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 2uue_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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.283 0.000 1.302 2 E N 0.990 121.178 120.200 -0.019 0.000 2.333 2 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 2 E C 1.122 177.671 176.600 -0.085 0.000 1.007 2 E CA 1.055 57.429 56.400 -0.043 0.000 0.845 2 E CB -0.327 29.345 29.700 -0.046 0.000 0.766 2 E HN 0.427 nan 8.360 nan 0.000 0.507 3 N N -0.092 118.514 118.700 -0.158 0.000 2.398 3 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 3 N C -0.764 174.425 175.510 -0.534 0.000 1.122 3 N CA 0.292 53.128 53.050 -0.356 0.000 0.866 3 N CB 0.213 38.433 38.487 -0.445 0.000 0.970 3 N HN 0.104 nan 8.380 nan 0.000 0.462 4 F N 0.465 120.359 119.950 -0.093 0.000 2.495 4 F HA 0.342 4.869 4.527 0.000 0.000 0.327 4 F C 0.416 176.165 175.800 -0.086 0.000 1.103 4 F CA -1.106 56.840 58.000 -0.090 0.000 0.949 4 F CB 1.708 40.638 39.000 -0.116 0.000 1.142 4 F HN -0.262 nan 8.300 nan 0.000 0.457 5 Q N 3.633 123.498 119.800 0.108 0.000 2.348 5 Q HA 0.335 4.674 4.340 -0.000 0.000 0.265 5 Q C -1.042 174.991 176.000 0.056 0.000 0.998 5 Q CA -0.623 55.206 55.803 0.044 0.000 0.831 5 Q CB 1.155 29.898 28.738 0.008 0.000 1.251 5 Q HN 0.496 nan 8.270 nan 0.000 0.456 6 K N 2.474 122.890 120.400 0.026 0.000 2.401 6 K HA 0.134 4.454 4.320 -0.000 0.000 0.278 6 K C 0.049 176.677 176.600 0.046 0.000 1.018 6 K CA -0.097 56.207 56.287 0.029 0.000 0.981 6 K CB 0.991 33.465 32.500 -0.043 0.000 0.933 6 K HN 0.535 nan 8.250 nan 0.000 0.477 7 V N 2.044 121.997 119.914 0.064 0.000 2.743 7 V HA -0.003 4.117 4.120 -0.000 0.000 0.237 7 V C 0.163 176.298 176.094 0.067 0.000 1.113 7 V CA 0.817 63.140 62.300 0.039 0.000 1.141 7 V CB 0.050 31.868 31.823 -0.008 0.000 0.873 7 V HN 0.956 nan 8.190 nan 0.000 0.486 8 E N -0.072 120.191 120.200 0.105 0.000 2.401 8 E HA 0.346 4.696 4.350 -0.000 0.000 0.280 8 E C -1.123 175.557 176.600 0.133 0.000 1.039 8 E CA -0.862 55.606 56.400 0.114 0.000 0.814 8 E CB 1.885 31.622 29.700 0.060 0.000 1.275 8 E HN 0.107 nan 8.360 nan 0.000 0.448 9 K N 2.296 122.728 120.400 0.054 0.000 2.249 9 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 9 K C 0.615 177.131 176.600 -0.141 0.000 1.033 9 K CA -0.225 55.932 56.287 -0.216 0.000 0.946 9 K CB 0.639 32.956 32.500 -0.306 0.000 1.005 9 K HN 0.665 nan 8.250 nan 0.000 0.469 10 I N 0.164 120.631 120.570 -0.172 0.000 3.136 10 I HA 0.421 4.591 4.170 -0.000 0.000 0.262 10 I C 0.859 176.912 176.117 -0.106 0.000 1.132 10 I CA -0.122 61.138 61.300 -0.067 0.000 1.450 10 I CB 0.519 38.542 38.000 0.039 0.000 1.315 10 I HN 0.699 nan 8.210 nan 0.000 0.460 11 G N 1.477 110.183 108.800 -0.156 0.000 2.696 11 G HA2 0.477 4.437 3.960 -0.000 0.000 0.151 11 G HA3 0.477 4.437 3.960 -0.000 0.000 0.151 11 G C -1.604 173.201 174.900 -0.157 0.000 1.197 11 G CA 0.101 45.113 45.100 -0.147 0.000 1.053 11 G HN 0.368 nan 8.290 nan 0.000 0.546 12 E N -0.720 119.419 120.200 -0.100 0.000 2.459 12 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 12 E C 0.070 176.640 176.600 -0.050 0.000 0.987 12 E CA -0.222 56.134 56.400 -0.074 0.000 0.828 12 E CB 1.297 30.957 29.700 -0.066 0.000 1.428 12 E HN 1.090 nan 8.360 nan 0.000 0.457 13 G N -0.327 108.460 108.800 -0.023 0.000 3.377 13 G HA2 0.258 4.217 3.960 -0.000 0.000 0.182 13 G HA3 0.258 4.217 3.960 -0.000 0.000 0.182 13 G C -0.253 174.663 174.900 0.027 0.000 1.166 13 G CA 0.122 45.216 45.100 -0.011 0.000 0.771 13 G HN 0.478 nan 8.290 nan 0.000 0.701 14 T N -1.417 113.165 114.554 0.047 0.000 3.418 14 T HA 0.447 4.797 4.350 -0.000 0.000 0.239 14 T C -0.485 174.346 174.700 0.218 0.000 0.905 14 T CA 0.016 62.173 62.100 0.096 0.000 0.929 14 T CB -1.046 67.855 68.868 0.055 0.000 1.121 14 T HN 1.072 nan 8.240 nan 0.000 0.608 15 Y N -0.715 119.588 120.300 0.005 0.000 1.948 15 Y HA 0.274 4.823 4.550 -0.001 0.000 0.302 15 Y C -0.103 175.809 175.900 0.020 0.000 1.371 15 Y CA 0.256 58.363 58.100 0.012 0.000 1.862 15 Y CB -0.629 37.841 38.460 0.016 0.000 1.208 15 Y HN 1.007 nan 8.280 nan 0.000 0.398 16 G N 3.029 111.584 108.800 -0.409 0.000 3.209 16 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 16 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 16 G C -0.993 173.846 174.900 -0.101 0.000 1.065 16 G CA -0.546 44.376 45.100 -0.298 0.000 0.812 16 G HN 1.619 nan 8.290 nan 0.000 0.573 17 V N 2.534 122.417 119.914 -0.053 0.000 3.003 17 V HA 0.680 4.800 4.120 -0.000 0.000 0.305 17 V C 0.689 176.783 176.094 -0.000 0.000 1.078 17 V CA 0.073 62.344 62.300 -0.049 0.000 1.083 17 V CB 1.591 33.385 31.823 -0.048 0.000 1.039 17 V HN 1.302 nan 8.190 nan 0.000 0.481 18 V N 6.610 126.417 119.914 -0.179 0.000 2.378 18 V HA 0.474 4.593 4.120 -0.000 0.000 0.288 18 V C -1.082 174.885 176.094 -0.213 0.000 1.016 18 V CA -0.583 61.673 62.300 -0.074 0.000 0.840 18 V CB 0.911 32.702 31.823 -0.054 0.000 0.994 18 V HN 0.795 nan 8.190 nan 0.000 0.431 19 Y N 2.249 122.596 120.300 0.078 0.000 2.393 19 Y HA 0.463 