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 2vta_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.194 0.000 0.988 1 M CB 0.000 32.277 32.600 -0.539 0.000 1.302 2 E N 0.610 120.800 120.200 -0.017 0.000 2.401 2 E HA 0.069 4.418 4.350 -0.002 0.000 0.199 2 E C 1.066 177.622 176.600 -0.073 0.000 1.023 2 E CA 0.910 57.288 56.400 -0.035 0.000 0.859 2 E CB -0.242 29.436 29.700 -0.035 0.000 0.780 2 E HN 0.495 nan 8.360 nan 0.000 0.523 3 N N -0.423 118.207 118.700 -0.117 0.000 2.322 3 N HA 0.069 4.807 4.740 -0.002 0.000 0.194 3 N C -0.688 174.436 175.510 -0.643 0.000 1.126 3 N CA 0.246 53.059 53.050 -0.395 0.000 0.845 3 N CB 0.474 38.623 38.487 -0.563 0.000 0.976 3 N HN 0.066 nan 8.380 nan 0.000 0.475 4 F N 0.719 120.599 119.950 -0.116 0.000 2.565 4 F HA 0.258 4.784 4.527 -0.002 0.000 0.313 4 F C -0.260 175.470 175.800 -0.116 0.000 1.091 4 F CA -1.203 56.727 58.000 -0.117 0.000 0.915 4 F CB 1.615 40.526 39.000 -0.147 0.000 1.208 4 F HN -0.147 nan 8.300 nan 0.000 0.453 5 Q N 2.116 121.962 119.800 0.077 0.000 2.347 5 Q HA 0.442 4.781 4.340 -0.002 0.000 0.262 5 Q C -1.243 174.763 176.000 0.011 0.000 0.980 5 Q CA -1.029 54.783 55.803 0.015 0.000 0.867 5 Q CB 1.540 30.272 28.738 -0.010 0.000 1.242 5 Q HN 0.469 nan 8.270 nan 0.000 0.453 6 K N 2.222 122.597 120.400 -0.042 0.000 2.395 6 K HA -0.021 4.298 4.320 -0.002 0.000 0.283 6 K C 0.656 177.261 176.600 0.007 0.000 1.068 6 K CA 0.036 56.289 56.287 -0.055 0.000 1.039 6 K CB 1.130 33.499 32.500 -0.219 0.000 0.924 6 K HN 0.663 nan 8.250 nan 0.000 0.468 7 V N 2.395 122.329 119.914 0.033 0.000 2.992 7 V HA 0.004 4.122 4.120 -0.002 0.000 0.250 7 V C 0.256 176.392 176.094 0.070 0.000 1.090 7 V CA 1.281 63.598 62.300 0.029 0.000 1.101 7 V CB -0.317 31.498 31.823 -0.013 0.000 0.743 7 V HN 0.962 nan 8.190 nan 0.000 0.468 8 E N -0.311 119.966 120.200 0.129 0.000 2.403 8 E HA 0.260 4.609 4.350 -0.002 0.000 0.280 8 E C -1.340 175.368 176.600 0.180 0.000 1.101 8 E CA -0.926 55.563 56.400 0.149 0.000 0.856 8 E CB 0.787 30.537 29.700 0.083 0.000 1.303 8 E HN 0.100 nan 8.360 nan 0.000 0.441 9 K N 2.108 122.545 120.400 0.062 0.000 2.310 9 K HA 0.260 4.578 4.320 -0.002 0.000 0.290 9 K C 0.659 177.204 176.600 -0.092 0.000 1.077 9 K CA -0.219 55.954 56.287 -0.191 0.000 0.922 9 K CB 0.282 32.649 32.500 -0.222 0.000 1.057 9 K HN 0.525 nan 8.250 nan 0.000 0.479 10 I N 1.610 122.135 120.570 -0.075 0.000 3.578 10 I HA 0.225 4.394 4.170 -0.002 0.000 0.295 10 I C 0.966 177.055 176.117 -0.048 0.000 1.280 10 I CA -0.257 61.043 61.300 -0.001 0.000 1.347 10 I CB -0.085 37.971 38.000 0.092 0.000 1.051 10 I HN 0.729 nan 8.210 nan 0.000 0.460 11 G N 1.203 109.935 108.800 -0.113 0.000 2.359 11 G HA2 0.215 4.174 3.960 -0.002 0.000 0.293 11 G HA3 0.215 4.174 3.960 -0.002 0.000 0.293 11 G C -1.696 173.135 174.900 -0.115 0.000 1.300 11 G CA -0.797 44.245 45.100 -0.096 0.000 0.888 11 G HN 0.170 nan 8.290 nan 0.000 0.541 12 E N -0.439 119.715 120.200 -0.078 0.000 2.302 12 E HA 0.524 4.873 4.350 -0.002 0.000 0.263 12 E C 0.360 176.932 176.600 -0.045 0.000 0.897 12 E CA -0.505 55.857 56.400 -0.063 0.000 0.809 12 E CB 1.942 31.603 29.700 -0.065 0.000 1.270 12 E HN 0.815 nan 8.360 nan 0.000 0.410 13 G N 0.559 109.346 108.800 -0.021 0.000 2.531 13 G HA2 0.168 4.127 3.960 -0.002 0.000 0.281 13 G HA3 0.168 4.127 3.960 -0.002 0.000 0.281 13 G C 1.003 175.863 174.900 -0.066 0.000 1.382 13 G CA -0.088 44.995 45.100 -0.028 0.000 1.045 13 G HN 0.464 nan 8.290 nan 0.000 0.533 14 T N -2.143 112.324 114.554 -0.146 0.000 2.904 14 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 14 T C 1.919 176.490 174.700 -0.215 0.000 1.059 14 T CA 1.240 63.205 62.100 -0.226 0.000 1.137 14 T CB -0.324 68.329 68.868 -0.357 0.000 0.879 14 T HN 0.340 nan 8.240 nan 0.000 0.467 15 Y N 2.496 122.771 120.300 -0.041 0.000 2.184 15 Y HA 0.397 4.946 4.550 -0.003 0.000 0.290 15 Y C 1.918 177.761 175.900 -0.096 0.000 1.129 15 Y CA 0.419 58.464 58.100 -0.092 0.000 1.144 15 Y CB -0.654 37.779 38.460 -0.045 0.000 0.995 15 Y HN 0.574 nan 8.280 nan 0.000 0.513 16 G N -1.738 107.127 108.800 0.110 0.000 2.335 16 G HA2 0.369 4.327 3.960 -0.002 0.000 0.291 16 G HA3 0.369 4.327 3.960 -0.002 0.000 0.291 16 G C -1.920 173.009 174.900 0.049 0.000 1.261 16 G CA -0.673 44.460 45.100 0.055 0.000 0.871 16 G HN -0.171 nan 8.290 nan 0.000 0.491 17 V N 0.269 120.215 119.914 0.054 0.000 2.567 17 V HA 0.567 4.686 4.120 -0.002 0.000 0.289 17 V C 0.270 176.364 176.094 -0.001 0.000 1.049 17 V CA -0.532 61.752 62.300 -0.026 0.000 0.969 17 V CB 1.366 33.146 31.823 -0.072 0.000 0.995 17 V HN 0.615 nan 8.190 nan 0.000 0.471 18 V N 4.849 124.698 119.914 -0.110 0.000 2.472 18 V HA 0.488 4.606 4.120 -0.002 0.000 0.290 18 V C -0.939 175.050 176.094 -0.175 0.000 1.037 18 V CA -0.690 61.601 62.300 -0.016 0.000 0.908 18 V CB 1.183 33.032 31.823 0.042 0.000 0.985 18 V HN 0.727 nan 8.190 nan 0.000 0.454 19 Y N 2.169 122.516 120.300 0.079 0.000 2.409 19 Y HA 0.452 5.000 4.550 -0.002 0.000 0.343 19 Y C 0.285 176.215 175.900 0.051 0.000 0.973 19 Y CA -0.821 57.311 58.100 0.053 0.000 1.064 19 Y CB 1.871 40.343 38.460 0.021 0.000 1.207 19 Y HN 0.511 nan 8.280 nan 0.000 0.452 20 K N 2.338 122.850 120.400 0.186 0.000 2.350 20 K HA 0.725 5.044 4.320 -0.002 0.000 0.279 20 K C -0.998 175.602 176.600 -0.000 0.000 1.027 20 K CA -0.042 56.254 56.287 0.015 0.000 0.969 20 K CB 0.384 32.813 32.500 -0.119 0.000 0.954 20 K HN 0.825 nan 8.250 nan 0.000 0.474 21 A N 4.138 126.920 122.820 -0.065 0.000 2.594 21 A HA 0.462 4.780 4.320 -0.002 0.000 0.295 21 A C -1.474 176.131 177.584 0.035 0.000 1.071 21 A CA -0.867 51.171 52.037 0.002 0.000 0.685 21 A CB 1.507 20.509 19.000 0.002 0.000 1.285 21 A HN 0.817 nan 8.150 nan 0.000 0.405 22 R N 1.758 122.308 120.500 0.083 0.000 2.393 22 R HA 0.247 4.585 4.340 -0.002 0.000 0.315 22 R C -0.749 175.600 176.300 0.083 0.000 0.952 22 R CA -0.652 55.486 56.100 0.063 0.000 0.842 22 R CB 0.808 31.103 30.300 -0.008 0.000 1.163 22 R HN 0.812 nan 8.270 nan 0.000 0.450 23 N N 4.241 122.967 118.700 0.042 0.000 2.412 23 N HA -0.064 4.674 4.740 -0.002 0.000 0.279 23 N C 0.284 175.657 175.510 -0.228 0.000 1.287 23 N CA 0.614 53.511 53.050 -0.256 0.000 0.948 23 N CB 0.697 39.064 38.487 -0.200 0.000 1.255 23 N HN 0.650 nan 8.380 nan 0.000 0.485 24 K N 2.415 122.656 120.400 -0.264 0.000 2.163 24 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 24 K C 1.605 178.115 176.600 -0.150 0.000 1.048 24 K CA 1.910 58.092 56.287 -0.175 0.000 0.928 24 K CB -0.023 32.371 32.500 -0.175 0.000 0.716 24 K HN 0.617 nan 8.250 nan 0.000 0.459 25 L N -1.702 119.409 121.223 -0.187 0.000 2.115 25 L HA 0.016 4.354 4.340 -0.002 0.000 0.200 25 L C 2.642 179.452 176.870 -0.100 0.000 1.094 25 L CA 1.335 56.095 54.840 -0.132 0.000 0.769 25 L CB -1.686 40.292 42.059 -0.135 0.000 0.931 25 L HN 0.040 nan 8.230 nan 0.000 0.455 26 T N -2.395 112.096 114.554 -0.105 0.000 2.867 26 T HA 0.092 4.441 4.350 -0.002 0.000 0.268 26 T C 1.686 176.358 174.700 -0.047 0.000 1.057 26 T CA 1.070 63.132 62.100 -0.064 0.000 1.136 26 T CB -0.612 68.226 68.868 -0.050 0.000 0.874 26 T HN 0.847 nan 8.240 nan 0.000 0.466 27 G N 2.061 110.827 108.800 -0.058 0.000 2.162 27 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 27 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 27 G C -0.104 174.788 174.900 -0.014 0.000 0.976 27 G CA 0.375 45.453 45.100 -0.037 0.000 0.655 27 G HN 1.154 nan 8.290 nan 0.000 0.533 28 E N 0.048 120.247 120.200 -0.001 0.000 2.415 28 E HA 0.396 4.744 4.350 -0.002 0.000 0.263 28 E C 0.579 177.202 176.600 0.038 0.000 0.995 28 E CA -0.259 56.157 56.400 0.028 0.000 0.915 28 E CB 1.555 31.282 29.700 0.046 0.000 0.951 28 E HN 1.092 nan 8.360 nan 0.000 0.449 29 V N 2.840 122.758 119.914 0.008 0.000 2.481 29 V HA 0.626 4.745 4.120 -0.002 0.000 0.286 29 V C -0.056 176.031 176.094 -0.012 0.000 1.042 29 V CA -0.164 62.098 62.300 -0.063 0.000 0.928 29 V CB 0.957 32.653 31.823 -0.211 0.000 0.986 29 V HN 0.713 nan 8.190 nan 0.000 0.462 30 V N 2.192 122.099 119.914 -0.011 0.000 3.181 30 V HA 1.030 5.149 4.120 -0.002 0.000 0.308 30 V C -0.057 176.122 176.094 0.141 0.000 1.214 30 V CA -0.539 61.834 62.300 0.121 0.000 1.053 30 V CB 1.364 33.251 31.823 0.108 0.000 1.069 30 V HN 1.770 nan 8.190 nan 0.000 0.441 31 A N 1.874 124.858 122.820 0.274 0.000 2.288 31 A HA 0.853 5.172 4.320 -0.002 0.000 0.320 31 A C -0.996 176.698 177.584 0.183 0.000 1.217 31 A CA -0.523 51.692 52.037 0.296 0.000 0.840 31 A CB 1.072 20.298 19.000 0.377 0.000 1.179 31 A HN 1.333 nan 8.150 nan 0.000 0.504 32 L N 2.319 123.614 121.223 0.120 0.000 2.280 32 L HA 0.473 4.812 4.340 -0.002 0.000 0.287 32 L C 0.059 177.049 176.870 0.200 0.000 1.023 32 L CA -0.100 54.758 54.840 0.031 0.000 0.819 32 L CB 1.098 43.088 42.059 -0.116 0.000 1.212 32 L HN 0.669 nan 8.230 nan 0.000 0.420 33 K N 4.778 125.308 120.400 0.217 0.000 2.263 33 K HA 0.374 4.692 4.320 -0.002 0.000 0.272 33 K C -0.710 176.026 176.600 0.228 0.000 1.033 33 K CA -0.547 55.891 56.287 0.252 0.000 0.884 33 K CB 0.627 33.315 32.500 0.313 0.000 1.107 33 K HN 0.499 nan 8.250 nan 0.000 0.460 34 K N 4.934 125.477 120.400 0.239 0.000 2.316 34 K HA 0.227 4.545 4.320 -0.002 0.000 0.289 34 K C -0.170 176.413 176.600 -0.028 0.000 1.070 34 K CA -0.464 55.867 56.287 0.074 0.000 0.928 34 K CB 0.678 33.285 32.500 0.178 0.000 1.039 34 K HN 0.411 nan 8.250 nan 0.000 0.480 35 I N 5.040 125.518 120.570 -0.155 0.000 2.352 35 I HA 0.264 4.432 4.170 -0.002 0.000 0.290 35 I C 0.492 176.492 176.117 -0.196 0.000 1.036 35 I CA 0.021 61.215 