000 0.452 6 M N 0.324 120.031 119.600 0.179 0.000 2.159 6 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 6 M C 1.703 178.103 176.300 0.168 0.000 1.063 6 M CA 0.929 56.318 55.300 0.149 0.000 1.110 6 M CB -0.201 32.453 32.600 0.090 0.000 1.374 6 M HN -0.036 nan 8.290 nan 0.000 0.411 7 N N 0.297 119.081 118.700 0.140 0.000 2.142 7 N HA -0.095 4.644 4.740 -0.002 0.000 0.186 7 N C 1.500 177.066 175.510 0.094 0.000 1.023 7 N CA 1.429 54.519 53.050 0.066 0.000 0.852 7 N CB -0.472 37.976 38.487 -0.066 0.000 0.998 7 N HN 0.264 nan 8.380 nan 0.000 0.424 8 F N 1.494 121.572 119.950 0.214 0.000 2.186 8 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 8 F C 2.345 178.370 175.800 0.375 0.000 1.090 8 F CA 0.869 59.062 58.000 0.321 0.000 1.307 8 F CB -0.125 39.055 39.000 0.299 0.000 1.019 8 F HN 0.006 nan 8.300 nan 0.000 0.489 9 K N -0.602 120.060 120.400 0.435 0.000 2.148 9 K HA -0.251 4.068 4.320 -0.002 0.000 0.204 9 K C 2.172 178.867 176.600 0.158 0.000 1.050 9 K CA 1.301 57.739 56.287 0.253 0.000 0.942 9 K CB -0.466 32.153 32.500 0.198 0.000 0.724 9 K HN 0.331 nan 8.250 nan 0.000 0.446 10 Y N 0.809 121.150 120.300 0.068 0.000 2.242 10 Y HA -0.219 4.330 4.550 -0.001 0.000 0.291 10 Y C 2.010 177.932 175.900 0.037 0.000 1.137 10 Y CA 1.328 59.443 58.100 0.024 0.000 1.181 10 Y CB -0.503 37.970 38.460 0.022 0.000 0.989 10 Y HN 0.140 nan 8.280 nan 0.000 0.527 11 C N -0.173 119.155 119.300 0.045 0.000 2.429 11 C HA -0.201 4.258 4.460 -0.002 0.000 0.277 11 C C 2.681 177.652 174.990 -0.032 0.000 1.262 11 C CA 1.645 60.667 59.018 0.008 0.000 1.733 11 C CB -1.674 26.192 27.740 0.209 0.000 2.010 11 C HN 0.717 nan 8.230 nan 0.000 0.483 12 H N 0.968 119.847 119.070 -0.318 0.000 2.319 12 H HA -0.201 4.353 4.556 -0.002 0.000 0.299 12 H C 2.454 177.436 175.328 -0.575 0.000 1.092 12 H CA 1.773 57.237 56.048 -0.973 0.000 1.302 12 H CB -0.117 28.664 29.762 -1.634 0.000 1.373 12 H HN 0.447 nan 8.280 nan 0.000 0.497 13 K N 0.673 120.844 120.400 -0.381 0.000 2.032 13 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 13 K C 2.232 178.686 176.600 -0.243 0.000 1.048 13 K CA 1.791 57.875 56.287 -0.338 0.000 0.927 13 K CB -0.115 32.257 32.500 -0.213 0.000 0.712 13 K HN 0.327 nan 8.250 nan 0.000 0.441 14 I N 0.923 121.362 120.570 -0.219 0.000 2.208 14 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 14 I C 2.705 178.902 176.117 0.133 0.000 1.097 14 I CA 1.352 62.639 61.300 -0.021 0.000 1.363 14 I CB -0.129 37.847 38.000 -0.041 0.000 1.051 14 I HN 0.356 nan 8.210 nan 0.000 0.413 15 M N 0.515 120.102 119.600 -0.021 0.000 2.132 15 M HA -0.211 4.268 4.480 -0.002 0.000 0.263 15 M C 2.252 178.419 176.300 -0.220 0.000 1.065 15 M CA 1.780 56.906 55.300 -0.290 0.000 1.122 15 M CB -0.064 32.296 32.600 -0.400 0.000 1.365 15 M HN 0.014 nan 8.290 nan 0.000 0.411 16 K N 0.078 120.354 120.400 -0.207 0.000 2.103 16 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 16 K C 2.016 178.516 176.600 -0.167 0.000 1.048 16 K CA 1.677 57.848 56.287 -0.194 0.000 0.930 16 K CB -0.223 32.096 32.500 -0.301 0.000 0.716 16 K HN 0.234 nan 8.250 nan 0.000 0.444 17 K N 0.508 120.791 120.400 -0.194 0.000 2.057 17 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 17 K C 1.682 178.087 176.600 -0.325 0.000 1.050 17 K CA 1.409 57.520 56.287 -0.293 0.000 0.935 17 K CB 0.071 32.326 32.500 -0.408 0.000 0.715 17 K HN 0.277 nan 8.250 nan 0.000 0.439 18 H N -1.573 117.516 119.070 0.032 0.000 2.648 18 H HA 0.181 4.736 4.556 -0.002 0.000 0.265 18 H C 0.128 175.532 175.328 0.126 0.000 0.961 18 H CA 0.292 56.408 56.048 0.112 0.000 1.185 18 H CB 0.779 30.684 29.762 0.239 0.000 1.449 18 H HN 0.045 nan 8.280 nan 0.000 0.523 19 S N 1.308 117.078 115.700 0.117 0.000 2.457 19 S HA 0.200 4.669 4.470 -0.002 0.000 0.216 19 S C 0.761 175.372 174.600 0.019 0.000 1.392 19 S CA -0.614 57.642 58.200 0.094 0.000 1.102 19 S CB 0.223 63.398 63.200 -0.042 0.000 1.114 19 S HN 0.055 nan 8.310 nan 0.000 0.484 20 K N 1.197 121.603 120.400 0.010 0.000 2.147 20 K HA 0.031 4.350 4.320 -0.002 0.000 0.205 20 K C 1.992 178.556 176.600 -0.062 0.000 1.049 20 K CA 1.432 57.701 56.287 -0.031 0.000 0.936 20 K CB -0.154 32.318 32.500 -0.047 0.000 0.722 20 K HN 0.433 nan 8.250 nan 0.000 0.446 21 S N -0.231 115.377 115.700 -0.153 0.000 2.377 21 S HA 0.049 4.518 4.470 -0.002 0.000 0.223 21 S C 1.201 175.513 174.600 -0.480 0.000 1.030 21 S CA 0.830 58.788 58.200 -0.403 0.000 0.970 21 S CB -0.121 62.644 63.200 -0.725 0.000 0.830 21 S HN 0.194 nan 8.310 nan 0.000 0.473 22 F N 0.660 120.666 119.950 0.094 0.000 2.720 22 F HA 0.377 4.903 4.527 -0.002 0.000 0.301 22 F C 2.353 178.250 175.800 0.162 0.000 1.103 22 F CA -0.342 57.727 58.000 0.116 0.000 1.291 22 F CB -0.708 38.434 39.000 0.237 0.000 1.086 22 F HN 0.099 nan 8.300 nan 0.000 0.592 23 S N 0.187 116.019 115.700 0.220 0.000 2.359 23 S HA -0.321 4.148 4.470 -0.002 0.000 0.223 23 S C 2.173 176.882 174.600 0.182 0.000 1.039 23 S CA 1.806 60.107 58.200 0.168 0.000 1.042 23 S CB -0.658 62.578 63.200 0.059 0.000 0.915 23 S HN 0.476 nan 8.310 nan 0.000 0.439 24 Y N 1.986 122.309 120.300 0.037 0.000 2.114 24 Y HA -0.219 4.330 4.550 -0.002 0.000 0.282 24 Y C 2.406 178.260 175.900 -0.077 0.000 1.165 24 Y CA 1.846 59.940 58.100 -0.011 0.000 1.148 24 Y CB -0.975 37.459 38.460 -0.043 0.000 0.972 24 Y HN 0.331 nan 8.280 nan 0.000 0.504 25 A N -0.326 122.508 122.820 0.024 0.000 1.858 25 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 25 A C 1.995 179.359 177.584 -0.367 0.000 1.190 25 A CA 1.743 53.629 52.037 -0.252 0.000 0.617 25 A CB -1.451 17.393 19.000 -0.260 0.000 0.827 25 A HN 0.507 nan 8.150 nan 0.000 0.443 26 F N 0.553 120.469 119.950 -0.056 0.000 2.451 26 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 26 F C 1.406 177.158 175.800 -0.080 0.000 1.101 26 F CA 1.095 59.049 58.000 -0.077 0.000 1.436 26 F CB -0.176 38.811 39.000 -0.022 0.000 1.074 26 F HN 0.194 nan 8.300 nan 0.000 0.553 27 D N -0.172 120.281 120.400 0.088 0.000 2.363 27 D HA 0.003 4.642 4.640 -0.002 0.000 0.220 27 D C 2.117 178.374 176.300 -0.071 0.000 0.994 27 D CA 0.603 54.650 54.000 0.078 0.000 0.890 27 D CB -0.132 40.743 40.800 0.124 0.000 0.906 27 D HN 0.277 nan 8.370 nan 0.000 0.530 28 L N -0.160 120.949 121.223 -0.190 0.000 2.478 28 L HA 0.070 4.409 4.340 -0.002 0.000 0.223 28 L C 0.963 177.763 176.870 -0.117 0.000 1.140 28 L CA 0.066 54.781 54.840 -0.209 0.000 0.842 28 L CB -0.146 41.667 42.059 -0.410 0.000 0.953 28 L HN -0.060 nan 8.230 nan 0.000 0.452 29 L N 0.000 121.160 121.223 -0.105 0.000 2.472 29 L HA 0.157 4.496 4.340 -0.002 0.000 0.260 29 L C -1.872 174.934 176.870 -0.106 0.000 1.209 29 L CA -1.770 53.016 54.840 -0.090 0.000 0.817 29 L CB -0.248 41.760 42.059 -0.085 0.000 1.106 29 L HN -0.200 nan 8.230 nan 0.000 0.479 30 P HA -0.006 nan 4.420 nan 0.000 0.269 30 P C 0.151 177.347 177.300 -0.173 0.000 1.215 30 P CA -0.192 62.846 63.100 -0.104 0.000 0.780 30 P CB 0.623 32.272 31.700 -0.085 0.000 0.898 31 E N 1.642 121.738 120.200 -0.174 0.000 2.055 31 E HA -0.289 4.060 4.350 -0.002 0.000 0.209 31 E C 1.309 177.704 176.600 -0.342 0.000 1.036 31 E CA 2.077 58.326 56.400 -0.251 0.000 0.849 31 E CB -0.775 28.818 29.700 -0.179 0.000 0.767 31 E HN 0.415 nan 8.360 nan 0.000 0.461 32 D N -0.278 119.959 120.400 -0.272 0.000 2.133 32 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 32 D C 2.090 178.206 176.300 -0.307 0.000 0.997 32 D CA 1.420 55.242 54.000 -0.297 0.000 0.840 32 D CB -0.227 40.439 40.800 -0.222 0.000 0.947 32 D HN 0.400 nan 8.370 nan 0.000 0.452 33 Q N -0.177 119.470 119.800 -0.254 0.000 2.123 33 Q HA -0.112 4.227 4.340 -0.002 0.000 0.199 33 Q C 2.207 178.015 176.000 -0.320 0.000 0.966 33 Q CA 1.003 56.670 55.803 -0.227 0.000 0.845 33 Q CB 0.028 28.674 28.738 -0.153 0.000 0.907 33 Q HN 0.349 nan 8.270 nan 0.000 0.439 34 R N 0.138 120.370 120.500 -0.446 0.000 2.200 34 R HA 0.048 4.387 4.340 -0.002 0.000 0.208 34 R C 1.677 177.231 176.300 -1.242 0.000 1.033 34 R CA 0.710 56.404 56.100 -0.676 0.000 1.000 34 R CB -0.010 29.937 30.300 -0.589 0.000 0.906 34 R HN -0.019 nan 8.270 nan 0.000 0.462 35 K N 0.996 120.774 120.400 -1.036 0.000 2.062 35 K HA 0.047 4.366 4.320 -0.002 0.000 0.205 35 K C 2.241 178.718 176.600 -0.204 0.000 1.051 35 K CA 1.219 56.972 56.287 -0.890 0.000 0.941 35 K CB -0.100 31.865 32.500 -0.891 0.000 0.719 35 K HN 0.270 nan 8.250 nan 0.000 0.440 36 A N 1.184 123.892 122.820 -0.186 0.000 1.902 36 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 36 A C 2.364 179.954 177.584 0.010 0.000 1.181 36 A CA 1.330 53.392 52.037 0.042 0.000 0.623 36 A CB -0.649 18.330 19.000 -0.036 0.000 0.818 36 A HN 0.055 nan 8.150 nan 0.000 0.443 37 V N -1.347 118.476 119.914 -0.151 0.000 2.343 37 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 37 V C 2.439 178.567 176.094 0.056 0.000 1.051 37 V CA 1.744 63.948 62.300 -0.159 0.000 1.036 37 V CB -1.003 30.621 31.823 -0.331 0.000 0.654 37 V HN 0.779 nan 8.190 nan 0.000 0.451 38 W N 0.266 121.576 121.300 0.016 0.000 2.338 38 W HA -0.173 4.486 4.660 -0.002 0.000 0.304 38 W C 2.724 179.318 176.519 0.125 0.000 1.212 38 W CA 1.445 58.838 57.345 0.080 0.000 1.264 38 W CB -1.631 27.893 29.460 0.106 0.000 1.142 38 W HN 0.320 nan 8.180 nan 0.000 0.512 39 A N 0.373 123.402 122.820 0.349 0.000 1.877 39 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 39 A C 2.071 179.734 177.584 0.131 0.000 1.186 39 A CA 2.012 54.153 52.037 0.174 0.000 0.620 39 A CB -1.043 18.037 19.000 0.133 0.000 0.822 39 A HN 0.212 nan 8.150 nan 0.000 0.443 40 I N -2.105 118.546 120.570 0.135 0.000 2.226 40 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 40 I C 2.468 178.641 176.117 0.093 0.000 1.100 40 I CA 1.806 63.179 61.300 0.122 0.000 1.374 40 I CB -0.402 37.620 38.000 0.036 0.000 1.057 40 I HN 0.542 nan 8.210 nan 0.000 0.413 41 Y N 1.588 121.893 120.300 0.008 0.000 2.145 41 Y HA -0.287 4.262 4.550 -0.002 0.000 0.286 41 Y C 2.560 178.469 175.900 0.014 0.000 1.145 41 Y CA 1.595 59.694 58.100 -0.003 