5.013 4.550 -0.001 0.000 0.341 19 Y C 0.435 176.383 175.900 0.079 0.000 0.988 19 Y CA -0.981 57.160 58.100 0.069 0.000 1.078 19 Y CB 1.703 40.194 38.460 0.053 0.000 1.203 19 Y HN 0.503 nan 8.280 nan 0.000 0.453 20 K N 2.461 122.974 120.400 0.189 0.000 2.379 20 K HA 0.635 4.955 4.320 -0.000 0.000 0.284 20 K C -0.866 175.769 176.600 0.058 0.000 1.044 20 K CA 0.023 56.343 56.287 0.055 0.000 0.974 20 K CB 0.198 32.638 32.500 -0.100 0.000 0.962 20 K HN 0.847 nan 8.250 nan 0.000 0.474 21 A N 4.543 127.383 122.820 0.033 0.000 2.515 21 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 21 A C -1.285 176.354 177.584 0.091 0.000 1.094 21 A CA -1.100 50.983 52.037 0.077 0.000 0.718 21 A CB 1.174 20.229 19.000 0.092 0.000 1.307 21 A HN 0.917 nan 8.150 nan 0.000 0.408 22 R N 1.401 121.969 120.500 0.113 0.000 2.637 22 R HA 0.507 4.847 4.340 -0.000 0.000 0.291 22 R C -0.847 175.505 176.300 0.086 0.000 0.963 22 R CA -0.853 55.297 56.100 0.083 0.000 0.901 22 R CB 1.236 31.537 30.300 0.002 0.000 1.160 22 R HN 0.572 nan 8.270 nan 0.000 0.457 23 N N 2.335 121.039 118.700 0.007 0.000 2.420 23 N HA 0.007 4.747 4.740 -0.000 0.000 0.262 23 N C 0.009 175.400 175.510 -0.198 0.000 1.144 23 N CA 0.108 52.989 53.050 -0.280 0.000 0.952 23 N CB 1.144 39.477 38.487 -0.256 0.000 1.081 23 N HN 0.646 nan 8.380 nan 0.000 0.480 24 K N 3.037 123.299 120.400 -0.229 0.000 2.362 24 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 24 K C 1.365 177.886 176.600 -0.131 0.000 1.046 24 K CA 0.817 57.018 56.287 -0.142 0.000 0.952 24 K CB 0.329 32.750 32.500 -0.132 0.000 0.753 24 K HN 0.551 nan 8.250 nan 0.000 0.466 25 L N -0.305 120.817 121.223 -0.169 0.000 2.253 25 L HA -0.046 4.293 4.340 -0.000 0.000 0.205 25 L C 2.315 179.128 176.870 -0.096 0.000 1.078 25 L CA 1.166 55.930 54.840 -0.127 0.000 0.805 25 L CB -0.113 41.863 42.059 -0.139 0.000 0.963 25 L HN 0.234 nan 8.230 nan 0.000 0.459 26 T N -5.107 109.387 114.554 -0.100 0.000 2.971 26 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 26 T C 1.471 176.144 174.700 -0.046 0.000 1.022 26 T CA 0.545 62.607 62.100 -0.064 0.000 0.980 26 T CB 0.959 69.793 68.868 -0.056 0.000 1.044 26 T HN 0.363 nan 8.240 nan 0.000 0.501 27 G N 1.537 110.305 108.800 -0.054 0.000 2.179 27 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 27 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 27 G C -0.118 174.773 174.900 -0.015 0.000 0.977 27 G CA 0.288 45.367 45.100 -0.035 0.000 0.641 27 G HN 0.851 nan 8.290 nan 0.000 0.533 28 E N 0.535 120.734 120.200 -0.002 0.000 2.415 28 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 28 E C 0.359 176.993 176.600 0.056 0.000 0.995 28 E CA -0.285 56.136 56.400 0.036 0.000 0.915 28 E CB 0.558 30.293 29.700 0.059 0.000 0.951 28 E HN 0.158 nan 8.360 nan 0.000 0.449 29 V N 6.027 125.968 119.914 0.045 0.000 2.432 29 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 29 V C 0.310 176.464 176.094 0.099 0.000 1.043 29 V CA -0.295 62.009 62.300 0.007 0.000 0.925 29 V CB 0.908 32.648 31.823 -0.138 0.000 0.985 29 V HN 0.553 nan 8.190 nan 0.000 0.466 30 V N 2.152 122.134 119.914 0.112 0.000 3.158 30 V HA 1.037 5.156 4.120 -0.000 0.000 0.311 30 V C -0.186 176.045 176.094 0.228 0.000 1.181 30 V CA -1.061 61.360 62.300 0.202 0.000 1.054 30 V CB 2.072 33.995 31.823 0.166 0.000 1.085 30 V HN 0.994 nan 8.190 nan 0.000 0.446 31 A N 2.195 125.205 122.820 0.317 0.000 2.287 31 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 31 A C -0.721 177.035 177.584 0.286 0.000 1.220 31 A CA -0.600 51.636 52.037 0.332 0.000 0.835 31 A CB 0.543 19.755 19.000 0.353 0.000 1.180 31 A HN 0.916 nan 8.150 nan 0.000 0.500 32 L N 2.388 123.745 121.223 0.224 0.000 2.272 32 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 32 L C 0.276 177.323 176.870 0.295 0.000 1.032 32 L CA -0.492 54.465 54.840 0.195 0.000 0.810 32 L CB 1.606 43.724 42.059 0.098 0.000 1.205 32 L HN 0.694 nan 8.230 nan 0.000 0.422 33 K N 3.650 124.240 120.400 0.316 0.000 2.285 33 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 33 K C -0.473 176.217 176.600 0.150 0.000 1.072 33 K CA -0.345 56.093 56.287 0.253 0.000 0.913 33 K CB 0.787 33.492 32.500 0.342 0.000 1.067 33 K HN 0.325 nan 8.250 nan 0.000 0.479 34 K N 5.651 126.109 120.400 0.098 0.000 2.263 34 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 34 K C -0.671 175.833 176.600 -0.161 0.000 1.033 34 K CA -0.633 55.580 56.287 -0.123 0.000 0.884 34 K CB 0.628 33.102 32.500 -0.042 0.000 1.107 34 K HN 0.474 nan 8.250 nan 0.000 0.460 35 I N 6.381 126.822 120.570 -0.215 0.000 2.297 35 I HA 0.152 4.321 4.170 -0.000 0.000 0.291 35 I C 0.629 176.646 176.117 -0.166 0.000 1.033 35 I CA -0.651 60.558 61.300 -0.152 0.000 1.253 35 I CB 0.800 38.785 38.000 -0.025 0.000 1.396 35 I HN 0.634 nan 8.210 nan 0.000 0.476 36 R N 5.393 125.794 120.500 -0.165 0.000 2.446 36 R HA 0.117 4.457 4.340 -0.000 0.000 0.325 36 R C -1.065 175.231 176.300 -0.007 0.000 0.997 36 R CA -0.552 55.492 56.100 -0.095 0.000 1.010 36 R CB 0.248 30.488 30.300 -0.099 0.000 0.946 36 R HN 0.274 nan 8.270 nan 0.000 0.422 37 L N 3.886 125.107 121.223 -0.003 0.000 2.278 37 L HA 0.085 4.425 4.340 -0.000 0.000 0.287 37 L C 0.029 176.924 176.870 0.042 0.000 1.072 37 L CA -0.097 54.767 54.840 0.039 0.000 0.819 37 L CB 0.793 42.865 42.059 0.023 0.000 1.176 37 L HN 0.606 nan 8.230 nan 0.000 0.435 38 D N 2.052 122.493 120.400 0.068 0.000 2.383 38 D HA 0.006 4.646 4.640 -0.000 0.000 0.245 38 D C 1.022 177.345 176.300 0.038 0.000 1.263 38 D CA 0.076 54.106 54.000 0.051 0.000 0.936 38 D CB 0.670 41.507 40.800 0.061 0.000 1.053 38 D HN 0.618 nan 8.370 nan 0.000 0.507 39 T N 0.261 114.830 114.554 0.025 0.000 3.235 39 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 39 T C 0.913 175.622 174.700 0.015 0.000 1.060 39 T CA 0.056 62.167 62.100 0.018 0.000 0.949 39 T CB -0.058 68.815 68.868 0.008 0.000 1.020 39 T HN 0.577 nan 8.240 nan 0.000 0.564 40 E N -0.950 119.260 120.200 0.017 0.000 2.535 40 E HA 0.061 4.411 4.350 -0.000 0.000 0.216 40 E C 1.533 178.142 176.600 0.015 0.000 0.845 40 E CA 0.086 56.494 56.400 0.014 0.000 1.306 40 E CB -0.023 29.684 29.700 0.012 0.000 1.291 40 E HN 0.254 nan 8.360 nan 0.000 0.635 41 T N -0.650 113.914 114.554 0.018 0.000 3.046 41 T HA 0.111 4.461 4.350 -0.000 0.000 0.242 41 T C 1.115 175.823 174.700 0.014 0.000 1.018 41 T CA 1.156 63.265 62.100 0.016 0.000 1.131 41 T CB 0.319 69.198 68.868 0.018 0.000 0.904 41 T HN 0.012 nan 8.240 nan 0.000 0.459 42 E N -0.878 119.333 120.200 0.019 0.000 2.555 42 E HA 0.394 4.743 4.350 -0.000 0.000 0.209 42 E C 0.781 177.392 176.600 0.019 0.000 0.847 42 E CA 0.839 57.246 56.400 0.012 0.000 1.438 42 E CB 0.999 30.699 29.700 0.000 0.000 1.420 42 E HN 0.555 nan 8.360 nan 0.000 0.755 43 G N 0.421 109.241 108.800 0.033 0.000 2.553 43 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 43 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 43 G C -0.333 174.601 174.900 0.058 0.000 1.277 43 G CA -0.326 44.801 45.100 0.044 0.000 0.910 43 G HN 0.237 nan 8.290 nan 0.000 0.576 44 V N 3.861 123.814 119.914 0.065 0.000 2.485 44 V HA 0.362 4.481 4.120 -0.000 0.000 0.287 44 V C -0.839 175.281 176.094 0.044 0.000 1.022 44 V CA -0.084 62.259 62.300 0.072 0.000 1.067 44 V CB 0.671 32.535 31.823 0.070 0.000 0.967 44 V HN 0.739 nan 8.190 nan 0.000 0.479 45 P HA 0.098 nan 4.420 nan 0.000 0.271 45 P C 0.899 178.194 177.300 -0.009 0.000 1.218 45 P CA -0.108 62.977 63.100 -0.025 0.000 0.780 45 P CB 0.953 32.603 31.700 -0.083 0.000 0.901 46 S N 0.971 116.652 115.700 -0.032 0.000 2.447 46 S HA -0.146 4.323 4.470 -0.000 0.000 0.233 46 S C 1.576 176.185 174.600 0.015 0.000 1.006 46 S CA 1.671 59.869 58.200 -0.004 0.000 0.957 46 S CB -1.614 61.581 63.200 -0.008 0.000 0.773 46 S HN 0.628 nan 8.310 nan 0.000 0.507 47 T N 0.152 114.711 114.554 0.009 0.000 2.821 47 T HA 0.189 4.539 4.350 -0.000 0.000 0.267 47 T C 2.014 176.761 174.700 0.078 0.000 1.046 47 T CA 0.991 63.117 62.100 0.044 0.000 1.139 47 T CB -0.808 68.091 68.868 0.052 0.000 0.871 47 T HN 0.563 nan 8.240 nan 0.000 0.454 48 A N 1.380 124.251 122.820 0.086 0.000 1.968 48 A HA 0.177 4.496 4.320 -0.000 0.000 0.217 48 A C 2.303 179.919 177.584 0.053 0.000 1.169 48 A CA 0.671 52.763 52.037 0.091 0.000 0.638 48 A CB -0.557 18.503 19.000 0.100 0.000 0.812 48 A HN 0.417 nan 8.150 nan 0.000 0.446 49 I N 0.028 120.620 120.570 0.038 0.000 2.179 49 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 49 I C 2.545 178.682 176.117 0.032 0.000 1.088 49 I CA 1.463 62.776 61.300 0.021 0.000 1.357 49 I CB -1.333 36.678 38.000 0.019 0.000 1.051 49 I HN 0.325 nan 8.210 nan 0.000 0.409 50 R N 0.402 120.931 120.500 0.048 0.000 2.062 50 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 50 R C 2.243 178.594 176.300 0.085 0.000 1.136 50 R CA 1.501 57.639 56.100 0.065 0.000 0.948 50 R CB -0.372 29.969 30.300 0.070 0.000 0.845 50 R HN 0.384 nan 8.270 nan 0.000 0.430 51 E N 0.832 121.096 120.200 0.107 0.000 2.058 51 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 51 E C 1.818 178.469 176.600 0.085 0.000 0.997 51 E CA 1.465 57.953 56.400 0.148 0.000 0.801 51 E CB -0.050 29.770 29.700 0.199 0.000 0.746 51 E HN 0.265 nan 8.360 nan 0.000 0.450 52 I N 0.761 121.362 120.570 0.051 0.000 2.202 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 52 I C 2.648 178.755 176.117 -0.018 0.000 1.091 52 I CA 1.366 62.663 61.300 -0.005 0.000 1.368 52 I CB -0.302 37.676 38.000 -0.036 0.000 1.058 52 I HN 0.198 nan 8.210 nan 0.000 0.410 53 S N 1.123 116.822 115.700 -0.002 0.000 2.383 53 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 53 S C 1.971 176.570 174.600 -0.001 0.000 1.026 53 S CA 0.829 59.027 58.200 -0.005 0.000 0.981 53 S CB -0.829 62.373 63.200 0.004 0.000 0.818 53 S HN 0.382 nan 8.310 nan 0.000 0.472 54 L N 0.133 121.364 121.223 0.013 0.000 2.072 54 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 54 L C 2.502 179.328 176.870 -0.074 0.000 1.079 54 L CA 0.555 55.400 54.840 0.008 0.000 0.752 54 L CB -0.624 41.486 42.059 0.084 0.000 0.906 54 L