61.300 -0.176 0.000 1.336 35 I CB 0.174 38.012 38.000 -0.270 0.000 1.407 35 I HN 0.669 nan 8.210 nan 0.000 0.497 47 T N 1.501 116.047 114.554 -0.012 0.000 2.746 47 T HA 0.208 4.557 4.350 -0.002 0.000 0.267 47 T C 2.039 176.699 174.700 -0.067 0.000 1.039 47 T CA 1.678 63.760 62.100 -0.030 0.000 1.142 47 T CB -1.047 67.809 68.868 -0.020 0.000 0.866 47 T HN 0.962 nan 8.240 nan 0.000 0.444 48 A N 1.874 124.651 122.820 -0.071 0.000 1.933 48 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 48 A C 2.430 179.926 177.584 -0.145 0.000 1.175 48 A CA 1.361 53.303 52.037 -0.158 0.000 0.628 48 A CB -0.748 18.237 19.000 -0.024 0.000 0.814 48 A HN 0.500 nan 8.150 nan 0.000 0.444 49 I N -0.184 120.331 120.570 -0.091 0.000 2.127 49 I HA -0.242 3.927 4.170 -0.002 0.000 0.241 49 I C 2.582 178.662 176.117 -0.063 0.000 1.075 49 I CA 1.683 62.934 61.300 -0.082 0.000 1.334 49 I CB -1.353 36.608 38.000 -0.065 0.000 1.040 49 I HN 0.377 nan 8.210 nan 0.000 0.405 50 R N 0.480 120.950 120.500 -0.050 0.000 2.105 50 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 50 R C 2.099 178.367 176.300 -0.053 0.000 1.135 50 R CA 1.126 57.202 56.100 -0.039 0.000 0.967 50 R CB -0.148 30.136 30.300 -0.026 0.000 0.861 50 R HN 0.487 nan 8.270 nan 0.000 0.442 51 E N 0.701 120.848 120.200 -0.088 0.000 2.072 51 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 51 E C 2.106 178.645 176.600 -0.101 0.000 0.982 51 E CA 0.950 57.289 56.400 -0.103 0.000 0.803 51 E CB -0.146 29.454 29.700 -0.166 0.000 0.755 51 E HN 0.400 nan 8.360 nan 0.000 0.453 52 I N 1.304 121.797 120.570 -0.128 0.000 2.454 52 I HA -0.187 3.981 4.170 -0.002 0.000 0.254 52 I C 2.068 178.156 176.117 -0.048 0.000 1.156 52 I CA 0.791 62.031 61.300 -0.100 0.000 1.433 52 I CB -0.085 37.850 38.000 -0.107 0.000 1.082 52 I HN -0.072 nan 8.210 nan 0.000 0.432 53 S N 0.390 116.066 115.700 -0.040 0.000 2.496 53 S HA 0.123 4.592 4.470 -0.002 0.000 0.224 53 S C 1.846 176.441 174.600 -0.009 0.000 0.996 53 S CA 0.516 58.705 58.200 -0.019 0.000 0.927 53 S CB 0.032 63.224 63.200 -0.013 0.000 0.774 53 S HN 0.355 nan 8.310 nan 0.000 0.524 54 L N 0.832 122.048 121.223 -0.012 0.000 2.313 54 L HA 0.100 4.439 4.340 -0.002 0.000 0.214 54 L C 1.786 178.660 176.870 0.008 0.000 1.119 54 L CA 0.677 55.517 54.840 -0.001 0.000 0.809 54 L CB -0.393 41.665 42.059 -0.003 0.000 0.933 54 L HN 0.302 nan 8.230 nan 0.000 0.449 55 L N -0.289 120.941 121.223 0.011 0.000 2.217 55 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 55 L C 2.454 179.352 176.870 0.046 0.000 1.107 55 L CA 0.878 55.742 54.840 0.041 0.000 0.783 55 L CB -0.409 41.684 42.059 0.058 0.000 0.919 55 L HN 0.225 nan 8.230 nan 0.000 0.442 56 K N 0.539 120.953 120.400 0.024 0.000 2.362 56 K HA -0.147 4.172 4.320 -0.002 0.000 0.200 56 K C 1.501 178.115 176.600 0.024 0.000 1.046 56 K CA 1.037 57.335 56.287 0.020 0.000 0.952 56 K CB 0.213 32.714 32.500 0.003 0.000 0.753 56 K HN 0.402 nan 8.250 nan 0.000 0.466 57 E N 0.324 120.538 120.200 0.023 0.000 2.452 57 E HA -0.031 4.318 4.350 -0.002 0.000 0.197 57 E C -0.295 176.325 176.600 0.033 0.000 1.022 57 E CA -0.113 56.301 56.400 0.024 0.000 0.890 57 E CB 0.287 30.000 29.700 0.021 0.000 0.918 57 E HN 0.107 nan 8.360 nan 0.000 0.496 58 L N 0.629 121.875 121.223 0.039 0.000 2.375 58 L HA 0.344 4.682 4.340 -0.002 0.000 0.276 58 L C -0.929 176.018 176.870 0.128 0.000 1.162 58 L CA -0.367 54.543 54.840 0.117 0.000 0.991 58 L CB -0.537 41.548 42.059 0.044 0.000 1.315 58 L HN -0.187 nan 8.230 nan 0.000 0.431 59 N N 2.458 121.181 118.700 0.039 0.000 2.421 59 N HA 0.606 5.344 4.740 -0.002 0.000 0.285 59 N C -1.106 174.169 175.510 -0.392 0.000 1.027 59 N CA -0.522 52.463 53.050 -0.109 0.000 0.918 59 N CB 0.908 39.355 38.487 -0.067 0.000 1.152 59 N HN 0.766 nan 8.380 nan 0.000 0.485 60 H N 1.213 119.984 119.070 -0.498 0.000 3.079 60 H HA 0.242 4.796 4.556 -0.002 0.000 0.356 60 H C -2.308 172.820 175.328 -0.333 0.000 1.221 60 H CA -1.512 54.160 56.048 -0.627 0.000 1.185 60 H CB 1.823 30.974 29.762 -1.018 0.000 1.882 60 H HN 0.306 nan 8.280 nan 0.000 0.543 61 P HA -0.063 nan 4.420 nan 0.000 0.221 61 P C -0.152 177.086 177.300 -0.104 0.000 1.145 61 P CA 1.316 64.249 63.100 -0.278 0.000 0.795 61 P CB 0.191 31.683 31.700 -0.347 0.000 0.775 62 N N -1.168 117.584 118.700 0.088 0.000 2.251 62 N HA 0.210 4.949 4.740 -0.002 0.000 0.217 62 N C -0.209 175.303 175.510 0.004 0.000 1.124 62 N CA -0.079 53.018 53.050 0.079 0.000 0.843 62 N CB 0.089 38.637 38.487 0.102 0.000 1.024 62 N HN 0.132 nan 8.380 nan 0.000 0.501 63 I N 0.959 121.519 120.570 -0.017 0.000 2.410 63 I HA 0.194 4.363 4.170 -0.002 0.000 0.286 63 I C -0.259 175.845 176.117 -0.021 0.000 1.009 63 I CA -1.050 60.217 61.300 -0.056 0.000 1.111 63 I CB 2.034 39.954 38.000 -0.134 0.000 1.262 63 I HN -0.220 nan 8.210 nan 0.000 0.443 64 V N 6.528 126.434 119.914 -0.014 0.000 2.555 64 V HA -0.126 3.992 4.120 -0.002 0.000 0.299 64 V C 0.805 176.966 176.094 0.113 0.000 1.012 64 V CA 0.231 62.533 62.300 0.004 0.000 1.180 64 V CB -0.269 31.497 31.823 -0.095 0.000 0.887 64 V HN 0.684 nan 8.190 nan 0.000 0.476 65 K N 5.115 125.590 120.400 0.124 0.000 2.416 65 K HA 0.169 4.488 4.320 -0.002 0.000 0.283 65 K C -0.330 176.432 176.600 0.270 0.000 1.037 65 K CA -0.750 55.624 56.287 0.145 0.000 0.995 65 K CB 0.521 33.066 32.500 0.074 0.000 0.938 65 K HN 0.530 nan 8.250 nan 0.000 0.475 66 L N 6.635 128.004 121.223 0.243 0.000 2.385 66 L HA 0.045 4.384 4.340 -0.002 0.000 0.281 66 L C 0.306 177.158 176.870 -0.030 0.000 1.106 66 L CA 0.113 54.985 54.840 0.053 0.000 0.856 66 L CB 0.451 42.528 42.059 0.031 0.000 1.186 66 L HN 0.795 nan 8.230 nan 0.000 0.453 67 L N 3.518 124.700 121.223 -0.069 0.000 2.095 67 L HA 0.250 4.589 4.340 -0.002 0.000 0.204 67 L C 0.560 177.409 176.870 -0.034 0.000 1.080 67 L CA 0.918 55.747 54.840 -0.018 0.000 0.759 67 L CB -0.787 41.283 42.059 0.019 0.000 0.914 67 L HN 0.652 nan 8.230 nan 0.000 0.439 68 D N -2.607 117.740 120.400 -0.088 0.000 2.653 68 D HA 0.434 5.072 4.640 -0.002 0.000 0.258 68 D C -1.428 174.819 176.300 -0.087 0.000 1.252 68 D CA -0.190 53.782 54.000 -0.047 0.000 0.777 68 D CB 3.108 43.920 40.800 0.021 0.000 1.339 68 D HN -0.391 nan 8.370 nan 0.000 0.422 69 V N 1.794 121.692 119.914 -0.026 0.000 2.524 69 V HA 0.440 4.559 4.120 -0.002 0.000 0.297 69 V C -0.367 175.765 176.094 0.064 0.000 1.035 69 V CA -0.532 61.761 62.300 -0.011 0.000 0.867 69 V CB 1.713 33.522 31.823 -0.022 0.000 1.004 69 V HN 0.382 nan 8.190 nan 0.000 0.426 70 I N 4.516 125.158 120.570 0.121 0.000 2.405 70 I HA 0.372 4.541 4.170 -0.002 0.000 0.280 70 I C -0.058 176.216 176.117 0.261 0.000 1.027 70 I CA -0.265 61.151 61.300 0.192 0.000 1.161 70 I CB 0.768 38.899 38.000 0.219 0.000 1.300 70 I HN 0.655 nan 8.210 nan 0.000 0.463 71 H N 6.091 125.210 119.070 0.082 0.000 2.741 71 H HA 0.459 5.013 4.556 -0.002 0.000 0.282 71 H C -1.056 174.311 175.328 0.066 0.000 1.122 71 H CA -0.136 55.946 56.048 0.056 0.000 1.293 71 H CB 0.731 30.512 29.762 0.031 0.000 1.415 71 H HN 0.473 nan 8.280 nan 0.000 0.472 72 T N 4.176 118.760 114.554 0.051 0.000 2.993 72 T HA 0.052 4.401 4.350 -0.002 0.000 0.312 72 T C -0.003 174.702 174.700 0.008 0.000 1.115 72 T CA -0.803 61.297 62.100 0.000 0.000 1.027 72 T CB 1.585 70.506 68.868 0.090 0.000 1.116 72 T HN 0.802 nan 8.240 nan 0.000 0.464 73 E N 1.687 121.863 120.200 -0.040 0.000 2.805 73 E HA -0.276 4.072 4.350 -0.002 0.000 0.266 73 E C -0.150 176.436 176.600 -0.023 0.000 1.092 73 E CA 0.555 56.944 56.400 -0.017 0.000 0.781 73 E CB -0.969 28.748 29.700 0.029 0.000 1.379 73 E HN 0.760 nan 8.360 nan 0.000 0.433 74 N N -0.759 117.888 118.700 -0.088 0.000 2.776 74 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 74 N C -0.773 174.799 175.510 0.103 0.000 1.112 74 N CA 1.912 54.961 53.050 -0.001 0.000 0.733 74 N CB -0.554 37.946 38.487 0.021 0.000 1.097 74 N HN 0.384 nan 8.380 nan 0.000 0.558 75 K N -0.276 120.173 120.400 0.081 0.000 2.258 75 K HA 0.682 5.001 4.320 -0.002 0.000 0.236 75 K C -0.640 175.943 176.600 -0.028 0.000 1.008 75 K CA -0.964 55.301 56.287 -0.037 0.000 0.869 75 K CB 1.687 34.088 32.500 -0.165 0.000 1.171 75 K HN -0.011 nan 8.250 nan 0.000 0.447 76 L N 1.934 122.995 121.223 -0.270 0.000 2.349 76 L HA 0.406 4.744 4.340 -0.002 0.000 0.278 76 L C -1.860 174.747 176.870 -0.439 0.000 0.996 76 L CA -0.350 54.356 54.840 -0.223 0.000 0.825 76 L CB 0.821 42.782 42.059 -0.164 0.000 1.243 76 L HN 0.442 nan 8.230 nan 0.000 0.412 77 Y N 5.124 125.428 120.300 0.007 0.000 2.364 77 Y HA 0.624 5.173 4.550 -0.002 0.000 0.340 77 Y C -0.540 175.305 175.900 -0.093 0.000 0.975 77 Y CA -0.773 57.302 58.100 -0.041 0.000 1.089 77 Y CB 1.789 40.210 38.460 -0.066 0.000 1.192 77 Y HN 0.357 nan 8.280 nan 0.000 0.454 78 L N 4.387 125.617 121.223 0.012 0.000 2.313 78 L HA 0.609 4.947 4.340 -0.002 0.000 0.283 78 L C -0.870 175.788 176.870 -0.353 0.000 1.013 78 L CA -1.188 53.509 54.840 -0.238 0.000 0.816 78 L CB 1.359 43.225 42.059 -0.321 0.000 1.236 78 L HN 0.294 nan 8.230 nan 0.000 0.419 79 V N 3.153 122.826 119.914 -0.400 0.000 2.348 79 V HA 0.379 4.498 4.120 -0.002 0.000 0.270 79 V C -0.252 175.615 176.094 -0.379 0.000 1.037 79 V CA -0.260 61.855 62.300 -0.309 0.000 0.872 79 V CB 0.582 32.299 31.823 -0.176 0.000 1.002 79 V HN 0.369 nan 8.190 nan 0.000 0.464 80 F N 1.646 121.617 119.950 0.036 0.000 2.470 80 F HA 0.420 4.945 4.527 -0.003 0.000 0.329 80 F C 0.753 176.599 175.800 0.076 0.000 1.072 80 F CA -1.141 56.890 58.000 0.052 0.000 0.989 80 F CB 1.196 40.227 39.000 0.051 0.000 1.193 80 F HN 