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 1ol1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.291 0.000 1.302 2 E N 0.169 120.364 120.200 -0.008 0.000 2.274 2 E HA 0.107 4.456 4.350 -0.001 0.000 0.194 2 E C 1.067 177.632 176.600 -0.057 0.000 0.996 2 E CA 1.077 57.459 56.400 -0.030 0.000 0.840 2 E CB -0.215 29.463 29.700 -0.036 0.000 0.772 2 E HN 0.459 nan 8.360 nan 0.000 0.491 3 N N -0.193 118.445 118.700 -0.104 0.000 2.412 3 N HA 0.037 4.776 4.740 -0.001 0.000 0.184 3 N C -0.723 174.520 175.510 -0.444 0.000 1.101 3 N CA 0.369 53.238 53.050 -0.302 0.000 0.881 3 N CB 0.307 38.540 38.487 -0.423 0.000 0.969 3 N HN 0.083 nan 8.380 nan 0.000 0.459 4 F N 0.620 120.519 119.950 -0.085 0.000 2.444 4 F HA 0.338 4.864 4.527 -0.001 0.000 0.342 4 F C 0.434 176.188 175.800 -0.077 0.000 1.121 4 F CA -1.004 56.949 58.000 -0.078 0.000 0.997 4 F CB 1.649 40.593 39.000 -0.094 0.000 1.130 4 F HN -0.267 nan 8.300 nan 0.000 0.454 5 Q N 3.483 123.345 119.800 0.103 0.000 2.333 5 Q HA 0.366 4.705 4.340 -0.001 0.000 0.265 5 Q C -1.092 174.936 176.000 0.045 0.000 0.989 5 Q CA -0.721 55.107 55.803 0.042 0.000 0.842 5 Q CB 1.079 29.821 28.738 0.007 0.000 1.262 5 Q HN 0.459 nan 8.270 nan 0.000 0.451 6 K N 2.633 123.036 120.400 0.004 0.000 2.379 6 K HA 0.098 4.417 4.320 -0.001 0.000 0.284 6 K C 0.078 176.701 176.600 0.039 0.000 1.044 6 K CA -0.142 56.139 56.287 -0.010 0.000 0.974 6 K CB 1.131 33.523 32.500 -0.180 0.000 0.962 6 K HN 0.495 nan 8.250 nan 0.000 0.474 7 V N 2.531 122.498 119.914 0.088 0.000 2.788 7 V HA 0.008 4.127 4.120 -0.001 0.000 0.241 7 V C 0.014 176.180 176.094 0.120 0.000 1.083 7 V CA 1.133 63.478 62.300 0.074 0.000 1.103 7 V CB 0.045 31.890 31.823 0.037 0.000 0.800 7 V HN 1.005 nan 8.190 nan 0.000 0.476 8 E N -0.215 120.105 120.200 0.200 0.000 2.389 8 E HA 0.198 4.548 4.350 -0.001 0.000 0.281 8 E C -1.113 175.641 176.600 0.257 0.000 1.111 8 E CA -0.811 55.727 56.400 0.230 0.000 0.869 8 E CB 0.875 30.654 29.700 0.133 0.000 1.259 8 E HN 0.111 nan 8.360 nan 0.000 0.434 9 K N 3.554 124.019 120.400 0.108 0.000 2.258 9 K HA 0.332 4.651 4.320 -0.001 0.000 0.284 9 K C 0.475 177.009 176.600 -0.109 0.000 1.051 9 K CA -0.501 55.627 56.287 -0.266 0.000 0.923 9 K CB 0.712 32.936 32.500 -0.460 0.000 1.046 9 K HN 0.620 nan 8.250 nan 0.000 0.474 10 I N 1.323 121.840 120.570 -0.088 0.000 3.762 10 I HA 0.419 4.588 4.170 -0.001 0.000 0.333 10 I C 0.120 176.203 176.117 -0.057 0.000 1.566 10 I CA 0.003 61.301 61.300 -0.003 0.000 1.129 10 I CB -0.293 37.769 38.000 0.104 0.000 1.218 10 I HN 0.915 nan 8.210 nan 0.000 0.456 11 G N 1.912 110.648 108.800 -0.107 0.000 2.298 11 G HA2 0.101 4.060 3.960 -0.001 0.000 0.309 11 G HA3 0.101 4.060 3.960 -0.001 0.000 0.309 11 G C -0.969 173.852 174.900 -0.131 0.000 1.279 11 G CA -0.027 45.012 45.100 -0.101 0.000 1.042 11 G HN 0.902 nan 8.290 nan 0.000 0.480 12 E N -2.609 117.526 120.200 -0.108 0.000 2.100 12 E HA 0.529 4.878 4.350 -0.001 0.000 0.252 12 E C 0.201 176.753 176.600 -0.080 0.000 1.526 12 E CA 0.311 56.654 56.400 -0.096 0.000 0.947 12 E CB 0.383 30.031 29.700 -0.087 0.000 1.510 12 E HN 2.602 nan 8.360 nan 0.000 0.472 13 G N 0.294 109.061 108.800 -0.055 0.000 2.451 13 G HA2 0.109 4.068 3.960 -0.001 0.000 0.083 13 G HA3 0.109 4.068 3.960 -0.001 0.000 0.083 13 G C -0.058 174.835 174.900 -0.012 0.000 1.107 13 G CA 0.010 45.081 45.100 -0.047 0.000 1.117 13 G HN 0.764 nan 8.290 nan 0.000 0.454 14 T N -0.312 114.224 114.554 -0.029 0.000 2.649 14 T HA 0.313 4.662 4.350 -0.001 0.000 0.337 14 T C 1.429 176.247 174.700 0.197 0.000 1.070 14 T CA 1.779 63.919 62.100 0.067 0.000 1.052 14 T CB -0.307 68.551 68.868 -0.017 0.000 0.994 14 T HN 1.284 nan 8.240 nan 0.000 0.544 15 Y N -0.032 120.273 120.300 0.009 0.000 2.698 15 Y HA -0.276 4.273 4.550 -0.002 0.000 0.481 15 Y C 1.093 176.996 175.900 0.005 0.000 1.043 15 Y CA 1.802 59.909 58.100 0.011 0.000 3.048 15 Y CB -2.009 36.467 38.460 0.026 0.000 1.026 15 Y HN 1.310 nan 8.280 nan 0.000 0.592 16 G N -2.667 106.258 108.800 0.208 0.000 2.328 16 G HA2 0.568 4.527 3.960 -0.001 0.000 0.299 16 G HA3 0.568 4.527 3.960 -0.001 0.000 0.299 16 G C -0.782 174.160 174.900 0.070 0.000 1.435 16 G CA 0.004 45.165 45.100 0.102 0.000 0.865 16 G HN 1.336 nan 8.290 nan 0.000 0.601 17 V N -2.816 117.107 119.914 0.016 0.000 3.299 17 V HA 0.071 4.190 4.120 -0.001 0.000 0.255 17 V C 0.300 176.352 176.094 -0.070 0.000 1.901 17 V CA 0.284 62.529 62.300 -0.092 0.000 1.767 17 V CB -1.069 30.783 31.823 0.048 0.000 0.906 17 V HN 1.626 nan 8.190 nan 0.000 0.402 18 V N 6.186 125.955 119.914 -0.242 0.000 2.482 18 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 18 V C -0.526 175.470 176.094 -0.163 0.000 1.026 18 V CA -0.557 61.705 62.300 -0.062 0.000 0.856 18 V CB 1.514 33.303 31.823 -0.057 0.000 1.001 18 V HN 0.794 nan 8.190 nan 0.000 0.424 19 Y N 2.141 122.501 120.300 0.100 0.000 2.387 19 Y HA 0.495 5.044 4.550 -0.002 0.000 0.330 19 Y C 0.562 176.538 175.900 0.128 0.000 1.133 19 Y CA -0.809 57.352 58.100 0.103 0.000 1.152 19 Y CB 1.289 39.804 38.460 0.091 0.000 1.215 19 Y HN 0.511 nan 8.280 nan 0.000 0.466 20 K N 1.723 122.285 120.400 0.270 0.000 2.382 20 K HA 0.626 4.945 4.320 -0.001 0.000 0.275 20 K C -0.915 175.755 176.600 0.116 0.000 1.009 20 K CA 0.026 56.405 56.287 0.153 0.000 0.970 20 K CB 0.254 32.772 32.500 0.030 0.000 0.934 20 K HN 0.849 nan 8.250 nan 0.000 0.479 21 A N 3.379 126.231 122.820 0.053 0.000 2.608 21 A HA 0.453 4.772 4.320 -0.001 0.000 0.292 21 A C -1.603 176.031 177.584 0.084 0.000 1.066 21 A CA -1.044 51.041 52.037 0.079 0.000 0.676 21 A CB 1.147 20.227 19.000 0.133 0.000 1.277 21 A HN 0.899 nan 8.150 nan 0.000 0.413 22 R N 1.461 122.006 120.500 0.076 0.000 2.514 22 R HA 0.520 4.859 4.340 -0.001 0.000 0.301 22 R C -0.859 175.459 176.300 0.029 0.000 0.962 22 R CA -0.725 55.400 56.100 0.042 0.000 0.882 22 R CB 1.239 31.526 30.300 -0.022 0.000 1.143 22 R HN 0.595 nan 8.270 nan 0.000 0.452 23 N N 2.648 121.319 118.700 -0.049 0.000 2.438 23 N HA -0.030 4.709 4.740 -0.001 0.000 0.267 23 N C -0.022 175.358 175.510 -0.216 0.000 1.222 23 N CA 0.268 53.124 53.050 -0.323 0.000 0.930 23 N CB 0.961 39.260 38.487 -0.313 0.000 1.083 23 N HN 0.648 nan 8.380 nan 0.000 0.476 24 K N 3.321 123.583 120.400 -0.230 0.000 2.515 24 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 24 K C 1.111 177.634 176.600 -0.129 0.000 1.038 24 K CA 0.601 56.804 56.287 -0.140 0.000 0.967 24 K CB 0.425 32.853 32.500 -0.120 0.000 0.780 24 K HN 0.559 nan 8.250 nan 0.000 0.483 25 L N -0.435 120.689 121.223 -0.165 0.000 2.362 25 L HA -0.034 4.306 4.340 -0.001 0.000 0.204 25 L C 2.407 179.218 176.870 -0.098 0.000 1.060 25 L CA 0.988 55.752 54.840 -0.127 0.000 0.827 25 L CB -0.093 41.877 42.059 -0.149 0.000 1.027 25 L HN 0.220 nan 8.230 nan 0.000 0.474 26 T N -4.621 109.869 114.554 -0.107 0.000 3.046 26 T HA 0.258 4.607 4.350 -0.001 0.000 0.242 26 T C 1.462 176.129 174.700 -0.055 0.000 1.018 26 T CA 0.793 62.850 62.100 -0.072 0.000 1.131 26 T CB 0.866 69.694 68.868 -0.066 0.000 0.904 26 T HN 0.348 nan 8.240 nan 0.000 0.459 27 G N 1.194 109.956 108.800 -0.064 0.000 2.201 27 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.212 27 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.212 27 G C -0.099 174.784 174.900 -0.029 0.000 0.994 27 G CA 0.131 45.203 45.100 -0.045 0.000 0.644 27 G HN 0.851 nan 8.290 nan 0.000 0.508 28 E N 0.398 120.587 120.200 -0.018 0.000 2.459 28 E HA 0.334 4.683 4.350 -0.001 0.000 0.264 28 E C -0.003 176.604 176.600 0.012 0.000 1.055 28 E CA 0.122 56.528 56.400 0.010 0.000 0.957 28 E CB 0.589 30.311 29.700 0.037 0.000 0.952 28 E HN 0.184 nan 8.360 nan 0.000 0.448 29 V N 5.233 125.144 119.914 -0.005 0.000 2.417 29 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 29 V C -0.130 175.962 176.094 -0.003 0.000 1.024 29 V CA -0.451 61.805 62.300 -0.074 0.000 0.861 29 V CB 1.188 32.860 31.823 -0.251 0.000 0.985 29 V HN 0.562 nan 8.190 nan 0.000 0.436 30 V N 2.060 122.000 119.914 0.043 0.000 3.102 30 V HA 1.007 5.126 4.120 -0.001 0.000 0.312 30 V C -0.125 176.093 176.094 0.207 0.000 1.135 30 V CA -1.125 61.270 62.300 0.157 0.000 1.022 30 V CB 2.041 33.960 31.823 0.161 0.000 1.056 30 V HN 0.991 nan 8.190 nan 0.000 0.436 31 A N 2.783 125.784 122.820 0.301 0.000 2.249 31 A HA 0.775 5.094 4.320 -0.001 0.000 0.314 31 A C -0.469 177.266 177.584 0.253 0.000 1.290 31 A CA -0.487 51.728 52.037 0.296 0.000 0.893 31 A CB 0.100 19.256 19.000 0.260 0.000 1.165 31 A HN 0.942 nan 8.150 nan 0.000 0.530 32 L N 2.735 124.083 121.223 0.209 0.000 2.283 32 L HA 0.239 4.578 4.340 -0.001 0.000 0.287 32 L C 0.565 177.603 176.870 0.281 0.000 1.073 32 L CA -0.289 54.668 54.840 0.196 0.000 0.822 32 L CB 0.821 42.973 42.059 0.154 0.000 1.186 32 L HN 0.682 nan 8.230 nan 0.000 0.436 33 K N 4.167 124.752 120.400 0.308 0.000 2.349 33 K HA 0.117 4.436 4.320 -0.001 0.000 0.288 33 K C -0.292 176.460 176.600 0.254 0.000 1.058 33 K CA -0.075 56.382 56.287 0.283 0.000 0.953 33 K CB 0.417 33.137 32.500 0.366 0.000 0.997 33 K HN 0.284 nan 8.250 nan 0.000 0.477 34 K N 6.446 126.969 120.400 0.204 0.000 2.414 34 K HA 0.260 4.579 4.320 -0.001 0.000 0.251 34 K C -0.917 175.690 176.600 0.012 0.000 1.037 34 K CA -0.449 55.852 56.287 0.025 0.000 0.980 34 K CB 0.423 32.968 32.500 0.075 0.000 1.280 34 K HN 0.562 nan 8.250 nan 0.000 0.451 35 I N 4.349 124.895 120.570 -0.041 0.000 2.365 35 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 35 I C 1.298 177.351 176.117 -0.107 0.000 1.004 35 I CA -0.900 60.372 61.300 -0.047 0.000 1.311 35 I CB 1.244 39.144 38.000 -0.167 0.000 1.401 35 I HN 0.481 nan 8.210 nan 0.000 0.491 36 R N 3.805 124.268 120.500 -0.062 0.000 2.057 36 R HA 0.296 4.635 4.340 -0.001 0.000 0.229 36 R C -0.053 176.213 176.300 -0.057 0.000 1.136 36 R CA 0.179 56.249 56.100 -0.051 0.000 0.952 36 R CB -0.592 29.700 30.300 -0.014 0.000 0.848 36 R HN 0.652 nan 8.270 nan 0.000 0.430 37 L N 0.871 122.062 121.223 -0.052 0.000 1.383 37 L HA -0.148 4.191 4.340 -0.001 0.000 0.492 37 L C -1.334 175.522 176.870 -0.024 0.000 1.002 37 L CA -0.026 54.789 54.840 -0.040 0.000 1.155 37 L CB -0.014 42.025 42.059 -0.034 0.000 1.740 37 L HN 0.203 nan 8.230 nan 0.000 0.964 38 D N 2.368 122.756 120.400 -0.020 0.000 2.479 38 D HA 0.398 5.037 4.640 -0.001 0.000 0.247 38 D C 1.272 177.568 176.300 -0.008 0.000 1.119 