HN 0.269 nan 8.230 nan 0.000 0.436 55 L N 0.226 121.373 121.223 -0.127 0.000 2.141 55 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 55 L C 2.515 179.316 176.870 -0.114 0.000 1.094 55 L CA 1.589 56.308 54.840 -0.202 0.000 0.763 55 L CB -1.062 40.907 42.059 -0.150 0.000 0.908 55 L HN 0.216 nan 8.230 nan 0.000 0.437 56 K N -0.061 120.295 120.400 -0.073 0.000 2.209 56 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 56 K C 1.756 178.336 176.600 -0.034 0.000 1.048 56 K CA 1.068 57.322 56.287 -0.054 0.000 0.940 56 K CB 0.206 32.679 32.500 -0.044 0.000 0.729 56 K HN 0.469 nan 8.250 nan 0.000 0.451 57 E N -0.142 120.042 120.200 -0.026 0.000 2.299 57 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 57 E C 0.049 176.654 176.600 0.008 0.000 0.998 57 E CA 0.190 56.592 56.400 0.003 0.000 0.851 57 E CB 0.268 29.980 29.700 0.020 0.000 0.795 57 E HN 0.156 nan 8.360 nan 0.000 0.492 58 L N 2.379 123.590 121.223 -0.019 0.000 2.272 58 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 58 L C -0.161 176.700 176.870 -0.014 0.000 1.045 58 L CA -0.491 54.373 54.840 0.041 0.000 0.842 58 L CB 0.566 42.601 42.059 -0.040 0.000 1.224 58 L HN -0.049 nan 8.230 nan 0.000 0.430 59 N N 3.362 122.059 118.700 -0.005 0.000 2.511 59 N HA 0.265 5.005 4.740 -0.000 0.000 0.249 59 N C -1.454 173.833 175.510 -0.372 0.000 0.971 59 N CA -0.351 52.620 53.050 -0.132 0.000 0.938 59 N CB 0.787 39.237 38.487 -0.062 0.000 1.131 59 N HN 0.626 nan 8.380 nan 0.000 0.505 60 H N 2.489 121.263 119.070 -0.494 0.000 3.085 60 H HA 0.349 4.905 4.556 -0.000 0.000 0.356 60 H C -2.072 173.048 175.328 -0.346 0.000 1.178 60 H CA -1.035 54.624 56.048 -0.648 0.000 1.214 60 H CB 2.001 31.084 29.762 -1.133 0.000 1.881 60 H HN 0.253 nan 8.280 nan 0.000 0.538 61 P HA -0.072 nan 4.420 nan 0.000 0.221 61 P C -0.276 176.954 177.300 -0.116 0.000 1.145 61 P CA 1.375 64.280 63.100 -0.326 0.000 0.795 61 P CB 0.203 31.674 31.700 -0.382 0.000 0.775 62 N N -1.380 117.373 118.700 0.089 0.000 2.275 62 N HA 0.237 4.977 4.740 -0.000 0.000 0.236 62 N C -0.311 175.235 175.510 0.061 0.000 1.154 62 N CA -0.091 53.010 53.050 0.085 0.000 0.866 62 N CB 0.326 38.862 38.487 0.082 0.000 1.093 62 N HN 0.104 nan 8.380 nan 0.000 0.515 63 I N 0.661 121.260 120.570 0.047 0.000 2.447 63 I HA 0.198 4.367 4.170 -0.000 0.000 0.287 63 I C -0.077 176.038 176.117 -0.003 0.000 1.023 63 I CA -1.110 60.210 61.300 0.033 0.000 1.083 63 I CB 2.094 40.082 38.000 -0.020 0.000 1.245 63 I HN -0.172 nan 8.210 nan 0.000 0.434 64 V N 7.454 127.387 119.914 0.031 0.000 2.752 64 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 64 V C 0.408 176.539 176.094 0.062 0.000 1.099 64 V CA 0.616 62.940 62.300 0.040 0.000 1.240 64 V CB 0.316 32.161 31.823 0.036 0.000 0.887 64 V HN 0.623 nan 8.190 nan 0.000 0.499 65 K N 5.684 126.135 120.400 0.085 0.000 2.227 65 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 65 K C -0.603 176.067 176.600 0.117 0.000 1.041 65 K CA -0.690 55.630 56.287 0.055 0.000 0.905 65 K CB 1.409 33.925 32.500 0.026 0.000 1.068 65 K HN 0.567 nan 8.250 nan 0.000 0.470 66 L N 5.508 126.740 121.223 0.015 0.000 2.278 66 L HA 0.148 4.487 4.340 -0.000 0.000 0.287 66 L C 0.416 177.195 176.870 -0.152 0.000 1.072 66 L CA 0.382 55.112 54.840 -0.184 0.000 0.819 66 L CB 0.448 42.376 42.059 -0.218 0.000 1.176 66 L HN 0.710 nan 8.230 nan 0.000 0.435 67 L N 2.868 123.995 121.223 -0.160 0.000 2.253 67 L HA 0.334 4.674 4.340 -0.000 0.000 0.205 67 L C 0.051 176.876 176.870 -0.075 0.000 1.078 67 L CA 0.351 55.149 54.840 -0.071 0.000 0.805 67 L CB -0.018 42.037 42.059 -0.007 0.000 0.963 67 L HN 0.647 nan 8.230 nan 0.000 0.459 68 D N -1.869 118.455 120.400 -0.126 0.000 2.663 68 D HA 0.359 4.999 4.640 -0.000 0.000 0.233 68 D C -1.491 174.738 176.300 -0.118 0.000 1.240 68 D CA -0.218 53.736 54.000 -0.077 0.000 0.774 68 D CB 2.527 43.325 40.800 -0.003 0.000 1.443 68 D HN -0.335 nan 8.370 nan 0.000 0.441 69 V N 2.711 122.583 119.914 -0.070 0.000 2.487 69 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 69 V C 0.005 176.119 176.094 0.033 0.000 1.028 69 V CA -0.607 61.663 62.300 -0.051 0.000 0.860 69 V CB 1.549 33.323 31.823 -0.082 0.000 0.991 69 V HN 0.457 nan 8.190 nan 0.000 0.427 70 I N 4.464 125.094 120.570 0.100 0.000 2.382 70 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 70 I C -0.789 175.488 176.117 0.267 0.000 1.007 70 I CA -0.395 61.005 61.300 0.165 0.000 1.142 70 I CB 1.132 39.214 38.000 0.136 0.000 1.289 70 I HN 0.622 nan 8.210 nan 0.000 0.453 71 H N 5.096 124.219 119.070 0.089 0.000 2.587 71 H HA 0.578 5.133 4.556 -0.001 0.000 0.325 71 H C -0.582 174.787 175.328 0.068 0.000 1.012 71 H CA -0.551 55.536 56.048 0.065 0.000 1.213 71 H CB 1.129 30.913 29.762 0.036 0.000 1.431 71 H HN 0.647 nan 8.280 nan 0.000 0.492 72 T N 0.462 114.971 114.554 -0.073 0.000 2.907 72 T HA 0.260 4.609 4.350 -0.000 0.000 0.290 72 T C 1.098 175.688 174.700 -0.183 0.000 1.066 72 T CA -0.881 61.163 62.100 -0.094 0.000 1.012 72 T CB 1.813 70.704 68.868 0.037 0.000 