0.585 nan 8.300 nan 0.000 0.481 81 E N 2.144 122.514 120.200 0.285 0.000 2.708 81 E HA -0.118 4.231 4.350 -0.002 0.000 0.260 81 E C -1.371 175.360 176.600 0.218 0.000 0.937 81 E CA 0.058 56.580 56.400 0.204 0.000 0.953 81 E CB 0.329 30.110 29.700 0.136 0.000 0.915 81 E HN 0.479 nan 8.360 nan 0.000 0.487 82 F N 5.263 125.239 119.950 0.043 0.000 2.420 82 F HA 0.424 4.949 4.527 -0.002 0.000 0.342 82 F C -1.346 174.421 175.800 -0.055 0.000 1.113 82 F CA -0.744 57.248 58.000 -0.013 0.000 1.059 82 F CB 0.615 39.587 39.000 -0.047 0.000 1.128 82 F HN 0.370 nan 8.300 nan 0.000 0.475 83 L N 5.800 126.476 121.223 -0.913 0.000 2.341 83 L HA 0.369 4.708 4.340 -0.002 0.000 0.267 83 L C 0.311 176.520 176.870 -1.102 0.000 1.009 83 L CA -0.489 53.929 54.840 -0.703 0.000 0.819 83 L CB 1.843 43.706 42.059 -0.328 0.000 1.323 83 L HN 0.635 nan 8.230 nan 0.000 0.425 84 H N -0.932 117.839 119.070 -0.499 0.000 2.482 84 H HA 0.187 4.741 4.556 -0.002 0.000 0.286 84 H C 0.028 175.249 175.328 -0.178 0.000 1.017 84 H CA 0.706 56.604 56.048 -0.251 0.000 1.322 84 H CB 0.417 30.173 29.762 -0.009 0.000 1.426 84 H HN 0.485 nan 8.280 nan 0.000 0.546 85 Q N 0.754 120.507 119.800 -0.079 0.000 2.421 85 Q HA 0.224 4.563 4.340 -0.002 0.000 0.280 85 Q C -1.504 174.428 176.000 -0.113 0.000 1.085 85 Q CA -1.114 54.651 55.803 -0.064 0.000 0.807 85 Q CB 2.015 30.740 28.738 -0.021 0.000 1.405 85 Q HN 0.261 nan 8.270 nan 0.000 0.419 86 D N 1.305 121.661 120.400 -0.072 0.000 2.392 86 D HA 0.121 4.760 4.640 -0.002 0.000 0.246 86 D C 0.427 176.717 176.300 -0.017 0.000 1.013 86 D CA -0.698 53.253 54.000 -0.082 0.000 0.993 86 D CB 0.890 41.641 40.800 -0.082 0.000 1.219 86 D HN 0.498 nan 8.370 nan 0.000 0.538 87 L N 0.165 121.367 121.223 -0.034 0.000 2.201 87 L HA -0.048 4.290 4.340 -0.002 0.000 0.212 87 L C 1.961 178.899 176.870 0.112 0.000 1.105 87 L CA 1.607 56.481 54.840 0.058 0.000 0.775 87 L CB -0.596 41.451 42.059 -0.020 0.000 0.913 87 L HN 0.456 nan 8.230 nan 0.000 0.440 88 K N 0.363 120.790 120.400 0.044 0.000 2.009 88 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 88 K C 1.973 178.615 176.600 0.070 0.000 1.049 88 K CA 1.992 58.309 56.287 0.050 0.000 0.929 88 K CB -0.048 32.459 32.500 0.012 0.000 0.714 88 K HN 0.488 nan 8.250 nan 0.000 0.440 89 K N -0.301 120.141 120.400 0.070 0.000 1.985 89 K HA -0.158 4.160 4.320 -0.002 0.000 0.210 89 K C 2.234 178.922 176.600 0.146 0.000 1.047 89 K CA 1.359 57.695 56.287 0.082 0.000 0.932 89 K CB -0.711 31.824 32.500 0.058 0.000 0.716 89 K HN 0.018 nan 8.250 nan 0.000 0.439 90 F N 2.424 122.371 119.950 -0.005 0.000 2.082 90 F HA -0.318 4.207 4.527 -0.003 0.000 0.298 90 F C 2.326 178.145 175.800 0.031 0.000 1.091 90 F CA 1.792 59.798 58.000 0.009 0.000 1.230 90 F CB -0.266 38.754 39.000 0.034 0.000 0.983 90 F HN -0.020 nan 8.300 nan 0.000 0.485 91 M N -0.601 119.014 119.600 0.025 0.000 2.067 91 M HA -0.224 4.255 4.480 -0.002 0.000 0.260 91 M C 1.845 178.102 176.300 -0.072 0.000 1.069 91 M CA 1.975 57.239 55.300 -0.059 0.000 1.117 91 M CB -0.736 31.891 32.600 0.045 0.000 1.334 91 M HN 0.019 nan 8.290 nan 0.000 0.407 92 D N 0.807 121.198 120.400 -0.016 0.000 2.123 92 D HA -0.110 4.528 4.640 -0.002 0.000 0.196 92 D C 1.990 178.267 176.300 -0.039 0.000 0.992 92 D CA 1.692 55.686 54.000 -0.011 0.000 0.833 92 D CB -0.287 40.523 40.800 0.016 0.000 0.954 92 D HN 0.355 nan 8.370 nan 0.000 0.455 93 A N 0.192 122.976 122.820 -0.060 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 93 A C 2.158 179.662 177.584 -0.135 0.000 1.169 93 A CA 1.391 53.381 52.037 -0.079 0.000 0.635 93 A CB -0.176 18.789 19.000 -0.059 0.000 0.810 93 A HN 0.148 nan 8.150 nan 0.000 0.446 94 S N -0.554 114.997 115.700 -0.249 0.000 2.577 94 S HA 0.382 4.850 4.470 -0.002 0.000 0.219 94 S C 1.674 176.200 174.600 -0.123 0.000 0.962 94 S CA 0.333 58.389 58.200 -0.240 0.000 0.921 94 S CB 0.200 63.122 63.200 -0.464 0.000 0.789 94 S HN 0.716 nan 8.310 nan 0.000 0.497 95 A N 1.354 124.124 122.820 -0.083 0.000 2.067 95 A HA 0.070 4.388 4.320 -0.002 0.000 0.219 95 A C 1.920 179.482 177.584 -0.037 0.000 1.158 95 A CA 0.733 52.739 52.037 -0.051 0.000 0.661 95 A CB -0.303 18.678 19.000 -0.033 0.000 0.801 95 A HN 0.440 nan 8.150 nan 0.000 0.452 96 L N -0.011 121.193 121.223 -0.032 0.000 2.068 96 L HA -0.055 4.283 4.340 -0.002 0.000 0.204 96 L C 2.547 179.402 176.870 -0.024 0.000 1.076 96 L CA 2.694 57.521 54.840 -0.022 0.000 0.753 96 L CB -1.021 41.030 42.059 -0.014 0.000 0.910 96 L HN 0.615 nan 8.230 nan 0.000 0.439 97 T N -3.704 110.834 114.554 -0.027 0.000 3.001 97 T HA 0.356 4.705 4.350 -0.002 0.000 0.251 97 T C 0.938 175.621 174.700 -0.028 0.000 1.040 97 T CA 0.414 62.499 62.100 -0.025 0.000 0.985 97 T CB 0.290 69.145 68.868 -0.022 0.000 1.011 97 T HN 0.499 nan 8.240 nan 0.000 0.509 98 G N 1.741 110.515 108.800 -0.042 0.000 2.785 98 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.685 98 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.685 98 G C -0.464 174.409 174.900 -0.045 0.000 1.480 98 G CA -0.551 44.523 45.100 -0.045 0.000 0.915 98 G HN 0.709 nan 8.290 nan 0.000 0.576 99 I N 2.586 123.129 120.570 -0.044 0.000 2.598 99 I HA 0.156 4.324 4.170 -0.002 0.000 0.284 99 I C -1.398 174.742 176.117 0.039 0.000 1.140 99 I CA -1.274 60.027 61.300 0.002 0.000 1.420 99 I CB 0.492 38.538 38.000 0.077 0.000 1.387 99 I HN 0.268 nan 8.210 nan 0.000 0.553 100 P HA -0.034 nan 4.420 nan 0.000 0.269 100 P C 0.556 177.879 177.300 0.038 0.000 1.209 100 P CA -0.345 62.772 63.100 0.030 0.000 0.776 100 P CB 0.689 32.401 31.700 0.020 0.000 0.876 101 L N 5.614 126.864 121.223 0.044 0.000 2.042 101 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 101 L C -0.991 175.900 176.870 0.035 0.000 1.076 101 L CA 2.398 57.283 54.840 0.075 0.000 0.749 101 L CB -1.938 40.169 42.059 0.080 0.000 0.893 101 L HN 0.365 nan 8.230 nan 0.000 0.432 102 P HA -0.151 nan 4.420 nan 0.000 0.220 102 P C 1.735 178.988 177.300 -0.077 0.000 1.148 102 P CA 1.084 64.149 63.100 -0.058 0.000 0.803 102 P CB -0.019 31.647 31.700 -0.057 0.000 0.782 103 L N -1.229 119.941 121.223 -0.088 0.000 2.162 103 L HA 0.054 4.392 4.340 -0.002 0.000 0.205 103 L C 2.074 178.798 176.870 -0.244 0.000 1.086 103 L CA 1.304 56.004 54.840 -0.234 0.000 0.778 103 L CB -1.032 40.886 42.059 -0.235 0.000 0.928 103 L HN -0.151 nan 8.230 nan 0.000 0.446 104 I N -0.060 120.504 120.570 -0.010 0.000 2.163 104 I HA -0.367 3.802 4.170 -0.002 0.000 0.243 104 I C 2.549 178.787 176.117 0.201 0.000 1.085 104 I CA 1.846 63.247 61.300 0.168 0.000 1.347 104 I CB -0.368 37.791 38.000 0.265 0.000 1.044 104 I HN 0.335 nan 8.210 nan 0.000 0.408 105 K N 0.473 120.959 120.400 0.143 0.000 2.057 105 K HA -0.210 4.108 4.320 -0.002 0.000 0.207 105 K C 2.350 179.074 176.600 0.206 0.000 1.049 105 K CA 1.836 58.213 56.287 0.151 0.000 0.931 105 K CB -0.124 32.289 32.500 -0.145 0.000 0.714 105 K HN 0.131 nan 8.250 nan 0.000 0.440 106 S N -0.459 115.285 115.700 0.073 0.000 2.368 106 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 106 S C 1.885 176.641 174.600 0.260 0.000 1.030 106 S CA 0.962 59.220 58.200 0.096 0.000 0.999 106 S CB -0.398 62.788 63.200 -0.023 0.000 0.844 106 S HN 0.391 nan 8.310 nan 0.000 0.459 107 Y N 1.290 121.648 120.300 0.097 0.000 2.070 107 Y HA -0.075 4.474 4.550 -0.003 0.000 0.280 107 Y C 2.400 178.336 175.900 0.061 0.000 1.148 107 Y CA 0.818 58.961 58.100 0.071 0.000 1.125 107 Y CB -1.501 37.008 38.460 0.082 0.000 0.975 107 Y HN 0.285 nan 8.280 nan 0.000 0.492 108 L N -0.619 120.759 121.223 0.258 0.000 2.021 108 L HA -0.282 4.057 4.340 -0.002 0.000 0.215 108 L C 2.330 179.241 176.870 0.069 0.000 1.074 108 L CA 1.710 56.634 54.840 0.140 0.000 0.760 108 L CB -1.190 40.912 42.059 0.071 0.000 0.889 108 L HN 0.161 nan 8.230 nan 0.000 0.433 109 F N -0.025 119.835 119.950 -0.150 0.000 2.095 109 F HA -0.290 4.235 4.527 -0.002 0.000 0.298 109 F C 2.526 178.168 175.800 -0.263 0.000 1.104 109 F CA 2.142 59.822 58.000 -0.532 0.000 1.232 109 F CB -0.342 38.340 39.000 -0.530 0.000 0.987 109 F HN 0.239 nan 8.300 nan 0.000 0.475 110 Q N -0.526 119.268 119.800 -0.010 0.000 2.046 110 Q HA -0.193 4.145 4.340 -0.002 0.000 0.200 110 Q C 2.147 178.079 176.000 -0.113 0.000 0.975 110 Q CA 1.483 57.255 55.803 -0.051 0.000 0.836 110 Q CB -0.364 28.413 28.738 0.065 0.000 0.896 110 Q HN 0.321 nan 8.270 nan 0.000 0.428 111 L N 0.464 121.638 121.223 -0.082 0.000 2.017 111 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 111 L C 2.198 178.988 176.870 -0.134 0.000 1.073 111 L CA 1.588 56.374 54.840 -0.090 0.000 0.745 111 L CB -1.011 41.017 42.059 -0.052 0.000 0.894 111 L HN 0.237 nan 8.230 nan 0.000 0.432 112 L N -1.212 119.910 121.223 -0.168 0.000 2.043 112 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 112 L C 2.680 179.392 176.870 -0.263 0.000 1.075 112 L CA 1.267 55.988 54.840 -0.199 0.000 0.752 112 L CB -0.462 41.456 42.059 -0.235 0.000 0.891 112 L HN 0.406 nan 8.230 nan 0.000 0.432 113 Q N -0.578 119.012 119.800 -0.350 0.000 2.061 113 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 113 Q C 2.297 178.094 176.000 -0.339 0.000 0.984 113 Q CA 1.606 57.228 55.803 -0.300 0.000 0.846 113 Q CB -0.500 28.094 28.738 -0.241 0.000 0.902 113 Q HN 0.644 nan 8.270 nan 0.000 0.421 114 G N 0.900 109.491 108.800 -0.347 0.000 2.476 114 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 114 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 114 G C 1.302 175.965 174.900 -0.394 0.000 1.164 114 G CA 0.770 45.583 45.100 -0.480 0.000 0.768 114 G HN 0.141 nan 8.290 nan 0.000 