38 D CA 0.350 54.343 54.000 -0.012 0.000 0.922 38 D CB 0.924 41.717 40.800 -0.011 0.000 1.014 38 D HN 0.588 nan 8.370 nan 0.000 0.510 39 T N 0.083 114.634 114.554 -0.006 0.000 3.072 39 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 39 T C 1.312 176.011 174.700 -0.003 0.000 1.127 39 T CA 0.935 63.033 62.100 -0.003 0.000 1.107 39 T CB 0.152 69.016 68.868 -0.006 0.000 0.910 39 T HN 0.443 nan 8.240 nan 0.000 0.513 40 E N 1.044 121.242 120.200 -0.003 0.000 2.251 40 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 40 E C 0.870 177.469 176.600 -0.002 0.000 0.964 40 E CA 0.406 56.805 56.400 -0.002 0.000 0.868 40 E CB 0.352 30.051 29.700 -0.002 0.000 0.828 40 E HN 0.292 nan 8.360 nan 0.000 0.481 41 T N -0.295 114.257 114.554 -0.003 0.000 3.884 41 T HA 0.217 4.566 4.350 -0.001 0.000 0.284 41 T C -0.575 174.123 174.700 -0.004 0.000 0.961 41 T CA 0.230 62.329 62.100 -0.003 0.000 1.071 41 T CB 0.531 69.398 68.868 -0.002 0.000 1.121 41 T HN 0.391 nan 8.240 nan 0.000 0.496 42 E N 0.034 120.231 120.200 -0.005 0.000 1.828 42 E HA 0.369 4.718 4.350 -0.001 0.000 0.253 42 E C 0.823 177.418 176.600 -0.009 0.000 1.065 42 E CA 1.025 57.421 56.400 -0.008 0.000 1.718 42 E CB -0.393 29.301 29.700 -0.010 0.000 3.776 42 E HN 0.484 nan 8.360 nan 0.000 0.951 43 G N 0.054 108.848 108.800 -0.010 0.000 2.443 43 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.209 43 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.209 43 G C -0.806 174.083 174.900 -0.018 0.000 1.176 43 G CA -0.366 44.730 45.100 -0.007 0.000 1.074 43 G HN 0.817 nan 8.290 nan 0.000 0.577 44 V N 4.006 123.907 119.914 -0.022 0.000 2.488 44 V HA 0.466 4.586 4.120 -0.001 0.000 0.277 44 V C -1.151 174.901 176.094 -0.070 0.000 1.046 44 V CA -0.404 61.861 62.300 -0.058 0.000 0.986 44 V CB 0.997 32.780 31.823 -0.066 0.000 0.989 44 V HN 0.696 nan 8.190 nan 0.000 0.475 45 P HA 0.129 nan 4.420 nan 0.000 0.271 45 P C 0.939 178.198 177.300 -0.069 0.000 1.218 45 P CA -0.136 62.914 63.100 -0.084 0.000 0.780 45 P CB 1.000 32.632 31.700 -0.114 0.000 0.901 46 S N 1.835 117.523 115.700 -0.020 0.000 2.374 46 S HA -0.231 4.238 4.470 -0.001 0.000 0.227 46 S C 1.751 176.373 174.600 0.036 0.000 1.037 46 S CA 2.172 60.378 58.200 0.009 0.000 1.024 46 S CB -2.136 61.079 63.200 0.024 0.000 0.861 46 S HN 0.667 nan 8.310 nan 0.000 0.456 47 T N 1.668 116.260 114.554 0.064 0.000 2.684 47 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 47 T C 2.097 176.918 174.700 0.201 0.000 1.036 47 T CA 1.338 63.542 62.100 0.174 0.000 1.148 47 T CB -1.167 67.891 68.868 0.315 0.000 0.863 47 T HN 0.614 nan 8.240 nan 0.000 0.436 48 A N 2.191 124.955 122.820 -0.093 0.000 1.892 48 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 48 A C 2.444 180.026 177.584 -0.003 0.000 1.188 48 A CA 1.667 53.585 52.037 -0.198 0.000 0.631 48 A CB -0.915 17.784 19.000 -0.502 0.000 0.822 48 A HN 0.483 nan 8.150 nan 0.000 0.447 49 I N -0.746 119.808 120.570 -0.026 0.000 2.248 49 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 49 I C 2.627 178.772 176.117 0.047 0.000 1.107 49 I CA 1.872 63.170 61.300 -0.003 0.000 1.373 49 I CB -1.088 36.908 38.000 -0.006 0.000 1.055 49 I HN 0.336 nan 8.210 nan 0.000 0.418 50 R N 0.417 120.971 120.500 0.090 0.000 2.057 50 R HA -0.105 4.234 4.340 -0.001 0.000 0.224 50 R C 2.243 178.638 176.300 0.158 0.000 1.136 50 R CA 1.014 57.184 56.100 0.116 0.000 0.968 50 R CB -0.402 29.972 30.300 0.124 0.000 0.863 50 R HN 0.326 nan 8.270 nan 0.000 0.433 51 E N 0.735 121.067 120.200 0.220 0.000 2.114 51 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 51 E C 1.659 178.363 176.600 0.173 0.000 1.008 51 E CA 1.600 58.159 56.400 0.265 0.000 0.810 51 E CB -0.063 29.859 29.700 0.371 0.000 0.739 51 E HN 0.320 nan 8.360 nan 0.000 0.456 52 I N 0.486 121.135 120.570 0.132 0.000 2.333 52 I HA -0.195 3.974 4.170 -0.001 0.000 0.246 52 I C 2.614 178.746 176.117 0.025 0.000 1.106 52 I CA 1.012 62.349 61.300 0.061 0.000 1.411 52 I CB -0.263 37.748 38.000 0.020 0.000 1.082 52 I HN 0.225 nan 8.210 nan 0.000 0.420 53 S N 1.664 117.385 115.700 0.035 0.000 2.345 53 S HA -0.107 4.362 4.470 -0.001 0.000 0.220 53 S C 2.013 176.629 174.600 0.028 0.000 1.031 53 S CA 0.809 59.023 58.200 0.023 0.000 0.996 53 S CB -0.993 62.224 63.200 0.028 0.000 0.882 53 S HN 0.332 nan 8.310 nan 0.000 0.445 54 L N 0.366 121.621 121.223 0.054 0.000 2.012 54 L HA -0.061 4.279 4.340 -0.001 0.000 0.210 54 L C 2.646 179.493 176.870 -0.038 0.000 1.073 54 L CA 0.937 55.809 54.840 0.054 0.000 0.748 54 L CB -0.800 41.352 42.059 0.154 0.000 0.891 54 L HN 0.246 nan 8.230 nan 0.000 0.431 55 L N -0.026 121.133 121.223 -0.105 0.000 2.191 55 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 55 L C 2.453 179.274 176.870 -0.083 0.000 1.103 55 L CA 1.574 56.302 54.840 -0.187 0.000 0.769 55 L CB -0.712 41.258 42.059 -0.147 0.000 0.908 55 L HN 0.137 nan 8.230 nan 0.000 0.438 56 K N -0.333 120.042 120.400 -0.041 0.000 2.515 56 K HA -0.110 4.209 4.320 -0.001 0.000 0.196 56 K C 1.220 177.823 176.600 0.005 0.000 1.038 56 K CA 0.877 57.150 56.287 -0.024 0.000 0.967 56 K CB 0.197 32.687 32.500 -0.017 0.000 0.780 56 K HN 0.512 nan 8.250 nan 0.000 0.483 57 E N -0.470 119.742 120.200 0.021 0.000 2.490 57 E HA 0.121 4.470 4.350 -0.001 0.000 0.209 57 E C -0.169 176.509 176.600 0.130 0.000 0.971 57 E CA -0.073 56.370 56.400 0.072 0.000 0.988 57 E CB 0.660 30.405 29.700 0.074 0.000 1.029 57 E HN 0.089 nan 8.360 nan 0.000 0.496 58 L N 2.580 123.855 121.223 0.086 0.000 2.417 58 L HA 0.278 4.617 4.340 -0.001 0.000 0.258 58 L C -0.100 176.847 176.870 0.129 0.000 1.088 58 L CA -0.317 54.637 54.840 0.191 0.000 0.975 58 L CB 0.110 42.198 42.059 0.048 0.000 1.341 58 L HN 0.016 nan 8.230 nan 0.000 0.431 59 N N 2.902 121.690 118.700 0.146 0.000 2.406 59 N HA 0.202 4.941 4.740 -0.001 0.000 0.251 59 N C -1.115 174.302 175.510 -0.155 0.000 1.069 59 N CA -0.158 52.895 53.050 0.005 0.000 0.947 59 N CB 0.617 39.116 38.487 0.020 0.000 1.111 59 N HN 0.588 nan 8.380 nan 0.000 0.497 60 H N 2.765 121.632 119.070 -0.339 0.000 3.114 60 H HA 0.195 4.750 4.556 -0.001 0.000 0.325 60 H C -2.232 172.905 175.328 -0.319 0.000 1.206 60 H CA -0.914 54.819 56.048 -0.525 0.000 1.316 60 H CB 1.606 30.707 29.762 -1.102 0.000 1.981 60 H HN 0.303 nan 8.280 nan 0.000 0.527 61 P HA -0.065 nan 4.420 nan 0.000 0.217 61 P C -0.100 177.206 177.300 0.010 0.000 1.150 61 P CA 1.328 64.317 63.100 -0.185 0.000 0.832 61 P CB 0.166 31.682 31.700 -0.307 0.000 0.787 62 N N -0.833 118.007 118.700 0.233 0.000 2.327 62 N HA 0.231 4.970 4.740 -0.001 0.000 0.231 62 N C -0.214 175.282 175.510 -0.022 0.000 1.130 62 N CA -0.040 53.040 53.050 0.051 0.000 0.845 62 N CB -0.056 38.427 38.487 -0.006 0.000 1.073 62 N HN 0.160 nan 8.380 nan 0.000 0.496 63 I N 0.438 121.010 120.570 0.003 0.000 2.512 63 I HA 0.147 4.316 4.170 -0.001 0.000 0.287 63 I C -0.299 175.814 176.117 -0.007 0.000 1.069 63 I CA -1.020 60.273 61.300 -0.012 0.000 1.056 63 I CB 2.267 40.237 38.000 -0.051 0.000 1.229 63 I HN -0.172 nan 8.210 nan 0.000 0.429 64 V N 7.145 127.069 119.914 0.016 0.000 2.720 64 V HA -0.026 4.093 4.120 -0.001 0.000 0.307 64 V C 0.311 176.473 176.094 0.114 0.000 1.071 64 V CA 0.488 62.817 62.300 0.049 0.000 1.199 64 V CB 0.516 32.351 31.823 0.021 0.000 0.900 64 V HN 0.620 nan 8.190 nan 0.000 0.494 65 K N 6.167 126.652 120.400 0.142 0.000 2.267 65 K HA 0.327 4.646 4.320 -0.001 0.000 0.282 65 K C -0.563 176.083 176.600 0.078 0.000 1.078 65 K CA -0.620 55.716 56.287 0.082 0.000 0.903 65 K CB 1.128 33.651 32.500 0.037 0.000 1.111 65 K HN 0.544 nan 8.250 nan 0.000 0.475 66 L N 5.190 126.376 121.223 -0.061 0.000 2.418 66 L HA 0.052 4.391 4.340 -0.001 0.000 0.274 66 L C 0.348 177.079 176.870 -0.231 0.000 1.135 66 L CA 0.614 55.233 54.840 -0.368 0.000 0.870 66 L CB 0.245 42.112 42.059 -0.320 0.000 1.154 66 L HN 0.723 nan 8.230 nan 0.000 0.462 67 L N 2.598 123.670 121.223 -0.251 0.000 2.362 67 L HA 0.365 4.704 4.340 -0.001 0.000 0.204 67 L C 0.002 176.817 176.870 -0.092 0.000 1.060 67 L CA 0.187 54.959 54.840 -0.114 0.000 0.827 67 L CB 0.062 42.090 42.059 -0.051 0.000 1.027 67 L HN 0.612 nan 8.230 nan 0.000 0.474 68 D N -1.325 118.997 120.400 -0.130 0.000 2.654 68 D HA 0.406 5.045 4.640 -0.001 0.000 0.231 68 D C -1.409 174.834 176.300 -0.095 0.000 1.239 68 D CA -0.184 53.774 54.000 -0.071 0.000 0.790 68 D CB 2.946 43.739 40.800 -0.010 0.000 1.480 68 D HN -0.315 nan 8.370 nan 0.000 0.442 69 V N 2.820 122.707 119.914 -0.045 0.000 2.555 69 V HA 0.588 4.707 4.120 -0.001 0.000 0.302 69 V C 0.003 176.127 176.094 0.050 0.000 1.038 69 V CA -0.631 61.661 62.300 -0.014 0.000 0.887 69 V CB 1.678 33.484 31.823 -0.028 0.000 0.991 69 V HN 0.452 nan 8.190 nan 0.000 0.434 70 I N 4.043 124.677 120.570 0.106 0.000 2.411 70 I HA 0.380 4.549 4.170 -0.001 0.000 0.284 70 I C -0.808 175.464 176.117 0.258 0.000 1.012 70 I CA -0.358 61.032 61.300 0.151 0.000 1.119 70 I CB 1.255 39.311 38.000 0.094 0.000 1.261 70 I HN 0.664 nan 8.210 nan 0.000 0.448 71 H N 5.383 124.504 119.070 0.085 0.000 2.418 71 H HA 0.324 4.879 4.556 -0.002 0.000 0.238 71 H C 0.034 175.400 175.328 0.063 0.000 1.403 71 H CA -0.711 55.377 56.048 0.065 0.000 1.419 71 H CB 0.305 30.087 29.762 0.032 0.000 1.463 71 H HN 0.653 nan 8.280 nan 0.000 0.515 72 T N -1.161 113.411 114.554 0.030 0.000 2.698 72 T HA 0.046 4.395 4.350 -0.001 0.000 0.295 72 T C 1.393 176.003 174.700 -0.150 0.000 1.007 72 T CA -0.460 61.613 62.100 -0.045 0.000 0.980 72 T CB 0.967 69.876 68.868 0.067 0.000 1.036 72 T HN 0.579 nan 8.240 nan 0.000 0.526 73 E N 0.670 120.814 120.200 -0.094 0.000 2.110 73 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 73 E C 1.398 177.962 176.600 -0.060 0.000 0.988 73 E CA 1.396 57.740 56.400 -0.094 0.000 0.804 73 E CB -0.108 29.561 29.700 -0.052 0.000 0.745 73 E HN 0.794 nan 8.360 nan 0.000 0.458 74 N N -0.492 118.193 118.700 -0.025 0.000 2.159 74 N HA 0.117 4.856 4.740 -0.001 0.000 0.217 74 N C -0.309 175.192 175.510 -0.015 0.000 1.223 74 N CA -0.048 52.994 53.050 -0.013 0.000 0.896 74 N CB 1.208 39.693 38.487 -0.003 0.000 1.064 74 N HN -0.131 nan 8.380 nan 0.000 0.518 75 K N 1.063 121.459 120.400 -0.006 0.000 2.527 75 K HA 0.375 4.694 4.320 -0.001 0.000 0.260 75 K C -1.777 174.809 176.600 -0.023 0.000 0.937 75 K CA -0.614 55.633 56.287 -0.068 0.000 0.826 75 K CB 3.045 35.510 32.500 -0.058 0.000 1.359 75 K HN -0.087 nan 8.250 nan 0.000 0.434 76 L N 3.912 125.046 121.223 -0.149 0.000 2.427 76 L HA 0.420 4.759 4.340 -0.001 0.000 0.264 76 L C -1.729 175.091 176.870 -0.083 0.000 0.989 76 L CA -0.539 54.308 54.840 0.013 0.000 0.865 76 L CB 0.613 42.685 42.059 0.022 0.000 1.209 76 L HN 0.645 nan 8.230 nan 0.000 0.430 77 Y N 4.402 124.734 120.300 0.054 0.000 2.320 77 Y HA 0.501 5.050 4.550 -0.001 0.000 0.334 77 Y C 0.296 176.196 175.900 0.000 0.000 1.055 77 Y CA -0.522 57.593 58.100 0.026 0.000 1.143 77 Y CB 1.627 40.068 38.460 -0.033 0.000 1.193 77 Y HN 0.360 nan 8.280 nan 0.000 0.477 78 L N 3.741 125.066 121.223 0.170 0.000 2.331 78 L HA 0.742 5.081 4.340 -0.001 0.000 0.275 78 L C -0.899 175.947 176.870 -0.040 0.000 1.022 78 L CA -1.245 53.616 54.840 0.035 0.000 0.812 78 L CB 1.679 43.820 42.059 0.137 0.000 1.257 78 L HN 0.289 nan 8.230 nan 0.000 0.435 79 V N 2.566 122.319 119.914 -0.268 0.000 2.443 79 V HA 0.467 4.587 4.120 -0.001 0.000 0.293 79 V C -0.778 175.130 176.094 -0.309 0.000 1.021 79 V CA -0.366 61.810 62.300 -0.207 0.000 0.848 79 V CB 1.655 33.351 31.823 -0.212 0.000 0.998 79 V HN 0.426 nan 8.190 nan 0.000 0.424 80 F N 2.193 122.153 119.950 0.017 0.000 2.546 80 F HA 0.462 4.988 4.527 -0.002 0.000 0.320 80 F C 0.732 176.562 175.800 0.050 0.000 1.076 80 F CA -0.903 57.111 58.000 0.024 0.000 0.928 80 F CB 1.737 40.745 39.000 0.015 0.000 1.189 80 F HN 0.663 nan 8.300 nan 0.000 0.465 81 E N 2.084 122.425 120.200 0.236 0.000 2.568 81 E HA -0.101 4.248 4.350 -0.001 0.000 0.262 81 E C -0.960 175.761 176.600 0.201 0.000 0.961 81 E CA -0.075 56.430 56.400 0.176 0.000 0.945 81 E CB 0.551 30.317 29.700 0.110 0.000 0.924 81 E HN 0.540 nan 8.360 nan 0.000 0.467 82 F N 3.044 122.992 119.950 -0.004 0.000 2.484 82 F HA 0.289 4.815 4.527 -0.002 0.000 0.360 82 F C -0.572 175.105 175.800 -0.206 0.000 1.101 82 F CA -0.409 57.537 58.000 -0.091 0.000 1.251 82 F CB 0.469 39.400 39.000 -0.115 0.000 1.132 82 F HN 0.401 nan 8.300 nan 0.000 0.570 83 L N 5.122 125.896 121.223 -0.747 0.000 2.327 83 L HA 0.303 4.642 4.340 -0.001 0.000 0.258 83 L C 0.660 176.864 176.870 -1.110 0.000 1.024 83 L CA -0.648 53.728 54.840 -0.773 0.000 0.825 83 L CB 1.869 43.703 42.059 -0.375 0.000 1.386 83 L HN 0.569 nan 8.230 nan 0.000 0.417 84 H N 0.122 118.928 119.070 -0.440 0.000 2.497 84 H HA 0.143 4.699 4.556 -0.001 0.000 0.282 84 H C -0.196 174.984 175.328 -0.245 0.000 1.003 84 H CA 0.748 56.599 56.048 -0.328 0.000 1.307 84 H CB 0.789 30.488 29.762 -0.106 0.000 1.437 84 H HN 0.622 nan 8.280 nan 0.000 0.544 85 Q N 0.851 120.567 119.800 -0.141 0.000 2.975 85 Q HA 0.170 4.509 4.340 -0.001 0.000 0.324 85 Q C -2.013 173.914 176.000 -0.123 0.000 0.830 85 Q CA -0.976 54.761 55.803 -0.111 0.000 0.818 85 Q CB 1.044 29.774 28.738 -0.012 0.000 1.440 85 Q HN 0.107 nan 8.270 nan 0.000 0.475 86 D N 0.142 120.499 120.400 -0.072 0.000 2.181 86 D HA 0.278 4.917 4.640 -0.001 0.000 0.248 86 D C 0.851 177.152 176.300 0.002 0.000 1.020 86 D CA -0.884 53.073 54.000 -0.072 0.000 0.891 86 D CB 1.253 42.014 40.800 -0.066 0.000 1.187 86 D HN 0.551 nan 8.370 nan 0.000 0.443 87 L N 0.808 122.016 121.223 -0.025 0.000 2.085 87 L HA -0.321 4.018 4.340 -0.001 0.000 0.218 87 L C 2.235 179.207 176.870 0.170 0.000 1.080 87 L CA 2.280 57.176 54.840 0.093 0.000 0.776 87 L CB -0.398 41.669 42.059 0.012 0.000 0.891 87 L HN 0.722 nan 8.230 nan 0.000 0.437 88 K N -0.077 120.375 120.400 0.086 0.000 2.002 88 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 88 K C 1.970 178.634 176.600 0.106 0.000 1.048 88 K CA 1.473 57.815 56.287 0.091 0.000 0.930 88 K CB -0.070 32.464 32.500 0.056 0.000 0.714 88 K HN -0.002 nan 8.250 nan 0.000 0.438 89 K N -0.015 120.445 120.400 0.100 0.000 2.365 89 K HA -0.054 4.265 4.320 -0.001 0.000 0.199 89 K C 1.790 178.492 176.600 0.169 0.000 1.045 89 K CA 0.615 56.963 56.287 0.102 0.000 0.962 89 K CB -0.398 32.146 32.500 0.072 0.000 0.759 89 K HN 0.250 nan 8.250 nan 0.000 0.469 90 F N 1.214 121.184 119.950 0.033 0.000 2.163 90 F HA -0.052 4.474 4.527 -0.002 0.000 0.297 90 F C 1.925 177.756 175.800 0.052 0.000 1.094 90 F CA 1.249 59.280 58.000 0.052 0.000 1.290 90 F CB -0.135 38.912 39.000 0.079 0.000 1.017 90 F HN -0.114 nan 8.300 nan 0.000 0.483 91 M N -0.139 119.473 119.600 0.019 0.000 2.132 91 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 91 M C 1.836 178.085 176.300 -0.086 0.000 1.065 91 M CA 1.581 56.823 55.300 -0.097 0.000 1.122 91 M CB -0.645 31.970 32.600 0.026 0.000 1.365 91 M HN 0.003 nan 8.290 nan 0.000 0.411 92 D N 0.870 121.261 120.400 -0.016 0.000 2.149 92 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 92 D C 1.856 178.125 176.300 -0.051 0.000 1.001 92 D CA 1.931 55.922 54.000 -0.015 0.000 0.849 92 D CB -0.139 40.672 40.800 0.018 0.000 0.939 92 D HN 0.417 nan 8.370 nan 0.000 0.449 93 A N 0.105 122.883 122.820 -0.071 0.000 2.021 93 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 93 A C 2.246 179.725 177.584 -0.175 0.000 1.163 93 A CA 0.748 52.732 52.037 -0.089 0.000 0.676 93 A CB 0.154 19.137 19.000 -0.029 0.000 0.818 93 A HN 0.103 nan 8.150 nan 0.000 0.453 94 S N -0.232 115.295 115.700 -0.289 0.000 2.556 94 S HA 0.437 4.906 4.470 -0.001 0.000 0.216 94 S C 0.852 175.334 174.600 -0.198 0.000 0.970 94 S CA 0.225 58.230 58.200 -0.324 0.000 0.912 94 S CB 0.011 62.859 63.200 -0.587 0.000 0.790 94 S HN 0.663 nan 8.310 nan 0.000 0.504 95 A N 1.194 123.927 122.820 -0.145 0.000 2.409 95 A HA 0.707 5.026 4.320 -0.001 0.000 0.262 95 A C 0.710 178.246 177.584 -0.080 0.000 1.113 95 A CA -0.159 51.821 52.037 -0.096 0.000 0.790 95 A CB 0.030 18.991 19.000 -0.066 0.000 1.046 95 A HN 0.598 nan 8.150 nan 0.000 0.496 96 L N 1.142 122.323 121.223 -0.070 0.000 1.956 96 L HA -0.259 4.080 4.340 -0.001 0.000 0.499 96 L C 1.842 178.674 176.870 -0.064 0.000 0.718 96 L CA 2.008 56.811 54.840 -0.062 0.000 3.249 96 L CB -1.167 40.856 42.059 -0.060 0.000 0.660 96 L HN 0.873 nan 8.230 nan 0.000 0.777 97 T N -1.222 113.285 114.554 -0.078 0.000 2.939 97 T HA 0.531 4.880 4.350 -0.001 0.000 0.254 97 T C 1.143 175.800 174.700 -0.071 0.000 1.041 97 T CA 1.213 63.270 62.100 -0.072 0.000 1.142 97 T CB 0.071 68.891 68.868 -0.081 0.000 0.874 97 T HN 2.056 nan 8.240 nan 0.000 0.452 98 G N 1.162 109.907 108.800 -0.092 0.000 2.785 98 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.686 98 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.686 98 G C -0.614 174.229 174.900 -0.095 0.000 1.155 98 G CA -0.700 44.350 45.100 -0.084 0.000 0.760 98 G HN 0.657 nan 8.290 nan 0.000 0.624 99 I N 3.358 123.872 120.570 -0.094 0.000 2.587 99 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 99 I C -1.373 174.738 176.117 -0.011 0.000 1.134 99 I CA -1.285 59.980 61.300 -0.058 0.000 1.410 99 I CB 0.646 38.647 38.000 0.002 0.000 1.392 99 I HN 0.242 nan 8.210 nan 0.000 0.545 100 P HA -0.104 nan 4.420 nan 0.000 0.261 100 P C 0.929 178.234 177.300 0.008 0.000 1.173 100 P CA -0.092 63.008 63.100 -0.001 0.000 0.760 100 P CB 0.507 32.206 31.700 -0.002 0.000 0.783 101 L N 6.455 127.691 121.223 0.022 0.000 1.991 101 L HA -0.177 4.162 4.340 -0.001 0.000 0.221 101 L C -0.669 176.221 176.870 0.033 0.000 1.079 101 L CA 3.012 57.885 54.840 0.055 0.000 0.778 101 L CB -2.425 39.662 42.059 0.046 0.000 0.893 101 L HN 0.389 nan 8.230 nan 0.000 0.437 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.858 179.120 177.300 -0.063 0.000 1.148 102 P CA 0.906 63.979 63.100 -0.045 0.000 0.822 102 P CB -0.005 31.665 31.700 -0.049 0.000 0.784 103 L N -0.862 120.304 121.223 -0.095 0.000 2.072 103 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 103 L C 2.190 178.879 176.870 -0.303 0.000 1.079 103 L CA 1.560 56.253 54.840 -0.246 0.000 0.752 103 L CB -1.151 40.752 42.059 -0.261 0.000 0.906 103 L HN -0.142 nan 8.230 nan 0.000 0.436 104 I N -0.385 120.132 120.570 -0.088 0.000 2.264 104 I HA -0.343 3.827 4.170 -0.001 0.000 0.248 104 I C 2.534 178.764 176.117 0.190 0.000 1.111 104 I CA 1.564 62.922 61.300 0.097 0.000 1.382 104 I CB -0.287 37.847 38.000 0.223 0.000 1.060 104 I HN 0.325 nan 8.210 nan 0.000 0.418 105 K N 0.213 120.718 120.400 0.174 0.000 2.097 105 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 105 K C 2.321 179.078 176.600 0.260 0.000 1.050 105 K CA 1.518 57.960 56.287 0.258 0.000 0.938 105 K CB -0.045 32.466 32.500 0.019 0.000 0.718 105 K HN 0.080 nan 8.250 nan 0.000 0.442 106 S N -0.334 115.444 115.700 0.130 0.000 2.356 106 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 106 S C 1.811 176.598 174.600 0.312 0.000 1.032 106 S CA 1.028 59.330 58.200 0.170 0.000 1.005 106 S CB -0.343 62.900 63.200 0.071 0.000 0.867 106 S HN 0.369 nan 8.310 nan 0.000 0.449 107 Y N 1.023 121.384 120.300 0.102 0.000 2.145 107 Y HA -0.044 4.505 4.550 -0.001 0.000 0.286 107 Y C 2.337 178.254 175.900 0.030 0.000 1.145 107 Y CA 0.497 58.632 58.100 0.058 0.000 1.148 107 Y CB -1.312 37.193 38.460 0.074 0.000 0.981 107 Y HN 0.261 nan 8.280 nan 0.000 0.507 108 L N -0.645 120.716 121.223 0.230 0.000 2.079 108 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 108 L C 2.162 179.037 176.870 0.008 0.000 1.081 108 L CA 1.551 56.448 54.840 0.096 0.000 0.752 108 L CB -1.359 40.735 42.059 0.059 0.000 0.896 108 L HN 0.165 nan 8.230 nan 0.000 0.433 109 F N -0.154 119.680 119.950 -0.194 0.000 2.187 109 F HA -0.124 4.402 4.527 -0.001 0.000 0.295 109 F C 2.454 178.070 175.800 -0.305 0.000 1.091 109 F CA 1.452 59.101 58.000 -0.586 0.000 1.308 109 F CB -0.247 38.428 39.000 -0.541 0.000 1.030 109 F HN 0.195 nan 8.300 nan 0.000 0.487 110 Q N 0.104 119.797 119.800 -0.178 0.000 2.079 110 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 110 Q C 2.247 178.113 176.000 -0.224 0.000 0.974 110 Q CA 1.753 57.433 55.803 -0.206 0.000 0.840 110 Q CB -0.283 28.435 28.738 -0.034 0.000 0.898 110 Q HN 0.434 nan 8.270 nan 0.000 0.430 111 L N 0.133 121.252 121.223 -0.174 0.000 2.275 111 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 111 L C 1.993 178.735 176.870 -0.213 0.000 1.119 111 L CA 0.720 55.453 54.840 -0.179 0.000 0.790 111 L CB -0.099 41.877 42.059 -0.140 0.000 0.919 111 L HN 0.197 nan 8.230 nan 0.000 0.443 112 L N -1.312 119.757 121.223 -0.257 0.000 2.446 112 L HA -0.054 4.285 4.340 -0.001 0.000 0.219 112 L C 2.408 179.103 176.870 -0.293 0.000 1.116 112 L CA 0.515 55.206 54.840 -0.248 0.000 