1.184 72 T HN 0.575 nan 8.240 nan 0.000 0.522 73 E N 0.605 120.732 120.200 -0.121 0.000 2.068 73 E HA -0.253 4.097 4.350 -0.000 0.000 0.207 73 E C 1.471 178.028 176.600 -0.071 0.000 1.032 73 E CA 2.002 58.343 56.400 -0.099 0.000 0.839 73 E CB -0.105 29.564 29.700 -0.052 0.000 0.758 73 E HN 0.626 nan 8.360 nan 0.000 0.457 74 N N 0.097 118.774 118.700 -0.038 0.000 2.395 74 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 74 N C 0.192 175.680 175.510 -0.036 0.000 1.029 74 N CA 0.532 53.568 53.050 -0.024 0.000 0.897 74 N CB 0.482 38.965 38.487 -0.006 0.000 0.991 74 N HN -0.067 nan 8.380 nan 0.000 0.441 75 K N 0.263 120.641 120.400 -0.037 0.000 2.464 75 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 75 K C -1.452 175.103 176.600 -0.074 0.000 0.933 75 K CA -0.381 55.842 56.287 -0.107 0.000 0.801 75 K CB 2.551 34.948 32.500 -0.171 0.000 1.271 75 K HN -0.140 nan 8.250 nan 0.000 0.430 76 L N 4.256 125.388 121.223 -0.151 0.000 2.305 76 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 76 L C -1.415 175.339 176.870 -0.195 0.000 1.013 76 L CA -0.770 54.067 54.840 -0.005 0.000 0.819 76 L CB 0.696 42.792 42.059 0.062 0.000 1.227 76 L HN 0.706 nan 8.230 nan 0.000 0.417 77 Y N 4.784 125.104 120.300 0.033 0.000 2.328 77 Y HA 0.414 4.965 4.550 0.000 0.000 0.336 77 Y C -0.108 175.749 175.900 -0.071 0.000 0.960 77 Y CA -0.624 57.461 58.100 -0.025 0.000 1.134 77 Y CB 1.837 40.256 38.460 -0.068 0.000 1.166 77 Y HN 0.322 nan 8.280 nan 0.000 0.464 78 L N 5.133 126.386 121.223 0.050 0.000 2.282 78 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 78 L C -0.790 175.942 176.870 -0.230 0.000 1.033 78 L CA -1.028 53.724 54.840 -0.147 0.000 0.807 78 L CB 1.122 43.109 42.059 -0.119 0.000 1.209 78 L HN 0.323 nan 8.230 nan 0.000 0.423 79 V N 4.088 123.775 119.914 -0.377 0.000 2.357 79 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 79 V C -0.358 175.529 176.094 -0.345 0.000 1.018 79 V CA -0.340 61.803 62.300 -0.261 0.000 0.841 79 V CB 1.255 32.956 31.823 -0.204 0.000 0.991 79 V HN 0.412 nan 8.190 nan 0.000 0.437 80 F N 2.007 121.971 119.950 0.024 0.000 2.561 80 F HA 0.484 5.010 4.527 -0.000 0.000 0.321 80 F C 0.741 176.582 175.800 0.068 0.000 1.065 80 F CA -1.020 57.002 58.000 0.036 0.000 0.934 80 F CB 1.493 40.516 39.000 0.038 0.000 1.215 80 F HN 0.644 nan 8.300 nan 0.000 0.471 81 E N 1.347 121.699 120.200 0.252 0.000 2.467 81 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 81 E C -1.160 175.582 176.600 0.237 0.000 1.020 81 E CA -0.226 56.295 56.400 0.202 0.000 0.945 81 E CB 0.686 30.460 29.700 0.124 0.000 0.942 81 E HN 0.531 nan 8.360 nan 0.000 0.449 82 F N 3.242 123.247 119.950 0.092 0.000 2.404 82 F HA 0.428 4.954 4.527 -0.001 0.000 0.345 82 F C -1.136 174.700 175.800 0.060 0.000 1.110 82 F CA -0.734 57.313 58.000 0.078 0.000 1.130 82 F CB 0.603 39.651 39.000 0.080 0.000 1.129 82 F HN 0.370 nan 8.300 nan 0.000 0.500 83 L N 6.729 127.456 121.223 -0.827 0.000 2.410 83 L HA 0.242 4.582 4.340 -0.000 0.000 0.270 83 L C 0.680 176.988 176.870 -0.938 0.000 0.983 83 L CA -0.698 53.745 54.840 -0.660 0.000 0.822 83 L CB 1.887 43.746 42.059 -0.334 0.000 1.285 83 L HN 0.689 nan 8.230 nan 0.000 0.409 84 H N 1.859 120.512 119.070 -0.696 0.000 2.551 84 H HA 0.155 4.711 4.556 -0.000 0.000 0.266 84 H C -0.345 174.836 175.328 -0.246 0.000 0.964 84 H CA 0.177 55.916 56.048 -0.516 0.000 1.180 84 H CB 0.809 30.511 29.762 -0.101 0.000 1.408 84 H HN 0.724 nan 8.280 nan 0.000 0.563 85 Q N 0.693 119.981 119.800 -0.853 0.000 2.687 85 Q HA 0.276 4.616 4.340 -0.000 0.000 0.295 85 Q C -1.915 173.858 176.000 -0.378 0.000 0.920 85 Q CA -0.949 54.526 55.803 -0.546 0.000 0.766 85 Q CB 1.389 29.805 28.738 -0.536 0.000 1.467 85 Q HN 0.186 nan 8.270 nan 0.000 0.415 86 D N 0.256 120.518 120.400 -0.231 0.000 2.253 86 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 86 D C 0.611 176.855 176.300 -0.092 0.000 1.049 86 D CA -0.817 53.082 54.000 -0.169 0.000 0.929 86 D CB 1.058 41.781 40.800 -0.129 0.000 1.176 86 D HN 0.487 nan 8.370 nan 0.000 0.437 87 L N 1.152 122.326 121.223 -0.083 0.000 2.081 87 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 87 L C 2.071 178.993 176.870 0.086 0.000 1.080 87 L CA 1.988 56.850 54.840 0.037 0.000 0.754 87 L CB -0.913 41.130 42.059 -0.027 0.000 0.893 87 L HN 0.696 nan 8.230 nan 0.000 0.433 88 K N -0.479 119.933 120.400 0.018 0.000 2.026 88 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 88 K C 2.166 178.791 176.600 0.042 0.000 1.048 88 K CA 1.701 58.005 56.287 0.028 0.000 0.929 88 K CB -0.139 32.363 32.500 0.002 0.000 0.713 88 K HN 0.095 nan 8.250 nan 0.000 0.439 89 K N -0.477 119.946 120.400 0.038 0.000 2.057 89 K HA -0.037 4.282 4.320 -0.000 0.000 0.206 89 K C 1.805 178.471 176.600 0.110 0.000 1.050 89 K CA 1.274 57.589 56.287 0.047 0.000 0.935 89 K CB -0.431 32.079 32.500 0.016 0.000 0.715 89 K HN 0.173 nan 8.250 nan 0.000 0.439 90 F N 0.981 120.912 119.950 -0.031 0.000 2.134 90 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 90 F C 