0.560 115 L N 1.354 122.409 121.223 -0.280 0.000 2.017 115 L HA 0.108 4.447 4.340 -0.002 0.000 0.208 115 L C 3.327 179.961 176.870 -0.393 0.000 1.073 115 L CA 1.639 56.258 54.840 -0.369 0.000 0.745 115 L CB -1.173 40.713 42.059 -0.289 0.000 0.894 115 L HN 0.305 nan 8.230 nan 0.000 0.432 116 A N -1.024 121.674 122.820 -0.204 0.000 1.892 116 A HA -0.312 4.006 4.320 -0.002 0.000 0.218 116 A C 2.305 179.869 177.584 -0.033 0.000 1.188 116 A CA 1.999 53.993 52.037 -0.072 0.000 0.631 116 A CB -1.083 17.880 19.000 -0.061 0.000 0.822 116 A HN 0.398 nan 8.150 nan 0.000 0.447 117 F N 0.662 120.464 119.950 -0.246 0.000 2.025 117 F HA -0.294 4.232 4.527 -0.002 0.000 0.297 117 F C 2.591 178.371 175.800 -0.034 0.000 1.132 117 F CA 1.962 59.859 58.000 -0.172 0.000 1.191 117 F CB -0.890 37.842 39.000 -0.448 0.000 0.963 117 F HN 0.325 nan 8.300 nan 0.000 0.481 118 C N 0.126 119.287 119.300 -0.230 0.000 2.413 118 C HA -0.230 4.228 4.460 -0.002 0.000 0.276 118 C C 2.676 177.702 174.990 0.060 0.000 1.248 118 C CA 1.606 60.502 59.018 -0.203 0.000 1.742 118 C CB -1.941 25.640 27.740 -0.264 0.000 2.017 118 C HN 0.571 nan 8.230 nan 0.000 0.481 119 H N 0.772 119.859 119.070 0.027 0.000 2.421 119 H HA -0.125 4.430 4.556 -0.002 0.000 0.298 119 H C 2.458 177.776 175.328 -0.016 0.000 1.087 119 H CA 1.458 57.536 56.048 0.050 0.000 1.330 119 H CB -0.016 29.789 29.762 0.072 0.000 1.388 119 H HN 0.625 nan 8.280 nan 0.000 0.526 120 S N 0.162 115.889 115.700 0.045 0.000 2.453 120 S HA -0.134 4.334 4.470 -0.002 0.000 0.231 120 S C 1.173 175.632 174.600 -0.235 0.000 1.005 120 S CA 0.903 59.048 58.200 -0.092 0.000 0.949 120 S CB -0.218 62.904 63.200 -0.130 0.000 0.774 120 S HN 0.501 nan 8.310 nan 0.000 0.510 121 H N 1.224 120.168 119.070 -0.210 0.000 2.517 121 H HA 0.447 5.002 4.556 -0.002 0.000 0.282 121 H C 0.228 175.510 175.328 -0.076 0.000 1.023 121 H CA -0.114 55.819 56.048 -0.192 0.000 1.169 121 H CB 0.068 29.630 29.762 -0.334 0.000 1.454 121 H HN 0.304 nan 8.280 nan 0.000 0.556 122 R N -1.355 119.180 120.500 0.059 0.000 3.770 122 R HA -0.130 4.209 4.340 -0.002 0.000 0.305 122 R C -0.998 175.370 176.300 0.115 0.000 1.184 122 R CA 0.548 56.690 56.100 0.071 0.000 0.823 122 R CB -2.668 27.649 30.300 0.029 0.000 1.285 122 R HN 0.062 nan 8.270 nan 0.000 0.499 123 V N 1.095 121.121 119.914 0.186 0.000 2.483 123 V HA 0.486 4.604 4.120 -0.002 0.000 0.295 123 V C 0.365 176.703 176.094 0.406 0.000 1.035 123 V CA -0.797 61.649 62.300 0.243 0.000 0.896 123 V CB 1.640 33.609 31.823 0.243 0.000 0.986 123 V HN 0.048 nan 8.190 nan 0.000 0.447 124 L N 3.017 124.413 121.223 0.287 0.000 2.334 124 L HA 0.509 4.847 4.340 -0.002 0.000 0.270 124 L C 1.249 178.089 176.870 -0.050 0.000 1.018 124 L CA -0.153 54.851 54.840 0.272 0.000 0.811 124 L CB 0.916 43.086 42.059 0.185 0.000 1.271 124 L HN 0.650 nan 8.230 nan 0.000 0.443 125 H N 1.329 120.128 119.070 -0.450 0.000 2.329 125 H HA 0.069 4.623 4.556 -0.003 0.000 0.306 125 H C 0.766 175.936 175.328 -0.263 0.000 1.062 125 H CA 1.700 57.253 56.048 -0.825 0.000 1.364 125 H CB 0.563 29.689 29.762 -1.060 0.000 1.409 125 H HN 0.579 nan 8.280 nan 0.000 0.519 126 R N -1.030 119.540 120.500 0.116 0.000 3.746 126 R HA -0.182 4.156 4.340 -0.002 0.000 0.465 126 R C -0.214 176.173 176.300 0.145 0.000 0.725 126 R CA 1.489 57.670 56.100 0.134 0.000 1.545 126 R CB -1.416 28.974 30.300 0.149 0.000 2.197 126 R HN 0.318 nan 8.270 nan 0.000 0.438 127 D N 0.352 120.930 120.400 0.297 0.000 2.908 127 D HA 0.264 4.902 4.640 -0.002 0.000 0.361 127 D C -0.633 175.662 176.300 -0.009 0.000 1.416 127 D CA -0.230 53.876 54.000 0.177 0.000 0.796 127 D CB 0.344 41.246 40.800 0.171 0.000 1.185 127 D HN 0.118 nan 8.370 nan 0.000 0.451 128 L N 1.724 122.809 121.223 -0.230 0.000 2.455 128 L HA 0.220 4.559 4.340 -0.002 0.000 0.272 128 L C 0.661 177.340 176.870 -0.318 0.000 1.174 128 L CA 0.558 55.135 54.840 -0.439 0.000 0.869 128 L CB 0.343 42.178 42.059 -0.374 0.000 1.130 128 L HN 0.124 nan 8.230 nan 0.000 0.474 129 K N 2.092 122.249 120.400 -0.404 0.000 2.597 129 K HA 0.385 4.704 4.320 -0.002 0.000 0.282 129 K C -2.849 173.490 176.600 -0.435 0.000 0.975 129 K CA -1.604 54.316 56.287 -0.611 0.000 0.867 129 K CB 1.469 33.760 32.500 -0.349 0.000 1.465 129 K HN -0.074 nan 8.250 nan 0.000 0.417 130 P HA -0.172 nan 4.420 nan 0.000 0.218 130 P C 0.745 177.961 177.300 -0.140 0.000 1.148 130 P CA 1.472 64.447 63.100 -0.209 0.000 0.822 130 P CB 0.180 31.824 31.700 -0.093 0.000 0.784 131 Q N -0.361 119.361 119.800 -0.129 0.000 2.226 131 Q HA -0.150 4.188 4.340 -0.002 0.000 0.204 131 Q C 1.048 176.986 176.000 -0.104 0.000 0.975 131 Q CA 1.491 57.235 55.803 -0.097 0.000 0.866 131 Q CB -0.975 27.712 28.738 -0.086 0.000 0.915 131 Q HN 0.470 nan 8.270 nan 0.000 0.440 132 N N -0.655 117.972 118.700 -0.121 0.000 2.320 132 N HA 0.129 4.867 4.740 -0.002 0.000 0.237 132 N C -1.043 174.394 175.510 -0.121 0.000 1.129 132 N CA -0.018 52.971 53.050 -0.101 0.000 0.854 132 N CB 0.392 38.857 38.487 -0.035 0.000 1.083 132 N HN -0.022 nan 8.380 nan 0.000 0.504 133 L N 1.141 122.277 121.223 -0.145 0.000 2.316 133 L HA 0.494 4.832 4.340 -0.002 0.000 0.280 133 L C -0.695 176.066 176.870 -0.181 0.000 1.006 133 L CA -0.711 54.030 54.840 -0.164 0.000 0.836 133 L CB 1.283 43.234 42.059 -0.180 0.000 1.221 133 L HN 0.192 nan 8.230 nan 0.000 0.418 134 L N 5.140 126.249 121.223 -0.190 0.000 2.317 134 L HA 0.680 5.019 4.340 -0.002 0.000 0.281 134 L C -0.023 176.706 176.870 -0.235 0.000 1.024 134 L CA -0.731 53.987 54.840 -0.203 0.000 0.810 134 L CB 1.757 43.694 42.059 -0.202 0.000 1.240 134 L HN 0.516 nan 8.230 nan 0.000 0.427 135 I N -0.002 120.423 120.570 -0.242 0.000 2.693 135 I HA 0.665 4.833 4.170 -0.002 0.000 0.303 135 I C -0.792 175.225 176.117 -0.166 0.000 1.025 135 I CA -0.648 60.495 61.300 -0.262 0.000 1.086 135 I CB 2.068 39.843 38.000 -0.376 0.000 1.268 135 I HN 0.639 nan 8.210 nan 0.000 0.440 136 N N 0.860 119.490 118.700 -0.118 0.000 2.653 136 N HA 0.351 5.089 4.740 -0.002 0.000 0.294 136 N C 0.546 176.018 175.510 -0.062 0.000 1.305 136 N CA -0.161 52.851 53.050 -0.064 0.000 0.827 136 N CB 0.632 39.104 38.487 -0.024 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.290 111.237 114.554 -0.046 0.000 2.995 137 T HA -0.017 4.332 4.350 -0.002 0.000 0.269 137 T C 0.694 175.381 174.700 -0.021 0.000 1.091 137 T CA 0.999 63.073 62.100 -0.043 0.000 1.128 137 T CB -0.439 68.402 68.868 -0.044 0.000 0.891 137 T HN 0.631 nan 8.240 nan 0.000 0.492 138 E N 1.031 121.223 120.200 -0.013 0.000 2.494 138 E HA 0.295 4.644 4.350 -0.002 0.000 0.193 138 E C 1.419 178.026 176.600 0.011 0.000 1.074 138 E CA 0.063 56.462 56.400 -0.002 0.000 0.867 138 E CB -0.306 29.393 29.700 -0.002 0.000 0.924 138 E HN 0.702 nan 8.360 nan 0.000 0.502 139 G N 1.221 110.034 108.800 0.022 0.000 2.148 139 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.254 139 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.254 139 G C 0.324 175.313 174.900 0.148 0.000 0.981 139 G CA 0.136 45.284 45.100 0.079 0.000 0.670 139 G HN 0.459 nan 8.290 nan 0.000 0.528 140 A N -0.531 122.326 122.820 0.063 0.000 2.322 140 A HA 0.812 5.131 4.320 -0.002 0.000 0.269 140 A C 0.139 177.689 177.584 -0.056 0.000 1.094 140 A CA 0.181 52.234 52.037 0.026 0.000 0.807 140 A CB 0.897 19.885 19.000 -0.019 0.000 1.047 140 A HN 1.392 nan 8.150 nan 0.000 0.487 141 I N 0.533 121.034 120.570 -0.115 0.000 2.582 141 I HA 0.503 4.672 4.170 -0.002 0.000 0.292 141 I C -0.948 175.068 176.117 -0.169 0.000 1.066 141 I CA -0.547 60.581 61.300 -0.287 0.000 1.053 141 I CB 1.716 39.341 38.000 -0.624 0.000 1.241 141 I HN 0.701 nan 8.210 nan 0.000 0.421 142 K N 7.317 127.618 120.400 -0.165 0.000 2.422 142 K HA 0.518 4.837 4.320 -0.002 0.000 0.251 142 K C -1.483 175.068 176.600 -0.083 0.000 0.933 142 K CA -0.821 55.405 56.287 -0.101 0.000 0.798 142 K CB 2.627 35.075 32.500 -0.087 0.000 1.238 142 K HN 0.486 nan 8.250 nan 0.000 0.428 143 L N 2.509 123.721 121.223 -0.019 0.000 2.315 143 L HA 0.313 4.651 4.340 -0.002 0.000 0.283 143 L C 0.138 177.078 176.870 0.116 0.000 1.089 143 L CA -0.226 54.669 54.840 0.092 0.000 0.833 143 L CB 0.921 43.147 42.059 0.277 0.000 1.170 143 L HN 0.697 nan 8.230 nan 0.000 0.442 144 A N 2.095 124.953 122.820 0.064 0.000 2.306 144 A HA 0.554 4.872 4.320 -0.002 0.000 0.330 144 A C 0.166 177.788 177.584 0.064 0.000 1.146 144 A CA -0.440 51.562 52.037 -0.058 0.000 0.827 144 A CB 0.702 19.592 19.000 -0.183 0.000 1.178 144 A HN 0.829 nan 8.150 nan 0.000 0.490 145 D N -1.273 119.033 120.400 -0.157 0.000 2.981 145 D HA -0.163 4.476 4.640 -0.002 0.000 0.223 145 D C -0.539 175.595 176.300 -0.277 0.000 1.151 145 D CA 1.146 55.081 54.000 -0.109 0.000 0.827 145 D CB -1.707 39.093 40.800 -0.001 0.000 1.101 145 D HN 0.433 nan 8.370 nan 0.000 0.426 146 F N 0.776 120.570 119.950 -0.260 0.000 2.541 146 F HA 0.393 4.919 4.527 -0.003 0.000 0.378 146 F C 1.837 177.518 175.800 -0.200 0.000 1.068 146 F CA 1.786 59.594 58.000 -0.320 0.000 1.199 146 F CB 0.737 39.726 39.000 -0.018 0.000 1.091 146 F HN 0.189 nan 8.300 nan 0.000 0.555 147 G N 3.968 112.634 108.800 -0.224 0.000 2.199 147 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 147 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 147 G C 0.793 175.617 174.900 -0.125 0.000 0.982 147 G CA 0.284 45.352 45.100 -0.054 0.000 0.632 147 G HN 0.571 nan 8.290 nan 0.000 0.529 148 L N 0.916 122.047 121.223 -0.153 0.000 2.376 148 L HA 0.419 4.758 4.340 -0.002 0.000 0.219 148 L C 3.017 179.827 176.870 -0.101 0.000 1.133 148 L CA 2.405 57.126 