0.000 1.148 41 Y CB -0.348 38.125 38.460 0.021 0.000 0.981 41 Y HN 0.113 nan 8.280 nan 0.000 0.507 42 A N -0.679 122.259 122.820 0.197 0.000 1.940 42 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 42 A C 2.312 179.868 177.584 -0.048 0.000 1.176 42 A CA 2.062 54.146 52.037 0.078 0.000 0.631 42 A CB -1.332 17.714 19.000 0.077 0.000 0.814 42 A HN 0.363 nan 8.150 nan 0.000 0.446 43 V N -0.983 118.899 119.914 -0.053 0.000 2.307 43 V HA -0.303 3.815 4.120 -0.002 0.000 0.245 43 V C 2.648 178.667 176.094 -0.125 0.000 1.045 43 V CA 2.044 64.271 62.300 -0.121 0.000 1.024 43 V CB -1.037 30.665 31.823 -0.201 0.000 0.651 43 V HN 0.714 nan 8.190 nan 0.000 0.449 44 C N -0.169 119.065 119.300 -0.111 0.000 2.425 44 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 44 C C 2.939 177.774 174.990 -0.257 0.000 1.280 44 C CA 1.192 60.120 59.018 -0.149 0.000 1.744 44 C CB -1.016 26.608 27.740 -0.194 0.000 1.989 44 C HN 0.572 nan 8.230 nan 0.000 0.491 45 R N 1.664 121.922 120.500 -0.403 0.000 2.096 45 R HA -0.052 4.287 4.340 -0.002 0.000 0.235 45 R C 2.037 178.202 176.300 -0.226 0.000 1.127 45 R CA 1.635 57.491 56.100 -0.406 0.000 0.968 45 R CB -0.486 29.527 30.300 -0.478 0.000 0.861 45 R HN 0.311 nan 8.270 nan 0.000 0.440 46 K N 0.201 120.538 120.400 -0.105 0.000 2.103 46 K HA 0.007 4.326 4.320 -0.002 0.000 0.204 46 K C 2.146 178.757 176.600 0.018 0.000 1.052 46 K CA 1.252 57.579 56.287 0.066 0.000 0.945 46 K CB -0.283 32.319 32.500 0.170 0.000 0.722 46 K HN 0.277 nan 8.250 nan 0.000 0.443 47 I N 1.013 121.544 120.570 -0.065 0.000 2.202 47 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 47 I C 2.152 178.219 176.117 -0.082 0.000 1.091 47 I CA 1.532 62.793 61.300 -0.064 0.000 1.368 47 I CB -0.233 37.730 38.000 -0.061 0.000 1.058 47 I HN 0.143 nan 8.210 nan 0.000 0.410 48 D N 0.633 120.959 120.400 -0.123 0.000 2.144 48 D HA -0.216 4.423 4.640 -0.002 0.000 0.199 48 D C 1.608 177.798 176.300 -0.183 0.000 0.984 48 D CA 1.335 55.257 54.000 -0.130 0.000 0.834 48 D CB 0.075 40.789 40.800 -0.142 0.000 0.955 48 D HN 0.215 nan 8.370 nan 0.000 0.465 49 D N -0.834 119.398 120.400 -0.279 0.000 2.289 49 D HA -0.081 4.558 4.640 -0.002 0.000 0.207 49 D C 2.182 178.041 176.300 -0.736 0.000 0.966 49 D CA 0.847 54.547 54.000 -0.500 0.000 0.868 49 D CB -0.353 40.074 40.800 -0.622 0.000 0.943 49 D HN 0.275 nan 8.370 nan 0.000 0.514 50 S N 0.517 115.978 115.700 -0.398 0.000 2.390 50 S HA -0.257 4.212 4.470 -0.002 0.000 0.234 50 S C 1.966 176.488 174.600 -0.130 0.000 1.063 50 S CA 1.226 59.366 58.200 -0.101 0.000 1.108 50 S CB -0.592 62.714 63.200 0.176 0.000 0.975 50 S HN 0.326 nan 8.310 nan 0.000 0.442 51 I N 1.486 121.980 120.570 -0.126 0.000 2.681 51 I HA 0.026 4.195 4.170 -0.002 0.000 0.247 51 I C 2.154 178.200 176.117 -0.118 0.000 1.091 51 I CA 0.809 62.059 61.300 -0.085 0.000 1.442 51 I CB -0.461 37.493 38.000 -0.076 0.000 1.219 51 I HN 0.156 nan 8.210 nan 0.000 0.451 52 D N 1.225 121.542 120.400 -0.138 0.000 2.157 52 D HA -0.183 4.456 4.640 -0.002 0.000 0.191 52 D C 2.075 178.309 176.300 -0.111 0.000 1.004 52 D CA 1.481 55.412 54.000 -0.114 0.000 0.854 52 D CB -0.382 40.353 40.800 -0.109 0.000 0.936 52 D HN 0.184 nan 8.370 nan 0.000 0.446 53 V N -1.120 118.675 119.914 -0.198 0.000 2.690 53 V HA -0.028 4.091 4.120 -0.002 0.000 0.240 53 V C 1.551 177.682 176.094 0.063 0.000 1.078 53 V CA 0.648 62.889 62.300 -0.099 0.000 1.102 53 V CB -0.529 31.225 31.823 -0.116 0.000 0.800 53 V HN 0.266 nan 8.190 nan 0.000 0.479 54 Y N 0.634 120.917 120.300 -0.028 0.000 2.457 54 Y HA 0.456 5.005 4.550 -0.002 0.000 0.263 54 Y C 2.151 178.038 175.900 -0.023 0.000 1.164 54 Y CA 0.164 58.235 58.100 -0.049 0.000 1.274 54 Y CB 0.089 38.481 38.460 -0.113 0.000 1.097 54 Y HN 0.327 nan 8.280 nan 0.000 0.523 55 G N 0.663 109.498 108.800 0.057 0.000 2.413 55 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.259 55 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.259 55 G C 0.222 175.161 174.900 0.064 0.000 1.003 55 G CA 0.710 45.832 45.100 0.036 0.000 0.629 55 G HN 0.433 nan 8.290 nan 0.000 0.548 56 D N 0.796 121.273 120.400 0.128 0.000 2.433 56 D HA 0.170 4.809 4.640 -0.002 0.000 0.274 56 D C 1.724 178.141 176.300 0.194 0.000 1.344 56 D CA 0.507 54.613 54.000 0.178 0.000 0.989 56 D CB 0.143 41.096 40.800 0.254 0.000 1.116 56 D HN 0.488 nan 8.370 nan 0.000 0.533 57 I N 2.837 123.496 120.570 0.148 0.000 3.030 57 I HA -0.085 4.084 4.170 -0.002 0.000 0.270 57 I C 1.921 178.138 176.117 0.167 0.000 1.211 57 I CA 0.823 62.215 61.300 0.153 0.000 1.479 57 I CB -0.129 37.955 38.000 0.141 0.000 1.105 57 I HN 0.412 nan 8.210 nan 0.000 0.447 58 Q N 0.155 120.055 119.800 0.167 0.000 2.123 58 Q HA -0.229 4.110 4.340 -0.002 0.000 0.199 58 Q C 2.142 178.246 176.000 0.173 0.000 0.966 58 Q CA 1.686 57.577 55.803 0.147 0.000 0.845 58 Q CB -0.501 28.319 28.738 0.137 0.000 0.907 58 Q HN 0.542 nan 8.270 nan 0.000 0.439 59 F N 1.384 121.385 119.950 0.086 0.000 2.134 59 F HA -0.199 4.326 4.527 -0.002 0.000 0.299 59 F C 1.949 177.797 175.800 0.079 0.000 1.097 59 F CA 1.263 59.319 58.000 0.095 0.000 1.264 59 F CB -0.419 38.671 39.000 0.150 0.000 1.001 59 F HN 0.225 nan 8.300 nan 0.000 0.479 60 L N 0.987 122.252 121.223 0.071 0.000 2.083 60 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 60 L C 2.031 178.869 176.870 -0.054 0.000 1.083 60 L CA 1.860 56.687 54.840 -0.022 0.000 0.752 60 L CB -1.070 41.042 42.059 0.088 0.000 0.899 60 L HN 0.099 nan 8.230 nan 0.000 0.433 61 N N -0.502 118.197 118.700 -0.002 0.000 2.188 61 N HA -0.182 4.557 4.740 -0.002 0.000 0.184 61 N C 1.761 177.233 175.510 -0.062 0.000 1.018 61 N CA 1.437 54.477 53.050 -0.016 0.000 0.858 61 N CB -0.232 38.264 38.487 0.016 0.000 0.989 61 N HN 0.603 nan 8.380 nan 0.000 0.426 62 Q N 0.519 120.261 119.800 -0.098 0.000 2.079 62 Q HA 0.034 4.373 4.340 -0.002 0.000 0.200 62 Q C 2.177 178.067 176.000 -0.183 0.000 0.974 62 Q CA 0.754 56.486 55.803 -0.119 0.000 0.840 62 Q CB -0.043 28.630 28.738 -0.109 0.000 0.898 62 Q HN 0.391 nan 8.270 nan 0.000 0.430 63 I N 1.025 121.410 120.570 -0.309 0.000 2.163 63 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 63 I C 2.548 178.569 176.117 -0.161 0.000 1.085 63 I CA 1.262 62.387 61.300 -0.291 0.000 1.347 63 I CB -0.297 37.501 38.000 -0.336 0.000 1.044 63 I HN 0.165 nan 8.210 nan 0.000 0.408 64 K N 1.176 121.517 120.400 -0.099 0.000 2.057 64 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 64 K C 1.997 178.577 176.600 -0.032 0.000 1.049 64 K CA 1.684 57.958 56.287 -0.021 0.000 0.931 64 K CB -0.017 32.466 32.500 -0.027 0.000 0.714 64 K HN 0.284 nan 8.250 nan 0.000 0.440 65 E N 0.360 120.524 120.200 -0.059 0.000 2.085 65 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 65 E C 1.725 178.301 176.600 -0.039 0.000 0.994 65 E CA 1.607 57.975 56.400 -0.053 0.000 0.801 65 E CB 0.002 29.678 29.700 -0.039 0.000 0.743 65 E HN 0.333 nan 8.360 nan 0.000 0.453 66 D N 0.330 120.717 120.400 -0.022 0.000 2.117 66 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 66 D C 1.903 178.195 176.300 -0.014 0.000 0.987 66 D CA 0.877 54.907 54.000 0.050 0.000 0.829 66 D CB -0.116 40.682 40.800 -0.004 0.000 0.961 66 D HN 0.192 nan 8.370 nan 0.000 0.460 67 I N 0.592 121.126 120.570 -0.060 0.000 2.315 67 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 67 I C 2.346 178.454 176.117 -0.015 0.000 1.117 67 I CA 0.871 62.154 61.300 -0.028 0.000 1.404 67 I CB -0.197 37.781 38.000 -0.037 0.000 1.071 67 I HN 0.009 nan 8.210 nan 0.000 0.419 68 Q N 0.035 119.836 119.800 0.002 0.000 2.124 68 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 68 Q C 2.425 178.307 176.000 -0.198 0.000 0.977 68 Q CA 1.583 57.336 55.803 -0.083 0.000 0.850 68 Q CB -0.085 28.585 28.738 -0.112 0.000 0.901 68 Q HN 0.386 nan 8.270 nan 0.000 0.429 69 S N 0.508 116.089 115.700 -0.198 0.000 2.383 69 S HA -0.071 4.398 4.470 -0.002 0.000 0.227 69 S C 1.868 176.253 174.600 -0.359 0.000 1.026 69 S CA 0.766 58.758 58.200 -0.345 0.000 0.981 69 S CB -0.050 62.806 63.200 -0.572 0.000 0.818 69 S HN 0.278 nan 8.310 nan 0.000 0.472 70 I N 1.138 121.586 120.570 -0.204 0.000 2.353 70 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 70 I C 2.593 178.576 176.117 -0.223 0.000 1.119 70 I CA 1.089 62.362 61.300 -0.045 0.000 1.417 70 I CB -0.238 37.818 38.000 0.093 0.000 1.078 70 I HN 0.354 nan 8.210 nan 0.000 0.421 71 E N 1.343 121.181 120.200 -0.603 0.000 2.110 71 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 71 E C 2.177 178.483 176.600 -0.490 0.000 0.988 71 E CA 1.288 57.075 56.400 -1.021 0.000 0.804 71 E CB 0.128 29.006 29.700 -1.370 0.000 0.745 71 E HN 0.344 nan 8.360 nan 0.000 0.458 72 K N -0.876 119.268 120.400 -0.426 0.000 2.128 72 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 72 K C -0.104 176.161 176.600 -0.557 0.000 1.050 72 K CA 0.646 56.614 56.287 -0.532 0.000 0.966 72 K CB 0.302 32.371 32.500 -0.718 0.000 0.759 72 K HN 0.066 nan 8.250 nan 0.000 0.454 73 Y N 0.663 120.980 120.300 0.029 0.000 2.562 73 Y HA 0.284 4.833 4.550 -0.001 0.000 0.363 73 Y C -2.126 173.864 175.900 0.151 0.000 0.991 73 Y CA -2.769 55.408 58.100 0.130 0.000 1.121 73 Y CB 1.220 39.813 38.460 0.221 0.000 1.159 73 Y HN 0.123 nan 8.280 nan 0.000 0.651 74 P HA -0.199 nan 4.420 nan 0.000 0.222 74 P C 0.465 177.548 177.300 -0.362 0.000 1.142 74 P CA 1.784 64.801 63.100 -0.138 0.000 0.788 74 P CB 0.230 31.758 31.700 -0.287 0.000 0.767 75 Y N -1.234 119.161 120.300 0.159 0.000 2.430 75 Y HA 0.179 4.728 4.550 -0.002 0.000 0.248 75 Y C 1.330 177.249 175.900 0.033 0.000 1.108 75 Y CA -0.282 57.873 58.100 0.092 0.000 1.264 75 Y CB -0.024 38.478 38.460 0.071 0.000 1.172 75 Y HN -0.141 nan 8.280 nan 0.000 0.520 76 E N 0.033 120.277 120.200 0.073 0.000 2.371 76 E HA 0.004 4.353 4.350 -0.002 0.000 0.257 76 E C -1.101 175.262 176.600 -0.395 0.000 1.134 76 E CA -0.559 55.746 56.400 -0.157 0.000 0.919 76 E CB 0.582 30.100 29.700 -0.303 0.000 1.025 76 E HN 0.201 nan 8.360 nan 0.000 0.438 77 Y N 2.022 122.073 120.300 -0.416 0.000 2.316 77 Y HA 0.134 4.683 4.550 -0.002 0.000 0.331 77 Y C -0.258 175.246 175.900 -0.661 0.000 1.083 77 Y CA -0.076 57.772 58.100 -0.421 0.000 1.206 77 Y CB 0.515 38.833 38.460 -0.236 0.000 1.195 77 Y HN 0.335 nan 8.280 nan 0.000 0.497 78 H N 4.637 123.085 119.070 -1.036 0.000 2.524 78 H HA 0.235 4.790 4.556 -0.002 0.000 0.353 78 H C -0.951 173.608 175.328 -1.282 0.000 1.136 78 H CA -0.866 54.576 56.048 -1.010 0.000 1.193 78 H CB 1.222 30.195 29.762 -1.314 0.000 1.558 78 H HN 0.731 nan 8.280 nan 0.000 0.515 79 H N 2.353 121.178 119.070 -0.407 0.000 2.908 79 H HA 0.120 4.676 4.556 -0.001 0.000 0.269 79 H C -0.302 174.921 175.328 -0.175 0.000 1.303 79 H CA -0.240 55.686 56.048 -0.204 0.000 1.341 79 H CB -0.715 29.036 29.762 -0.019 0.000 1.519 79 H HN 0.268 nan 8.280 nan 0.000 0.505 80 F N 1.538 121.464 119.950 -0.039 0.000 2.538 80 F HA -0.015 4.512 4.527 -0.001 0.000 0.371 80 F C 1.567 177.374 175.800 0.011 0.000 1.087 80 F CA 0.127 58.108 58.000 -0.031 0.000 1.250 80 F CB 0.785 39.742 39.000 -0.071 0.000 1.110 80 F HN 0.579 nan 8.300 nan 0.000 0.570 81 Q N 1.268 121.185 119.800 0.194 0.000 2.354 81 Q HA -0.026 4.313 4.340 -0.002 0.000 0.203 81 Q C 1.617 177.685 176.000 0.112 0.000 0.933 81 Q CA 0.980 56.859 55.803 0.126 0.000 0.901 81 Q CB 0.059 28.845 28.738 0.081 0.000 1.007 81 Q HN 0.772 nan 8.270 nan 0.000 0.495 82 S N 0.528 116.259 115.700 0.052 0.000 2.477 82 S HA 0.021 4.490 4.470 -0.002 0.000 0.162 82 S C 0.493 175.214 174.600 0.201 0.000 0.909 82 S CA -0.052 58.148 58.200 -0.001 0.000 1.147 82 S CB -0.184 62.764 63.200 -0.420 0.000 0.740 82 S HN 0.134 nan 8.310 nan 0.000 0.478 83 D N 0.380 120.849 120.400 0.115 0.000 2.453 83 D HA 0.337 4.976 4.640 -0.002 0.000 0.238 83 D C 0.776 177.093 176.300 0.028 0.000 1.088 83 D CA -0.470 53.621 54.000 0.151 0.000 0.854 83 D CB 1.440 42.385 40.800 0.241 0.000 1.076 83 D HN 0.343 nan 8.370 nan 0.000 0.533 84 R N 3.380 123.908 120.500 0.047 0.000 2.083 84 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 84 R C 1.768 178.049 176.300 -0.032 0.000 1.137 84 R CA 1.350 57.481 56.100 0.053 0.000 0.951 84 R CB 0.232 30.591 30.300 0.097 0.000 0.851 84 R HN 0.380 nan 8.270 nan 0.000 0.434 85 R N -0.052 120.412 120.500 -0.059 0.000 2.096 85 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 85 R C 2.348 178.625 176.300 -0.039 0.000 1.127 85 R CA 1.670 57.733 56.100 -0.062 0.000 0.968 85 R CB -0.256 29.949 30.300 -0.158 0.000 0.861 85 R HN 0.327 nan 8.270 nan 0.000 0.440 86 I N 0.112 120.692 120.570 0.017 0.000 2.233 86 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 86 I C 2.187 178.164 176.117 -0.232 0.000 1.093 86 I CA 0.937 62.212 61.300 -0.042 0.000 1.380 86 I CB -0.121 37.897 38.000 0.030 0.000 1.067 86 I HN 0.159 nan 8.210 nan 0.000 0.413 87 M N -0.339 119.029 119.600 -0.386 0.000 2.213 87 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 87 M C 2.309 178.206 176.300 -0.671 0.000 1.062 87 M CA 1.588 56.424 55.300 -0.773 0.000 1.105 87 M CB -0.785 30.876 32.600 -1.565 0.000 1.385 87 M HN 0.242 nan 8.290 nan 0.000 0.417 88 M N -0.360 119.025 119.600 -0.358 0.000 2.132 88 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 88 M C 2.373 178.623 176.300 -0.082 0.000 1.065 88 M CA 1.641 56.908 55.300 -0.055 0.000 1.122 88 M CB -1.413 31.207 32.600 0.033 0.000 1.365 88 M HN 0.279 nan 8.290 nan 0.000 0.411 89 A N 0.165 122.817 122.820 -0.279 0.000 1.902 89 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 89 A C 2.228 179.713 177.584 -0.165 0.000 1.181 89 A CA 1.347 53.047 52.037 -0.562 0.000 0.623 89 A CB -0.889 17.442 19.000 -1.114 0.000 0.818 89 A HN 0.424 nan 8.150 nan 0.000 0.443 90 L N -0.288 120.847 121.223 -0.147 0.000 2.056 90 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 90 L C 2.560 179.458 176.870 0.048 0.000 1.078 90 L CA 2.547 57.361 54.840 -0.043 0.000 0.749 90 L CB -0.528 41.450 42.059 -0.135 0.000 0.901 90 L HN 0.610 nan 8.230 nan 0.000 0.433 91 Q N -1.650 118.174 119.800 0.041 0.000 2.119 91 Q HA -0.300 4.039 4.340 -0.002 0.000 0.201 91 Q C 2.206 178.289 176.000 0.138 0.000 0.972 91 Q CA 1.783 57.657 55.803 0.118 0.000 0.847 91 Q CB -0.226 28.637 28.738 0.209 0.000 0.903 91 Q HN 0.744 nan 8.270 nan 0.000 0.433 92 H N -0.427 118.728 119.070 0.141 0.000 2.293 92 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 92 H C 1.833 177.354 175.328 0.321 0.000 1.082 92 H CA 2.108 58.310 56.048 0.257 0.000 1.308 92 H CB -0.251 29.748 29.762 0.395 0.000 1.375 92 H HN 0.118 nan 8.280 nan 0.000 0.495 93 V N 0.777 120.874 119.914 0.305 0.000 2.392 93 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 93 V C 2.656 178.804 176.094 0.090 0.000 1.059 93 V CA 1.699 64.128 62.300 0.216 0.000 1.051 93 V CB -1.237 30.717 31.823 0.218 0.000 0.658 93 V HN 0.705 nan 8.190 nan 0.000 0.455 94 A N -0.961 121.896 122.820 0.061 0.000 2.121 94 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 94 A C 2.062 179.617 177.584 -0.048 0.000 1.154 94 A CA 1.306 53.367 52.037 0.040 0.000 0.679 94 A CB -0.381 18.719 19.000 0.168 0.000 0.795 94 A HN 0.669 nan 8.150 nan 0.000 0.458 95 Q N -1.418 118.272 119.800 -0.183 0.000 2.425 95 Q HA 0.016 4.355 4.340 -0.002 0.000 0.204 95 Q C 0.850 176.603 176.000 -0.413 0.000 0.933 95 Q CA 0.627 56.228 55.803 -0.337 0.000 0.939 95 Q CB 0.139 28.605 28.738 -0.453 0.000 1.044 95 Q HN 0.809 nan 8.270 nan 0.000 0.513 96 H N -1.334 117.714 119.070 -0.036 0.000 3.205 96 H HA 0.298 4.853 4.556 -0.002 0.000 0.252 96 H C 0.225 175.540 175.328 -0.021 0.000 1.015 96 H CA 0.155 56.184 56.048 -0.031 0.000 1.192 96 H CB 1.176 30.887 29.762 -0.085 0.000 1.474 96 H HN -0.102 nan 8.280 nan 0.000 0.484 97 K N 1.619 122.066 120.400 0.080 0.000 2.395 97 K HA 0.281 4.600 4.320 -0.002 0.000 0.245 97 K C -0.529 176.076 176.600 0.009 0.000 1.017 97 K CA -0.837 55.470 56.287 0.032 0.000 0.852 97 K CB 1.610 34.115 32.500 0.009 0.000 1.311 97 K HN 0.097 nan 8.250 nan 0.000 0.452 98 N N 1.426 120.124 118.700 -0.002 0.000 2.868 98 N HA 0.172 4.911 4.740 -0.002 0.000 0.252 98 N C -0.259 175.199 175.510 -0.087 0.000 1.130 98 N CA -0.296 52.752 53.050 -0.003 0.000 1.026 98 N CB 0.004 38.511 38.487 0.035 0.000 1.335 98 N HN 0.277 nan 8.380 nan 0.000 0.516 99 I N 1.319 121.753 120.570 -0.227 0.000 2.598 99 I HA -0.002 4.167 4.170 -0.002 0.000 0.284 99 I C 0.799 176.555 176.117 -0.601 0.000 1.140 99 I CA -0.553 60.438 61.300 -0.515 0.000 1.420 99 I CB -0.393 37.074 38.000 -0.887 0.000 1.387 99 I HN 0.440 nan 8.210 nan 0.000 0.553 100 A N 7.115 129.683 122.820 -0.421 0.000 2.906 100 A HA 0.210 4.529 4.320 -0.002 0.000 0.289 100 A C 0.970 178.336 177.584 -0.364 0.000 1.675 100 A CA -0.316 51.548 52.037 -0.288 0.000 1.372 100 A CB -0.833 18.048 19.000 -0.197 0.000 1.091 100 A HN 0.599 nan 8.150 nan 0.000 0.579 101 F N 0.719 120.583 119.950 -0.142 0.000 2.192 101 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 101 F C 2.475 177.895 175.800 -0.633 0.000 1.079 101 F CA 2.034 59.864 58.000 -0.284 0.000 1.303 101 F CB -0.245 38.646 39.000 -0.181 0.000 1.024 101 F HN 0.603 nan 8.300 nan 0.000 0.494 102 Q N 0.190 119.926 119.800 -0.106 0.000 2.291 102 Q HA -0.122 4.217 4.340 -0.002 0.000 0.206 102 Q C 2.052 178.013 176.000 -0.065 0.000 0.976 102 Q CA 1.768 57.571 55.803 -0.001 0.000 0.875 102 Q CB -0.377 28.429 28.738 0.114 0.000 0.927 102 Q HN 0.249 nan 8.270 nan 0.000 0.450 103 S N -0.575 115.019 115.700 -0.176 0.000 2.387 103 S HA -0.020 4.449 4.470 -0.002 0.000 0.226 103 S C 1.264 175.732 174.600 -0.220 0.000 1.026 103 S CA 0.778 58.856 58.200 -0.203 0.000 0.972 103 S CB -0.298 62.727 63.200 -0.291 0.000 0.814 103 S HN 0.413 nan 8.310 nan 0.000 0.477 104 F N 0.910 120.693 119.950 -0.277 0.000 2.171 104 F HA -0.074 4.453 4.527 -0.001 0.000 0.300 104 F C 2.041 177.780 175.800 -0.102 0.000 1.090 104 F CA 0.739 58.602 58.000 -0.229 0.000 1.293 104 F CB -0.906 37.935 39.000 -0.264 0.000 1.013 104 F HN 0.219 nan 8.300 nan 0.000 0.486 105 Y N -0.015 120.408 120.300 0.205 0.000 2.224 105 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 105 Y C 2.262 178.203 175.900 0.068 0.000 1.146 105 Y CA 0.693 58.859 58.100 0.109 0.000 1.182 105 Y CB -1.559 36.955 38.460 0.090 0.000 0.983 105 Y HN 0.059 nan 8.280 nan 0.000 0.524 106 N N 0.104 118.911 118.700 0.178 0.000 2.120 106 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 106 N C 1.970 177.498 175.510 0.031 0.000 1.024 106 N CA 1.027 54.140 53.050 0.104 0.000 0.852 106 N CB -0.728 37.805 38.487 0.076 0.000 1.003 106 N HN 0.315 nan 8.380 nan 0.000 0.424 107 L N 1.172 122.386 121.223 -0.014 0.000 2.046 107 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 107 L C 1.941 178.830 176.870 0.032 0.000 1.077 107 L CA 1.269 56.083 54.840 -0.045 0.000 0.747 107 L CB -0.567 41.463 42.059 -0.049 0.000 0.896 107 L HN 0.068 nan 8.230 nan 0.000 0.432 108 I N -0.080 120.546 120.570 0.094 0.000 2.179 108 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 108 I C 1.927 178.120 176.117 0.126 0.000 1.088 108 I CA 1.487 62.852 61.300 0.108 0.000 1.357 108 I CB -0.534 37.545 38.000 0.133 0.000 1.051 108 I HN 0.298 nan 8.210 nan 0.000 0.409 109 D N 0.084 120.556 120.400 0.121 0.000 2.178 109 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 109 D C 2.170 178.571 176.300 0.168 0.000 0.980 109 D CA 1.390 55.465 54.000 0.126 0.000 0.842 109 D CB -0.417 40.444 40.800 0.101 0.000 0.948 109 D HN 0.302 nan 8.370 nan 0.000 0.472 110 T N 0.067 114.699 114.554 0.130 0.000 2.896 110 T HA -0.020 4.329 4.350 -0.002 0.000 0.263 110 T C 2.233 177.035 174.700 0.170 0.000 1.050 110 T CA 0.304 62.492 62.100 0.147 0.000 1.140 110 T CB -0.063 68.826 68.868 0.034 0.000 0.877 110 T HN -0.017 nan 8.240 nan 0.000 0.457 111 V N 0.605 120.588 119.914 0.115 0.000 2.358 111 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 111 V C 2.005 178.153 176.094 0.090 0.000 1.047 111 V CA 1.409 63.765 62.300 0.092 0.000 1.035 111 V CB -0.654 31.194 31.823 0.042 0.000 0.658 111 V HN 0.473 nan 8.190 