1.767 177.584 175.800 0.027 0.000 1.097 90 F CA 1.563 59.565 58.000 0.003 0.000 1.264 90 F CB -0.209 38.801 39.000 0.017 0.000 1.001 90 F HN -0.020 nan 8.300 nan 0.000 0.479 91 M N -0.281 119.293 119.600 -0.043 0.000 2.132 91 M HA -0.205 4.274 4.480 -0.000 0.000 0.263 91 M C 1.816 178.050 176.300 -0.110 0.000 1.065 91 M CA 1.741 56.954 55.300 -0.145 0.000 1.122 91 M CB -0.618 31.968 32.600 -0.023 0.000 1.365 91 M HN -0.010 nan 8.290 nan 0.000 0.411 92 D N 0.684 121.062 120.400 -0.037 0.000 2.123 92 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 92 D C 1.880 178.154 176.300 -0.043 0.000 0.992 92 D CA 1.724 55.711 54.000 -0.023 0.000 0.833 92 D CB -0.125 40.677 40.800 0.004 0.000 0.954 92 D HN 0.356 nan 8.370 nan 0.000 0.455 93 A N -0.195 122.597 122.820 -0.047 0.000 2.119 93 A HA 0.012 4.331 4.320 -0.000 0.000 0.216 93 A C 2.006 179.529 177.584 -0.102 0.000 1.152 93 A CA 0.756 52.769 52.037 -0.041 0.000 0.708 93 A CB 0.116 19.132 19.000 0.026 0.000 0.805 93 A HN 0.081 nan 8.150 nan 0.000 0.460 94 S N -0.090 115.484 115.700 -0.210 0.000 2.572 94 S HA 0.493 4.963 4.470 -0.000 0.000 0.228 94 S C 0.768 175.278 174.600 -0.150 0.000 0.963 94 S CA 0.143 58.197 58.200 -0.244 0.000 0.939 94 S CB -0.078 62.824 63.200 -0.497 0.000 0.804 94 S HN 0.684 nan 8.310 nan 0.000 0.480 95 A N 1.033 123.791 122.820 -0.104 0.000 2.407 95 A HA 0.638 4.958 4.320 -0.000 0.000 0.248 95 A C 1.042 178.595 177.584 -0.052 0.000 1.082 95 A CA 0.106 52.102 52.037 -0.069 0.000 0.785 95 A CB -0.077 18.895 19.000 -0.045 0.000 1.020 95 A HN 0.873 nan 8.150 nan 0.000 0.489 96 L N 0.424 121.620 121.223 -0.044 0.000 2.462 96 L HA -0.304 4.036 4.340 -0.000 0.000 0.444 96 L C 1.747 178.598 176.870 -0.031 0.000 0.704 96 L CA 3.162 57.983 54.840 -0.033 0.000 3.285 96 L CB -1.632 40.413 42.059 -0.025 0.000 0.573 96 L HN 1.104 nan 8.230 nan 0.000 0.787 97 T N -1.463 113.070 114.554 -0.036 0.000 2.937 97 T HA 0.493 4.843 4.350 -0.000 0.000 0.260 97 T C 1.363 176.040 174.700 -0.038 0.000 1.051 97 T CA 1.290 63.373 62.100 -0.029 0.000 1.141 97 T CB -0.281 68.575 68.868 -0.020 0.000 0.879 97 T HN 2.271 nan 8.240 nan 0.000 0.459 98 G N 1.184 109.948 108.800 -0.061 0.000 2.767 98 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 98 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 98 G C -0.538 174.312 174.900 -0.084 0.000 1.213 98 G CA -0.550 44.510 45.100 -0.067 0.000 0.803 98 G HN 0.716 nan 8.290 nan 0.000 0.603 99 I N 3.462 123.968 120.570 -0.107 0.000 2.598 99 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 99 I C -1.364 174.752 176.117 -0.002 0.000 1.140 99 I CA -1.319 59.934 61.300 -0.078 0.000 1.420 99 I CB 0.674 38.645 38.000 -0.048 0.000 1.387 99 I HN 0.256 nan 8.210 nan 0.000 0.553 100 P HA -0.057 nan 4.420 nan 0.000 0.265 100 P C 0.896 178.213 177.300 0.027 0.000 1.187 100 P CA -0.253 62.858 63.100 0.019 0.000 0.766 100 P CB 0.576 32.288 31.700 0.021 0.000 0.820 101 L N 5.213 126.457 121.223 0.036 0.000 1.997 101 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 101 L C -0.628 176.267 176.870 0.041 0.000 1.074 101 L CA 2.921 57.801 54.840 0.065 0.000 0.763 101 L CB -2.552 39.543 42.059 0.060 0.000 0.890 101 L HN 0.403 nan 8.230 nan 0.000 0.434 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C 1.872 179.135 177.300 -0.062 0.000 1.148 102 P CA 0.970 64.044 63.100 -0.043 0.000 0.822 102 P CB 0.038 31.710 31.700 -0.046 0.000 0.784 103 L N -0.976 120.198 121.223 -0.082 0.000 2.131 103 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 103 L C 2.149 178.872 176.870 -0.244 0.000 1.087 103 L CA 1.373 56.071 54.840 -0.236 0.000 0.767 103 L CB -1.091 40.837 42.059 -0.217 0.000 0.917 103 L HN -0.142 nan 8.230 nan 0.000 0.441 104 I N -0.192 120.368 120.570 -0.017 0.000 2.151 104 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 104 I C 2.517 178.746 176.117 0.187 0.000 1.080 104 I CA 1.875 63.265 61.300 0.149 0.000 1.339 104 I CB -0.492 37.652 38.000 0.239 0.000 1.039 104 I HN 0.335 nan 8.210 nan 0.000 0.409 105 K N 0.578 121.071 120.400 0.155 0.000 2.097 105 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 105 K C 2.346 179.089 176.600 0.238 0.000 1.050 105 K CA 1.713 58.114 56.287 0.190 0.000 0.938 105 K CB -0.051 32.389 32.500 -0.099 0.000 0.718 105 K HN 0.171 nan 8.250 nan 0.000 0.442 106 S N -0.487 115.278 115.700 0.108 0.000 2.357 106 S HA -0.128 4.341 4.470 -0.000 0.000 0.221 106 S C 1.862 176.633 174.600 0.285 0.000 1.031 106 S CA 0.659 58.947 58.200 0.148 0.000 0.982 106 S CB -0.403 62.804 63.200 0.013 0.000 0.853 106 S HN 0.384 nan 8.310 nan 0.000 0.458 107 Y N 1.506 121.879 120.300 0.121 0.000 2.114 107 Y HA -0.082 4.467 4.550 -0.000 0.000 0.282 107 Y C 2.416 178.353 175.900 0.062 0.000 1.165 107 Y CA 0.878 59.026 58.100 0.080 0.000 1.148 107 Y CB -1.443 37.071 38.460 0.089 0.000 0.972 107 Y HN 0.325 nan 8.280 nan 0.000 0.504 108 L N -0.781 120.600 121.223 0.263 0.000 2.042 108 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 108 L C 2.252 179.184 