54.840 -0.199 0.000 0.816 148 L CB -0.885 41.102 42.059 -0.120 0.000 0.933 148 L HN 0.529 nan 8.230 nan 0.000 0.449 149 A N -0.811 122.037 122.820 0.047 0.000 1.898 149 A HA -0.163 4.155 4.320 -0.002 0.000 0.214 149 A C 2.518 180.162 177.584 0.100 0.000 1.183 149 A CA 1.139 53.309 52.037 0.220 0.000 0.622 149 A CB -0.399 18.696 19.000 0.158 0.000 0.824 149 A HN 0.306 nan 8.150 nan 0.000 0.444 150 R N -0.224 120.269 120.500 -0.012 0.000 2.091 150 R HA -0.134 4.204 4.340 -0.002 0.000 0.238 150 R C 2.257 178.457 176.300 -0.167 0.000 1.136 150 R CA 1.415 57.483 56.100 -0.054 0.000 0.959 150 R CB -0.425 29.841 30.300 -0.056 0.000 0.856 150 R HN 0.433 nan 8.270 nan 0.000 0.437 151 A N -0.044 122.558 122.820 -0.363 0.000 2.032 151 A HA -0.104 4.215 4.320 -0.002 0.000 0.221 151 A C 0.284 177.246 177.584 -1.037 0.000 1.165 151 A CA 1.292 52.864 52.037 -0.776 0.000 0.645 151 A CB -0.210 18.123 19.000 -1.111 0.000 0.807 151 A HN 0.294 nan 8.150 nan 0.000 0.453 165 T N 1.429 115.890 114.554 -0.154 0.000 2.851 165 T HA 0.403 4.752 4.350 -0.002 0.000 0.298 165 T C 0.700 175.352 174.700 -0.080 0.000 0.977 165 T CA 0.155 62.112 62.100 -0.238 0.000 1.126 165 T CB 0.834 69.459 68.868 -0.405 0.000 0.916 165 T HN 0.320 nan 8.240 nan 0.000 0.529 166 L N 3.819 125.032 121.223 -0.016 0.000 2.616 166 L HA 0.207 4.545 4.340 -0.002 0.000 0.229 166 L C 1.508 178.487 176.870 0.182 0.000 1.110 166 L CA -0.296 54.599 54.840 0.092 0.000 0.884 166 L CB -0.037 42.078 42.059 0.093 0.000 1.115 166 L HN 0.666 nan 8.230 nan 0.000 0.481 167 W N -0.178 121.032 121.300 -0.149 0.000 2.392 167 W HA -0.138 4.520 4.660 -0.003 0.000 0.279 167 W C 1.500 177.752 176.519 -0.445 0.000 1.225 167 W CA 0.545 57.662 57.345 -0.379 0.000 1.233 167 W CB -0.710 28.328 29.460 -0.704 0.000 1.122 167 W HN 0.201 nan 8.180 nan 0.000 0.561 168 Y N -1.046 119.471 120.300 0.362 0.000 2.531 168 Y HA 0.301 4.849 4.550 -0.003 0.000 0.249 168 Y C 1.017 177.121 175.900 0.341 0.000 1.168 168 Y CA -0.885 57.415 58.100 0.333 0.000 1.226 168 Y CB -0.492 38.089 38.460 0.201 0.000 1.177 168 Y HN -0.374 nan 8.280 nan 0.000 0.527 169 R N 1.727 122.403 120.500 0.294 0.000 2.401 169 R HA 0.447 4.786 4.340 -0.002 0.000 0.299 169 R C 0.390 176.644 176.300 -0.076 0.000 1.064 169 R CA -0.189 55.981 56.100 0.117 0.000 1.000 169 R CB 0.447 30.758 30.300 0.019 0.000 0.973 169 R HN 0.265 nan 8.270 nan 0.000 0.438 170 A N 6.230 128.867 122.820 -0.304 0.000 2.520 170 A HA 0.107 4.426 4.320 -0.002 0.000 0.235 170 A C -1.418 175.798 177.584 -0.613 0.000 1.065 170 A CA -1.075 50.418 52.037 -0.908 0.000 0.764 170 A CB 0.056 18.765 19.000 -0.486 0.000 1.002 170 A HN 0.627 nan 8.150 nan 0.000 0.502 171 P HA -0.178 nan 4.420 nan 0.000 0.220 171 P C 1.025 178.415 177.300 0.150 0.000 1.148 171 P CA 1.508 64.511 63.100 -0.162 0.000 0.803 171 P CB 0.075 31.795 31.700 0.033 0.000 0.782 172 E N 0.392 120.695 120.200 0.171 0.000 2.208 172 E HA -0.089 4.259 4.350 -0.002 0.000 0.193 172 E C 2.112 178.797 176.600 0.142 0.000 0.988 172 E CA 0.740 57.344 56.400 0.340 0.000 0.828 172 E CB -1.068 28.863 29.700 0.385 0.000 0.763 172 E HN 0.285 nan 8.360 nan 0.000 0.478 173 I N 1.147 121.695 120.570 -0.037 0.000 2.202 173 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 173 I C 2.633 178.738 176.117 -0.021 0.000 1.091 173 I CA 0.950 62.188 61.300 -0.102 0.000 1.368 173 I CB -0.260 37.553 38.000 -0.313 0.000 1.058 173 I HN 0.025 nan 8.210 nan 0.000 0.410 174 L N 0.191 121.394 121.223 -0.032 0.000 2.141 174 L HA -0.170 4.168 4.340 -0.002 0.000 0.209 174 L C 2.201 179.100 176.870 0.048 0.000 1.094 174 L CA 1.079 55.909 54.840 -0.016 0.000 0.763 174 L CB -0.385 41.638 42.059 -0.061 0.000 0.908 174 L HN 0.275 nan 8.230 nan 0.000 0.437 175 L N -0.349 120.937 121.223 0.105 0.000 2.599 175 L HA 0.125 4.464 4.340 -0.002 0.000 0.230 175 L C 1.358 178.295 176.870 0.111 0.000 1.141 175 L CA 0.552 55.480 54.840 0.147 0.000 0.877 175 L CB -0.373 41.782 42.059 0.159 0.000 1.009 175 L HN 0.503 nan 8.230 nan 0.000 0.447 176 G N -0.640 108.216 108.800 0.093 0.000 2.141 176 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.231 176 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.231 176 G C 0.327 175.284 174.900 0.094 0.000 0.984 176 G CA -0.062 45.086 45.100 0.080 0.000 0.660 176 G HN 0.318 nan 8.290 nan 0.000 0.525 177 C N 1.236 120.619 119.300 0.139 0.000 2.592 177 C HA 0.390 4.848 4.460 -0.002 0.000 0.408 177 C C 2.068 177.155 174.990 0.162 0.000 1.436 177 C CA 0.923 60.047 59.018 0.176 0.000 1.595 177 C CB -0.395 27.501 27.740 0.259 0.000 2.487 177 C HN 0.555 nan 8.230 nan 0.000 0.610 178 K N 3.394 123.784 120.400 -0.017 0.000 2.243 178 K HA 0.004 4.322 4.320 -0.002 0.000 0.201 178 K C -0.099 176.124 176.600 -0.628 0.000 1.051 178 K CA 1.301 57.392 56.287 -0.327 0.000 0.970 178 K CB 0.134 32.289 32.500 -0.574 0.000 0.755 178 K HN 0.782 nan 8.250 nan 0.000 0.465 179 Y N 1.115 121.377 120.300 -0.062 0.000 2.813 179 Y HA 0.140 4.689 4.550 -0.002 0.000 0.378 179 Y C -0.164 175.664 175.900 -0.121 0.000 1.023 179 Y CA -1.523 56.489 58.100 -0.147 0.000 1.567 179 Y CB -0.766 37.659 38.460 -0.058 0.000 1.492 179 Y HN 0.020 nan 8.280 nan 0.000 0.533 180 Y N -1.353 119.011 120.300 0.107 0.000 2.260 180 Y HA 0.619 5.168 4.550 -0.003 0.000 0.339 180 Y C 0.708 176.654 175.900 0.077 0.000 1.317 180 Y CA -1.164 56.995 58.100 0.098 0.000 1.514 180 Y CB 0.398 38.900 38.460 0.071 0.000 1.382 180 Y HN 0.117 nan 8.280 nan 0.000 0.581 181 S N -1.382 114.510 115.700 0.320 0.000 2.766 181 S HA 0.244 4.712 4.470 -0.002 0.000 0.307 181 S C 1.030 175.703 174.600 0.121 0.000 1.121 181 S CA -0.226 58.067 58.200 0.155 0.000 0.980 181 S CB 0.821 64.076 63.200 0.093 0.000 1.159 181 S HN 0.987 nan 8.310 nan 0.000 0.546 182 T N -1.670 112.846 114.554 -0.063 0.000 2.848 182 T HA -0.175 4.173 4.350 -0.002 0.000 0.269 182 T C 1.915 176.550 174.700 -0.109 0.000 1.081 182 T CA 1.499 63.393 62.100 -0.343 0.000 1.125 182 T CB -1.224 67.113 68.868 -0.885 0.000 0.848 182 T HN 1.022 nan 8.240 nan 0.000 0.503 183 A N 1.672 124.502 122.820 0.016 0.000 2.076 183 A HA 0.035 4.354 4.320 -0.002 0.000 0.220 183 A C 2.714 180.396 177.584 0.162 0.000 1.160 183 A CA 1.796 53.895 52.037 0.103 0.000 0.653 183 A CB -1.121 17.938 19.000 0.098 0.000 0.801 183 A HN 0.970 nan 8.150 nan 0.000 0.455 184 V N -2.217 117.779 119.914 0.137 0.000 2.626 184 V HA -0.187 3.931 4.120 -0.002 0.000 0.252 184 V C 1.630 177.846 176.094 0.204 0.000 1.067 184 V CA 2.345 64.714 62.300 0.115 0.000 1.081 184 V CB -0.711 31.084 31.823 -0.045 0.000 0.686 184 V HN 0.400 nan 8.190 nan 0.000 0.468 185 D N 0.675 121.214 120.400 0.230 0.000 2.123 185 D HA -0.019 4.619 4.640 -0.002 0.000 0.200 185 D C 2.268 178.715 176.300 0.247 0.000 0.976 185 D CA 1.331 55.483 54.000 0.253 0.000 0.831 185 D CB -0.112 40.911 40.800 0.372 0.000 0.974 185 D HN 0.401 nan 8.370 nan 0.000 0.469 186 I N 0.761 121.494 120.570 0.271 0.000 2.208 186 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 186 I C 2.370 178.617 176.117 0.216 0.000 1.097 186 I CA 0.873 62.301 61.300 0.214 0.000 1.363 186 I CB -1.021 37.097 38.000 0.197 0.000 1.051 186 I HN 0.287 nan 8.210 nan 0.000 0.413 187 W N 2.241 123.600 121.300 0.097 0.000 2.333 187 W HA -0.241 4.418 4.660 -0.002 0.000 0.316 187 W C 2.635 179.240 176.519 0.144 0.000 1.215 187 W CA 2.086 59.493 57.345 0.104 0.000 1.278 187 W CB -0.471 29.041 29.460 0.087 0.000 1.154 187 W HN 0.120 nan 8.180 nan 0.000 0.486 188 S N 1.344 117.292 115.700 0.414 0.000 2.370 188 S HA -0.255 4.214 4.470 -0.002 0.000 0.226 188 S C 1.716 176.413 174.600 0.163 0.000 1.033 188 S CA 1.673 60.072 58.200 0.332 0.000 1.011 188 S CB -0.963 62.383 63.200 0.244 0.000 0.852 188 S HN 0.269 nan 8.310 nan 0.000 0.457 189 L N 2.178 123.464 121.223 0.105 0.000 2.141 189 L HA 0.123 4.462 4.340 -0.002 0.000 0.209 189 L C 2.235 179.159 176.870 0.090 0.000 1.094 189 L CA 1.637 56.517 54.840 0.067 0.000 0.763 189 L CB -1.314 40.777 42.059 0.053 0.000 0.908 189 L HN 0.290 nan 8.230 nan 0.000 0.437 190 G N -1.051 107.774 108.800 0.042 0.000 2.446 190 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.217 190 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.217 190 G C 1.599 176.479 174.900 -0.033 0.000 1.168 190 G CA 1.089 46.195 45.100 0.010 0.000 0.771 190 G HN 0.523 nan 8.290 nan 0.000 0.551 191 C N 0.318 119.570 119.300 -0.080 0.000 2.425 191 C HA 0.060 4.519 4.460 -0.002 0.000 0.277 191 C C 2.849 177.911 174.990 0.120 0.000 1.280 191 C CA 0.447 59.443 59.018 -0.037 0.000 1.744 191 C CB -0.949 26.887 27.740 0.159 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N -0.060 120.626 120.570 0.193 0.000 2.286 192 I HA -0.156 4.012 4.170 -0.002 0.000 0.245 192 I C 2.453 178.690 176.117 0.200 0.000 1.104 192 I CA 1.283 62.686 61.300 0.171 0.000 1.397 192 I CB -0.589 37.432 38.000 0.035 0.000 1.072 192 I HN 0.239 nan 8.210 nan 0.000 0.417 193 F N 2.529 122.488 119.950 0.015 0.000 2.069 193 F HA -0.267 4.258 4.527 -0.003 0.000 0.298 193 F C 2.499 178.286 175.800 -0.022 0.000 1.113 193 F CA 1.438 59.449 58.000 0.018 0.000 1.214 193 F CB -0.925 38.067 39.000 -0.013 0.000 0.978 193 F HN 0.031 nan 8.300 nan 0.000 0.474 194 A N -0.160 122.562 122.820 -0.163 0.000 1.940 194 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 194 A C 2.306 179.779 177.584 -0.185 0.000 1.176 194 A CA 1.865 53.699 52.037 -0.339 0.000 0.631 194 A CB -1.075 17.692 19.000 -0.388 0.000 0.814 194 A HN 0.607 nan 8.150 nan 0.000 0.446 195 E N -0.768 119.394 120.200 -0.062 0.000 