nan 0.000 0.452 112 Y N 1.560 121.864 120.300 0.007 0.000 2.070 112 Y HA -0.260 4.289 4.550 -0.002 0.000 0.280 112 Y C 2.460 178.273 175.900 -0.144 0.000 1.148 112 Y CA 1.924 60.001 58.100 -0.039 0.000 1.125 112 Y CB -0.294 38.157 38.460 -0.014 0.000 0.975 112 Y HN 0.117 nan 8.280 nan 0.000 0.492 113 K N 0.075 120.577 120.400 0.170 0.000 2.520 113 K HA -0.202 4.117 4.320 -0.002 0.000 0.197 113 K C 1.292 177.835 176.600 -0.095 0.000 1.043 113 K CA 1.095 57.370 56.287 -0.021 0.000 0.944 113 K CB -0.254 32.364 32.500 0.197 0.000 0.770 113 K HN 0.428 nan 8.250 nan 0.000 0.480 114 D N 0.762 121.153 120.400 -0.015 0.000 2.324 114 D HA -0.085 4.554 4.640 -0.002 0.000 0.235 114 D C 1.063 177.350 176.300 -0.022 0.000 1.095 114 D CA 0.496 54.552 54.000 0.093 0.000 0.871 114 D CB 0.374 41.288 40.800 0.189 0.000 0.906 114 D HN 0.250 nan 8.370 nan 0.000 0.522 115 Q N -0.879 118.777 119.800 -0.241 0.000 2.247 115 Q HA 0.053 4.392 4.340 -0.002 0.000 0.211 115 Q C 0.083 176.086 176.000 0.005 0.000 0.861 115 Q CA 0.071 55.762 55.803 -0.188 0.000 0.949 115 Q CB 0.437 28.962 28.738 -0.355 0.000 1.115 115 Q HN 0.424 nan 8.270 nan 0.000 0.507 116 H N -0.988 118.095 119.070 0.022 0.000 2.505 116 H HA 0.128 4.683 4.556 -0.002 0.000 0.260 116 H C -0.948 174.390 175.328 0.016 0.000 1.168 116 H CA -0.821 55.240 56.048 0.022 0.000 0.945 116 H CB 0.236 30.022 29.762 0.040 0.000 1.800 116 H HN 0.104 nan 8.280 nan 0.000 0.586 117 F N 3.157 123.101 119.950 -0.011 0.000 2.604 117 F HA -0.035 4.490 4.527 -0.002 0.000 0.393 117 F C -0.030 175.702 175.800 -0.114 0.000 1.043 117 F CA 0.391 58.328 58.000 -0.104 0.000 1.227 117 F CB 0.464 39.352 39.000 -0.187 0.000 1.016 117 F HN -0.012 nan 8.300 nan 0.000 0.556 118 T N 7.750 121.629 114.554 -1.125 0.000 2.928 118 T HA 0.336 4.685 4.350 -0.002 0.000 0.296 118 T C -0.018 173.958 174.700 -1.206 0.000 1.000 118 T CA -0.820 60.781 62.100 -0.832 0.000 0.989 118 T CB 1.236 69.894 68.868 -0.351 0.000 1.005 118 T HN 0.550 nan 8.240 nan 0.000 0.442 119 M N 2.785 121.835 119.600 -0.916 0.000 2.245 119 M HA 0.150 4.629 4.480 -0.002 0.000 0.335 119 M C -0.383 175.687 176.300 -0.383 0.000 1.155 119 M CA 0.271 55.157 55.300 -0.690 0.000 1.055 119 M CB 0.047 32.493 32.600 -0.257 0.000 1.670 119 M HN 0.467 nan 8.290 nan 0.000 0.447 120 F N 1.799 121.645 119.950 -0.173 0.000 2.538 120 F HA 0.042 4.568 4.527 -0.002 0.000 0.371 120 F C 1.352 177.132 175.800 -0.034 0.000 1.087 120 F CA -0.115 57.835 58.000 -0.082 0.000 1.250 120 F CB 0.008 38.993 39.000 -0.025 0.000 1.110 120 F HN 0.606 nan 8.300 nan 0.000 0.570 121 E N 0.075 120.379 120.200 0.172 0.000 2.230 121 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 121 E C 0.311 176.969 176.600 0.096 0.000 0.987 121 E CA 0.801 57.260 56.400 0.100 0.000 0.841 121 E CB 0.383 30.119 29.700 0.061 0.000 0.783 121 E HN 0.759 nan 8.360 nan 0.000 0.481 122 T N -2.991 111.617 114.554 0.090 0.000 2.841 122 T HA 0.224 4.573 4.350 -0.002 0.000 0.296 122 T C 0.029 174.716 174.700 -0.022 0.000 1.166 122 T CA -0.871 61.257 62.100 0.046 0.000 1.007 122 T CB 1.291 70.174 68.868 0.026 0.000 1.253 122 T HN -0.334 nan 8.240 nan 0.000 0.511 123 D N 0.492 120.844 120.400 -0.079 0.000 2.178 123 D HA 0.057 4.696 4.640 -0.002 0.000 0.202 123 D C 2.307 178.274 176.300 -0.554 0.000 0.974 123 D CA 1.539 55.314 54.000 -0.375 0.000 0.841 123 D CB -0.580 40.022 40.800 -0.330 0.000 0.953 123 D HN 0.719 nan 8.370 nan 0.000 0.478 124 A N 0.934 123.650 122.820 -0.174 0.000 1.978 124 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 124 A C 1.997 179.526 177.584 -0.091 0.000 1.170 124 A CA 1.471 53.497 52.037 -0.019 0.000 0.636 124 A CB -0.444 18.587 19.000 0.052 0.000 0.810 124 A HN 0.250 nan 8.150 nan 0.000 0.448 125 E N -0.845 119.248 120.200 -0.178 0.000 2.107 125 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 125 E C 1.931 178.087 176.600 -0.739 0.000 0.982 125 E CA 0.960 57.185 56.400 -0.291 0.000 0.809 125 E CB -0.240 29.358 29.700 -0.170 0.000 0.756 125 E HN 0.523 nan 8.360 nan 0.000 0.459 126 L N 0.663 121.396 121.223 -0.816 0.000 2.046 126 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 126 L C 1.893 178.642 176.870 -0.203 0.000 1.077 126 L CA 1.704 56.047 54.840 -0.829 0.000 0.747 126 L CB -0.505 41.369 42.059 -0.309 0.000 0.896 126 L HN -0.033 nan 8.230 nan 0.000 0.432 127 F N 0.378 120.299 119.950 -0.049 0.000 2.216 127 F HA 0.046 4.572 4.527 -0.002 0.000 0.300 127 F C 2.542 178.370 175.800 0.047 0.000 1.085 127 F CA 0.788 58.808 58.000 0.033 0.000 1.326 127 F CB -1.780 37.254 39.000 0.057 0.000 1.027 127 F HN 0.213 nan 8.300 nan 0.000 0.497 128 G N -1.915 106.991 108.800 0.177 0.000 2.484 128 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 128 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 128 G C 1.587 176.608 174.900 0.201 0.000 1.130 128 G CA 0.415 45.620 45.100 0.174 0.000 0.784 128 G HN 0.449 nan 8.290 nan 0.000 0.543 129 Y N 0.410 120.707 120.300 -0.006 0.000 2.337 129 Y HA -0.064 4.485 4.550 -0.002 0.000 0.293 129 Y C 2.623 178.579 175.900 0.094 0.000 1.123 129 Y CA 1.093 59.231 58.100 0.062 0.000 1.201 129 Y CB -0.186 38.318 38.460 0.073 0.000 1.011 129 Y HN 0.188 nan 8.280 nan 0.000 0.545 130 C N 0.010 119.359 119.300 0.080 0.000 2.435 130 C HA -0.155 4.304 4.460 -0.002 0.000 0.279 130 C C 2.494 177.450 174.990 -0.057 0.000 1.321 130 C CA 1.220 60.236 59.018 -0.003 0.000 1.752 130 C CB -1.685 26.153 27.740 0.165 0.000 1.959 130 C HN 0.773 nan 8.230 nan 0.000 0.500 131 Y N 2.158 122.435 120.300 -0.037 0.000 2.114 131 Y HA -0.065 4.484 4.550 -0.002 0.000 0.284 131 Y C 2.450 178.295 175.900 -0.091 0.000 1.143 131 Y CA 1.904 59.977 58.100 -0.045 0.000 1.135 131 Y CB -0.823 37.633 38.460 -0.007 0.000 0.980 131 Y HN 0.222 nan 8.280 nan 0.000 0.499 132 G N -0.131 108.423 108.800 -0.411 0.000 2.440 132 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 132 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 132 G C 1.483 176.115 174.900 -0.447 0.000 1.154 132 G CA 1.952 46.781 45.100 -0.450 0.000 0.767 132 G HN 0.600 nan 8.290 nan 0.000 0.552 133 V N -3.428 116.196 119.914 -0.483 0.000 3.354 133 V HA 0.696 4.815 4.120 -0.002 0.000 0.258 133 V C 1.916 177.826 176.094 -0.307 0.000 1.159 133 V CA 1.455 63.518 62.300 -0.394 0.000 1.125 133 V CB 0.443 31.984 31.823 -0.471 0.000 0.774 133 V HN 0.443 nan 8.190 nan 0.000 0.464 134 A N 0.166 122.804 122.820 -0.303 0.000 2.150 134 A HA 0.511 4.830 4.320 -0.002 0.000 0.191 134 A C 1.994 179.451 177.584 -0.212 0.000 1.591 134 A CA 0.754 52.660 52.037 -0.219 0.000 1.142 134 A CB -0.474 18.445 19.000 -0.135 0.000 1.326 134 A HN 0.550 nan 8.150 nan 0.000 0.470 135 G N 0.774 109.436 108.800 -0.230 0.000 2.432 135 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 135 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 135 G C 1.629 176.402 174.900 -0.211 0.000 1.135 135 G CA 2.331 47.359 45.100 -0.120 0.000 0.767 135 G HN 0.682 nan 8.290 nan 0.000 0.550 136 T N -0.526 113.740 114.554 -0.481 0.000 2.821 136 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 136 T C 2.303 176.817 174.700 -0.309 0.000 1.046 136 T CA 1.278 63.134 62.100 -0.406 0.000 1.139 136 T CB -0.417 68.164 68.868 -0.478 0.000 0.871 136 T HN 0.036 nan 8.240 nan 0.000 0.454 137 V N 2.062 121.803 119.914 -0.288 0.000 2.358 137 V HA 0.016 4.135 4.120 -0.002 0.000 0.246 137 V C 3.094 179.055 176.094 -0.222 0.000 1.047 137 V CA 1.671 63.808 62.300 -0.272 0.000 1.035 137 V CB -1.595 30.088 31.823 -0.233 0.000 0.658 137 V HN 0.653 nan 8.190 nan 0.000 0.452 138 G N -0.094 108.610 108.800 -0.160 0.000 2.459 138 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 138 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 138 G C 1.440 176.308 174.900 -0.054 0.000 1.183 138 G CA 1.094 46.138 45.100 -0.093 0.000 0.776 138 G HN 0.576 nan 8.290 nan 0.000 0.552 139 E N 0.008 120.199 120.200 -0.016 0.000 2.058 139 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 139 E C 2.854 179.444 176.600 -0.017 0.000 0.997 139 E CA 1.708 58.171 56.400 0.105 0.000 0.801 139 E CB -0.309 29.442 29.700 0.085 0.000 0.746 139 E HN 0.456 nan 8.360 nan 0.000 0.450 140 V N -0.490 119.284 119.914 -0.233 0.000 2.427 140 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 140 V C 2.093 178.042 176.094 -0.242 0.000 1.051 140 V CA 1.424 63.510 62.300 -0.357 0.000 1.048 140 V CB -0.679 30.691 31.823 -0.755 0.000 0.666 140 V HN 0.182 nan 8.190 nan 0.000 0.456 141 L N 0.492 121.589 121.223 -0.209 0.000 2.362 141 L HA -0.078 4.261 4.340 -0.002 0.000 0.219 141 L C 2.711 179.506 176.870 -0.125 0.000 1.134 141 L CA 1.506 56.241 54.840 -0.176 0.000 0.807 141 L CB -1.007 40.931 42.059 -0.201 0.000 0.927 141 L HN 0.372 nan 8.230 nan 0.000 0.447 142 T N 0.748 115.225 114.554 -0.128 0.000 2.635 142 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 142 T C -0.532 174.061 174.700 -0.179 0.000 1.040 142 T CA 1.682 63.666 62.100 -0.195 0.000 1.156 142 T CB -1.105 67.402 68.868 -0.602 0.000 0.863 142 T HN 0.309 nan 8.240 nan 0.000 0.430 143 P HA 0.059 nan 4.420 nan 0.000 0.234 143 P C 1.012 178.266 177.300 -0.077 0.000 1.167 143 P CA 0.736 63.773 63.100 -0.104 0.000 0.763 143 P CB -0.184 31.481 31.700 -0.058 0.000 0.835 144 I N -0.968 119.556 120.570 -0.077 0.000 2.731 144 I HA 0.007 4.176 4.170 -0.002 0.000 0.260 144 I C 2.166 178.253 176.117 -0.050 0.000 1.138 144 I CA 0.766 62.023 61.300 -0.072 0.000 1.461 144 I CB -1.113 36.830 38.000 -0.096 0.000 1.128 144 I HN -0.042 nan 8.210 nan 0.000 0.438 145 L N -0.465 120.751 121.223 -0.013 0.000 2.611 145 L HA 0.177 4.516 4.340 -0.002 0.000 0.229 145 L C 0.669 177.637 176.870 0.164 0.000 1.137 145 L CA 0.166 55.040 54.840 0.057 0.000 0.901 145 L CB -0.084 41.987 42.059 0.021 0.000 1.098 145 L HN 0.103 nan 8.230 nan 0.000 0.456 146 S N -1.475 114.262 115.700 0.061 0.000 2.550 146 S HA 0.290 4.759 4.470 -0.002 0.000 0.270 146 S C -0.371 174.173 174.600 -0.093 0.000 1.145 146 S CA -0.639 57.567 58.200 