0.844 112 L CB -0.071 41.855 42.059 -0.222 0.000 0.970 112 L HN 0.293 nan 8.230 nan 0.000 0.457 113 Q N -0.652 118.925 119.800 -0.372 0.000 2.123 113 Q HA -0.046 4.293 4.340 -0.001 0.000 0.196 113 Q C 2.242 178.069 176.000 -0.289 0.000 0.958 113 Q CA 1.218 56.838 55.803 -0.304 0.000 0.841 113 Q CB -0.142 28.400 28.738 -0.326 0.000 0.915 113 Q HN 0.542 nan 8.270 nan 0.000 0.455 114 G N 1.002 109.599 108.800 -0.337 0.000 2.394 114 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 114 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 114 G C 1.404 176.156 174.900 -0.246 0.000 1.176 114 G CA 0.121 44.974 45.100 -0.412 0.000 0.786 114 G HN 0.159 nan 8.290 nan 0.000 0.533 115 L N 0.689 121.759 121.223 -0.254 0.000 2.043 115 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 115 L C 3.302 179.908 176.870 -0.440 0.000 1.075 115 L CA 1.747 56.377 54.840 -0.351 0.000 0.752 115 L CB -0.492 41.358 42.059 -0.348 0.000 0.891 115 L HN 0.360 nan 8.230 nan 0.000 0.432 116 A N -0.831 121.828 122.820 -0.267 0.000 1.930 116 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 116 A C 2.069 179.628 177.584 -0.041 0.000 1.175 116 A CA 1.396 53.352 52.037 -0.136 0.000 0.627 116 A CB -0.786 18.172 19.000 -0.070 0.000 0.815 116 A HN 0.454 nan 8.150 nan 0.000 0.443 117 F N -0.060 119.749 119.950 -0.234 0.000 2.293 117 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 117 F C 2.281 177.966 175.800 -0.192 0.000 1.086 117 F CA 1.289 59.140 58.000 -0.248 0.000 1.375 117 F CB -0.282 38.429 39.000 -0.480 0.000 1.045 117 F HN 0.297 nan 8.300 nan 0.000 0.516 118 C N -0.442 118.834 119.300 -0.040 0.000 2.476 118 C HA -0.127 4.332 4.460 -0.001 0.000 0.278 118 C C 2.657 177.769 174.990 0.203 0.000 1.274 118 C CA 1.228 60.298 59.018 0.087 0.000 1.713 118 C CB -1.463 26.405 27.740 0.213 0.000 2.039 118 C HN 0.506 nan 8.230 nan 0.000 0.484 119 H N 0.450 119.596 119.070 0.126 0.000 2.462 119 H HA -0.099 4.456 4.556 -0.001 0.000 0.292 119 H C 2.324 177.752 175.328 0.166 0.000 1.049 119 H CA 1.343 57.539 56.048 0.247 0.000 1.334 119 H CB 0.045 29.933 29.762 0.211 0.000 1.404 119 H HN 0.567 nan 8.280 nan 0.000 0.544 120 S N 0.126 115.944 115.700 0.196 0.000 2.562 120 S HA -0.078 4.391 4.470 -0.001 0.000 0.221 120 S C 0.579 175.232 174.600 0.088 0.000 0.975 120 S CA 0.292 58.561 58.200 0.115 0.000 0.918 120 S CB -0.065 63.191 63.200 0.094 0.000 0.772 120 S HN 0.394 nan 8.310 nan 0.000 0.531 121 H N 2.354 121.286 119.070 -0.230 0.000 2.507 121 H HA 0.404 4.959 4.556 -0.002 0.000 0.281 121 H C 0.131 175.294 175.328 -0.274 0.000 1.160 121 H CA -0.426 55.467 56.048 -0.259 0.000 0.981 121 H CB -0.314 29.257 29.762 -0.319 0.000 1.665 121 H HN 0.513 nan 8.280 nan 0.000 0.554 122 R N -1.183 119.078 120.500 -0.397 0.000 3.109 122 R HA -0.135 4.204 4.340 -0.001 0.000 0.241 122 R C -1.488 174.471 176.300 -0.568 0.000 0.882 122 R CA 0.364 55.819 56.100 -1.075 0.000 0.604 122 R CB -2.863 26.944 30.300 -0.821 0.000 1.040 122 R HN 0.107 nan 8.270 nan 0.000 0.480 123 V N 2.409 122.310 119.914 -0.021 0.000 2.612 123 V HA 0.420 4.539 4.120 -0.001 0.000 0.301 123 V C 0.139 176.540 176.094 0.511 0.000 1.059 123 V CA -0.868 61.602 62.300 0.284 0.000 0.886 123 V CB 1.691 33.679 31.823 0.275 0.000 1.007 123 V HN 0.378 nan 8.190 nan 0.000 0.426 124 L N 3.361 124.837 121.223 0.421 0.000 2.416 124 L HA 0.552 4.891 4.340 -0.001 0.000 0.262 124 L C 1.367 178.305 176.870 0.114 0.000 1.093 124 L CA -0.593 54.379 54.840 0.219 0.000 0.801 124 L CB 0.674 42.721 42.059 -0.020 0.000 1.191 124 L HN 0.672 nan 8.230 nan 0.000 0.459 125 H N 0.947 119.979 119.070 -0.064 0.000 2.406 125 H HA 0.139 4.695 4.556 -0.001 0.000 0.304 125 H C 0.789 175.974 175.328 -0.237 0.000 1.042 125 H CA 0.661 56.547 56.048 -0.270 0.000 1.360 125 H CB 0.634 30.196 29.762 -0.332 0.000 1.448 125 H HN 0.609 nan 8.280 nan 0.000 0.553 126 R N -0.244 120.200 120.500 -0.093 0.000 3.977 126 R HA -0.189 4.151 4.340 -0.001 0.000 0.428 126 R C -0.675 175.562 176.300 -0.105 0.000 1.079 126 R CA 1.303 57.289 56.100 -0.190 0.000 1.269 126 R CB -1.216 28.810 30.300 -0.456 0.000 1.856 126 R HN 0.343 nan 8.270 nan 0.000 0.551 127 D N 0.074 120.463 120.400 -0.018 0.000 3.216 127 D HA 0.222 4.861 4.640 -0.001 0.000 0.348 127 D C -0.479 175.932 176.300 0.184 0.000 1.407 127 D CA -0.182 53.831 54.000 0.021 0.000 0.744 127 D CB 0.364 41.080 40.800 -0.139 0.000 1.264 127 D HN 0.074 nan 8.370 nan 0.000 0.543 128 L N 1.671 122.990 121.223 0.161 0.000 2.453 128 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 128 L C 0.226 176.974 176.870 -0.204 0.000 1.182 128 L CA 0.438 55.236 54.840 -0.071 0.000 0.858 128 L CB 0.474 42.463 42.059 -0.117 0.000 1.120 128 L HN 0.177 nan 8.230 nan 0.000 0.474 129 K N 1.712 121.930 120.400 -0.304 0.000 2.653 129 K HA 0.261 4.581 4.320 -0.001 0.000 0.274 129 K C -2.779 173.630 176.600 -0.319 0.000 0.974 129 K CA -1.304 54.649 56.287 -0.557 0.000 0.868 129 K CB 0.800 33.034 32.500 -0.444 0.000 1.408 129 K HN -0.064 nan 8.250 nan 0.000 0.397 130 P HA -0.284 nan 4.420 nan 0.000 0.217 130 P C 0.454 177.709 177.300 -0.074 0.000 1.151 130 P CA 1.618 64.653 63.100 -0.109 0.000 0.849 130 P CB 0.056 31.759 31.700 0.004 0.000 0.787 131 Q N -1.962 117.801 119.800 -0.063 0.000 2.482 131 Q HA 0.010 4.349 4.340 -0.001 0.000 0.209 131 Q C 0.534 176.484 176.000 -0.083 0.000 0.961 131 Q CA 0.602 56.375 55.803 -0.051 0.000 0.945 131 Q CB -0.540 28.181 28.738 -0.028 0.000 1.012 131 Q HN 0.257 nan 8.270 nan 0.000 0.515 132 N N 0.445 119.082 118.700 -0.105 0.000 2.275 132 N HA 0.255 4.994 4.740 -0.001 0.000 0.236 132 N C -1.148 174.277 175.510 -0.141 0.000 1.154 132 N CA 0.109 53.096 53.050 -0.106 0.000 0.866 132 N CB 0.804 39.257 38.487 -0.057 0.000 1.093 132 N HN 0.145 nan 8.380 nan 0.000 0.515 133 L N 1.098 122.229 121.223 -0.154 0.000 2.343 133 L HA 0.498 4.837 4.340 -0.001 0.000 0.278 133 L C -0.545 176.208 176.870 -0.195 0.000 0.996 133 L CA -0.592 54.137 54.840 -0.186 0.000 0.831 133 L CB 1.940 43.879 42.059 -0.199 0.000 1.232 133 L HN -0.195 nan 8.230 nan 0.000 0.413 134 L N 5.035 126.135 121.223 -0.205 0.000 2.307 134 L HA 0.593 4.933 4.340 -0.001 0.000 0.282 134 L C -0.090 176.635 176.870 -0.240 0.000 1.051 134 L CA -0.663 54.050 54.840 -0.212 0.000 0.804 134 L CB 1.782 43.716 42.059 -0.208 0.000 1.197 134 L HN 0.552 nan 8.230 nan 0.000 0.431 135 I N 0.099 120.529 120.570 -0.233 0.000 2.474 135 I HA 0.548 4.717 4.170 -0.001 0.000 0.294 135 I C -0.615 175.451 176.117 -0.085 0.000 1.005 135 I CA -0.705 60.465 61.300 -0.218 0.000 1.113 135 I CB 1.854 39.667 38.000 -0.311 0.000 1.289 135 I HN 0.593 nan 8.210 nan 0.000 0.436 136 N N 2.420 121.124 118.700 0.006 0.000 2.530 136 N HA 0.296 5.035 4.740 -0.001 0.000 0.283 136 N C 0.741 176.278 175.510 0.045 0.000 1.238 136 N CA -0.145 53.048 53.050 0.237 0.000 0.971 136 N CB 0.804 39.435 38.487 0.239 0.000 1.195 136 N HN 0.759 nan 8.380 nan 0.000 0.583 137 T N -3.659 110.843 114.554 -0.086 0.000 3.085 137 T HA 0.038 4.387 4.350 -0.001 0.000 0.263 137 T C 0.576 175.238 174.700 -0.064 0.000 1.127 137 T CA 0.874 62.875 62.100 -0.165 0.000 1.103 137 T CB -0.346 68.335 68.868 -0.312 0.000 0.921 137 T HN 0.572 nan 8.240 nan 0.000 0.510 138 E N 0.699 120.894 120.200 -0.009 0.000 2.403 138 E HA 0.411 4.760 4.350 -0.001 0.000 0.187 138 E C 1.457 178.071 176.600 0.024 0.000 1.073 138 E CA 0.406 56.810 56.400 0.007 0.000 0.888 138 E CB -0.423 29.291 29.700 0.023 0.000 1.035 138 E HN 0.631 nan 8.360 nan 0.000 0.471 139 G N 0.122 108.944 108.800 0.036 0.000 2.184 139 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.264 139 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.264 139 G C 0.445 175.432 174.900 0.144 0.000 0.975 139 G CA 0.082 45.238 45.100 0.094 0.000 0.642 139 G HN 0.517 nan 8.290 nan 0.000 0.536 140 A N -0.227 122.633 122.820 0.067 0.000 2.401 140 A HA 0.719 5.039 4.320 -0.001 0.000 0.259 140 A C 0.227 177.778 177.584 -0.055 0.000 1.103 140 A CA 0.297 52.349 52.037 0.025 0.000 0.789 140 A CB 0.609 19.609 19.000 0.000 0.000 1.035 140 A HN 1.254 nan 8.150 nan 0.000 0.491 141 I N 1.644 122.136 120.570 -0.129 0.000 2.530 141 I HA 0.531 4.700 4.170 -0.001 0.000 0.297 141 I C -0.642 175.366 176.117 -0.181 0.000 1.011 141 I CA -0.664 60.468 61.300 -0.280 0.000 1.107 141 I CB 1.563 39.240 38.000 -0.539 0.000 1.285 141 I HN 0.742 nan 8.210 nan 0.000 0.436 142 K N 7.365 127.660 120.400 -0.176 0.000 2.464 142 K HA 0.494 4.813 4.320 -0.001 0.000 0.253 142 K C -1.401 175.126 176.600 -0.122 0.000 0.933 142 K CA -0.905 55.310 56.287 -0.120 0.000 0.801 142 K CB 2.253 34.706 32.500 -0.078 0.000 1.271 142 K HN 0.483 nan 8.250 nan 0.000 0.430 143 L N 1.884 123.055 121.223 -0.087 0.000 2.456 143 L HA 0.356 4.695 4.340 -0.001 0.000 0.272 143 L C 0.248 177.166 176.870 0.081 0.000 1.189 143 L CA 0.061 54.855 54.840 -0.077 0.000 0.846 143 L CB 0.638 42.665 42.059 -0.054 0.000 1.111 143 L HN 0.869 nan 8.230 nan 0.000 0.475 144 A N 1.720 124.576 122.820 0.060 0.000 2.564 144 A HA 0.531 4.850 4.320 -0.001 0.000 0.288 144 A C -0.711 176.992 177.584 0.200 0.000 1.164 144 A CA -0.440 51.662 52.037 0.107 0.000 0.712 144 A CB 1.345 20.283 19.000 -0.103 0.000 1.303 144 A HN 0.742 nan 8.150 nan 0.000 0.418 145 D N -1.210 119.244 120.400 0.091 0.000 3.620 145 D HA -0.140 4.499 4.640 -0.001 0.000 0.237 145 D C -0.890 175.465 176.300 0.093 0.000 1.111 145 D CA 0.579 54.590 54.000 0.018 0.000 1.070 145 D CB -0.817 39.929 40.800 -0.091 0.000 0.891 145 D HN 0.430 nan 8.370 nan 0.000 0.412 146 F N 0.573 120.496 119.950 -0.044 0.000 2.701 146 F HA 0.313 4.839 4.527 -0.001 0.000 0.295 146 F C 2.103 177.856 175.800 -0.078 0.000 1.165 146 F CA 0.330 58.290 58.000 -0.066 0.000 1.399 146 F CB 0.382 39.418 39.000 0.060 0.000 0.996 146 F HN 0.337 nan 8.300 nan 0.000 0.513 147 G N -0.065 108.732 108.800 -0.005 0.000 2.402 147 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 147 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 147 G C 1.405 176.317 174.900 0.021 0.000 1.162 147 G CA 0.358 45.500 45.100 0.069 0.000 0.777 147 G HN 0.378 nan 8.290 nan 0.000 0.539 148 L N 0.971 122.128 121.223 -0.111 0.000 2.629 148 L HA 0.419 4.758 4.340 -0.001 0.000 0.230 148 L C 1.268 178.040 176.870 -0.164 0.000 1.151 148 L CA -0.565 54.212 54.840 -0.105 0.000 0.924 148 L CB -0.082 41.884 42.059 -0.155 0.000 1.137 148 L HN 0.174 nan 8.230 nan 0.000 0.457 149 A N 1.001 123.729 122.820 -0.154 0.000 2.340 149 A HA 0.650 4.969 4.320 -0.001 0.000 0.268 149 A C 0.067 177.654 177.584 0.005 0.000 1.100 149 A CA -0.240 51.712 52.037 -0.142 0.000 0.803 149 A CB 0.472 19.430 19.000 -0.070 0.000 1.043 149 A HN 0.217 nan 8.150 nan 0.000 0.488 150 R N 0.505 121.019 120.500 0.024 0.000 2.686 150 R HA 0.599 4.938 4.340 -0.001 0.000 0.283 150 R C -0.561 175.831 176.300 0.153 0.000 0.978 150 R CA -0.489 55.660 56.100 0.081 0.000 0.897 150 R CB 2.052 32.384 30.300 0.055 0.000 1.192 150 R HN 0.846 nan 8.270 nan 0.000 0.457 151 A N 2.689 125.589 122.820 0.134 0.000 2.363 151 A HA 0.436 4.755 4.320 -0.001 0.000 0.270 151 A C -0.037 177.646 177.584 0.165 0.000 1.121 151 A CA -0.361 51.739 52.037 0.104 0.000 0.800 151 A CB -0.271 18.750 19.000 0.035 0.000 1.052 151 A HN 0.661 nan 8.150 nan 0.000 0.493 152 F N 1.575 121.539 119.950 0.023 0.000 2.798 152 F HA 0.528 5.054 4.527 -0.002 0.000 0.333 152 F C 0.974 176.772 175.800 -0.004 0.000 1.324 152 F CA -0.597 57.409 58.000 0.010 0.000 1.183 152 F CB -0.112 38.889 39.000 0.002 0.000 1.132 152 F HN 0.473 nan 8.300 nan 0.000 0.521 153 G N 0.609 109.379 108.800 -0.051 0.000 2.422 153 G HA2 0.025 3.984 3.960 -0.001 0.000 0.218 153 G HA3 0.025 3.984 3.960 -0.001 0.000 0.218 153 G C 0.437 175.350 174.900 0.022 0.000 1.146 153 G CA 0.810 45.880 45.100 -0.052 0.000 0.769 153 G HN 0.321 nan 8.290 nan 0.000 0.547 154 V N 1.081 121.026 119.914 0.052 0.000 2.732 154 V HA 0.364 4.483 4.120 -0.001 0.000 0.310 154 V C -2.054 174.085 176.094 0.075 0.000 1.053 154 V CA -1.856 60.470 62.300 0.044 0.000 0.957 154 V CB 1.934 33.776 31.823 0.033 0.000 1.018 154 V HN -0.021 nan 8.190 nan 0.000 0.452 155 P HA 0.030 nan 4.420 nan 0.000 0.265 155 P C -0.682 176.657 177.300 0.064 0.000 1.187 155 P CA 0.085 63.117 63.100 -0.113 0.000 0.766 155 P CB 0.269 31.611 31.700 -0.598 0.000 0.820 156 V N 5.206 125.244 119.914 0.208 0.000 2.304 156 V HA 0.141 4.260 4.120 -0.001 0.000 0.262 156 V C 1.005 177.442 176.094 0.572 0.000 1.061 156 V CA -0.406 62.103 62.300 0.349 0.000 0.872 156 V CB -0.442 31.549 31.823 0.281 0.000 1.077 156 V HN 0.501 nan 8.190 nan 0.000 0.480 157 R N 2.907 123.734 120.500 0.544 0.000 2.538 157 R HA 0.030 4.370 4.340 -0.001 0.000 0.273 157 R C 0.605 177.118 176.300 0.354 0.000 0.967 157 R CA 0.370 56.686 56.100 0.360 0.000 1.101 157 R CB -0.028 30.410 30.300 0.230 0.000 0.908 157 R HN 0.762 nan 8.270 nan 0.000 0.411 158 T N -0.049 114.578 114.554 0.122 0.000 2.918 158 T HA 0.230 4.579 4.350 -0.001 0.000 0.283 158 T C -0.214 174.646 174.700 0.267 0.000 1.001 158 T CA -0.753 61.411 62.100 0.106 0.000 1.041 158 T CB 0.623 69.317 68.868 -0.290 0.000 1.028 158 T HN 0.250 nan 8.240 nan 0.000 0.511 159 Y N 2.341 122.655 120.300 0.023 0.000 2.531 159 Y HA 0.210 4.759 4.550 -0.002 0.000 0.347 159 Y C 2.198 178.024 175.900 -0.124 0.000 1.024 159 Y CA -0.951 57.148 58.100 -0.002 0.000 1.306 159 Y CB -1.110 37.395 38.460 0.075 0.000 1.149 159 Y HN 0.926 nan 8.280 nan 0.000 0.527 160 T N 1.444 115.931 114.554 -0.112 0.000 2.142 160 T HA -0.324 4.025 4.350 -0.001 0.000 0.179 160 T C 0.129 174.569 174.700 -0.433 0.000 1.682 160 T CA 2.253 64.094 62.100 -0.432 0.000 0.955 160 T CB -0.856 67.553 68.868 -0.765 0.000 0.784 160 T HN 0.668 nan 8.240 nan 0.000 0.441 161 H N 1.826 120.953 119.070 0.095 0.000 2.860 161 H HA 0.649 5.204 4.556 -0.000 0.000 0.312 161 H C -0.231 175.180 175.328 0.138 0.000 0.995 161 H CA -0.854 55.243 56.048 0.083 0.000 1.311 161 H CB 0.979 30.771 29.762 0.050 0.000 1.478 161 H HN 0.489 nan 8.280 nan 0.000 0.508 162 E N 2.158 122.479 120.200 0.201 0.000 2.418 162 E HA 0.030 4.379 4.350 -0.001 0.000 0.261 162 E C -0.035 176.674 176.600 0.183 0.000 1.070 162 E CA -0.211 56.302 56.400 0.188 0.000 0.931 162 E CB 1.196 30.943 29.700 0.078 0.000 0.954 162 E HN 0.354 nan 8.360 nan 0.000 0.439 163 V N 4.132 124.155 119.914 0.181 0.000 3.621 163 V HA 0.054 4.174 4.120 -0.001 0.000 0.285 163 V C 0.946 177.078 176.094 0.064 0.000 1.346 163 V CA 0.357 62.749 62.300 0.153 0.000 1.104 163 V CB 0.486 32.457 31.823 0.248 0.000 0.913 163 V HN 0.703 nan 8.190 nan 0.000 0.432 164 V N -0.452 119.481 119.914 0.033 0.000 2.825 164 V HA 0.274 4.393 4.120 -0.001 0.000 0.246 164 V C 0.747 176.869 176.094 0.047 0.000 1.068 164 V CA 1.722 64.028 62.300 0.010 0.000 1.088 164 V CB 0.471 32.289 31.823 -0.008 0.000 0.733 164 V HN 0.695 nan 8.190 nan 0.000 0.468 165 T N -2.317 112.272 114.554 0.059 0.000 2.959 165 T HA 0.015 4.364 4.350 -0.001 0.000 0.298 165 T C -0.448 174.303 174.700 0.086 0.000 1.740 165 T CA -0.558 61.582 62.100 0.067 0.000 1.007 165 T CB 0.089 69.049 68.868 0.154 0.000 2.076 165 T HN -0.186 nan 8.240 nan 0.000 0.542 166 L N -0.175 121.082 121.223 0.057 0.000 2.262 166 L HA 0.365 4.704 4.340 -0.001 0.000 0.197 166 L C 2.015 179.027 176.870 0.236 0.000 1.073 166 L CA 1.442 56.354 54.840 0.120 0.000 0.800 166 L CB -0.738 41.382 42.059 0.101 0.000 0.987 166 L HN 0.802 nan 8.230 nan 0.000 0.470 167 W N -0.348 120.899 121.300 -0.089 0.000 2.350 167 W HA -0.172 4.487 4.660 -0.001 0.000 0.289 167 W C 1.239 177.565 176.519 -0.322 0.000 1.215 167 W CA 0.728 57.881 57.345 -0.320 0.000 1.236 167 W CB -0.816 28.240 29.460 -0.674 0.000 1.130 167 W HN 0.203 nan 8.180 nan 0.000 0.541 168 Y N -0.963 119.577 120.300 0.401 0.000 2.734 168 Y HA 0.344 4.893 4.550 -0.002 0.000 0.278 168 Y C 0.770 176.912 175.900 0.404 0.000 1.108 168 Y CA -0.658 57.670 58.100 0.380 0.000 1.211 168 Y CB -0.344 38.273 38.460 0.262 0.000 1.182 168 Y HN -0.368 nan 8.280 nan 0.000 0.547 169 R N 1.394 122.140 120.500 0.411 0.000 2.407 169 R HA 0.771 5.110 4.340 -0.001 0.000 0.303 169 R C -0.221 176.052 176.300 -0.045 0.000 0.981 169 R CA -0.601 55.626 56.100 0.212 0.000 0.905 169 R CB 0.975 31.350 30.300 0.125 0.000 1.099 169 R HN 0.314 nan 8.270 nan 0.000 0.459 170 A N 5.197 127.845 122.820 -0.286 0.000 2.351 170 A HA 0.327 4.646 4.320 -0.001 0.000 0.257 170 A C -1.859 175.391 177.584 -0.557 0.000 1.087 170 A CA -1.467 50.025 52.037 -0.909 0.000 0.798 170 A CB 0.342 19.030 19.000 -0.521 0.000 1.033 170 A HN 0.631 nan 8.150 nan 0.000 0.488 171 P HA -0.198 nan 4.420 nan 0.000 0.216 171 P C 1.286 178.634 177.300 0.079 0.000 1.150 171 P CA 1.603 64.607 63.100 -0.160 0.000 0.837 171 P CB 0.083 31.821 31.700 0.063 0.000 0.786 172 E N 0.059 120.313 120.200 0.090 0.000 2.204 172 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 172 E C 1.866 178.495 176.600 0.049 0.000 0.989 172 E CA 1.131 57.675 56.400 0.240 0.000 0.824 172 E CB -1.017 28.818 29.700 0.224 0.000 0.756 172 E HN 0.287 nan 8.360 nan 0.000 0.477 173 I N 0.770 121.307 120.570 -0.055 0.000 2.584 173 I HA -0.124 4.046 4.170 -0.001 0.000 0.255 173 I C 2.433 178.515 176.117 -0.058 0.000 1.145 173 I CA 0.334 61.570 61.300 -0.106 0.000 1.462 173 I CB 0.007 37.920 38.000 -0.144 0.000 1.102 173 I HN 0.017 nan 8.210 nan 0.000 0.433 174 L N 0.056 121.254 121.223 -0.042 0.000 2.265 174 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 174 L C 1.500 178.378 176.870 0.012 0.000 1.117 174 L CA 1.077 55.899 54.840 -0.030 0.000 0.782 174 L CB -0.216 41.800 42.059 -0.071 0.000 0.914 174 L HN 0.273 nan 8.230 nan 0.000 0.441 175 L N -0.542 120.712 121.223 0.052 0.000 2.741 175 L HA 0.326 4.665 4.340 -0.001 0.000 0.237 175 L C 1.056 177.946 176.870 0.034 0.000 1.178 175 L CA 0.032 54.923 54.840 0.085 0.000 0.973 175 L CB -0.012 42.127 42.059 0.132 0.000 1.255 175 L HN 0.189 nan 8.230 nan 0.000 0.498 176 G N 0.880 109.676 108.800 -0.006 0.000 2.333 176 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.296 176 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.296 176 G C 0.342 175.204 174.900 -0.064 0.000 1.059 176 G CA 0.111 45.185 45.100 -0.043 0.000 1.050 176 G HN 0.531 nan 8.290 nan 0.000 0.508 177 C N -1.097 118.160 119.300 -0.072 0.000 2.563 177 C HA 0.747 5.206 4.460 -0.001 0.000 0.358 177 C C 1.928 176.808 174.990 -0.183 0.000 1.336 177 C CA -0.095 58.873 59.018 -0.084 0.000 2.454 177 C CB 1.302 29.031 27.740 -0.020 0.000 2.448 177 C HN 0.595 nan 8.230 nan 0.000 0.670 178 K N -0.792 119.464 120.400 -0.240 0.000 2.296 178 K HA 0.169 4.489 4.320 -0.001 0.000 0.200 178 K C -0.601 175.527 176.600 -0.786 0.000 1.048 178 K CA 0.976 56.932 56.287 -0.551 0.000 0.966 178 K CB 0.029 32.136 32.500 -0.654 0.000 0.754 178 K HN 0.764 nan 8.250 nan 0.000 0.466 179 Y N -1.887 118.366 120.300 -0.079 0.000 2.571 179 Y HA 0.279 4.828 4.550 -0.001 0.000 0.341 179 Y C -0.740 175.076 175.900 -0.140 0.000 1.076 179 Y CA -1.492 56.575 58.100 -0.056 0.000 1.029 179 Y CB 0.790 39.256 38.460 0.010 0.000 1.308 179 Y HN -0.203 nan 8.280 nan 0.000 0.461 180 Y N 0.706 121.093 120.300 0.146 0.000 2.334 180 Y HA 0.575 5.124 4.550 -0.002 0.000 0.325 180 Y C 0.606 176.464 175.900 -0.069 0.000 1.308 180 Y CA 0.112 58.217 58.100 0.009 0.000 1.389 180 Y CB 1.408 39.848 38.460 -0.034 0.000 1.328 180 Y HN 0.588 nan 8.280 nan 0.000 0.532 181 S N -2.407 113.322 115.700 0.049 0.000 2.651 181 S HA 0.194 4.663 4.470 -0.001 0.000 0.279 181 S C 0.544 174.979 174.600 -0.275 0.000 1.148 181 S CA -0.323 57.779 58.200 -0.163 0.000 0.837 181 S CB 0.969 64.116 63.200 -0.088 0.000 1.138 181 S HN 0.750 nan 8.310 nan 0.000 0.478 182 T N -1.658 112.610 114.554 -0.476 0.000 2.869 182 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 182 T C 1.807 176.399 174.700 -0.180 0.000 1.082 182 T CA 1.456 63.205 62.100 -0.586 0.000 1.123 182 T CB -0.903 67.609 68.868 -0.593 0.000 0.856 182 T HN 1.012 nan 8.240 nan 0.000 0.499 183 A N 1.487 124.267 122.820 -0.067 0.000 2.015 183 A HA 0.166 4.485 4.320 -0.001 0.000 0.219 183 A C 2.677 180.342 177.584 0.134 0.000 1.163 183 A CA 1.413 53.480 52.037 0.051 0.000 0.646 183 A CB -0.879 18.138 19.000 0.028 0.000 0.806 183 A HN 0.852 nan 8.150 nan 0.000 0.448 184 V N -2.198 117.787 119.914 0.117 0.000 2.548 184 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 184 V C 1.683 177.921 176.094 0.241 0.000 1.055 184 V CA 2.208 64.623 62.300 0.192 0.000 1.065 184 V CB -0.798 31.144 31.823 0.198 0.000 0.681 184 V HN 0.353 nan 8.190 nan 0.000 0.462 185 D N 0.611 121.127 120.400 0.193 0.000 2.144 185 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 185 D C 2.189 178.613 176.300 0.206 0.000 