2.106 195 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 195 E C 2.064 178.681 176.600 0.028 0.000 0.984 195 E CA 1.094 57.490 56.400 -0.007 0.000 0.806 195 E CB -0.179 29.584 29.700 0.105 0.000 0.750 195 E HN 0.665 nan 8.360 nan 0.000 0.458 196 M N -0.006 119.646 119.600 0.087 0.000 2.117 196 M HA -0.171 4.307 4.480 -0.002 0.000 0.262 196 M C 2.307 178.646 176.300 0.065 0.000 1.065 196 M CA 1.103 56.474 55.300 0.119 0.000 1.114 196 M CB -0.068 32.671 32.600 0.231 0.000 1.361 196 M HN 0.097 nan 8.290 nan 0.000 0.408 197 V N 0.128 120.052 119.914 0.016 0.000 2.307 197 V HA -0.218 3.900 4.120 -0.002 0.000 0.245 197 V C 2.569 178.624 176.094 -0.065 0.000 1.045 197 V CA 2.349 64.627 62.300 -0.037 0.000 1.024 197 V CB -1.025 30.701 31.823 -0.162 0.000 0.651 197 V HN 0.636 nan 8.190 nan 0.000 0.449 198 T N -2.831 111.664 114.554 -0.100 0.000 3.054 198 T HA 0.006 4.354 4.350 -0.002 0.000 0.259 198 T C 1.080 175.735 174.700 -0.076 0.000 1.092 198 T CA 0.338 62.375 62.100 -0.105 0.000 1.121 198 T CB -0.123 68.652 68.868 -0.155 0.000 0.912 198 T HN 0.511 nan 8.240 nan 0.000 0.489 199 R N 0.092 120.561 120.500 -0.052 0.000 3.776 199 R HA -0.114 4.225 4.340 -0.002 0.000 0.312 199 R C -0.202 176.073 176.300 -0.041 0.000 1.181 199 R CA 0.498 56.578 56.100 -0.033 0.000 0.836 199 R CB -2.101 28.178 30.300 -0.034 0.000 1.324 199 R HN 0.475 nan 8.270 nan 0.000 0.501 200 R N -0.206 120.254 120.500 -0.067 0.000 2.651 200 R HA 0.604 4.943 4.340 -0.002 0.000 0.278 200 R C -0.576 175.653 176.300 -0.120 0.000 1.010 200 R CA -0.184 55.860 56.100 -0.094 0.000 0.896 200 R CB 1.789 32.008 30.300 -0.135 0.000 1.211 200 R HN 0.203 nan 8.270 nan 0.000 0.456 201 A N 2.678 125.414 122.820 -0.139 0.000 2.561 201 A HA -0.028 4.291 4.320 -0.002 0.000 0.234 201 A C 0.990 178.365 177.584 -0.349 0.000 1.055 201 A CA -0.094 51.819 52.037 -0.206 0.000 0.756 201 A CB 0.208 18.953 19.000 -0.425 0.000 0.986 201 A HN 0.712 nan 8.150 nan 0.000 0.505 202 L N 1.905 122.891 121.223 -0.395 0.000 1.988 202 L HA 0.100 4.439 4.340 -0.002 0.000 0.207 202 L C 0.255 176.702 176.870 -0.705 0.000 1.071 202 L CA 2.000 56.434 54.840 -0.677 0.000 0.744 202 L CB -0.439 41.062 42.059 -0.931 0.000 0.893 202 L HN 0.612 nan 8.230 nan 0.000 0.433 203 F N 0.917 120.673 119.950 -0.324 0.000 2.660 203 F HA 0.394 4.920 4.527 -0.002 0.000 0.352 203 F C -2.144 173.339 175.800 -0.529 0.000 1.257 203 F CA -2.927 54.885 58.000 -0.314 0.000 1.200 203 F CB 0.261 39.182 39.000 -0.131 0.000 1.473 203 F HN 0.048 nan 8.300 nan 0.000 0.561 204 P HA 0.160 nan 4.420 nan 0.000 0.231 204 P C 0.622 177.508 177.300 -0.689 0.000 1.811 204 P CA 0.174 62.347 63.100 -1.544 0.000 1.051 204 P CB 0.399 31.126 31.700 -1.622 0.000 1.951 205 G N 2.303 110.961 108.800 -0.237 0.000 2.441 205 G HA2 0.146 4.105 3.960 -0.002 0.000 0.243 205 G HA3 0.146 4.105 3.960 -0.002 0.000 0.243 205 G C 0.471 175.473 174.900 0.171 0.000 1.281 205 G CA -0.350 44.747 45.100 -0.006 0.000 0.854 205 G HN 0.335 nan 8.290 nan 0.000 0.560 206 D N -1.191 119.258 120.400 0.083 0.000 2.479 206 D HA 0.154 4.793 4.640 -0.002 0.000 0.218 206 D C 0.706 177.029 176.300 0.038 0.000 1.177 206 D CA 0.213 54.278 54.000 0.108 0.000 0.830 206 D CB 0.174 41.029 40.800 0.091 0.000 1.014 206 D HN 0.472 nan 8.370 nan 0.000 0.503 207 S N -1.688 114.012 115.700 0.000 0.000 2.661 207 S HA 0.281 4.750 4.470 -0.002 0.000 0.268 207 S C 0.521 175.077 174.600 -0.074 0.000 1.162 207 S CA -0.800 57.378 58.200 -0.037 0.000 0.817 207 S CB 1.473 64.638 63.200 -0.058 0.000 1.141 207 S HN -0.148 nan 8.310 nan 0.000 0.477 208 E N -0.261 119.883 120.200 -0.094 0.000 2.077 208 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 208 E C 1.538 178.000 176.600 -0.230 0.000 0.989 208 E CA 1.256 57.581 56.400 -0.125 0.000 0.800 208 E CB -0.217 29.424 29.700 -0.098 0.000 0.746 208 E HN 0.523 nan 8.360 nan 0.000 0.452 209 I N 1.578 121.972 120.570 -0.294 0.000 2.406 209 I HA -0.176 3.992 4.170 -0.002 0.000 0.249 209 I C 1.856 177.614 176.117 -0.598 0.000 1.122 209 I CA 1.215 62.179 61.300 -0.560 0.000 1.431 209 I CB -0.112 37.557 38.000 -0.552 0.000 1.087 209 I HN -0.056 nan 8.210 nan 0.000 0.424 210 D N -0.537 119.675 120.400 -0.315 0.000 2.144 210 D HA -0.268 4.371 4.640 -0.002 0.000 0.199 210 D C 2.128 178.312 176.300 -0.193 0.000 0.984 210 D CA 1.172 55.055 54.000 -0.195 0.000 0.834 210 D CB 0.041 40.778 40.800 -0.104 0.000 0.955 210 D HN 0.310 nan 8.370 nan 0.000 0.465 211 Q N -0.445 119.239 119.800 -0.193 0.000 2.049 211 Q HA -0.039 4.299 4.340 -0.002 0.000 0.198 211 Q C 1.943 177.776 176.000 -0.280 0.000 0.971 211 Q CA 0.958 56.663 55.803 -0.162 0.000 0.833 211 Q CB -0.569 28.118 28.738 -0.085 0.000 0.896 211 Q HN 0.314 nan 8.270 nan 0.000 0.434 212 L N -0.439 120.553 121.223 -0.386 0.000 2.017 212 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 212 L C 1.927 178.338 176.870 -0.765 0.000 1.073 212 L CA 1.679 56.148 54.840 -0.618 0.000 0.745 212 L CB -0.755 40.882 42.059 -0.704 0.000 0.894 212 L HN 0.277 nan 8.230 nan 0.000 0.432 213 F N -0.231 119.299 119.950 -0.700 0.000 2.325 213 F HA -0.056 4.469 4.527 -0.003 0.000 0.299 213 F C 2.554 178.017 175.800 -0.562 0.000 1.090 213 F CA 0.721 58.375 58.000 -0.576 0.000 1.392 213 F CB -0.937 37.920 39.000 -0.239 0.000 1.053 213 F HN 0.130 nan 8.300 nan 0.000 0.521 214 R N 0.225 120.574 120.500 -0.252 0.000 2.075 214 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 214 R C 2.231 178.335 176.300 -0.328 0.000 1.126 214 R CA 1.400 57.353 56.100 -0.245 0.000 0.963 214 R CB -0.536 29.688 30.300 -0.127 0.000 0.858 214 R HN 0.240 nan 8.270 nan 0.000 0.435 215 I N 0.416 120.656 120.570 -0.551 0.000 2.118 215 I HA -0.318 3.850 4.170 -0.002 0.000 0.241 215 I C 1.928 178.068 176.117 0.038 0.000 1.070 215 I CA 1.360 62.275 61.300 -0.642 0.000 1.327 215 I CB -0.450 37.306 38.000 -0.407 0.000 1.034 215 I HN 0.028 nan 8.210 nan 0.000 0.405 216 F N 1.365 121.290 119.950 -0.042 0.000 2.095 216 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 216 F C 2.736 178.528 175.800 -0.013 0.000 1.104 216 F CA 1.311 59.377 58.000 0.111 0.000 1.232 216 F CB -1.386 37.764 39.000 0.250 0.000 0.987 216 F HN 0.030 nan 8.300 nan 0.000 0.475 217 R N -0.641 119.724 120.500 -0.224 0.000 2.105 217 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 217 R C 2.063 178.302 176.300 -0.100 0.000 1.135 217 R CA 1.974 57.804 56.100 -0.449 0.000 0.967 217 R CB -0.706 29.193 30.300 -0.669 0.000 0.861 217 R HN 0.251 nan 8.270 nan 0.000 0.442 218 T N 0.197 114.760 114.554 0.015 0.000 2.901 218 T HA 0.039 4.388 4.350 -0.002 0.000 0.252 218 T C 1.213 175.991 174.700 0.131 0.000 1.035 218 T CA 0.598 62.748 62.100 0.082 0.000 1.142 218 T CB 0.148 69.162 68.868 0.242 0.000 0.869 218 T HN -0.020 nan 8.240 nan 0.000 0.442 219 L N 0.373 121.726 121.223 0.216 0.000 2.616 219 L HA 0.464 4.803 4.340 -0.002 0.000 0.229 219 L C 1.111 178.206 176.870 0.375 0.000 1.110 219 L CA 0.389 55.393 54.840 0.273 0.000 0.884 219 L CB -0.650 41.531 42.059 0.204 0.000 1.115 219 L HN 0.444 nan 8.230 nan 0.000 0.481 220 G N -0.376 108.634 108.800 0.349 0.000 2.895 220 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.686 220 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.686 220 G C -0.081 174.956 174.900 0.229 0.000 1.108 220 G CA -0.509 44.773 45.100 0.304 0.000 0.761 220 G HN -0.026 nan 8.290 nan 0.000 0.611 221 T N 5.134 119.724 114.554 0.059 0.000 2.831 221 T HA 0.385 4.734 4.350 -0.002 0.000 0.291 221 T C -1.273 173.179 174.700 -0.413 0.000 0.981 221 T CA 0.508 62.351 62.100 -0.428 0.000 1.174 221 T CB 0.780 69.486 68.868 -0.269 0.000 0.929 221 T HN 0.624 nan 8.240 nan 0.000 0.532 222 P HA 0.329 nan 4.420 nan 0.000 0.275 222 P C -0.836 176.324 177.300 -0.233 0.000 1.228 222 P CA -0.446 62.340 63.100 -0.523 0.000 0.786 222 P CB 0.896 32.113 31.700 -0.806 0.000 0.927 223 D N -0.192 120.141 120.400 -0.113 0.000 2.714 223 D HA 0.166 4.804 4.640 -0.002 0.000 0.278 223 D C 0.811 177.066 176.300 -0.075 0.000 1.102 223 D CA -0.592 53.350 54.000 -0.097 0.000 1.108 223 D CB 0.184 40.954 40.800 -0.049 0.000 1.444 223 D HN 0.117 nan 8.370 nan 0.000 0.568 224 E N -0.453 119.692 120.200 -0.091 0.000 2.265 224 E HA -0.052 4.297 4.350 -0.002 0.000 0.196 224 E C 2.002 178.605 176.600 0.005 0.000 0.996 224 E CA 0.575 56.938 56.400 -0.062 0.000 0.832 224 E CB -0.121 29.529 29.700 -0.083 0.000 0.756 224 E HN 0.338 nan 8.360 nan 0.000 0.491 225 V N 1.371 121.293 119.914 0.014 0.000 2.244 225 V HA -0.210 3.908 4.120 -0.002 0.000 0.244 225 V C 2.645 178.779 176.094 0.067 0.000 1.042 225 V CA 1.923 64.244 62.300 0.034 0.000 1.006 225 V CB -0.779 31.062 31.823 0.030 0.000 0.641 225 V HN 0.249 nan 8.190 nan 0.000 0.446 226 V N -4.566 115.407 119.914 0.098 0.000 3.129 226 V HA 0.030 4.149 4.120 -0.002 0.000 0.259 226 V C 0.758 176.990 176.094 0.231 0.000 1.116 226 V CA 0.628 63.016 62.300 0.147 0.000 1.127 226 V CB -0.057 31.881 31.823 0.191 0.000 0.742 226 V HN 0.626 nan 8.190 nan 0.000 0.474 227 W N 2.109 123.401 121.300 -0.013 0.000 1.982 227 W HA 0.561 5.220 4.660 -0.002 0.000 0.299 227 W C -3.366 173.124 176.519 -0.048 0.000 1.011 227 W CA -3.219 54.120 57.345 -0.010 0.000 1.324 227 W CB 0.701 30.144 29.460 -0.028 0.000 1.372 227 W HN 0.104 nan 8.180 nan 0.000 0.323 228 P HA 0.214 nan 4.420 nan 0.000 0.261 228 P C 0.930 178.261 177.300 0.052 0.000 1.183 228 P CA 2.632 65.790 63.100 0.096 0.000 0.761 228 P CB 0.679 32.438 31.700 0.099 0.000 0.785 229 G N 2.000 110.736 108.800 -0.106 0.000 2.234 229 