0.010 0.000 0.852 146 S CB 1.791 64.967 63.200 -0.039 0.000 1.119 146 S HN 0.062 nan 8.310 nan 0.000 0.465 147 D N 0.628 120.921 120.400 -0.180 0.000 2.389 147 D HA 0.129 4.768 4.640 -0.002 0.000 0.206 147 D C -0.302 175.724 176.300 -0.456 0.000 1.055 147 D CA 0.460 54.274 54.000 -0.311 0.000 0.856 147 D CB 0.115 40.677 40.800 -0.395 0.000 0.957 147 D HN 0.528 nan 8.370 nan 0.000 0.509 148 H N 1.465 120.485 119.070 -0.083 0.000 2.628 148 H HA 0.258 4.813 4.556 -0.002 0.000 0.250 148 H C -0.272 174.984 175.328 -0.121 0.000 1.442 148 H CA -0.084 55.910 56.048 -0.089 0.000 1.282 148 H CB -0.163 29.538 29.762 -0.102 0.000 1.487 148 H HN 0.029 nan 8.280 nan 0.000 0.544 149 E N 2.262 122.452 120.200 -0.018 0.000 1.775 149 E HA 0.081 4.430 4.350 -0.002 0.000 0.266 149 E C 0.343 176.999 176.600 0.093 0.000 1.191 149 E CA -0.216 56.164 56.400 -0.035 0.000 1.048 149 E CB 0.292 30.011 29.700 0.032 0.000 1.081 149 E HN 0.537 nan 8.360 nan 0.000 0.434 150 T N -2.776 111.813 114.554 0.058 0.000 2.907 150 T HA 0.139 4.488 4.350 -0.002 0.000 0.290 150 T C 1.003 175.817 174.700 0.190 0.000 1.066 150 T CA -0.847 61.333 62.100 0.135 0.000 1.012 150 T CB 1.464 70.373 68.868 0.068 0.000 1.184 150 T HN 0.424 nan 8.240 nan 0.000 0.522 151 H N 0.203 119.356 119.070 0.138 0.000 2.390 151 H HA -0.154 4.401 4.556 -0.002 0.000 0.298 151 H C 1.798 177.173 175.328 0.078 0.000 1.106 151 H CA 2.469 58.594 56.048 0.129 0.000 1.297 151 H CB 0.116 29.907 29.762 0.047 0.000 1.375 151 H HN 0.819 nan 8.280 nan 0.000 0.509 152 Q N -0.179 119.605 119.800 -0.027 0.000 2.170 152 Q HA -0.104 4.235 4.340 -0.002 0.000 0.203 152 Q C 1.874 177.754 176.000 -0.200 0.000 0.976 152 Q CA 1.782 57.521 55.803 -0.106 0.000 0.858 152 Q CB 0.244 28.945 28.738 -0.061 0.000 0.907 152 Q HN 0.471 nan 8.270 nan 0.000 0.433 153 T N -0.193 114.229 114.554 -0.221 0.000 2.668 153 T HA -0.151 4.198 4.350 -0.002 0.000 0.262 153 T C 1.362 175.887 174.700 -0.291 0.000 1.045 153 T CA 1.382 63.263 62.100 -0.365 0.000 1.152 153 T CB -0.657 67.958 68.868 -0.421 0.000 0.864 153 T HN 0.329 nan 8.240 nan 0.000 0.419 154 Y N 1.587 121.780 120.300 -0.178 0.000 2.102 154 Y HA -0.212 4.337 4.550 -0.002 0.000 0.280 154 Y C 2.479 178.279 175.900 -0.167 0.000 1.178 154 Y CA 1.468 59.481 58.100 -0.144 0.000 1.146 154 Y CB -0.710 37.655 38.460 -0.158 0.000 0.968 154 Y HN 0.275 nan 8.280 nan 0.000 0.504 155 D N -0.826 119.483 120.400 -0.151 0.000 2.144 155 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 155 D C 2.093 178.358 176.300 -0.058 0.000 0.984 155 D CA 1.117 55.016 54.000 -0.169 0.000 0.834 155 D CB -0.065 40.529 40.800 -0.343 0.000 0.955 155 D HN 0.112 nan 8.370 nan 0.000 0.465 156 V N 0.287 120.165 119.914 -0.060 0.000 2.488 156 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 156 V C 2.408 178.575 176.094 0.122 0.000 1.046 156 V CA 1.418 63.729 62.300 0.018 0.000 1.053 156 V CB -0.561 31.256 31.823 -0.010 0.000 0.679 156 V HN 0.296 nan 8.190 nan 0.000 0.458 157 A N 0.468 123.391 122.820 0.171 0.000 1.865 157 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 157 A C 2.403 180.031 177.584 0.073 0.000 1.191 157 A CA 2.307 54.451 52.037 0.179 0.000 0.623 157 A CB -0.657 18.431 19.000 0.146 0.000 0.826 157 A HN 0.479 nan 8.150 nan 0.000 0.444 158 R N -0.495 120.051 120.500 0.076 0.000 2.083 158 R HA -0.190 4.149 4.340 -0.002 0.000 0.237 158 R C 2.446 178.785 176.300 0.064 0.000 1.137 158 R CA 1.948 58.099 56.100 0.086 0.000 0.951 158 R CB -0.334 30.042 30.300 0.128 0.000 0.851 158 R HN 0.552 nan 8.270 nan 0.000 0.434 159 R N 0.239 120.766 120.500 0.046 0.000 2.115 159 R HA -0.133 4.206 4.340 -0.002 0.000 0.230 159 R C 2.338 178.658 176.300 0.033 0.000 1.111 159 R CA 1.257 57.373 56.100 0.027 0.000 0.976 159 R CB -0.249 30.058 30.300 0.010 0.000 0.870 159 R HN 0.280 nan 8.270 nan 0.000 0.445 160 L N 0.152 121.401 121.223 0.042 0.000 2.005 160 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 160 L C 2.162 179.043 176.870 0.019 0.000 1.072 160 L CA 2.338 57.204 54.840 0.043 0.000 0.744 160 L CB -1.058 41.019 42.059 0.029 0.000 0.895 160 L HN 0.234 nan 8.230 nan 0.000 0.433 161 G N -1.047 107.743 108.800 -0.017 0.000 2.440 161 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 161 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 161 G C 1.408 176.300 174.900 -0.014 0.000 1.154 161 G CA 0.850 45.919 45.100 -0.052 0.000 0.767 161 G HN 0.563 nan 8.290 nan 0.000 0.552 162 E N 0.256 120.461 120.200 0.009 0.000 2.153 162 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 162 E C 2.646 179.274 176.600 0.047 0.000 0.988 162 E CA 1.007 57.424 56.400 0.029 0.000 0.811 162 E CB -0.132 29.593 29.700 0.042 0.000 0.746 162 E HN 0.436 nan 8.360 nan 0.000 0.466 163 S N 0.752 116.482 115.700 0.050 0.000 2.368 163 S HA -0.076 4.393 4.470 -0.002 0.000 0.224 163 S C 2.008 176.692 174.600 0.140 0.000 1.029 163 S CA 0.634 58.883 58.200 0.082 0.000 0.988 163 S CB -0.100 63.163 63.200 0.104 0.000 0.838 163 S HN 0.158 nan 8.310 nan 0.000 0.462 164 L N 1.195 122.508 121.223 0.150 0.000 2.201 164 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 164 L C 2.772 179.826 176.870 0.307 0.000 1.105 164 L CA 1.119 56.129 54.840 0.283 0.000 0.775 164 L CB -0.544 41.575 42.059 0.100 0.000 0.913 164 L HN 0.353 nan 8.230 nan 0.000 0.440 165 Q N 0.596 120.488 119.800 0.152 0.000 2.167 165 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 165 Q C 2.018 178.075 176.000 0.096 0.000 0.970 165 Q CA 1.511 57.382 55.803 0.113 0.000 0.855 165 Q CB -0.250 28.504 28.738 0.027 0.000 0.911 165 Q HN 0.340 nan 8.270 nan 0.000 0.438 166 L N -0.201 121.081 121.223 0.099 0.000 2.056 166 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 166 L C 1.992 178.863 176.870 0.003 0.000 1.078 166 L CA 1.561 56.435 54.840 0.058 0.000 0.749 166 L CB -0.548 41.564 42.059 0.088 0.000 0.901 166 L HN 0.353 nan 8.230 nan 0.000 0.433 167 I N -0.513 120.087 120.570 0.049 0.000 2.252 167 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 167 I C 2.407 178.468 176.117 -0.093 0.000 1.102 167 I CA 1.301 62.575 61.300 -0.043 0.000 1.385 167 I CB -0.519 37.473 38.000 -0.012 0.000 1.064 167 I HN 0.444 nan 8.210 nan 0.000 0.414 168 N N 1.809 120.522 118.700 0.022 0.000 2.036 168 N HA -0.237 4.502 4.740 -0.002 0.000 0.195 168 N C 1.994 177.496 175.510 -0.013 0.000 1.037 168 N CA 1.850 54.919 53.050 0.032 0.000 0.855 168 N CB -0.161 38.456 38.487 0.217 0.000 1.033 168 N HN 0.311 nan 8.380 nan 0.000 0.423 169 I N 1.019 121.563 120.570 -0.044 0.000 2.208 169 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 169 I C 2.101 178.185 176.117 -0.055 0.000 1.097 169 I CA 0.875 62.113 61.300 -0.104 0.000 1.363 169 I CB -0.134 37.768 38.000 -0.163 0.000 1.051 169 I HN 0.188 nan 8.210 nan 0.000 0.413 170 L N -0.069 121.128 121.223 -0.043 0.000 2.291 170 L HA -0.139 4.199 4.340 -0.002 0.000 0.214 170 L C 2.612 179.692 176.870 0.350 0.000 1.120 170 L CA 0.767 55.651 54.840 0.073 0.000 0.799 170 L CB -0.470 41.401 42.059 -0.313 0.000 0.925 170 L HN 0.228 nan 8.230 nan 0.000 0.446 171 R N -0.034 120.562 120.500 0.160 0.000 2.112 171 R HA -0.066 4.273 4.340 -0.002 0.000 0.216 171 R C 0.706 177.096 176.300 0.150 0.000 1.080 171 R CA 0.979 57.170 56.100 0.153 0.000 0.996 171 R CB 0.250 30.549 30.300 -0.001 0.000 0.902 171 R HN 0.255 nan 8.270 nan 0.000 0.449 172 D N 0.741 121.206 120.400 0.109 0.000 2.342 172 D HA 0.020 4.659 4.640 -0.002 0.000 0.221 172 D C 1.660 178.026 176.300 0.111 0.000 1.101 172 D CA 0.060 54.117 54.000 0.096 0.000 0.837 172 D CB 0.693 41.529 40.800 0.059 0.000 0.938 172 D HN 0.012 nan 8.370 nan 0.000 0.508 173 V N 1.282 121.295 119.914 0.165 0.000 2.233 173 V HA -0.299 3.820 4.120 -0.002 0.000 0.252 173 V C 2.648 178.824 176.094 0.136 0.000 1.063 173 V CA 2.404 64.803 62.300 0.166 0.000 1.032 173 V CB -1.101 30.945 31.823 0.372 0.000 0.645 173 V HN 0.330 nan 8.190 nan 0.000 0.446 174 G N 0.283 109.166 108.800 0.138 0.000 2.421 174 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.216 174 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.216 174 G C 1.458 176.380 174.900 0.036 0.000 1.171 174 G CA 1.023 46.179 45.100 0.093 0.000 0.775 174 G HN 0.768 nan 8.290 nan 0.000 0.543 175 E N 0.213 120.442 120.200 0.047 0.000 2.208 175 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 175 E C 1.436 178.016 176.600 -0.034 0.000 0.988 175 E CA 1.155 57.561 56.400 0.010 0.000 0.828 175 E CB -0.211 29.510 29.700 0.035 0.000 0.763 175 E HN 0.222 nan 8.360 nan 0.000 0.478 176 D N 0.205 120.606 120.400 0.001 0.000 2.269 176 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 176 D C 1.353 177.590 176.300 -0.106 0.000 0.963 176 D CA 0.614 54.597 54.000 -0.028 0.000 0.864 176 D CB -0.221 40.623 40.800 0.074 0.000 0.936 176 D HN 0.314 nan 8.370 nan 0.000 0.505 177 F N 1.657 121.472 119.950 -0.226 0.000 2.234 177 F HA -0.053 4.473 4.527 -0.002 0.000 0.296 177 F C 1.966 177.563 175.800 -0.339 0.000 1.089 177 F CA 0.916 58.731 58.000 -0.309 0.000 1.343 177 F CB 0.219 38.975 39.000 -0.407 0.000 1.040 177 F HN -0.148 nan 8.300 nan 0.000 0.498 178 E N -0.018 119.856 120.200 -0.542 0.000 2.209 178 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 178 E C 0.992 177.353 176.600 -0.399 0.000 0.993 178 E CA 0.913 57.004 56.400 -0.514 0.000 0.819 178 E CB -0.347 29.210 29.700 -0.238 0.000 0.745 178 E HN 0.476 nan 8.360 nan 0.000 0.477 179 N N 0.743 119.252 118.700 -0.319 0.000 2.322 179 N HA -0.008 4.731 4.740 -0.002 0.000 0.194 179 N C -0.642 174.680 175.510 -0.313 0.000 1.126 179 N CA 0.236 53.131 53.050 -0.258 0.000 0.845 179 N CB 0.544 38.920 38.487 -0.185 0.000 0.976 179 N HN 0.153 nan 8.380 nan 0.000 0.475 180 E N 0.263 120.216 120.200 -0.411 0.000 2.358 180 E HA -0.169 4.180 4.350 -0.002 0.000 0.246 180 E C -0.847 175.519 176.600 -0.390 0.000 1.127 180 E CA 0.492 56.669 56.400 -0.372 0.000 0.726 180 E CB -0.453 29.090 29.700 -0.263 0.000 1.272 180 E HN 0.170 nan 8.360 nan 0.000 0.390 