0.984 185 D CA 1.417 55.546 54.000 0.215 0.000 0.834 185 D CB -0.068 40.933 40.800 0.335 0.000 0.955 185 D HN 0.405 nan 8.370 nan 0.000 0.465 186 I N 0.385 121.091 120.570 0.226 0.000 2.315 186 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 186 I C 2.307 178.535 176.117 0.185 0.000 1.117 186 I CA 0.627 62.034 61.300 0.178 0.000 1.404 186 I CB -0.802 37.299 38.000 0.169 0.000 1.071 186 I HN 0.279 nan 8.210 nan 0.000 0.419 187 W N 2.031 123.389 121.300 0.096 0.000 2.358 187 W HA -0.200 4.459 4.660 -0.001 0.000 0.303 187 W C 2.450 179.054 176.519 0.142 0.000 1.208 187 W CA 1.648 59.059 57.345 0.111 0.000 1.274 187 W CB -0.292 29.234 29.460 0.110 0.000 1.138 187 W HN 0.091 nan 8.180 nan 0.000 0.515 188 S N 1.347 117.252 115.700 0.341 0.000 2.356 188 S HA -0.208 4.261 4.470 -0.001 0.000 0.223 188 S C 1.800 176.457 174.600 0.096 0.000 1.032 188 S CA 1.350 59.706 58.200 0.261 0.000 1.005 188 S CB -0.920 62.412 63.200 0.221 0.000 0.867 188 S HN 0.090 nan 8.310 nan 0.000 0.449 189 L N 1.927 123.184 121.223 0.058 0.000 2.043 189 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 189 L C 2.558 179.451 176.870 0.039 0.000 1.075 189 L CA 1.976 56.831 54.840 0.025 0.000 0.752 189 L CB -1.926 40.143 42.059 0.017 0.000 0.891 189 L HN 0.439 nan 8.230 nan 0.000 0.432 190 G N -2.291 106.498 108.800 -0.019 0.000 2.498 190 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 190 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 190 G C 1.612 176.408 174.900 -0.173 0.000 1.119 190 G CA 0.950 46.003 45.100 -0.078 0.000 0.766 190 G HN 0.495 nan 8.290 nan 0.000 0.552 191 C N -0.396 118.815 119.300 -0.149 0.000 2.507 191 C HA 0.280 4.739 4.460 -0.001 0.000 0.280 191 C C 2.682 177.691 174.990 0.032 0.000 1.345 191 C CA -0.122 58.825 59.018 -0.118 0.000 1.736 191 C CB -0.714 27.064 27.740 0.063 0.000 2.060 191 C HN 0.447 nan 8.230 nan 0.000 0.498 192 I N 0.637 121.271 120.570 0.108 0.000 2.286 192 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 192 I C 2.366 178.576 176.117 0.154 0.000 1.115 192 I CA 1.381 62.746 61.300 0.108 0.000 1.392 192 I CB -0.413 37.603 38.000 0.028 0.000 1.065 192 I HN 0.247 nan 8.210 nan 0.000 0.418 193 F N 1.898 121.827 119.950 -0.035 0.000 2.069 193 F HA -0.293 4.234 4.527 -0.002 0.000 0.298 193 F C 2.443 178.192 175.800 -0.085 0.000 1.113 193 F CA 1.477 59.456 58.000 -0.035 0.000 1.214 193 F CB -1.105 37.852 39.000 -0.072 0.000 0.978 193 F HN 0.080 nan 8.300 nan 0.000 0.474 194 A N 0.101 122.774 122.820 -0.245 0.000 1.859 194 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 194 A C 2.275 179.708 177.584 -0.253 0.000 1.198 194 A CA 1.995 53.781 52.037 -0.418 0.000 0.629 194 A CB -1.341 17.365 19.000 -0.490 0.000 0.830 194 A HN 0.567 nan 8.150 nan 0.000 0.446 195 E N -0.861 119.250 120.200 -0.149 0.000 2.086 195 E HA -0.262 4.088 4.350 -0.001 0.000 0.200 195 E C 2.067 178.654 176.600 -0.021 0.000 1.012 195 E CA 1.795 58.150 56.400 -0.076 0.000 0.812 195 E CB -0.221 29.497 29.700 0.031 0.000 0.743 195 E HN 0.655 nan 8.360 nan 0.000 0.453 196 M N -0.300 119.331 119.600 0.051 0.000 2.159 196 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 196 M C 2.206 178.531 176.300 0.042 0.000 1.063 196 M CA 0.986 56.343 55.300 0.096 0.000 1.110 196 M CB 0.114 32.840 32.600 0.210 0.000 1.374 196 M HN 0.105 nan 8.290 nan 0.000 0.411 197 V N -0.296 119.613 119.914 -0.008 0.000 2.307 197 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 197 V C 2.285 178.325 176.094 -0.091 0.000 1.045 197 V CA 2.284 64.548 62.300 -0.059 0.000 1.024 197 V CB -0.902 30.812 31.823 -0.181 0.000 0.651 197 V HN 0.629 nan 8.190 nan 0.000 0.449 198 T N -3.901 110.575 114.554 -0.130 0.000 3.054 198 T HA 0.216 4.565 4.350 -0.001 0.000 0.255 198 T C 1.071 175.700 174.700 -0.117 0.000 1.035 198 T CA 0.111 62.125 62.100 -0.143 0.000 0.941 198 T CB 0.167 68.912 68.868 -0.203 0.000 1.026 198 T HN 0.441 nan 8.240 nan 0.000 0.533 199 R N 0.040 120.485 120.500 -0.092 0.000 3.785 199 R HA -0.166 4.173 4.340 -0.001 0.000 0.476 199 R C -0.219 176.034 176.300 -0.078 0.000 0.905 199 R CA 1.617 57.673 56.100 -0.073 0.000 1.412 199 R CB -1.577 28.679 30.300 -0.072 0.000 2.077 199 R HN 0.717 nan 8.270 nan 0.000 0.504 200 R N -0.258 120.172 120.500 -0.117 0.000 2.744 200 R HA 0.782 5.121 4.340 -0.001 0.000 0.279 200 R C -0.641 175.525 176.300 -0.224 0.000 0.977 200 R CA -0.309 55.702 56.100 -0.149 0.000 0.906 200 R CB 1.444 31.648 30.300 -0.159 0.000 1.197 200 R HN 0.080 nan 8.270 nan 0.000 0.463 201 A N 2.890 125.529 122.820 -0.301 0.000 2.511 201 A HA 0.091 4.410 4.320 -0.001 0.000 0.242 201 A C 0.950 178.215 177.584 -0.531 0.000 1.069 201 A CA -0.522 51.251 52.037 -0.440 0.000 0.763 201 A CB 0.050 18.587 19.000 -0.771 0.000 1.001 201 A HN 0.911 nan 8.150 nan 0.000 0.498 202 L N 1.191 122.074 121.223 -0.567 0.000 2.017 202 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 202 L C -0.102 176.306 176.870 -0.769 0.000 1.073 202 L CA 1.394 55.756 54.840 -0.797 0.000 0.745 202 L CB -0.129 41.242 42.059 -1.148 0.000 0.894 202 L HN 0.729 nan 8.230 nan 0.000 0.432 203 F N 0.267 119.987 119.950 -0.383 0.000 2.686 203 F HA 0.330 4.857 4.527 -0.002 0.000 0.365 203 F C -2.124 173.334 175.800 -0.570 0.000 1.196 203 F CA -3.258 54.540 58.000 -0.336 0.000 1.198 203 F CB 0.299 39.228 39.000 -0.118 0.000 1.454 203 F HN -0.061 nan 8.300 nan 0.000 0.539 204 P HA 0.167 nan 4.420 nan 0.000 0.225 204 P C 0.626 177.891 177.300 -0.058 0.000 1.830 204 P CA 0.133 62.621 63.100 -1.019 0.000 1.051 204 P CB 0.436 31.565 31.700 -0.951 0.000 1.929 205 G N 1.644 110.519 108.800 0.125 0.000 2.484 205 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.235 205 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.235 205 G C 0.379 175.432 174.900 0.255 0.000 1.282 205 G CA -0.203 45.001 45.100 0.173 0.000 0.857 205 G HN 0.295 nan 8.290 nan 0.000 0.571 206 D N -0.801 119.673 120.400 0.123 0.000 2.402 206 D HA 0.199 4.838 4.640 -0.001 0.000 0.216 206 D C 0.753 177.072 176.300 0.032 0.000 1.128 206 D CA 0.763 54.817 54.000 0.090 0.000 0.833 206 D CB 0.459 41.299 40.800 0.067 0.000 0.971 206 D HN 0.549 nan 8.370 nan 0.000 0.503 207 S N -1.549 114.160 115.700 0.014 0.000 2.714 207 S HA 0.048 4.517 4.470 -0.001 0.000 0.284 207 S C 0.629 175.198 174.600 -0.052 0.000 1.019 207 S CA -0.717 57.471 58.200 -0.021 0.000 0.856 207 S CB 1.123 64.299 63.200 -0.041 0.000 1.075 207 S HN -0.126 nan 8.310 nan 0.000 0.455 208 E N 0.433 120.603 120.200 -0.050 0.000 2.095 208 E HA -0.238 4.111 4.350 -0.001 0.000 0.212 208 E C 1.549 178.057 176.600 -0.153 0.000 1.044 208 E CA 2.201 58.559 56.400 -0.070 0.000 0.857 208 E CB -0.322 29.349 29.700 -0.048 0.000 0.764 208 E HN 0.582 nan 8.360 nan 0.000 0.462 209 I N 1.171 121.618 120.570 -0.206 0.000 2.226 209 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 209 I C 2.014 177.812 176.117 -0.532 0.000 1.100 209 I CA 1.586 62.640 61.300 -0.410 0.000 1.374 209 I CB -0.271 37.478 38.000 -0.418 0.000 1.057 209 I HN 0.079 nan 8.210 nan 0.000 0.413 210 D N -0.706 119.511 120.400 -0.306 0.000 2.144 210 D HA -0.262 4.377 4.640 -0.001 0.000 0.199 210 D C 2.148 178.361 176.300 -0.145 0.000 0.984 210 D CA 1.110 54.993 54.000 -0.194 0.000 0.834 210 D CB -0.021 40.735 40.800 -0.072 0.000 0.955 210 D HN 0.304 nan 8.370 nan 0.000 0.465 211 Q N -0.166 119.556 119.800 -0.130 0.000 2.079 211 Q HA -0.055 4.284 4.340 -0.001 0.000 0.200 211 Q C 2.188 178.064 176.000 -0.207 0.000 0.974 211 Q CA 0.991 56.741 55.803 -0.089 0.000 0.840 211 Q CB -0.431 28.298 28.738 -0.016 0.000 0.898 211 Q HN 0.348 nan 8.270 nan 0.000 0.430 212 L N -0.622 120.414 121.223 -0.313 0.000 2.012 212 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 212 L C 1.937 178.496 176.870 -0.518 0.000 1.073 212 L CA 1.523 56.031 54.840 -0.554 0.000 0.748 212 L CB -0.487 41.161 42.059 -0.686 0.000 0.891 212 L HN 0.335 nan 8.230 nan 0.000 0.431 213 F N 0.023 119.675 119.950 -0.498 0.000 2.456 213 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 213 F C 2.640 178.165 175.800 -0.459 0.000 1.104 213 F CA 0.670 58.452 58.000 -0.363 0.000 1.435 213 F CB -0.655 38.299 39.000 -0.078 0.000 1.078 213 F HN 0.042 nan 8.300 nan 0.000 0.546 214 R N -0.156 120.231 120.500 -0.188 0.000 2.075 214 R HA -0.023 4.316 4.340 -0.001 0.000 0.226 214 R C 2.288 178.339 176.300 -0.416 0.000 1.114 214 R CA 0.926 56.881 56.100 -0.241 0.000 0.972 214 R CB -0.316 29.915 30.300 -0.116 0.000 0.869 214 R HN 0.190 nan 8.270 nan 0.000 0.437 215 I N 0.337 120.542 120.570 -0.609 0.000 2.069 215 I HA -0.336 3.833 4.170 -0.001 0.000 0.237 215 I C 1.899 177.922 176.117 -0.157 0.000 1.053 215 I CA 1.451 62.264 61.300 -0.811 0.000 1.311 215 I CB -0.367 37.383 38.000 -0.416 0.000 1.030 215 I HN 0.086 nan 8.210 nan 0.000 0.398 216 F N 0.975 120.820 119.950 -0.174 0.000 2.154 216 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 216 F C 2.695 178.338 175.800 -0.262 0.000 1.087 216 F CA 1.396 59.364 58.000 -0.053 0.000 1.274 216 F CB -1.153 37.861 39.000 0.024 0.000 1.009 216 F HN 0.067 nan 8.300 nan 0.000 0.485 217 R N -1.051 119.140 120.500 -0.514 0.000 2.148 217 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 217 R C 2.009 178.132 176.300 -0.295 0.000 1.103 217 R CA 1.551 57.125 56.100 -0.877 0.000 0.983 217 R CB -0.200 29.535 30.300 -0.943 0.000 0.874 217 R HN 0.154 nan 8.270 nan 0.000 0.451 218 T N -0.375 114.116 114.554 -0.106 0.000 3.034 218 T HA 0.184 4.533 4.350 -0.001 0.000 0.248 218 T C 1.076 175.871 174.700 0.158 0.000 1.040 218 T CA 0.333 62.466 62.100 0.055 0.000 1.107 218 T CB 0.424 69.415 68.868 0.204 0.000 0.932 218 T HN 0.085 nan 8.240 nan 0.000 0.474 219 L N 0.759 122.099 121.223 0.194 0.000 2.857 219 L HA 0.469 4.808 4.340 -0.001 0.000 0.249 219 L C 1.084 178.111 176.870 0.262 0.000 1.172 219 L CA -0.505 54.470 54.840 0.225 0.000 0.980 219 L CB -0.193 41.949 42.059 0.138 0.000 1.299 219 L HN 0.306 nan 8.230 nan 0.000 0.535 220 G N 0.626 109.567 108.800 0.236 0.000 2.829 220 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.628 220 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.628 220 G C -0.289 174.705 174.900 0.156 0.000 1.412 220 G CA -0.520 44.710 45.100 0.217 0.000 0.864 220 G HN 0.059 nan 8.290 nan 0.000 0.544 221 T N 2.922 117.460 114.554 -0.025 0.000 2.738 221 T HA 0.555 4.904 