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.235 229 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.235 229 G C 1.060 175.719 174.900 -0.403 0.000 0.997 229 G CA 0.141 45.139 45.100 -0.171 0.000 0.623 229 G HN 0.492 nan 8.290 nan 0.000 0.514 230 V N 2.038 121.539 119.914 -0.689 0.000 2.278 230 V HA -0.205 3.914 4.120 -0.002 0.000 0.251 230 V C 3.156 178.695 176.094 -0.925 0.000 1.062 230 V CA 4.261 65.923 62.300 -1.063 0.000 1.038 230 V CB -0.696 30.374 31.823 -1.256 0.000 0.646 230 V HN 1.262 nan 8.190 nan 0.000 0.447 231 T N -3.197 110.796 114.554 -0.934 0.000 3.025 231 T HA -0.080 4.269 4.350 -0.002 0.000 0.270 231 T C 1.515 175.899 174.700 -0.527 0.000 1.126 231 T CA 1.552 62.954 62.100 -1.165 0.000 1.105 231 T CB -0.317 68.126 68.868 -0.708 0.000 0.884 231 T HN 0.481 nan 8.240 nan 0.000 0.522 232 S N 0.618 116.105 115.700 -0.355 0.000 2.540 232 S HA 0.415 4.884 4.470 -0.002 0.000 0.218 232 S C 0.631 175.168 174.600 -0.106 0.000 0.977 232 S CA -0.429 57.670 58.200 -0.167 0.000 0.918 232 S CB -0.219 62.905 63.200 -0.126 0.000 0.806 232 S HN 0.533 nan 8.310 nan 0.000 0.496 233 M N 1.828 121.344 119.600 -0.139 0.000 2.245 233 M HA 0.155 4.634 4.480 -0.002 0.000 0.330 233 M C -1.699 174.623 176.300 0.037 0.000 1.098 233 M CA -1.597 53.674 55.300 -0.047 0.000 1.172 233 M CB -0.193 32.353 32.600 -0.090 0.000 1.467 233 M HN -0.165 nan 8.290 nan 0.000 0.454 234 P HA -0.129 nan 4.420 nan 0.000 0.216 234 P C 0.085 177.417 177.300 0.052 0.000 1.150 234 P CA 1.376 64.503 63.100 0.045 0.000 0.837 234 P CB 0.218 31.945 31.700 0.045 0.000 0.786 235 D N -3.538 116.913 120.400 0.085 0.000 2.479 235 D HA 0.053 4.691 4.640 -0.002 0.000 0.218 235 D C 0.068 176.441 176.300 0.122 0.000 1.177 235 D CA -0.383 53.668 54.000 0.084 0.000 0.830 235 D CB -0.458 40.400 40.800 0.096 0.000 1.014 235 D HN 0.182 nan 8.370 nan 0.000 0.503 236 Y N 2.432 122.733 120.300 0.002 0.000 2.411 236 Y HA 0.154 4.703 4.550 -0.002 0.000 0.333 236 Y C -0.040 175.602 175.900 -0.430 0.000 1.186 236 Y CA 0.070 58.116 58.100 -0.090 0.000 1.381 236 Y CB 0.514 38.921 38.460 -0.088 0.000 1.273 236 Y HN -0.359 nan 8.280 nan 0.000 0.546 237 K N 7.399 126.600 120.400 -1.999 0.000 2.471 237 K HA 0.260 4.579 4.320 -0.002 0.000 0.252 237 K C -2.445 173.368 176.600 -1.311 0.000 0.938 237 K CA -1.900 53.607 56.287 -1.300 0.000 0.796 237 K CB 1.719 33.626 32.500 -0.989 0.000 1.161 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.137 nan 4.420 nan 0.000 0.228 238 P C 0.899 178.054 177.300 -0.242 0.000 1.151 238 P CA 1.064 64.017 63.100 -0.246 0.000 0.770 238 P CB 0.242 31.895 31.700 -0.080 0.000 0.786 239 S N -2.578 112.945 115.700 -0.295 0.000 2.593 239 S HA 0.047 4.516 4.470 -0.002 0.000 0.217 239 S C 0.568 175.140 174.600 -0.046 0.000 0.966 239 S CA -0.370 57.740 58.200 -0.150 0.000 0.914 239 S CB -1.048 62.091 63.200 -0.100 0.000 0.776 239 S HN -0.159 nan 8.310 nan 0.000 0.523 240 F N 3.661 123.527 119.950 -0.140 0.000 2.623 240 F HA 0.306 4.832 4.527 -0.002 0.000 0.383 240 F C -1.968 173.629 175.800 -0.338 0.000 1.077 240 F CA -2.460 55.469 58.000 -0.119 0.000 1.268 240 F CB -0.738 38.244 39.000 -0.029 0.000 1.053 240 F HN 0.066 nan 8.300 nan 0.000 0.571 241 P HA 0.014 nan 4.420 nan 0.000 0.268 241 P C -0.685 176.128 177.300 -0.811 0.000 1.208 241 P CA -0.084 62.510 63.100 -0.845 0.000 0.777 241 P CB 0.515 31.252 31.700 -1.606 0.000 0.875 242 K N 2.529 122.546 120.400 -0.638 0.000 2.296 242 K HA 0.242 4.560 4.320 -0.002 0.000 0.257 242 K C -0.776 175.627 176.600 -0.328 0.000 1.088 242 K CA 0.011 56.084 56.287 -0.357 0.000 0.980 242 K CB -0.001 32.380 32.500 -0.199 0.000 1.430 242 K HN 0.412 nan 8.250 nan 0.000 0.441 243 W N 1.677 122.952 121.300 -0.041 0.000 2.449 243 W HA 0.520 5.179 4.660 -0.002 0.000 0.331 243 W C 0.446 176.975 176.519 0.017 0.000 1.119 243 W CA -1.387 55.954 57.345 -0.006 0.000 1.240 243 W CB 1.149 30.619 29.460 0.016 0.000 1.251 243 W HN 0.395 nan 8.180 nan 0.000 0.576 244 A N 3.326 126.303 122.820 0.262 0.000 2.371 244 A HA 0.386 4.705 4.320 -0.002 0.000 0.257 244 A C 0.337 178.031 177.584 0.182 0.000 1.089 244 A CA -0.516 51.626 52.037 0.175 0.000 0.794 244 A CB 0.353 19.428 19.000 0.124 0.000 1.029 244 A HN 0.695 nan 8.150 nan 0.000 0.488 245 R N 1.371 121.971 120.500 0.168 0.000 2.594 245 R HA 0.184 4.523 4.340 -0.002 0.000 0.272 245 R C -0.282 176.097 176.300 0.131 0.000 1.074 245 R CA 0.096 56.300 56.100 0.173 0.000 1.105 245 R CB 0.335 30.755 30.300 0.199 0.000 1.008 245 R HN 0.850 nan 8.270 nan 0.000 0.472 246 Q N 1.504 121.370 119.800 0.110 0.000 2.205 246 Q HA 0.146 4.484 4.340 -0.002 0.000 0.249 246 Q C -0.952 175.106 176.000 0.098 0.000 0.948 246 Q CA -0.837 55.005 55.803 0.065 0.000 0.895 246 Q CB 1.389 30.127 28.738 -0.001 0.000 1.249 246 Q HN 0.564 nan 8.270 nan 0.000 0.458 247 D N 0.441 120.889 120.400 0.079 0.000 2.372 247 D HA 0.012 4.651 4.640 -0.002 0.000 0.243 247 D C 0.279 176.640 176.300 0.101 0.000 1.121 247 D CA 0.168 54.242 54.000 0.124 0.000 0.898 247 D CB 0.556 41.399 40.800 0.072 0.000 1.202 247 D HN 0.392 nan 8.370 nan 0.000 0.428 248 F N 0.806 120.732 119.950 -0.040 0.000 2.293 248 F HA -0.155 4.371 4.527 -0.003 0.000 0.300 248 F C 2.581 178.326 175.800 -0.092 0.000 1.086 248 F CA 0.860 58.812 58.000 -0.079 0.000 1.375 248 F CB -0.448 38.495 39.000 -0.095 0.000 1.045 248 F HN 0.321 nan 8.300 nan 0.000 0.516 249 S N -0.701 115.043 115.700 0.073 0.000 2.447 249 S HA -0.211 4.257 4.470 -0.002 0.000 0.233 249 S C 1.977 176.549 174.600 -0.047 0.000 1.006 249 S CA 1.043 59.247 58.200 0.007 0.000 0.957 249 S CB -0.489 62.721 63.200 0.017 0.000 0.773 249 S HN 0.459 nan 8.310 nan 0.000 0.507 250 K N 0.755 121.116 120.400 -0.064 0.000 2.314 250 K HA 0.146 4.464 4.320 -0.002 0.000 0.198 250 K C 1.627 178.130 176.600 -0.161 0.000 1.045 250 K CA 0.611 56.842 56.287 -0.094 0.000 0.988 250 K CB 0.022 32.479 32.500 -0.071 0.000 0.783 250 K HN 0.324 nan 8.250 nan 0.000 0.484 251 V N 0.794 120.559 119.914 -0.247 0.000 2.346 251 V HA -0.107 4.012 4.120 -0.002 0.000 0.244 251 V C 1.403 177.299 176.094 -0.330 0.000 1.037 251 V CA 1.372 63.451 62.300 -0.368 0.000 1.029 251 V CB 0.597 32.025 31.823 -0.658 0.000 0.663 251 V HN 0.311 nan 8.190 nan 0.000 0.454 252 V N -1.841 117.904 119.914 -0.282 0.000 2.711 252 V HA 0.467 4.586 4.120 -0.002 0.000 0.335 252 V C -2.532 173.460 176.094 -0.169 0.000 1.235 252 V CA -1.779 60.371 62.300 -0.251 0.000 1.250 252 V CB 0.223 31.849 31.823 -0.329 0.000 1.469 252 V HN 0.311 nan 8.190 nan 0.000 0.646 253 P HA 0.404 nan 4.420 nan 0.000 0.275 253 P C -2.426 174.824 177.300 -0.084 0.000 1.228 253 P CA -1.014 62.033 63.100 -0.088 0.000 0.786 253 P CB 1.177 32.835 31.700 -0.070 0.000 0.927 254 P HA 0.244 nan 4.420 nan 0.000 0.285 254 P C -0.030 177.254 177.300 -0.026 0.000 1.758 254 P CA -0.719 62.358 63.100 -0.038 0.000 1.278 254 P CB 0.110 31.796 31.700 -0.023 0.000 1.620 255 L N 2.456 123.648 121.223 -0.051 0.000 2.615 255 L HA -0.029 4.309 4.340 -0.002 0.000 0.284 255 L C 0.573 177.437 176.870 -0.010 0.000 1.237 255 L CA 0.589 55.405 54.840 -0.039 0.000 0.905 255 L CB -0.310 41.661 42.059 -0.147 0.000 1.149 255 L HN 0.144 nan 8.230 nan 0.000 0.499 256 D N 1.786 122.213 120.400 0.045 0.000 2.384 256 D HA 0.033 4.671 4.640 -0.002 0.000 0.244 256 D C 0.785 177.105 176.300 0.034 0.000 1.251 256 D CA -0.196 53.837 54.000 0.055 0.000 0.961 256 D CB 0.428 41.289 40.800 0.102 0.000 1.116 256 D HN 0.611 nan 8.370 nan 0.000 0.484 257 E N -0.540 119.684 120.200 0.040 0.000 2.072 257 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 257 E C 1.185 177.806 176.600 0.035 0.000 0.985 257 E CA 1.367 57.781 56.400 0.023 0.000 0.801 257 E CB -0.235 29.481 29.700 0.026 0.000 0.750 257 E HN 0.464 nan 8.360 nan 0.000 0.452 258 D N -0.616 119.846 120.400 0.103 0.000 2.104 258 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 258 D C 1.843 178.139 176.300 -0.008 0.000 0.994 258 D CA 1.556 55.678 54.000 0.203 0.000 0.830 258 D CB -0.688 40.318 40.800 0.344 0.000 0.959 258 D HN 0.378 nan 8.370 nan 0.000 0.452 259 G N 0.700 109.368 108.800 -0.219 0.000 2.421 259 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 259 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 259 G C 1.758 176.419 174.900 -0.398 0.000 1.171 259 G CA 0.479 45.120 45.100 -0.765 0.000 0.775 259 G HN 0.221 nan 8.290 nan 0.000 0.543 260 R N 0.249 120.620 120.500 -0.215 0.000 2.083 260 R HA -0.079 4.259 4.340 -0.002 0.000 0.237 260 R C 2.954 179.116 176.300 -0.230 0.000 1.137 260 R CA 1.454 57.467 56.100 -0.144 0.000 0.951 260 R CB -0.596 29.677 30.300 -0.044 0.000 0.851 260 R HN 0.420 nan 8.270 nan 0.000 0.434 261 S N 1.113 116.714 115.700 -0.165 0.000 2.369 261 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 261 S C 1.948 176.437 174.600 -0.185 0.000 1.043 261 S CA 1.664 59.794 58.200 -0.117 0.000 1.074 261 S CB -0.315 62.938 63.200 0.088 0.000 0.962 261 S HN 0.283 nan 8.310 nan 0.000 0.433 262 L N 1.236 122.243 121.223 -0.360 0.000 2.042 262 L HA 0.031 4.370 4.340 -0.002 0.000 0.210 262 L C 2.236 178.937 176.870 -0.283 0.000 1.076 262 L CA 1.983 56.478 54.840 -0.575 0.000 0.749 262 L CB -0.948 40.512 42.059 -0.997 0.000 0.893 262 L HN 0.502 nan 8.230 nan 0.000 0.432 263 L N -1.078 120.033 121.223 -0.186 0.000 2.083 263 L HA -0.155 4.183 4.340 -0.002 0.000 0.209 263 L C 2.651 179.416 176.870 -0.176 0.000 1.083 263 L CA 2.033 56.829 54.840 -0.073 0.000 0.752 263 L CB -0.952 41.042 42.059 -0.108 0.000 0.899 263 L HN 0.460 nan 8.230 nan 0.000 0.433 264 