176.870 0.105 0.000 1.076 108 L CA 1.594 56.516 54.840 0.137 0.000 0.749 108 L CB -1.091 40.980 42.059 0.020 0.000 0.893 108 L HN 0.133 nan 8.230 nan 0.000 0.432 109 F N 0.088 119.979 119.950 -0.097 0.000 2.146 109 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 109 F C 2.450 178.094 175.800 -0.260 0.000 1.096 109 F CA 1.872 59.557 58.000 -0.525 0.000 1.275 109 F CB -0.409 38.299 39.000 -0.487 0.000 1.008 109 F HN 0.232 nan 8.300 nan 0.000 0.480 110 Q N 0.062 119.799 119.800 -0.105 0.000 2.079 110 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 110 Q C 2.359 178.273 176.000 -0.144 0.000 0.974 110 Q CA 1.763 57.477 55.803 -0.148 0.000 0.840 110 Q CB -0.349 28.399 28.738 0.018 0.000 0.898 110 Q HN 0.439 nan 8.270 nan 0.000 0.430 111 L N 0.395 121.562 121.223 -0.094 0.000 2.079 111 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 111 L C 2.239 179.021 176.870 -0.147 0.000 1.081 111 L CA 1.016 55.788 54.840 -0.113 0.000 0.752 111 L CB -0.361 41.646 42.059 -0.087 0.000 0.896 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 L N -1.136 119.983 121.223 -0.172 0.000 2.156 112 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 112 L C 2.649 179.389 176.870 -0.216 0.000 1.095 112 L CA 1.029 55.766 54.840 -0.171 0.000 0.770 112 L CB -0.314 41.647 42.059 -0.164 0.000 0.914 112 L HN 0.316 nan 8.230 nan 0.000 0.439 113 Q N -0.490 119.132 119.800 -0.297 0.000 2.083 113 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 113 Q C 2.341 178.143 176.000 -0.330 0.000 0.969 113 Q CA 1.290 56.937 55.803 -0.261 0.000 0.838 113 Q CB -0.407 28.191 28.738 -0.233 0.000 0.900 113 Q HN 0.577 nan 8.270 nan 0.000 0.436 114 G N 1.386 110.010 108.800 -0.293 0.000 2.476 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 114 G C 1.374 176.144 174.900 -0.217 0.000 1.164 114 G CA 0.572 45.487 45.100 -0.308 0.000 0.768 114 G HN 0.214 nan 8.290 nan 0.000 0.560 115 L N 0.340 121.438 121.223 -0.208 0.000 2.109 115 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 115 L C 3.341 180.010 176.870 -0.335 0.000 1.086 115 L CA 1.236 55.894 54.840 -0.303 0.000 0.760 115 L CB -0.433 41.456 42.059 -0.284 0.000 0.910 115 L HN 0.357 nan 8.230 nan 0.000 0.437 116 A N -0.416 122.305 122.820 -0.164 0.000 1.902 116 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 116 A C 2.084 179.686 177.584 0.029 0.000 1.181 116 A CA 1.443 53.459 52.037 -0.034 0.000 0.623 116 A CB -0.856 18.137 19.000 -0.010 0.000 0.818 116 A HN 0.414 nan 8.150 nan 0.000 0.443 117 F N 0.364 120.207 119.950 -0.178 0.000 2.095 117 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 117 F C 2.604 178.432 175.800 0.048 0.000 1.104 117 F CA 1.790 59.725 58.000 -0.109 0.000 1.232 117 F CB -0.593 38.135 39.000 -0.453 0.000 0.987 117 F HN 0.320 nan 8.300 nan 0.000 0.475 118 C N -0.283 119.094 119.300 0.128 0.000 2.413 118 C HA -0.247 4.213 4.460 -0.000 0.000 0.277 118 C C 2.685 177.835 174.990 0.265 0.000 1.228 118 C CA 1.720 60.849 59.018 0.185 0.000 1.731 118 C CB -1.715 26.137 27.740 0.186 0.000 2.042 118 C HN 0.537 nan 8.230 nan 0.000 0.468 119 H N 0.312 119.496 119.070 0.190 0.000 2.423 119 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 119 H C 2.398 177.815 175.328 0.148 0.000 1.075 119 H CA 1.423 57.629 56.048 0.265 0.000 1.342 119 H CB -0.036 29.860 29.762 0.224 0.000 1.395 119 H HN 0.601 nan 8.280 nan 0.000 0.530 120 S N 0.266 116.058 115.700 0.153 0.000 2.522 120 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 120 S C 0.861 175.276 174.600 -0.308 0.000 0.986 120 S CA 0.456 58.624 58.200 -0.053 0.000 0.929 120 S CB -0.171 62.977 63.200 -0.087 0.000 0.769 120 S HN 0.460 nan 8.310 nan 0.000 0.529 121 H N 2.117 121.051 119.070 -0.227 0.000 2.568 121 H HA 0.381 4.937 4.556 -0.000 0.000 0.302 121 H C 0.633 175.817 175.328 -0.239 0.000 1.065 121 H CA 0.132 56.039 56.048 -0.236 0.000 1.140 121 H CB -0.203 29.399 29.762 -0.267 0.000 1.474 121 H HN 0.532 nan 8.280 nan 0.000 0.545 122 R N -1.850 118.441 120.500 -0.348 0.000 3.502 122 R HA -0.156 4.184 4.340 -0.000 0.000 0.266 122 R C -1.479 174.498 176.300 -0.538 0.000 1.077 122 R CA 0.623 56.156 56.100 -0.946 0.000 0.718 122 R CB -3.204 26.554 30.300 -0.904 0.000 1.120 122 R HN 0.133 nan 8.270 nan 0.000 0.457 123 V N 1.277 121.225 119.914 0.057 0.000 2.384 123 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 123 V C 0.549 177.007 176.094 0.606 0.000 1.020 123 V CA -0.802 61.692 62.300 0.323 0.000 0.850 123 V CB 1.673 33.671 31.823 0.292 0.000 0.987 123 V HN 0.294 nan 8.190 nan 0.000 0.436 124 L N 4.205 125.744 121.223 0.527 0.000 2.307 124 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 124 L C 1.369 178.349 176.870 0.184 0.000 1.051 124 L CA -0.548 54.489 54.840 0.329 0.000 0.804 124 L CB 1.181 43.291 42.059 0.086 0.000 1.197 124 L HN 0.737 nan 8.230 nan 0.000 0.431 125 H N 4.080 123.170 119.070 0.035 0.000 2.355 125 H HA 0.063 4.619 4.556 -0.000 0.000 0.303 125 H C 0.998 176.207 175.328 -0.198 0.000 1.061 125 H CA 1.387 57.314 56.048 -0.202 