4.350 -0.001 0.000 0.298 221 T C -2.152 172.278 174.700 -0.451 0.000 0.962 221 T CA -0.670 61.161 62.100 -0.449 0.000 0.972 221 T CB 1.459 70.158 68.868 -0.281 0.000 0.928 221 T HN 0.559 nan 8.240 nan 0.000 0.474 222 P HA 0.096 nan 4.420 nan 0.000 0.261 222 P C -0.383 176.758 177.300 -0.264 0.000 1.173 222 P CA 0.085 62.896 63.100 -0.482 0.000 0.760 222 P CB 0.389 31.770 31.700 -0.533 0.000 0.783 223 D N 0.724 121.044 120.400 -0.133 0.000 2.650 223 D HA 0.202 4.842 4.640 -0.001 0.000 0.255 223 D C 0.880 177.119 176.300 -0.101 0.000 1.135 223 D CA -0.521 53.408 54.000 -0.119 0.000 1.099 223 D CB 0.334 41.102 40.800 -0.053 0.000 1.273 223 D HN 0.109 nan 8.370 nan 0.000 0.628 224 E N -0.469 119.674 120.200 -0.095 0.000 2.110 224 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 224 E C 2.158 178.773 176.600 0.024 0.000 0.988 224 E CA 0.686 57.050 56.400 -0.060 0.000 0.804 224 E CB -0.288 29.374 29.700 -0.063 0.000 0.745 224 E HN 0.328 nan 8.360 nan 0.000 0.458 225 V N 1.555 121.487 119.914 0.031 0.000 2.255 225 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 225 V C 2.657 178.818 176.094 0.112 0.000 1.051 225 V CA 1.975 64.311 62.300 0.058 0.000 1.018 225 V CB -0.717 31.132 31.823 0.045 0.000 0.641 225 V HN 0.171 nan 8.190 nan 0.000 0.445 226 V N -4.245 115.755 119.914 0.143 0.000 2.809 226 V HA -0.049 4.070 4.120 -0.001 0.000 0.256 226 V C 0.870 177.186 176.094 0.371 0.000 1.080 226 V CA 0.830 63.272 62.300 0.235 0.000 1.102 226 V CB -0.447 31.517 31.823 0.234 0.000 0.705 226 V HN 0.656 nan 8.190 nan 0.000 0.475 227 W N 1.702 123.039 121.300 0.061 0.000 1.768 227 W HA 0.501 5.160 4.660 -0.002 0.000 0.306 227 W C -3.467 173.039 176.519 -0.022 0.000 1.025 227 W CA -2.956 54.416 57.345 0.045 0.000 0.993 227 W CB 0.422 29.902 29.460 0.034 0.000 0.966 227 W HN 0.056 nan 8.180 nan 0.000 0.285 228 P HA 0.382 nan 4.420 nan 0.000 0.267 228 P C 0.874 178.131 177.300 -0.071 0.000 1.205 228 P CA 2.325 65.445 63.100 0.034 0.000 0.765 228 P CB 1.155 32.895 31.700 0.067 0.000 0.828 229 G N 1.432 110.109 108.800 -0.204 0.000 2.376 229 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.208 229 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.208 229 G C 1.007 175.613 174.900 -0.490 0.000 1.032 229 G CA 0.165 45.104 45.100 -0.269 0.000 0.641 229 G HN 0.346 nan 8.290 nan 0.000 0.503 230 V N 1.454 120.854 119.914 -0.857 0.000 2.250 230 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 230 V C 3.160 178.697 176.094 -0.929 0.000 1.065 230 V CA 3.788 65.441 62.300 -1.079 0.000 1.039 230 V CB -2.240 28.846 31.823 -1.227 0.000 0.647 230 V HN 1.041 nan 8.190 nan 0.000 0.446 231 T N 0.596 114.604 114.554 -0.910 0.000 2.760 231 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 231 T C 1.420 175.999 174.700 -0.202 0.000 1.047 231 T CA 1.817 63.465 62.100 -0.753 0.000 1.139 231 T CB -0.792 67.894 68.868 -0.303 0.000 0.855 231 T HN 0.815 nan 8.240 nan 0.000 0.471 232 S N 0.194 115.767 115.700 -0.213 0.000 2.526 232 S HA 0.556 5.025 4.470 -0.001 0.000 0.247 232 S C -0.008 174.543 174.600 -0.081 0.000 1.076 232 S CA -0.831 57.314 58.200 -0.092 0.000 1.105 232 S CB -0.498 62.649 63.200 -0.089 0.000 0.793 232 S HN 0.397 nan 8.310 nan 0.000 0.458 233 M N 1.505 121.064 119.600 -0.068 0.000 2.436 233 M HA 0.405 4.884 4.480 -0.001 0.000 0.331 233 M C -1.957 174.354 176.300 0.018 0.000 1.135 233 M CA -2.478 52.792 55.300 -0.051 0.000 0.987 233 M CB 1.957 34.491 32.600 -0.110 0.000 1.687 233 M HN -0.070 nan 8.290 nan 0.000 0.445 234 P HA -0.204 nan 4.420 nan 0.000 0.218 234 P C 0.095 177.407 177.300 0.020 0.000 1.150 234 P CA 1.575 64.675 63.100 0.000 0.000 0.841 234 P CB 0.205 31.895 31.700 -0.017 0.000 0.784 235 D N -4.342 116.096 120.400 0.062 0.000 2.433 235 D HA 0.050 4.689 4.640 -0.001 0.000 0.211 235 D C 0.306 176.700 176.300 0.156 0.000 1.114 235 D CA -0.259 53.792 54.000 0.085 0.000 0.837 235 D CB -0.151 40.705 40.800 0.094 0.000 0.984 235 D HN 0.201 nan 8.370 nan 0.000 0.505 236 Y N 2.060 122.385 120.300 0.042 0.000 2.397 236 Y HA 0.189 4.739 4.550 -0.001 0.000 0.335 236 Y C 0.012 175.703 175.900 -0.349 0.000 1.213 236 Y CA 0.201 58.305 58.100 0.007 0.000 1.391 236 Y CB 0.566 39.038 38.460 0.020 0.000 1.293 236 Y HN -0.416 nan 8.280 nan 0.000 0.557 237 K N 6.404 125.576 120.400 -2.047 0.000 2.468 237 K HA 0.234 4.553 4.320 -0.001 0.000 0.252 237 K C -2.401 173.286 176.600 -1.522 0.000 0.932 237 K CA -1.810 53.575 56.287 -1.503 0.000 0.794 237 K CB 2.125 33.791 32.500 -1.390 0.000 1.241 237 K HN 0.348 nan 8.250 nan 0.000 0.428 238 P HA -0.167 nan 4.420 nan 0.000 0.222 238 P C 1.018 178.127 177.300 -0.320 0.000 1.147 238 P CA 1.125 63.995 63.100 -0.384 0.000 0.790 238 P CB 0.267 31.845 31.700 -0.202 0.000 0.780 239 S N -2.438 113.041 115.700 -0.368 0.000 2.593 239 S HA 0.045 4.515 4.470 -0.001 0.000 0.217 239 S C 0.613 175.183 174.600 -0.049 0.000 0.966 239 S CA -0.413 57.682 58.200 -0.174 0.000 0.914 239 S CB -1.067 62.058 63.200 -0.125 0.000 0.776 239 S HN -0.193 nan 8.310 nan 0.000 0.523 240 F N 3.804 123.681 119.950 -0.122 0.000 2.623 240 F HA 0.285 4.810 4.527 -0.002 0.000 0.386 240 F C -1.882 173.770 175.800 -0.248 0.000 1.068 240 F CA -2.347 55.606 58.000 -0.077 0.000 1.265 240 F CB -0.801 38.214 39.000 0.024 0.000 1.026 240 F HN 0.118 nan 8.300 nan 0.000 0.568 241 P HA 0.021 nan 4.420 nan 0.000 0.266 241 P C -0.828 176.074 177.300 -0.663 0.000 1.193 241 P CA -0.073 62.605 63.100 -0.704 0.000 0.770 241 P CB 0.466 31.305 31.700 -1.435 0.000 0.836 242 K N 2.500 122.555 120.400 -0.575 0.000 2.292 242 K HA 0.262 4.582 4.320 -0.001 0.000 0.270 242 K C -0.590 175.795 176.600 -0.357 0.000 1.062 242 K CA -0.217 55.869 56.287 -0.335 0.000 0.916 242 K CB 0.305 32.692 32.500 -0.189 0.000 1.166 242 K HN 0.428 nan 8.250 nan 0.000 0.458 243 W N 1.279 122.532 121.300 -0.077 0.000 2.367 243 W HA 0.617 5.276 4.660 -0.002 0.000 0.369 243 W C 0.037 176.543 176.519 -0.022 0.000 1.276 243 W CA -1.176 56.145 57.345 -0.039 0.000 1.415 243 W CB 1.243 30.691 29.460 -0.020 0.000 1.306 243 W HN 0.384 nan 8.180 nan 0.000 0.669 244 A N 1.415 124.399 122.820 0.274 0.000 2.304 244 A HA 0.495 4.814 4.320 -0.001 0.000 0.323 244 A C -0.077 177.593 177.584 0.145 0.000 1.195 244 A CA -0.847 51.283 52.037 0.156 0.000 0.826 244 A CB 0.688 19.754 19.000 0.110 0.000 1.184 244 A HN 0.633 nan 8.150 nan 0.000 0.496 245 R N 2.477 123.048 120.500 0.119 0.000 2.501 245 R HA -0.017 4.322 4.340 -0.001 0.000 0.319 245 R C -0.156 176.201 176.300 0.095 0.000 0.913 245 R CA 0.562 56.727 56.100 0.109 0.000 1.104 245 R CB -0.006 30.338 30.300 0.074 0.000 0.901 245 R HN 0.785 nan 8.270 nan 0.000 0.407 246 Q N 2.808 122.675 119.800 0.111 0.000 2.352 246 Q HA -0.042 4.297 4.340 -0.001 0.000 0.260 246 Q C -0.400 175.679 176.000 0.133 0.000 0.976 246 Q CA -0.117 55.746 55.803 0.100 0.000 0.881 246 Q CB 0.811 29.598 28.738 0.080 0.000 1.235 246 Q HN 0.596 nan 8.270 nan 0.000 0.419 247 D N 0.718 121.175 120.400 0.095 0.000 2.571 247 D HA -0.150 4.489 4.640 -0.001 0.000 0.231 247 D C 0.183 176.602 176.300 0.200 0.000 1.133 247 D CA 0.444 54.510 54.000 0.111 0.000 0.862 247 D CB 0.388 41.224 40.800 0.060 0.000 1.179 247 D HN 0.348 nan 8.370 nan 0.000 0.474 248 F N 1.607 121.522 119.950 -0.059 0.000 2.234 248 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 248 F C 2.595 178.338 175.800 -0.095 0.000 1.087 248 F CA 0.985 58.932 58.000 -0.089 0.000 1.340 248 F CB -0.682 38.255 39.000 -0.105 0.000 1.031 248 F HN 0.375 nan 8.300 nan 0.000 0.500 249 S N -0.860 114.887 115.700 0.078 0.000 2.469 249 S HA -0.144 4.325 4.470 -0.001 0.000 0.238 249 S C 1.928 176.507 174.600 -0.036 0.000 0.998 249 S CA 0.674 58.874 58.200 -0.000 0.000 0.957 249 S CB -0.218 62.990 63.200 0.013 0.000 0.764 249 S HN 0.306 nan 8.310 nan 0.000 0.514 250 K N 0.589 120.973 120.400 -0.027 0.000 2.262 250 K HA 0.220 4.540 4.320 -0.001 0.000 0.200 250 K C 1.785 178.325 176.600 -0.099 0.000 1.049 250 K CA 0.452 56.712 56.287 -0.044 0.000 0.979 250 K CB -0.025 32.468 32.500 -0.012 0.000 0.773 250 K HN 0.278 nan 8.250 nan 0.000 0.474 251 V N 0.587 120.403 119.914 -0.163 0.000 2.672 251 V HA -0.038 4.081 4.120 -0.001 0.000 0.242 251 V C 0.906 176.807 176.094 -0.322 0.000 1.059 251 V CA 0.794 62.932 62.300 -0.270 0.000 1.081 251 V CB 1.103 32.672 31.823 -0.423 0.000 0.752 251 V HN 0.110 nan 8.190 nan 0.000 0.472 252 V N -1.270 118.438 119.914 -0.342 0.000 2.326 252 V HA 0.473 4.593 4.120 -0.001 0.000 0.254 252 V C -1.268 174.709 176.094 -0.195 0.000 1.022 252 V CA -1.534 60.581 62.300 -0.308 0.000 1.074 252 V CB 0.475 32.045 31.823 -0.423 0.000 1.305 252 V HN 0.201 nan 8.190 nan 0.000 0.506 253 P HA -0.149 nan 4.420 nan 0.000 0.214 253 P C -1.245 176.011 177.300 -0.073 0.000 1.164 253 P CA 2.627 65.673 63.100 -0.090 0.000 0.942 253 P CB -1.389 30.264 31.700 -0.079 0.000 0.791 254 P HA -0.076 nan 4.420 nan 0.000 0.219 254 P C 0.793 178.081 177.300 -0.020 0.000 1.146 254 P CA 0.646 63.720 63.100 -0.043 0.000 0.808 254 P CB -0.320 31.352 31.700 -0.047 0.000 0.779 255 L N 0.665 121.863 121.223 -0.041 0.000 2.473 255 L HA 0.059 4.398 4.340 -0.001 0.000 0.268 255 L C 0.855 177.752 176.870 0.045 0.000 1.215 255 L CA 0.108 54.955 54.840 0.012 0.000 0.823 255 L CB -0.236 41.779 42.059 -0.073 0.000 1.099 255 L HN 0.006 nan 8.230 nan 0.000 0.483 256 D N -0.171 120.299 120.400 0.116 0.000 2.451 256 D HA 0.153 4.792 4.640 -0.001 0.000 0.259 256 D C 0.618 176.981 176.300 0.106 0.000 1.201 256 D CA -0.299 53.763 54.000 0.104 0.000 1.028 256 D CB 0.491 41.361 40.800 0.117 0.000 1.095 256 D HN 0.501 nan 8.370 nan 0.000 0.539 257 E N -0.733 119.518 120.200 0.086 0.000 2.110 257 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 257 E C 1.138 177.799 176.600 0.100 0.000 0.988 257 E CA 1.252 57.696 56.400 0.072 0.000 0.804 257 E CB -0.079 29.652 29.700 0.051 0.000 0.745 257 E HN 0.422 nan 8.360 nan 0.000 0.458 258 D N -0.787 119.708 120.400 0.158 0.000 2.213 258 D HA 0.001 4.640 4.640 -0.001 0.000 0.205 258 D C 1.970 178.410 176.300 0.234 0.000 0.961 258 D CA 1.088 55.225 54.000 0.228 0.000 0.853 258 D CB -0.173 40.773 40.800 0.244 0.000 0.967 258 D HN 0.271 nan 8.370 nan 0.000 0.496 259 G N 1.024 109.925 108.800 0.168 0.000 2.421 259 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 259 