S N -1.025 114.421 115.700 -0.424 0.000 2.359 264 S HA -0.265 4.204 4.470 -0.002 0.000 0.224 264 S C 1.974 176.213 174.600 -0.601 0.000 1.035 264 S CA 1.768 59.542 58.200 -0.709 0.000 1.018 264 S CB -0.226 62.485 63.200 -0.816 0.000 0.876 264 S HN 0.693 nan 8.310 nan 0.000 0.448 265 Q N -0.415 119.054 119.800 -0.551 0.000 2.230 265 Q HA 0.087 4.426 4.340 -0.002 0.000 0.202 265 Q C 2.096 177.847 176.000 -0.414 0.000 0.963 265 Q CA 1.083 56.468 55.803 -0.697 0.000 0.866 265 Q CB -0.124 28.455 28.738 -0.265 0.000 0.931 265 Q HN 0.606 nan 8.270 nan 0.000 0.452 266 M N -0.195 119.265 119.600 -0.233 0.000 2.492 266 M HA -0.032 4.447 4.480 -0.002 0.000 0.262 266 M C 0.985 177.218 176.300 -0.112 0.000 1.090 266 M CA 0.935 56.176 55.300 -0.098 0.000 1.110 266 M CB 0.388 32.958 32.600 -0.049 0.000 1.407 266 M HN 0.112 nan 8.290 nan 0.000 0.470 267 L N -1.226 119.872 121.223 -0.208 0.000 2.965 267 L HA 0.221 4.559 4.340 -0.002 0.000 0.254 267 L C -0.101 176.803 176.870 0.058 0.000 1.220 267 L CA -0.388 54.308 54.840 -0.239 0.000 1.023 267 L CB -0.524 41.328 42.059 -0.344 0.000 1.355 267 L HN 0.205 nan 8.230 nan 0.000 0.545 268 H N -1.150 117.961 119.070 0.068 0.000 2.964 268 H HA -0.062 4.492 4.556 -0.002 0.000 0.328 268 H C 0.531 175.882 175.328 0.038 0.000 1.030 268 H CA -0.201 55.869 56.048 0.038 0.000 1.445 268 H CB 1.001 30.772 29.762 0.015 0.000 1.449 268 H HN 0.043 nan 8.280 nan 0.000 0.581 269 Y N 0.942 121.319 120.300 0.128 0.000 2.070 269 Y HA -0.228 4.321 4.550 -0.002 0.000 0.280 269 Y C 1.478 176.781 175.900 -0.995 0.000 1.148 269 Y CA 1.523 59.450 58.100 -0.288 0.000 1.125 269 Y CB -0.168 38.252 38.460 -0.068 0.000 0.975 269 Y HN 0.652 nan 8.280 nan 0.000 0.492 270 D N 0.434 120.460 120.400 -0.622 0.000 2.358 270 D HA 0.024 4.662 4.640 -0.002 0.000 0.258 270 D C -1.981 174.091 176.300 -0.379 0.000 1.223 270 D CA -1.912 51.588 54.000 -0.833 0.000 0.886 270 D CB 1.239 41.853 40.800 -0.310 0.000 1.120 270 D HN 0.023 nan 8.370 nan 0.000 0.482 271 P HA -0.094 nan 4.420 nan 0.000 0.219 271 P C 0.448 177.754 177.300 0.010 0.000 1.146 271 P CA 1.088 64.150 63.100 -0.063 0.000 0.808 271 P CB 0.238 31.956 31.700 0.030 0.000 0.779 272 N N -0.965 117.739 118.700 0.007 0.000 2.409 272 N HA -0.045 4.694 4.740 -0.002 0.000 0.179 272 N C 1.427 176.958 175.510 0.035 0.000 1.032 272 N CA 0.764 53.835 53.050 0.036 0.000 0.898 272 N CB -0.218 38.297 38.487 0.048 0.000 0.971 272 N HN 0.179 nan 8.380 nan 0.000 0.441 273 K N 0.230 120.638 120.400 0.013 0.000 2.262 273 K HA 0.085 4.403 4.320 -0.002 0.000 0.200 273 K C 0.573 177.280 176.600 0.178 0.000 1.049 273 K CA -0.049 56.254 56.287 0.028 0.000 0.979 273 K CB 0.291 32.713 32.500 -0.130 0.000 0.773 273 K HN 0.067 nan 8.250 nan 0.000 0.474 274 R N 2.089 122.692 120.500 0.172 0.000 2.585 274 R HA 0.043 4.382 4.340 -0.002 0.000 0.275 274 R C -0.038 176.356 176.300 0.156 0.000 1.018 274 R CA -0.011 56.214 56.100 0.208 0.000 1.072 274 R CB 0.208 30.606 30.300 0.162 0.000 0.953 274 R HN 0.112 nan 8.270 nan 0.000 0.419 275 I N 3.304 123.947 120.570 0.121 0.000 2.752 275 I HA -0.081 4.087 4.170 -0.002 0.000 0.287 275 I C 0.344 176.528 176.117 0.113 0.000 1.188 275 I CA 0.453 61.818 61.300 0.108 0.000 1.427 275 I CB 0.749 38.797 38.000 0.079 0.000 1.365 275 I HN 0.807 nan 8.210 nan 0.000 0.585 276 S N 5.864 121.632 115.700 0.113 0.000 2.603 276 S HA 0.366 4.835 4.470 -0.002 0.000 0.268 276 S C 1.100 175.776 174.600 0.128 0.000 1.317 276 S CA -0.188 58.086 58.200 0.122 0.000 1.012 276 S CB 1.652 64.915 63.200 0.105 0.000 0.926 276 S HN 0.834 nan 8.310 nan 0.000 0.539 277 A N 1.968 124.880 122.820 0.154 0.000 1.873 277 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 277 A C 2.134 179.749 177.584 0.053 0.000 1.193 277 A CA 2.141 54.236 52.037 0.095 0.000 0.629 277 A CB -1.153 17.893 19.000 0.076 0.000 0.826 277 A HN 0.855 nan 8.150 nan 0.000 0.447 278 K N -0.200 120.237 120.400 0.061 0.000 2.097 278 K HA 0.019 4.337 4.320 -0.002 0.000 0.206 278 K C 1.961 178.604 176.600 0.071 0.000 1.049 278 K CA 1.511 57.823 56.287 0.042 0.000 0.933 278 K CB -0.487 32.041 32.500 0.046 0.000 0.717 278 K HN 0.390 nan 8.250 nan 0.000 0.442 279 A N 0.025 122.902 122.820 0.095 0.000 1.968 279 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 279 A C 2.260 179.948 177.584 0.173 0.000 1.169 279 A CA 1.532 53.641 52.037 0.121 0.000 0.638 279 A CB -0.718 18.350 19.000 0.114 0.000 0.812 279 A HN 0.345 nan 8.150 nan 0.000 0.446 280 A N -0.041 122.881 122.820 0.169 0.000 1.969 280 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 280 A C 2.032 179.836 177.584 0.366 0.000 1.169 280 A CA 1.299 53.483 52.037 0.245 0.000 0.635 280 A CB -0.602 18.509 19.000 0.185 0.000 0.810 280 A HN 0.465 nan 8.150 nan 0.000 0.445 281 L N -1.028 120.302 121.223 0.178 0.000 2.261 281 L HA -0.210 4.128 4.340 -0.002 0.000 0.216 281 L C 2.611 179.681 176.870 0.334 0.000 1.114 281 L CA 0.991 55.896 54.840 0.109 0.000 0.777 281 L CB -0.276 41.719 42.059 -0.106 0.000 0.910 281 L HN 0.453 nan 8.230 nan 0.000 0.440 282 A N -2.560 120.442 122.820 0.303 0.000 2.308 282 A HA -0.005 4.313 4.320 -0.002 0.000 0.217 282 A C 0.921 178.689 177.584 0.307 0.000 1.216 282 A CA -0.206 51.990 52.037 0.266 0.000 0.864 282 A CB -0.443 18.657 19.000 0.167 0.000 0.902 282 A HN 0.304 nan 8.150 nan 0.000 0.499 283 H N 0.643 119.893 119.070 0.300 0.000 2.690 283 H HA 0.131 4.685 4.556 -0.003 0.000 0.365 283 H C -1.839 173.596 175.328 0.178 0.000 1.142 283 H CA -1.124 55.048 56.048 0.205 0.000 1.417 283 H CB 1.216 31.084 29.762 0.176 0.000 1.446 283 H HN -0.024 nan 8.280 nan 0.000 0.599 284 P HA -0.147 nan 4.420 nan 0.000 0.220 284 P C 1.416 178.822 177.300 0.177 0.000 1.148 284 P CA 0.731 63.852 63.100 0.035 0.000 0.803 284 P CB -0.190 31.442 31.700 -0.112 0.000 0.782 285 F N -0.222 119.828 119.950 0.166 0.000 2.192 285 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 285 F C 1.442 177.062 175.800 -0.300 0.000 1.079 285 F CA 1.466 59.374 58.000 -0.152 0.000 1.303 285 F CB -0.719 38.012 39.000 -0.449 0.000 1.024 285 F HN -0.167 nan 8.300 nan 0.000 0.494 286 F N -0.067 119.959 119.950 0.127 0.000 2.773 286 F HA 0.083 4.609 4.527 -0.003 0.000 0.304 286 F C 2.148 177.862 175.800 -0.143 0.000 1.129 286 F CA 0.288 58.234 58.000 -0.090 0.000 1.378 286 F CB -1.221 37.833 39.000 0.090 0.000 1.095 286 F HN 0.012 nan 8.300 nan 0.000 0.565 287 Q N 1.569 121.389 119.800 0.033 0.000 2.062 287 Q HA -0.238 4.101 4.340 -0.002 0.000 0.209 287 Q C 0.807 176.770 176.000 -0.061 0.000 0.996 287 Q CA 2.252 58.053 55.803 -0.002 0.000 0.859 287 Q CB -0.241 28.493 28.738 -0.008 0.000 0.920 287 Q HN 0.404 nan 8.270 nan 0.000 0.415 288 D N -0.530 119.804 120.400 -0.109 0.000 3.058 288 D HA 0.123 4.762 4.640 -0.002 0.000 0.272 288 D C -0.435 175.762 176.300 -0.172 0.000 1.350 288 D CA -0.339 53.587 54.000 -0.124 0.000 0.863 288 D CB -0.446 40.289 40.800 -0.108 0.000 1.064 288 D HN 0.094 nan 8.370 nan 0.000 0.488 289 V N -0.169 119.615 119.914 -0.218 0.000 2.843 289 V HA 0.486 4.605 4.120 -0.002 0.000 0.305 289 V C 1.115 177.075 176.094 -0.224 0.000 1.065 289 V CA -0.120 62.010 62.300 -0.284 0.000 1.116 289 V CB 0.534 31.999 31.823 -0.597 0.000 0.968 289 V HN 0.567 nan 8.190 nan 0.000 0.487 290 T N 0.076 114.522 114.554 -0.179 0.000 2.669 290 T HA 0.588 4.936 4.350 -0.002 0.000 0.283 290 T C -0.647 173.994 174.700 -0.098 0.000 1.019 290 T CA -0.921 61.105 62.100 -0.124 0.000 1.039 290 T CB 2.069 70.881 68.868 -0.092 0.000 1.374 290 T HN 0.704 nan 8.240 nan 0.000 0.523 291 K N 1.820 122.181 120.400 -0.064 0.000 2.753 291 K HA 0.444 4.763 4.320 -0.002 0.000 0.185 291 K C -2.665 173.910 176.600 -0.040 0.000 1.071 291 K CA -1.584 54.680 56.287 -0.039 0.000 0.999 291 K CB 0.368 32.861 32.500 -0.011 0.000 1.244 291 K HN 0.417 nan 8.250 nan 0.000 0.594 292 P HA 0.023 nan 4.420 nan 0.000 0.273 292 P C -0.803 176.470 177.300 -0.044 0.000 1.250 292 P CA -0.693 62.376 63.100 -0.052 0.000 0.793 292 P CB 0.678 32.339 31.700 -0.066 0.000 1.011 293 V N -2.352 117.551 119.914 -0.018 0.000 2.513 293 V HA 0.674 4.793 4.120 -0.002 0.000 0.299 293 V C -2.257 173.849 176.094 0.020 0.000 1.035 293 V CA -2.195 60.103 62.300 -0.004 0.000 0.889 293 V CB 0.998 32.825 31.823 0.007 0.000 0.988 293 V HN 0.482 nan 8.190 nan 0.000 0.440 294 P HA 0.326 nan 4.420 nan 0.000 0.278 294 P C -0.851 176.532 177.300 0.139 0.000 1.258 294 P CA -0.233 62.915 63.100 0.080 0.000 0.811 294 P CB 0.451 32.064 31.700 -0.145 0.000 1.063 295 H N 0.754 119.905 119.070 0.135 0.000 2.911 295 H HA 0.511 5.066 4.556 -0.002 0.000 0.273 295 H C -0.239 175.190 175.328 0.168 0.000 1.157 295 H CA -0.975 55.142 56.048 0.115 0.000 1.402 295 H CB -0.633 29.187 29.762 0.097 0.000 1.463 295 H HN 0.218 nan 8.280 nan 0.000 0.475 296 L N 1.244 122.454 121.223 -0.022 0.000 2.322 296 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 296 L C -0.343 176.520 176.870 -0.011 0.000 1.014 296 L CA -1.092 53.718 54.840 -0.049 0.000 0.815 296 L CB 1.946 43.959 42.059 -0.076 0.000 1.247 296 L HN 0.509 nan 8.230 nan 0.000 0.421 297 R N 4.303 124.805 120.500 0.004 0.000 2.198 297 R HA 0.645 4.983 4.340 -0.002 0.000 0.339 297 R C -0.742 175.574 176.300 0.027 0.000 1.020 297 R CA -0.399 55.716 56.100 0.026 0.000 0.864 297 R CB 0.847 31.174 30.300 0.046 0.000 1.105 297 R HN 0.688 nan 8.270 nan 0.000 0.463 298 L N 0.000 121.230 121.223 0.012 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.855 54.840 0.025 0.000 0.813 298 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502