181 R N 0.255 120.479 120.500 -0.459 0.000 2.574 181 R HA 0.577 4.916 4.340 -0.002 0.000 0.288 181 R C -0.525 175.463 176.300 -0.521 0.000 1.004 181 R CA -0.651 54.955 56.100 -0.824 0.000 0.895 181 R CB 1.296 30.976 30.300 -1.033 0.000 1.191 181 R HN 0.094 nan 8.270 nan 0.000 0.444 182 I N 3.280 123.557 120.570 -0.488 0.000 2.439 182 I HA 0.243 4.412 4.170 -0.002 0.000 0.285 182 I C -0.011 175.878 176.117 -0.379 0.000 1.021 182 I CA -0.497 60.661 61.300 -0.237 0.000 1.091 182 I CB 1.571 39.583 38.000 0.020 0.000 1.242 182 I HN 0.581 nan 8.210 nan 0.000 0.439 183 Y N 4.325 124.490 120.300 -0.225 0.000 2.500 183 Y HA 0.211 4.760 4.550 -0.002 0.000 0.270 183 Y C 0.768 176.658 175.900 -0.016 0.000 1.134 183 Y CA -0.060 57.946 58.100 -0.156 0.000 1.293 183 Y CB 0.002 38.368 38.460 -0.157 0.000 1.063 183 Y HN 0.311 nan 8.280 nan 0.000 0.534 184 F N 0.723 120.774 119.950 0.167 0.000 2.496 184 F HA 0.120 4.646 4.527 -0.002 0.000 0.344 184 F C 1.158 177.088 175.800 0.217 0.000 1.155 184 F CA -1.134 56.961 58.000 0.159 0.000 1.302 184 F CB 0.223 39.355 39.000 0.220 0.000 1.159 184 F HN -0.196 nan 8.300 nan 0.000 0.595 185 S N 1.495 117.475 115.700 0.468 0.000 2.632 185 S HA 0.321 4.790 4.470 -0.002 0.000 0.271 185 S C 0.775 175.519 174.600 0.240 0.000 1.260 185 S CA -0.861 57.532 58.200 0.322 0.000 1.010 185 S CB 1.377 64.727 63.200 0.251 0.000 0.965 185 S HN 0.625 nan 8.310 nan 0.000 0.534 186 K N 0.384 120.883 120.400 0.165 0.000 2.097 186 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 186 K C 2.283 178.942 176.600 0.098 0.000 1.050 186 K CA 1.062 57.419 56.287 0.116 0.000 0.938 186 K CB -0.264 32.281 32.500 0.076 0.000 0.718 186 K HN 0.633 nan 8.250 nan 0.000 0.442 187 Q N 1.583 121.438 119.800 0.091 0.000 2.002 187 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 187 Q C 2.149 178.186 176.000 0.061 0.000 0.988 187 Q CA 1.746 57.585 55.803 0.060 0.000 0.843 187 Q CB -0.061 28.707 28.738 0.050 0.000 0.908 187 Q HN 0.043 nan 8.270 nan 0.000 0.420 188 R N -0.058 120.500 120.500 0.095 0.000 2.148 188 R HA -0.049 4.290 4.340 -0.002 0.000 0.227 188 R C 2.162 178.543 176.300 0.134 0.000 1.103 188 R CA 0.533 56.685 56.100 0.086 0.000 0.983 188 R CB -0.523 29.821 30.300 0.073 0.000 0.874 188 R HN 0.250 nan 8.270 nan 0.000 0.451 189 L N 1.008 122.318 121.223 0.145 0.000 2.072 189 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 189 L C 1.983 178.918 176.870 0.109 0.000 1.079 189 L CA 1.916 56.840 54.840 0.140 0.000 0.752 189 L CB -0.674 41.488 42.059 0.171 0.000 0.906 189 L HN 0.271 nan 8.230 nan 0.000 0.436 190 K N -1.059 119.387 120.400 0.076 0.000 2.001 190 K HA -0.255 4.064 4.320 -0.002 0.000 0.208 190 K C 2.042 178.639 176.600 -0.004 0.000 1.048 190 K CA 1.686 57.995 56.287 0.037 0.000 0.932 190 K CB -0.761 31.753 32.500 0.022 0.000 0.715 190 K HN 0.359 nan 8.250 nan 0.000 0.437 191 Q N -0.162 119.622 119.800 -0.026 0.000 2.197 191 Q HA -0.187 4.152 4.340 -0.002 0.000 0.207 191 Q C 0.866 176.694 176.000 -0.287 0.000 0.984 191 Q CA 1.645 57.356 55.803 -0.153 0.000 0.869 191 Q CB -0.039 28.589 28.738 -0.183 0.000 0.906 191 Q HN 0.597 nan 8.270 nan 0.000 0.426 192 Y N 0.153 120.362 120.300 -0.152 0.000 2.458 192 Y HA 0.168 4.717 4.550 -0.002 0.000 0.256 192 Y C -0.373 175.452 175.900 -0.126 0.000 1.159 192 Y CA -0.004 57.987 58.100 -0.182 0.000 1.261 192 Y CB 0.705 39.061 38.460 -0.173 0.000 1.119 192 Y HN 0.118 nan 8.280 nan 0.000 0.524 193 E N 0.200 120.423 120.200 0.039 0.000 2.252 193 E HA -0.150 4.199 4.350 -0.002 0.000 0.199 193 E C -1.412 175.298 176.600 0.183 0.000 1.352 193 E CA 0.093 56.547 56.400 0.092 0.000 0.682 193 E CB -1.329 28.427 29.700 0.093 0.000 1.142 193 E HN 0.042 nan 8.360 nan 0.000 0.367 194 V N 0.900 120.906 119.914 0.154 0.000 2.789 194 V HA 0.460 4.579 4.120 -0.002 0.000 0.311 194 V C -0.151 176.010 176.094 0.111 0.000 1.073 194 V CA -0.764 61.631 62.300 0.159 0.000 0.921 194 V CB 2.170 34.115 31.823 0.203 0.000 1.009 194 V HN 0.324 nan 8.190 nan 0.000 0.426 195 D N 3.375 123.816 120.400 0.069 0.000 2.505 195 D HA 0.319 4.958 4.640 -0.002 0.000 0.250 195 D C 0.634 176.905 176.300 -0.049 0.000 1.164 195 D CA -0.459 53.556 54.000 0.025 0.000 0.870 195 D CB 1.776 42.584 40.800 0.013 0.000 1.160 195 D HN 0.268 nan 8.370 nan 0.000 0.549 196 I N 2.976 123.498 120.570 -0.081 0.000 2.315 196 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 196 I C 2.485 178.234 176.117 -0.614 0.000 1.117 196 I CA 0.857 62.001 61.300 -0.260 0.000 1.404 196 I CB -1.461 36.440 38.000 -0.165 0.000 1.071 196 I HN 0.480 nan 8.210 nan 0.000 0.419 197 A N 0.649 123.070 122.820 -0.665 0.000 1.892 197 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 197 A C 2.384 179.837 177.584 -0.219 0.000 1.188 197 A CA 1.977 53.606 52.037 -0.680 0.000 0.631 197 A CB -0.641 18.317 19.000 -0.070 0.000 0.822 197 A HN 0.431 nan 8.150 nan 0.000 0.447 198 E N 0.016 120.141 120.200 -0.125 0.000 2.017 198 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 198 E C 2.115 178.674 176.600 -0.068 0.000 0.997 198 E CA 1.746 58.114 56.400 -0.052 0.000 0.804 198 E CB -0.419 29.261 29.700 -0.034 0.000 0.757 198 E HN 0.292 nan 8.360 nan 0.000 0.448 199 V N 1.159 120.999 119.914 -0.122 0.000 2.568 199 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 199 V C 2.277 178.298 176.094 -0.123 0.000 1.072 199 V CA 1.948 64.151 62.300 -0.162 0.000 1.084 199 V CB -0.783 30.838 31.823 -0.336 0.000 0.676 199 V HN 0.344 nan 8.190 nan 0.000 0.469 200 Y N 0.692 120.838 120.300 -0.256 0.000 2.163 200 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 200 Y C 2.677 178.633 175.900 0.095 0.000 1.136 200 Y CA 2.244 60.264 58.100 -0.133 0.000 1.147 200 Y CB -0.245 38.059 38.460 -0.261 0.000 0.987 200 Y HN 0.258 nan 8.280 nan 0.000 0.509 201 Q N -0.296 119.509 119.800 0.008 0.000 2.083 201 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 201 Q C 0.957 176.910 176.000 -0.078 0.000 0.969 201 Q CA 1.601 57.377 55.803 -0.046 0.000 0.838 201 Q CB -0.004 28.758 28.738 0.040 0.000 0.900 201 Q HN 0.457 nan 8.270 nan 0.000 0.436 202 N N -0.485 118.183 118.700 -0.053 0.000 2.236 202 N HA 0.176 4.915 4.740 -0.002 0.000 0.196 202 N C 0.093 175.574 175.510 -0.048 0.000 1.114 202 N CA 0.894 53.913 53.050 -0.052 0.000 0.859 202 N CB 1.319 39.783 38.487 -0.039 0.000 0.982 202 N HN 0.328 nan 8.380 nan 0.000 0.493 203 G N 0.163 108.938 108.800 -0.043 0.000 2.710 203 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.668 203 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.668 203 G C -0.465 174.418 174.900 -0.029 0.000 1.320 203 G CA -0.340 44.749 45.100 -0.018 0.000 0.860 203 G HN 0.165 nan 8.290 nan 0.000 0.538 204 V N 0.950 120.873 119.914 0.015 0.000 3.441 204 V HA 0.667 4.786 4.120 -0.002 0.000 0.300 204 V C 0.698 176.825 176.094 0.054 0.000 1.091 204 V CA 1.054 63.393 62.300 0.065 0.000 1.099 204 V CB 1.335 33.265 31.823 0.179 0.000 1.138 204 V HN 2.144 nan 8.190 nan 0.000 0.471 205 N N 0.927 119.679 118.700 0.086 0.000 3.364 205 N HA 0.394 5.133 4.740 -0.002 0.000 0.294 205 N C -0.309 175.231 175.510 0.050 0.000 1.562 205 N CA -0.535 52.533 53.050 0.030 0.000 0.862 205 N CB 0.445 38.914 38.487 -0.029 0.000 1.691 205 N HN 0.354 nan 8.380 nan 0.000 0.572 206 N N -1.176 117.537 118.700 0.021 0.000 2.422 206 N HA 0.026 4.765 4.740 -0.002 0.000 0.181 206 N C 0.562 176.187 175.510 0.191 0.000 1.080 206 N CA 0.556 53.651 53.050 0.076 0.000 0.893 206 N CB -0.274 38.260 38.487 0.079 0.000 0.973 206 N HN 0.549 nan 8.380 nan 0.000 0.456 207 H N -1.087 118.023 119.070 0.067 0.000 2.372 207 H HA -0.071 4.484 4.556 -0.002 0.000 0.301 207 H C 1.578 176.956 175.328 0.082 0.000 1.065 207 H CA 0.699 56.807 56.048 0.099 0.000 1.364 207 H CB 0.127 29.951 29.762 0.104 0.000 1.406 207 H HN 0.130 nan 8.280 nan 0.000 0.521 208 Y N 1.946 122.303 120.300 0.095 0.000 2.114 208 Y HA -0.232 4.316 4.550 -0.002 0.000 0.284 208 Y C 2.255 178.096 175.900 -0.098 0.000 1.143 208 Y CA 1.292 59.385 58.100 -0.011 0.000 1.135 208 Y CB -0.603 37.850 38.460 -0.012 0.000 0.980 208 Y HN 0.069 nan 8.280 nan 0.000 0.499 209 I N 0.266 120.641 120.570 -0.324 0.000 2.194 209 I HA -0.368 3.801 4.170 -0.002 0.000 0.246 209 I C 1.933 177.852 176.117 -0.330 0.000 1.093 209 I CA 1.868 62.806 61.300 -0.603 0.000 1.355 209 I CB -0.527 37.182 38.000 -0.485 0.000 1.046 209 I HN 0.306 nan 8.210 nan 0.000 0.413 210 D N 0.568 120.885 120.400 -0.139 0.000 2.178 210 D HA -0.136 4.503 4.640 -0.002 0.000 0.202 210 D C 2.056 178.162 176.300 -0.324 0.000 0.974 210 D CA 0.994 54.960 54.000 -0.057 0.000 0.841 210 D CB -0.016 40.878 40.800 0.157 0.000 0.953 210 D HN 0.224 nan 8.370 nan 0.000 0.478 211 L N -0.158 120.742 121.223 -0.539 0.000 1.988 211 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 211 L C 2.187 178.765 176.870 -0.486 0.000 1.071 211 L CA 1.641 55.928 54.840 -0.921 0.000 0.744 211 L CB -1.017 40.638 42.059 -0.674 0.000 0.893 211 L HN 0.115 nan 8.230 nan 0.000 0.433 212 W N 0.665 121.589 121.300 -0.627 0.000 2.321 212 W HA -0.213 4.446 4.660 -0.002 0.000 0.306 212 W C 2.316 178.760 176.519 -0.126 0.000 1.217 212 W CA 1.808 58.947 57.345 -0.344 0.000 1.257 212 W CB 0.140 29.246 29.460 -0.589 0.000 1.145 212 W HN 0.176 nan 8.180 nan 0.000 0.509 213 E N -0.848 119.494 120.200 0.238 0.000 2.274 213 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 213 E C 1.630 178.243 176.600 0.022 0.000 0.996 213 E CA 1.159 57.698 56.400 0.232 0.000 0.840 213 E CB -0.821 29.006 29.700 0.213 0.000 0.772 213 E HN 0.586 nan 8.360 nan 0.000 0.491 214 Y N -0.187 119.991 120.300 -0.204 0.000 2.242 214 Y HA -0.260 4.289 4.550 -0.002 0.000 0.291 214 Y C 1.686 177.441 175.900 -0.243 0.000 1.137 214 Y CA 1.494 59.427 58.100 -0.279 0.000 1.181 214 Y CB -0.162 37.961 38.460 -0.561 0.000 0.989 214 Y HN -0.034 nan 8.280 nan 0.000 0.527 215 Y N -0.571 119.588 120.300 -0.235 0.000 2.365 215 Y HA 0.078 4.627 4.550 -0.002 0.000 0.293 215 Y C 2.515 178.241 175.900 -0.290 0.000 1.119 