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 259 G C 1.727 176.528 174.900 -0.166 0.000 1.171 259 G CA 0.226 45.114 45.100 -0.353 0.000 0.775 259 G HN 0.196 nan 8.290 nan 0.000 0.543 260 R N 0.401 120.881 120.500 -0.033 0.000 2.103 260 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 260 R C 2.942 179.265 176.300 0.038 0.000 1.142 260 R CA 1.545 57.670 56.100 0.042 0.000 0.960 260 R CB -0.544 29.805 30.300 0.081 0.000 0.858 260 R HN 0.461 nan 8.270 nan 0.000 0.439 261 S N 1.048 116.767 115.700 0.031 0.000 2.359 261 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 261 S C 1.934 176.506 174.600 -0.046 0.000 1.035 261 S CA 1.381 59.599 58.200 0.031 0.000 1.018 261 S CB -0.101 63.188 63.200 0.149 0.000 0.876 261 S HN 0.321 nan 8.310 nan 0.000 0.448 262 L N 0.798 121.921 121.223 -0.166 0.000 2.127 262 L HA 0.278 4.617 4.340 -0.001 0.000 0.203 262 L C 2.137 178.912 176.870 -0.159 0.000 1.080 262 L CA 1.294 55.884 54.840 -0.416 0.000 0.768 262 L CB -0.739 40.782 42.059 -0.898 0.000 0.924 262 L HN 0.399 nan 8.230 nan 0.000 0.444 263 L N -0.173 121.024 121.223 -0.043 0.000 2.197 263 L HA -0.224 4.115 4.340 -0.001 0.000 0.215 263 L C 2.559 179.487 176.870 0.096 0.000 1.095 263 L CA 2.228 57.097 54.840 0.048 0.000 0.764 263 L CB -0.929 41.088 42.059 -0.070 0.000 0.897 263 L HN 0.643 nan 8.230 nan 0.000 0.436 264 S N -2.177 113.531 115.700 0.014 0.000 2.478 264 S HA -0.075 4.394 4.470 -0.001 0.000 0.222 264 S C 1.747 176.277 174.600 -0.116 0.000 1.008 264 S CA 0.505 58.593 58.200 -0.186 0.000 0.928 264 S CB -0.193 62.667 63.200 -0.566 0.000 0.781 264 S HN 0.698 nan 8.310 nan 0.000 0.518 265 Q N 0.113 119.882 119.800 -0.051 0.000 2.269 265 Q HA 0.228 4.567 4.340 -0.001 0.000 0.201 265 Q C 1.967 177.996 176.000 0.048 0.000 0.946 265 Q CA 0.913 56.732 55.803 0.026 0.000 0.877 265 Q CB -0.215 28.531 28.738 0.013 0.000 0.963 265 Q HN 0.599 nan 8.270 nan 0.000 0.472 266 M N 0.032 119.638 119.600 0.009 0.000 2.476 266 M HA -0.059 4.420 4.480 -0.001 0.000 0.262 266 M C 1.245 177.536 176.300 -0.016 0.000 1.079 266 M CA 1.124 56.433 55.300 0.015 0.000 1.104 266 M CB 0.266 32.862 32.600 -0.007 0.000 1.409 266 M HN 0.132 nan 8.290 nan 0.000 0.467 267 L N -1.421 119.766 121.223 -0.060 0.000 2.769 267 L HA 0.171 4.510 4.340 -0.001 0.000 0.240 267 L C 0.702 177.611 176.870 0.065 0.000 1.163 267 L CA -0.446 54.295 54.840 -0.165 0.000 0.962 267 L CB -0.379 41.555 42.059 -0.209 0.000 1.258 267 L HN 0.206 nan 8.230 nan 0.000 0.513 268 H N -0.368 118.695 119.070 -0.013 0.000 2.948 268 H HA -0.073 4.482 4.556 -0.002 0.000 0.351 268 H C 0.348 175.653 175.328 -0.038 0.000 1.079 268 H CA 0.908 56.924 56.048 -0.054 0.000 1.407 268 H CB 0.905 30.643 29.762 -0.039 0.000 1.373 268 H HN 0.007 nan 8.280 nan 0.000 0.605 269 Y N 0.920 121.330 120.300 0.184 0.000 2.153 269 Y HA -0.128 4.421 4.550 -0.002 0.000 0.289 269 Y C 1.328 176.632 175.900 -0.994 0.000 1.119 269 Y CA 1.258 59.182 58.100 -0.292 0.000 1.116 269 Y CB -0.297 38.054 38.460 -0.182 0.000 1.004 269 Y HN 0.597 nan 8.280 nan 0.000 0.501 270 D N 1.363 121.344 120.400 -0.697 0.000 2.502 270 D HA -0.049 4.590 4.640 -0.001 0.000 0.249 270 D C -1.928 174.137 176.300 -0.393 0.000 1.188 270 D CA -1.185 52.323 54.000 -0.819 0.000 0.890 270 D CB 1.078 41.728 40.800 -0.250 0.000 1.140 270 D HN 0.061 nan 8.370 nan 0.000 0.505 271 P HA -0.136 nan 4.420 nan 0.000 0.216 271 P C 0.941 178.192 177.300 -0.082 0.000 1.150 271 P CA 0.882 63.909 63.100 -0.120 0.000 0.843 271 P CB 0.202 31.878 31.700 -0.041 0.000 0.787 272 N N -0.997 117.665 118.700 -0.063 0.000 2.573 272 N HA -0.092 4.647 4.740 -0.001 0.000 0.187 272 N C 1.022 176.483 175.510 -0.082 0.000 1.107 272 N CA 0.915 53.942 53.050 -0.038 0.000 0.918 272 N CB 0.033 38.523 38.487 0.005 0.000 0.966 272 N HN 0.170 nan 8.380 nan 0.000 0.448 273 K N -0.050 120.250 120.400 -0.168 0.000 2.440 273 K HA 0.137 4.456 4.320 -0.001 0.000 0.207 273 K C 0.535 176.976 176.600 -0.264 0.000 1.112 273 K CA -0.206 55.919 56.287 -0.270 0.000 1.036 273 K CB 1.045 33.243 32.500 -0.503 0.000 0.935 273 K HN 0.059 nan 8.250 nan 0.000 0.564 274 R N 1.534 121.942 120.500 -0.154 0.000 2.590 274 R HA 0.193 4.532 4.340 -0.001 0.000 0.274 274 R C 0.034 176.335 176.300 0.003 0.000 1.061 274 R CA -0.129 55.951 56.100 -0.032 0.000 1.081 274 R CB 0.363 30.690 30.300 0.045 0.000 0.984 274 R HN 0.044 nan 8.270 nan 0.000 0.448 275 I N 2.835 123.426 120.570 0.035 0.000 2.692 275 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 275 I C 0.297 176.458 176.117 0.073 0.000 1.159 275 I CA 0.403 61.733 61.300 0.049 0.000 1.423 275 I CB 0.949 38.981 38.000 0.053 0.000 1.380 275 I HN 0.757 nan 8.210 nan 0.000 0.580 276 S N 5.805 121.554 115.700 0.081 0.000 2.617 276 S HA 0.358 4.827 4.470 -0.001 0.000 0.269 276 S C 1.123 175.787 174.600 0.108 0.000 1.292 276 S CA -0.040 58.225 58.200 0.110 0.000 1.010 276 S CB 1.739 65.004 63.200 0.109 0.000 0.944 276 S HN 0.828 nan 8.310 nan 0.000 0.536 277 A N 3.354 126.241 122.820 0.111 0.000 1.892 277 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 277 A C 2.172 179.786 177.584 0.051 0.000 1.188 277 A CA 1.992 54.059 52.037 0.050 0.000 0.631 277 A CB -1.145 17.835 19.000 -0.034 0.000 0.822 277 A HN 0.983 nan 8.150 nan 0.000 0.447 278 K N -0.730 119.709 120.400 0.064 0.000 2.013 278 K HA -0.306 4.014 4.320 -0.001 0.000 0.225 278 K C 2.332 178.998 176.600 0.110 0.000 1.056 278 K CA 1.846 58.179 56.287 0.077 0.000 0.971 278 K CB -0.545 32.006 32.500 0.085 0.000 0.731 278 K HN 0.486 nan 8.250 nan 0.000 0.450 279 A N 1.038 123.929 122.820 0.118 0.000 1.869 279 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 279 A C 2.364 180.074 177.584 0.209 0.000 1.203 279 A CA 2.719 54.844 52.037 0.148 0.000 0.638 279 A CB -1.247 17.830 19.000 0.128 0.000 0.831 279 A HN 0.506 nan 8.150 nan 0.000 0.450 280 A N -0.557 122.379 122.820 0.193 0.000 1.954 280 A HA -0.242 4.077 4.320 -0.001 0.000 0.222 280 A C 2.195 180.075 177.584 0.493 0.000 1.199 280 A CA 2.024 54.230 52.037 0.282 0.000 0.657 280 A CB -0.822 18.306 19.000 0.214 0.000 0.823 280 A HN 0.559 nan 8.150 nan 0.000 0.463 281 L N -1.365 120.047 121.223 0.314 0.000 2.141 281 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 281 L C 2.768 179.916 176.870 0.463 0.000 1.094 281 L CA 0.880 55.909 54.840 0.314 0.000 0.763 281 L CB -0.388 41.729 42.059 0.097 0.000 0.908 281 L HN 0.451 nan 8.230 nan 0.000 0.437 282 A N -2.099 120.926 122.820 0.342 0.000 2.235 282 A HA -0.087 4.232 4.320 -0.001 0.000 0.208 282 A C 0.860 178.622 177.584 0.297 0.000 1.172 282 A CA 0.083 52.286 52.037 0.277 0.000 0.786 282 A CB -0.812 18.300 19.000 0.188 0.000 0.804 282 A HN 0.331 nan 8.150 nan 0.000 0.479 283 H N 0.091 119.340 119.070 0.299 0.000 2.610 283 H HA 0.163 4.719 4.556 -0.001 0.000 0.336 283 H C -1.658 173.744 175.328 0.123 0.000 1.087 283 H CA -1.607 54.547 56.048 0.176 0.000 1.405 283 H CB 1.385 31.221 29.762 0.123 0.000 1.460 283 H HN -0.001 nan 8.280 nan 0.000 0.538 284 P HA -0.257 nan 4.420 nan 0.000 0.219 284 P C 1.286 178.566 177.300 -0.034 0.000 1.153 284 P CA 1.285 64.278 63.100 -0.177 0.000 0.865 284 P CB -0.239 31.278 31.700 -0.305 0.000 0.788 285 F N -1.369 118.514 119.950 -0.113 0.000 2.408 285 F HA -0.076 4.450 4.527 -0.001 0.000 0.300 285 F C 1.269 176.863 175.800 -0.343 0.000 1.090 285 F CA 1.039 58.901 58.000 -0.230 0.000 1.427 285 F CB -0.379 38.395 39.000 -0.377 0.000 1.070 285 F HN -0.215 nan 8.300 nan 0.000 0.549 286 F N -0.223 119.756 119.950 0.048 0.000 2.641 286 F HA 0.212 4.738 4.527 -0.002 0.000 0.302 286 F C 1.952 177.597 175.800 -0.257 0.000 1.098 286 F CA -0.148 57.751 58.000 -0.169 0.000 1.318 286 F CB -0.793 38.166 39.000 -0.069 0.000 1.035 286 F HN -0.031 nan 8.300 nan 0.000 0.551 287 Q N 0.813 120.574 119.800 -0.065 0.000 2.083 287 Q HA -0.141 4.198 4.340 -0.001 0.000 0.198 287 Q C 0.960 176.893 176.000 -0.111 0.000 0.969 287 Q CA 1.739 57.499 55.803 -0.071 0.000 0.838 287 Q CB 0.032 28.733 28.738 -0.062 0.000 0.900 287 Q HN 0.397 nan 8.270 nan 0.000 0.436 288 D N -1.021 119.292 120.400 -0.144 0.000 2.460 288 D HA 0.040 4.679 4.640 -0.001 0.000 0.229 288 D C -0.286 175.919 176.300 -0.158 0.000 1.170 288 D CA -0.245 53.673 54.000 -0.138 0.000 0.827 288 D CB 0.128 40.848 40.800 -0.134 0.000 0.973 288 D HN 0.007 nan 8.370 nan 0.000 0.496 289 V N 1.198 120.997 119.914 -0.193 0.000 2.521 289 V HA 0.310 4.429 4.120 -0.001 0.000 0.286 289 V C 0.642 176.644 176.094 -0.154 0.000 1.034 289 V CA 0.566 62.743 62.300 -0.206 0.000 1.045 289 V CB 0.693 32.294 31.823 -0.369 0.000 0.974 289 V HN 0.560 nan 8.190 nan 0.000 0.480 290 T N 3.856 118.348 114.554 -0.104 0.000 2.819 290 T HA 0.489 4.838 4.350 -0.001 0.000 0.271 290 T C -0.064 174.616 174.700 -0.034 0.000 0.986 290 T CA -0.601 61.460 62.100 -0.066 0.000 0.989 290 T CB 1.359 70.194 68.868 -0.055 0.000 1.396 290 T HN 0.598 nan 8.240 nan 0.000 0.597 291 K N 1.991 122.381 120.400 -0.018 0.000 3.022 291 K HA 0.399 4.718 4.320 -0.001 0.000 0.178 291 K C -2.459 174.136 176.600 -0.008 0.000 1.089 291 K CA -1.932 54.358 56.287 0.005 0.000 0.916 291 K CB 0.453 32.965 32.500 0.020 0.000 1.159 291 K HN 0.480 nan 8.250 nan 0.000 0.592 292 P HA -0.029 nan 4.420 nan 0.000 0.270 292 P C -0.410 176.874 177.300 -0.026 0.000 1.223 292 P CA -0.452 62.628 63.100 -0.032 0.000 0.785 292 P CB 0.940 32.610 31.700 -0.050 0.000 0.923 293 V N -0.902 119.003 119.914 -0.015 0.000 2.581 293 V HA 0.663 4.782 4.120 -0.001 0.000 0.303 293 V C -2.375 173.729 176.094 0.015 0.000 1.041 293 V CA -2.188 60.107 62.300 -0.007 0.000 0.907 293 V CB 1.067 32.879 31.823 -0.018 0.000 0.994 293 V HN 0.476 nan 8.190 nan 0.000 0.442 294 P HA 0.280 nan 4.420 nan 0.000 0.279 294 P C -1.064 176.348 177.300 0.186 0.000 1.252 294 P CA -0.146 63.044 63.100 0.150 0.000 0.811 294 P CB 0.597 32.287 31.700 -0.017 0.000 1.035 295 H N 2.714 121.917 119.070 0.222 0.000 2.908 295 H HA 0.257 4.812 4.556 -0.001 0.000 0.269 295 H C -0.201 175.291 175.328 0.273 0.000 1.303 295 H CA -0.380 55.771 56.048 0.172 0.000 1.341 295 H CB -0.592 29.238 29.762 0.113 0.000 1.519 295 H HN 0.096 nan 8.280 nan 0.000 0.505 296 L N 0.000 121.494 121.223 0.451 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 55.062 54.840 0.370 0.000 0.813 296 L CB 0.000 42.143 42.059 0.139 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502