215 Y CA 0.746 58.710 58.100 -0.226 0.000 1.203 215 Y CB -0.814 37.611 38.460 -0.059 0.000 1.026 215 Y HN 0.224 nan 8.280 nan 0.000 0.549 216 A N -0.137 122.537 122.820 -0.243 0.000 1.968 216 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 216 A C 2.394 179.908 177.584 -0.116 0.000 1.169 216 A CA 1.419 53.280 52.037 -0.293 0.000 0.638 216 A CB -0.976 17.762 19.000 -0.436 0.000 0.812 216 A HN 0.346 nan 8.150 nan 0.000 0.446 217 A N -0.127 122.626 122.820 -0.111 0.000 1.930 217 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 217 A C 2.060 179.584 177.584 -0.099 0.000 1.175 217 A CA 1.407 53.395 52.037 -0.082 0.000 0.627 217 A CB -0.511 18.430 19.000 -0.099 0.000 0.815 217 A HN 0.469 nan 8.150 nan 0.000 0.443 218 I N -0.365 120.110 120.570 -0.159 0.000 2.252 218 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 218 I C 2.926 179.018 176.117 -0.042 0.000 1.102 218 I CA 1.040 62.273 61.300 -0.113 0.000 1.385 218 I CB -0.180 37.772 38.000 -0.080 0.000 1.064 218 I HN 0.343 nan 8.210 nan 0.000 0.414 219 A N 0.256 123.067 122.820 -0.015 0.000 1.898 219 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 219 A C 2.191 179.824 177.584 0.082 0.000 1.181 219 A CA 1.607 53.659 52.037 0.025 0.000 0.620 219 A CB -0.542 18.462 19.000 0.007 0.000 0.819 219 A HN 0.446 nan 8.150 nan 0.000 0.442 220 E N -0.382 119.856 120.200 0.062 0.000 2.072 220 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 220 E C 2.088 178.800 176.600 0.187 0.000 0.985 220 E CA 1.064 57.543 56.400 0.132 0.000 0.801 220 E CB -0.144 29.603 29.700 0.078 0.000 0.750 220 E HN 0.446 nan 8.360 nan 0.000 0.452 221 K N 1.470 121.923 120.400 0.090 0.000 2.026 221 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 221 K C 1.473 178.109 176.600 0.060 0.000 1.048 221 K CA 1.537 57.861 56.287 0.062 0.000 0.929 221 K CB -0.224 32.283 32.500 0.011 0.000 0.713 221 K HN 0.041 nan 8.250 nan 0.000 0.439 222 D N -0.015 120.416 120.400 0.051 0.000 2.178 222 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 222 D C 1.740 178.086 176.300 0.076 0.000 0.980 222 D CA 0.696 54.718 54.000 0.036 0.000 0.842 222 D CB -0.240 40.563 40.800 0.005 0.000 0.948 222 D HN 0.224 nan 8.370 nan 0.000 0.472 223 F N 2.266 122.224 119.950 0.014 0.000 2.075 223 F HA -0.126 4.399 4.527 -0.002 0.000 0.297 223 F C 2.288 178.110 175.800 0.036 0.000 1.113 223 F CA 1.400 59.421 58.000 0.035 0.000 1.218 223 F CB -0.161 38.869 39.000 0.049 0.000 0.984 223 F HN -0.244 nan 8.300 nan 0.000 0.472 224 R N 0.235 120.651 120.500 -0.140 0.000 2.127 224 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 224 R C 1.778 177.967 176.300 -0.185 0.000 1.134 224 R CA 1.569 57.532 56.100 -0.229 0.000 0.975 224 R CB -0.606 29.693 30.300 -0.002 0.000 0.865 224 R HN 0.357 nan 8.270 nan 0.000 0.447 225 D N -0.023 120.314 120.400 -0.104 0.000 2.117 225 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 225 D C 1.911 178.154 176.300 -0.095 0.000 0.982 225 D CA 1.198 55.152 54.000 -0.077 0.000 0.828 225 D CB -0.266 40.509 40.800 -0.042 0.000 0.967 225 D HN 0.158 nan 8.370 nan 0.000 0.464 226 V N -0.495 119.351 119.914 -0.112 0.000 2.667 226 V HA -0.120 3.999 4.120 -0.002 0.000 0.252 226 V C 1.766 177.789 176.094 -0.118 0.000 1.065 226 V CA 1.014 63.270 62.300 -0.074 0.000 1.083 226 V CB -0.382 31.435 31.823 -0.011 0.000 0.692 226 V HN 0.028 nan 8.190 nan 0.000 0.468 227 M N 0.477 119.906 119.600 -0.285 0.000 2.557 227 M HA 0.000 4.479 4.480 -0.002 0.000 0.259 227 M C 1.370 177.599 176.300 -0.118 0.000 1.086 227 M CA 1.079 56.220 55.300 -0.264 0.000 1.096 227 M CB -1.058 31.235 32.600 -0.511 0.000 1.424 227 M HN 0.470 nan 8.290 nan 0.000 0.488 228 D N -0.097 120.243 120.400 -0.100 0.000 2.333 228 D HA -0.004 4.635 4.640 -0.002 0.000 0.208 228 D C 1.107 177.381 176.300 -0.042 0.000 0.984 228 D CA 0.636 54.601 54.000 -0.059 0.000 0.873 228 D CB 0.170 40.937 40.800 -0.055 0.000 0.935 228 D HN 0.474 nan 8.370 nan 0.000 0.521 229 Q N 0.082 119.859 119.800 -0.038 0.000 2.175 229 Q HA 0.208 4.547 4.340 -0.002 0.000 0.225 229 Q C 1.320 177.316 176.000 -0.007 0.000 0.837 229 Q CA -0.263 55.516 55.803 -0.041 0.000 1.032 229 Q CB 0.913 29.613 28.738 -0.062 0.000 1.137 229 Q HN 0.066 nan 8.270 nan 0.000 0.483 230 I N 1.178 121.782 120.570 0.058 0.000 2.502 230 I HA -0.285 3.884 4.170 -0.002 0.000 0.258 230 I C 1.490 177.715 176.117 0.180 0.000 1.172 230 I CA 1.551 62.964 61.300 0.189 0.000 1.430 230 I CB 0.196 38.313 38.000 0.196 0.000 1.086 230 I HN 0.035 nan 8.210 nan 0.000 0.440 231 K N -0.369 120.063 120.400 0.053 0.000 2.555 231 K HA -0.034 4.285 4.320 -0.002 0.000 0.193 231 K C 1.846 178.409 176.600 -0.062 0.000 1.032 231 K CA 1.037 57.337 56.287 0.023 0.000 1.004 231 K CB -0.109 32.383 32.500 -0.014 0.000 0.804 231 K HN 0.472 nan 8.250 nan 0.000 0.496 232 V N -1.505 118.278 119.914 -0.218 0.000 2.970 232 V HA -0.031 4.088 4.120 -0.002 0.000 0.260 232 V C 0.797 176.615 176.094 -0.460 0.000 1.100 232 V CA 0.694 62.764 62.300 -0.383 0.000 1.122 232 V CB -0.758 30.716 31.823 -0.581 0.000 0.721 232 V HN -0.099 nan 8.190 nan 0.000 0.483 233 F N 1.849 121.805 119.950 0.010 0.000 2.368 233 F HA 0.609 5.135 4.527 -0.002 0.000 0.315 233 F C 1.310 177.127 175.800 0.027 0.000 1.145 233 F CA -0.298 57.704 58.000 0.003 0.000 1.095 233 F CB 0.799 39.796 39.000 -0.005 0.000 1.286 233 F HN 0.122 nan 8.300 nan 0.000 0.530 234 S N 0.679 116.505 115.700 0.210 0.000 2.584 234 S HA 0.066 4.535 4.470 -0.002 0.000 0.270 234 S C 0.962 175.642 174.600 0.133 0.000 1.346 234 S CA -0.558 57.710 58.200 0.113 0.000 1.018 234 S CB 0.445 63.682 63.200 0.062 0.000 0.899 234 S HN 0.587 nan 8.310 nan 0.000 0.542 235 I N 1.254 121.886 120.570 0.103 0.000 2.394 235 I HA -0.039 4.130 4.170 -0.002 0.000 0.251 235 I C 2.083 178.274 176.117 0.123 0.000 1.136 235 I CA 1.520 62.896 61.300 0.126 0.000 1.425 235 I CB -0.546 37.509 38.000 0.090 0.000 1.079 235 I HN 0.813 nan 8.210 nan 0.000 0.425 236 E N 0.214 120.458 120.200 0.075 0.000 2.208 236 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 236 E C 2.130 178.750 176.600 0.033 0.000 0.988 236 E CA 1.086 57.516 56.400 0.050 0.000 0.828 236 E CB -0.318 29.393 29.700 0.018 0.000 0.763 236 E HN 0.554 nan 8.360 nan 0.000 0.478 237 A N 0.402 123.248 122.820 0.042 0.000 1.984 237 A HA -0.091 4.228 4.320 -0.002 0.000 0.214 237 A C 1.927 179.496 177.584 -0.024 0.000 1.173 237 A CA 0.512 52.549 52.037 0.001 0.000 0.673 237 A CB -0.167 18.841 19.000 0.013 0.000 0.830 237 A HN 0.113 nan 8.150 nan 0.000 0.453 238 Q N 0.034 119.880 119.800 0.076 0.000 2.096 238 Q HA -0.182 4.157 4.340 -0.002 0.000 0.208 238 Q C -0.567 175.327 176.000 -0.177 0.000 0.993 238 Q CA 2.187 58.042 55.803 0.087 0.000 0.862 238 Q CB -1.095 27.843 28.738 0.333 0.000 0.915 238 Q HN 0.565 nan 8.270 nan 0.000 0.416 239 P HA -0.116 nan 4.420 nan 0.000 0.219 239 P C 0.976 178.203 177.300 -0.121 0.000 1.150 239 P CA 1.069 63.870 63.100 -0.497 0.000 0.814 239 P CB 0.030 31.472 31.700 -0.430 0.000 0.787 240 I N 0.008 120.494 120.570 -0.140 0.000 2.202 240 I HA -0.177 3.992 4.170 -0.002 0.000 0.242 240 I C 2.669 178.579 176.117 -0.345 0.000 1.091 240 I CA 1.235 62.366 61.300 -0.282 0.000 1.368 240 I CB -1.031 36.784 38.000 -0.309 0.000 1.058 240 I HN -0.195 nan 8.210 nan 0.000 0.410 241 I N 0.175 120.565 120.570 -0.299 0.000 2.264 241 I HA -0.331 3.838 4.170 -0.002 0.000 0.248 241 I C 2.510 178.519 176.117 -0.179 0.000 1.111 241 I CA 1.702 62.813 61.300 -0.315 0.000 1.382 241 I CB -0.386 37.364 38.000 -0.418 0.000 1.060 241 I HN 0.371 nan 8.210 nan 0.000 0.418 242 E N 1.099 121.233 120.200 -0.111 0.000 2.107 242 E HA -0.244 4.105 4.350 -0.002 0.000 0.191 242 E C 2.205 178.834 176.600 0.049 0.000 0.982 242 E CA 0.819 57.224 56.400 0.008 0.000 0.809 242 E CB 0.005 29.698 29.700 -0.011 0.000 0.756 242 E HN 0.338 nan 8.360 nan 0.000 0.459 243 L N 0.805 122.018 121.223 -0.017 0.000 2.056 243 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 243 L C 2.279 179.152 176.870 0.006 0.000 1.078 243 L CA 2.118 56.968 54.840 0.017 0.000 0.749 243 L CB -0.779 41.235 42.059 -0.076 0.000 0.901 243 L HN 0.195 nan 8.230 nan 0.000 0.433 244 A N -0.172 122.588 122.820 -0.100 0.000 1.873 244 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 244 A C 2.476 180.171 177.584 0.186 0.000 1.193 244 A CA 2.387 54.434 52.037 0.016 0.000 0.629 244 A CB -1.395 17.418 19.000 -0.312 0.000 0.826 244 A HN 0.615 nan 8.150 nan 0.000 0.447 245 A N -0.554 122.347 122.820 0.135 0.000 1.851 245 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 245 A C 2.229 179.926 177.584 0.188 0.000 1.195 245 A CA 1.750 53.942 52.037 0.259 0.000 0.622 245 A CB -0.559 18.727 19.000 0.477 0.000 0.831 245 A HN 0.525 nan 8.150 nan 0.000 0.444 246 R N -0.756 119.851 120.500 0.177 0.000 2.159 246 R HA -0.071 4.268 4.340 -0.002 0.000 0.237 246 R C 1.893 178.216 176.300 0.039 0.000 1.131 246 R CA 1.358 57.482 56.100 0.041 0.000 0.982 246 R CB -0.459 29.915 30.300 0.125 0.000 0.868 246 R HN 0.630 nan 8.270 nan 0.000 0.453 247 I N -0.949 119.688 120.570 0.111 0.000 2.252 247 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 247 I C 1.680 177.899 176.117 0.171 0.000 1.102 247 I CA 1.372 62.733 61.300 0.101 0.000 1.385 247 I CB -0.163 37.884 38.000 0.079 0.000 1.064 247 I HN 0.233 nan 8.210 nan 0.000 0.414 248 Y N -0.025 120.283 120.300 0.014 0.000 2.314 248 Y HA -0.149 4.400 4.550 -0.002 0.000 0.293 248 Y C 2.462 178.324 175.900 -0.064 0.000 1.129 248 Y CA 0.267 58.377 58.100 0.018 0.000 1.201 248 Y CB 0.315 38.865 38.460 0.150 0.000 0.999 248 Y HN 0.058 nan 8.280 nan 0.000 0.541 249 I N 0.121 120.652 120.570 -0.065 0.000 2.493 249 I HA -0.227 3.942 4.170 -0.002 0.000 0.254 249 I C 2.164 178.213 176.117 -0.113 0.000 1.160 249 I CA 1.318 62.482 61.300 -0.227 0.000 1.445 249 I CB -0.808 36.859 38.000 -0.554 0.000 1.086 249 I HN 0.275 nan 8.210 nan 0.000 0.433 250 E N 1.426 121.584 120.200 -0.070 0.000 2.072 250 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 250 E C 2.051 178.613 176.600 -0.063 0.000 0.985 250 E CA 1.100 57.467 56.400 -0.055 0.000 0.801 250 E CB -0.298 29.377 29.700 -0.041 0.000 0.750 250 E HN 0.329 nan 8.360 nan 0.000 0.452 251 I N 0.213 120.738 120.570 -0.076 0.000 2.335 251 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 251 I C 2.123 178.224 176.117 -0.027 0.000 1.129 251 I CA 0.868 62.108 61.300 -0.100 0.000 1.402 251 I CB -0.152 37.709 38.000 -0.231 0.000 1.069 251 I HN 0.167 nan 8.210 nan 0.000 0.424 252 L N -0.521 120.710 121.223 0.014 0.000 2.056 252 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 252 L C 2.016 178.965 176.870 0.133 0.000 1.078 252 L CA 1.178 56.124 54.840 0.178 0.000 0.749 252 L CB -0.659 41.487 42.059 0.145 0.000 0.901 252 L HN 0.192 nan 8.230 nan 0.000 0.433 253 D N -0.307 120.110 120.400 0.027 0.000 2.178 253 D HA -0.154 4.485 4.640 -0.002 0.000 0.202 253 D C 2.209 178.458 176.300 -0.085 0.000 0.974 253 D CA 0.805 54.791 54.000 -0.023 0.000 0.841 253 D CB 0.081 40.861 40.800 -0.034 0.000 0.953 253 D HN 0.200 nan 8.370 nan 0.000 0.478 254 E N 0.075 120.222 120.200 -0.088 0.000 2.152 254 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 254 E C 2.336 178.844 176.600 -0.153 0.000 0.983 254 E CA 0.250 56.571 56.400 -0.132 0.000 0.818 254 E CB -0.014 29.598 29.700 -0.146 0.000 0.758 254 E HN 0.177 nan 8.360 nan 0.000 0.467 255 V N 1.081 120.928 119.914 -0.112 0.000 2.358 255 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 255 V C 2.396 178.155 176.094 -0.558 0.000 1.047 255 V CA 1.616 63.798 62.300 -0.197 0.000 1.035 255 V CB -0.455 31.376 31.823 0.013 0.000 0.658 255 V HN 0.146 nan 8.190 nan 0.000 0.452 256 R N -0.162 119.982 120.500 -0.594 0.000 2.096 256 R HA -0.246 4.093 4.340 -0.002 0.000 0.240 256 R C 2.464 178.419 176.300 -0.575 0.000 1.139 256 R CA 2.006 57.600 56.100 -0.843 0.000 0.952 256 R CB -0.399 29.673 30.300 -0.381 0.000 0.854 256 R HN 0.557 nan 8.270 nan 0.000 0.436 257 Q N -0.228 119.374 119.800 -0.330 0.000 2.226 257 Q HA -0.071 4.268 4.340 -0.002 0.000 0.204 257 Q C 1.139 177.015 176.000 -0.207 0.000 0.975 257 Q CA 1.367 57.036 55.803 -0.222 0.000 0.866 257 Q CB 0.137 28.776 28.738 -0.164 0.000 0.915 257 Q HN 0.379 nan 8.270 nan 0.000 0.440 258 A N 0.405 123.083 122.820 -0.236 0.000 2.379 258 A HA 0.078 4.397 4.320 -0.002 0.000 0.236 258 A C 0.368 177.848 177.584 -0.173 0.000 1.272 258 A CA 0.333 52.274 52.037 -0.161 0.000 0.886 258 A CB -0.164 18.764 19.000 -0.120 0.000 0.962 258 A HN 0.610 nan 8.150 nan 0.000 0.504 259 N N -1.042 117.482 118.700 -0.294 0.000 2.740 259 N HA -0.293 4.446 4.740 -0.002 0.000 0.248 259 N C -0.458 174.987 175.510 -0.108 0.000 1.062 259 N CA 1.123 54.023 53.050 -0.249 0.000 0.704 259 N CB -2.421 36.033 38.487 -0.054 0.000 0.968 259 N HN 0.657 nan 8.380 nan 0.000 0.547 260 Y N -3.614 116.571 120.300 -0.192 0.000 4.079 260 Y HA -0.325 4.224 4.550 -0.002 0.000 0.223 260 Y C 1.221 177.105 175.900 -0.027 0.000 1.155 260 Y CA 1.164 59.132 58.100 -0.220 0.000 1.805 260 Y CB -2.508 35.787 38.460 -0.274 0.000 1.571 260 Y HN 0.439 nan 8.280 nan 0.000 0.654 261 T N 0.179 114.778 114.554 0.074 0.000 2.946 261 T HA 0.173 4.522 4.350 -0.002 0.000 0.312 261 T C 0.898 175.648 174.700 0.084 0.000 1.066 261 T CA 0.084 62.239 62.100 0.091 0.000 1.138 261 T CB 0.426 69.338 68.868 0.072 0.000 1.014 261 T HN 0.312 nan 8.240 nan 0.000 0.544 262 L N 4.506 125.726 121.223 -0.005 0.000 2.607 262 L HA 0.284 4.623 4.340 -0.002 0.000 0.228 262 L C 1.617 178.306 176.870 -0.301 0.000 1.123 262 L CA 0.531 55.314 54.840 -0.094 0.000 0.890 262 L CB -0.066 41.936 42.059 -0.095 0.000 1.103 262 L HN 0.736 nan 8.230 nan 0.000 0.468 263 H N -1.051 118.101 119.070 0.137 0.000 2.528 263 H HA 0.406 4.961 4.556 -0.002 0.000 0.282 263 H C 0.014 175.402 175.328 0.100 0.000 1.097 263 H CA 0.071 56.192 56.048 0.122 0.000 1.121 263 H CB 1.106 30.883 29.762 0.025 0.000 1.590 263 H HN 0.294 nan 8.280 nan 0.000 0.553 264 E N 1.005 121.284 120.200 0.131 0.000 2.412 264 E HA 0.261 4.610 4.350 -0.002 0.000 0.279 264 E C -1.093 175.570 176.600 0.106 0.000 0.984 264 E CA -0.795 55.676 56.400 0.119 0.000 0.788 264 E CB 2.877 32.639 29.700 0.104 0.000 1.277 264 E HN 0.115 nan 8.360 nan 0.000 0.455 265 R N 2.770 123.340 120.500 0.117 0.000 2.272 265 R HA 0.290 4.629 4.340 -0.002 0.000 0.323 265 R C -0.280 176.116 176.300 0.160 0.000 1.002 265 R CA -0.458 55.714 56.100 0.121 0.000 0.900 265 R CB 0.511 30.877 30.300 0.110 0.000 1.151 265 R HN 0.337 nan 8.270 nan 0.000 0.507 266 V N 2.701 122.676 119.914 0.102 0.000 2.811 266 V HA 0.477 4.596 4.120 -0.002 0.000 0.302 266 V C -0.215 175.945 176.094 0.111 0.000 1.063 266 V CA -0.239 62.091 62.300 0.049 0.000 1.088 266 V CB 0.222 32.012 31.823 -0.054 0.000 0.982 266 V HN 0.618 nan 8.190 nan 0.000 0.485 267 F N 1.862 121.789 119.950 -0.038 0.000 2.675 267 F HA 0.922 5.448 4.527 -0.002 0.000 0.324 267 F C -0.746 175.018 175.800 -0.059 0.000 1.106 267 F CA -1.455 56.515 58.000 -0.050 0.000 0.970 267 F CB 1.528 40.502 39.000 -0.043 0.000 1.385 267 F HN 0.412 nan 8.300 nan 0.000 0.489 268 V N 0.991 120.950 119.914 0.074 0.000 2.483 268 V HA 0.341 4.460 4.120 -0.002 0.000 0.295 268 V C -0.389 175.773 176.094 0.114 0.000 1.035 268 V CA -0.698 61.573 62.300 -0.048 0.000 0.896 268 V CB 1.358 33.156 31.823 -0.041 0.000 0.986 268 V HN 0.794 nan 8.190 nan 0.000 0.447 269 E N 2.508 122.705 120.200 -0.003 0.000 2.354 269 E HA 0.166 4.515 4.350 -0.002 0.000 0.269 269 E C 1.002 177.579 176.600 -0.039 0.000 1.036 269 E CA -0.163 56.289 56.400 0.087 0.000 0.876 269 E CB 0.938 30.655 29.700 0.029 0.000 1.009 269 E HN 0.589 nan 8.360 nan 0.000 0.416 270 K N 2.896 123.260 120.400 -0.060 0.000 2.074 270 K HA -0.288 4.031 4.320 -0.002 0.000 0.209 270 K C 1.908 178.351 176.600 -0.262 0.000 1.048 270 K CA 1.464 57.615 56.287 -0.227 0.000 0.926 270 K CB 0.078 32.494 32.500 -0.141 0.000 0.713 270 K HN 0.237 nan 8.250 nan 0.000 0.444 271 R N 1.674 122.104 120.500 -0.117 0.000 2.083 271 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 271 R C 2.035 178.287 176.300 -0.079 0.000 1.137 271 R CA 2.099 58.154 56.100 -0.074 0.000 0.951 271 R CB -0.542 29.738 30.300 -0.033 0.000 0.851 271 R HN 0.072 nan 8.270 nan 0.000 0.434 272 K N 0.740 121.091 120.400 -0.081 0.000 2.147 272 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 272 K C 1.621 178.176 176.600 -0.076 0.000 1.049 272 K CA 1.771 58.019 56.287 -0.065 0.000 0.936 272 K CB -0.048 32.410 32.500 -0.070 0.000 0.722 272 K HN 0.237 nan 8.250 nan 0.000 0.446 273 K N -0.259 120.034 120.400 -0.178 0.000 2.097 273 K HA -0.032 4.287 4.320 -0.002 0.000 0.205 273 K C 2.113 178.661 176.600 -0.088 0.000 1.050 273 K CA 1.189 57.346 56.287 -0.217 0.000 0.938 273 K CB -0.218 31.952 32.500 -0.550 0.000 0.718 273 K HN 0.241 nan 8.250 nan 0.000 0.442 274 A N 1.827 124.573 122.820 -0.123 0.000 1.969 274 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 274 A C 2.055 179.758 177.584 0.198 0.000 1.169 274 A CA 1.587 53.715 52.037 0.152 0.000 0.635 274 A CB -0.286 18.792 19.000 0.131 0.000 0.810 274 A HN 0.231 nan 8.150 nan 0.000 0.445 275 K N -0.084 120.376 120.400 0.100 0.000 2.001 275 K HA -0.026 4.293 4.320 -0.002 0.000 0.208 275 K C 1.819 178.517 176.600 0.164 0.000 1.048 275 K CA 1.308 57.666 56.287 0.117 0.000 0.932 275 K CB -0.391 32.139 32.500 0.051 0.000 0.715 275 K HN 0.411 nan 8.250 nan 0.000 0.437 276 L N 0.223 121.523 121.223 0.129 0.000 2.013 276 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 276 L C 2.435 179.438 176.870 0.222 0.000 1.073 276 L CA 1.708 56.633 54.840 0.142 0.000 0.753 276 L CB -0.557 41.567 42.059 0.108 0.000 0.890 276 L HN 0.260 nan 8.230 nan 0.000 0.432 277 F N -0.086 119.911 119.950 0.079 0.000 2.126 277 F HA -0.345 4.181 4.527 -0.002 0.000 0.299 277 F C 2.728 178.561 175.800 0.056 0.000 1.096 277 F CA 1.638 59.680 58.000 0.071 0.000 1.255 277 F CB -0.047 39.033 39.000 0.133 0.000 0.997 277 F HN 0.164 nan 8.300 nan 0.000 0.479 278 H N 0.310 119.399 119.070 0.031 0.000 2.387 278 H HA -0.157 4.398 4.556 -0.002 0.000 0.299 278 H C 1.997 177.283 175.328 -0.069 0.000 1.090 278 H CA 2.305 58.305 56.048 -0.080 0.000 1.332 278 H CB -0.124 29.637 29.762 -0.002 0.000 1.386 278 H HN 0.424 nan 8.280 nan 0.000 0.516 279 E N 0.051 120.233 120.200 -0.031 0.000 2.046 279 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 279 E C 2.396 178.958 176.600 -0.063 0.000 0.982 279 E CA 1.199 57.578 56.400 -0.036 0.000 0.800 279 E CB -0.024 29.713 29.700 0.063 0.000 0.756 279 E HN 0.521 nan 8.360 nan 0.000 0.449 280 I N 2.247 122.799 120.570 -0.030 0.000 2.151 280 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 280 I C 1.957 178.045 176.117 -0.048 0.000 1.080 280 I CA 0.982 62.280 61.300 -0.004 0.000 1.339 280 I CB -0.379 37.614 38.000 -0.012 0.000 1.039 280 I HN 0.074 nan 8.210 nan 0.000 0.409 281 N N 0.319 118.856 118.700 -0.272 0.000 2.453 281 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 281 N C 1.980 177.388 175.510 -0.171 0.000 1.041 281 N CA 1.338 54.230 53.050 -0.264 0.000 0.900 281 N CB -0.276 37.895 38.487 -0.526 0.000 0.961 281 N HN 0.393 nan 8.380 nan 0.000 0.443 282 S N 2.016 117.591 115.700 -0.209 0.000 2.356 282 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 282 S C 1.418 175.985 174.600 -0.054 0.000 1.032 282 S CA 1.066 59.172 58.200 -0.156 0.000 1.005 282 S CB -0.084 63.039 63.200 -0.129 0.000 0.867 282 S HN 0.514 nan 8.310 nan 0.000 0.449 283 K N -0.850 119.553 120.400 0.005 0.000 2.520 283 K HA 0.289 4.608 4.320 -0.002 0.000 0.205 283 K C -0.380 176.206 176.600 -0.022 0.000 1.035 283 K CA -0.435 55.854 56.287 0.004 0.000 1.188 283 K CB -0.170 32.344 32.500 0.023 0.000 0.894 283 K HN 0.429 nan 8.250 nan 0.000 0.497 284 Y N 0.000 120.250 120.300 -0.083 0.000 2.660 284 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 284 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 284 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758