0.000 1.368 125 H CB 0.576 30.133 29.762 -0.342 0.000 1.412 125 H HN 0.655 nan 8.280 nan 0.000 0.523 126 R N -0.760 119.765 120.500 0.043 0.000 3.590 126 R HA -0.181 4.159 4.340 -0.000 0.000 0.463 126 R C -0.390 175.921 176.300 0.019 0.000 0.657 126 R CA 1.433 57.477 56.100 -0.093 0.000 1.512 126 R CB -1.533 28.556 30.300 -0.351 0.000 2.154 126 R HN 0.366 nan 8.270 nan 0.000 0.409 127 D N 0.513 121.040 120.400 0.212 0.000 2.908 127 D HA 0.269 4.909 4.640 -0.000 0.000 0.361 127 D C -0.659 175.739 176.300 0.164 0.000 1.416 127 D CA -0.144 53.940 54.000 0.139 0.000 0.796 127 D CB 0.340 41.138 40.800 -0.003 0.000 1.185 127 D HN 0.096 nan 8.370 nan 0.000 0.451 128 L N 1.913 123.137 121.223 0.001 0.000 2.361 128 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 128 L C 0.504 177.209 176.870 -0.275 0.000 1.113 128 L CA 0.225 54.901 54.840 -0.272 0.000 0.849 128 L CB 0.453 42.332 42.059 -0.300 0.000 1.155 128 L HN 0.092 nan 8.230 nan 0.000 0.452 129 K N 2.310 122.500 120.400 -0.349 0.000 2.578 129 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 129 K C -2.759 173.623 176.600 -0.363 0.000 1.010 129 K CA -1.654 54.280 56.287 -0.589 0.000 0.889 129 K CB 1.310 33.547 32.500 -0.439 0.000 1.514 129 K HN -0.110 nan 8.250 nan 0.000 0.424 130 P HA -0.189 nan 4.420 nan 0.000 0.218 130 P C 0.674 177.897 177.300 -0.127 0.000 1.148 130 P CA 1.382 64.385 63.100 -0.162 0.000 0.822 130 P CB 0.109 31.770 31.700 -0.063 0.000 0.784 131 Q N -1.115 118.617 119.800 -0.114 0.000 2.291 131 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 131 Q C 0.879 176.815 176.000 -0.107 0.000 0.970 131 Q CA 0.879 56.626 55.803 -0.093 0.000 0.876 131 Q CB -0.706 27.989 28.738 -0.071 0.000 0.935 131 Q HN 0.323 nan 8.270 nan 0.000 0.455 132 N N 0.304 118.931 118.700 -0.122 0.000 2.270 132 N HA 0.165 4.904 4.740 -0.000 0.000 0.198 132 N C -0.573 174.853 175.510 -0.140 0.000 1.117 132 N CA 0.314 53.300 53.050 -0.107 0.000 0.845 132 N CB 0.554 38.998 38.487 -0.071 0.000 0.980 132 N HN 0.176 nan 8.380 nan 0.000 0.486 133 L N 1.277 122.400 121.223 -0.166 0.000 2.294 133 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 133 L C -0.525 176.220 176.870 -0.208 0.000 1.015 133 L CA -0.422 54.304 54.840 -0.191 0.000 0.831 133 L CB 1.555 43.490 42.059 -0.206 0.000 1.217 133 L HN -0.218 nan 8.230 nan 0.000 0.420 134 L N 5.337 126.432 121.223 -0.214 0.000 2.329 134 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 134 L C -0.134 176.570 176.870 -0.277 0.000 1.014 134 L CA -0.701 53.995 54.840 -0.242 0.000 0.814 134 L CB 2.148 44.078 42.059 -0.216 0.000 1.257 134 L HN 0.577 nan 8.230 nan 0.000 0.424 135 I N -0.096 120.282 120.570 -0.320 0.000 2.693 135 I HA 0.611 4.781 4.170 -0.000 0.000 0.303 135 I C -0.782 175.233 176.117 -0.169 0.000 1.025 135 I CA -0.739 60.386 61.300 -0.292 0.000 1.086 135 I CB 2.083 39.855 38.000 -0.380 0.000 1.268 135 I HN 0.580 nan 8.210 nan 0.000 0.440 136 N N 1.188 119.863 118.700 -0.042 0.000 2.741 136 N HA 0.339 5.079 4.740 -0.000 0.000 0.310 136 N C 0.567 176.144 175.510 0.112 0.000 1.295 136 N CA -0.134 52.976 53.050 0.100 0.000 0.893 136 N CB 0.359 38.866 38.487 0.033 0.000 1.247 136 N HN 0.733 nan 8.380 nan 0.000 0.596 137 T N -3.724 110.850 114.554 0.033 0.000 3.113 137 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 137 T C 0.493 175.198 174.700 0.008 0.000 1.131 137 T CA 0.664 62.750 62.100 -0.023 0.000 1.074 137 T CB -0.414 68.379 68.868 -0.124 0.000 0.944 137 T HN 0.629 nan 8.240 nan 0.000 0.516 138 E N 0.778 120.991 120.200 0.020 0.000 2.474 138 E HA 0.379 4.728 4.350 -0.000 0.000 0.195 138 E C 1.364 177.988 176.600 0.040 0.000 1.039 138 E CA 0.037 56.451 56.400 0.023 0.000 0.881 138 E CB 0.155 29.865 29.700 0.017 0.000 0.970 138 E HN 0.608 nan 8.360 nan 0.000 0.486 139 G N 1.115 109.954 108.800 0.066 0.000 2.157 139 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 139 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 139 G C 0.264 175.279 174.900 0.192 0.000 0.982 139 G CA -0.040 45.131 45.100 0.118 0.000 0.650 139 G HN 0.433 nan 8.290 nan 0.000 0.527 140 A N -0.444 122.444 122.820 0.112 0.000 2.293 140 A HA 0.883 5.202 4.320 -0.000 0.000 0.302 140 A C -0.083 177.494 177.584 -0.012 0.000 1.119 140 A CA -0.020 52.060 52.037 0.072 0.000 0.823 140 A CB 1.164 20.172 19.000 0.012 0.000 1.097 140 A HN 1.461 nan 8.150 nan 0.000 0.491 141 I N 0.286 120.804 120.570 -0.086 0.000 2.647 141 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 141 I C -0.951 175.074 176.117 -0.154 0.000 1.078 141 I CA -0.534 60.608 61.300 -0.264 0.000 1.048 141 I CB 1.838 39.517 38.000 -0.534 0.000 1.239 141 I HN 0.681 nan 8.210 nan 0.000 0.421 142 K N 7.245 127.555 120.400 -0.149 0.000 2.426 142 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 142 K C -1.433 175.126 176.600 -0.068 0.000 0.941 142 K CA -0.891 55.349 56.287 -0.078 0.000 0.808 142 K CB 2.459 34.928 32.500 -0.052 0.000 1.265 142 K HN 0.505 nan 8.250 nan 0.000 0.432 143 L N 1.993 123.215 121.223 -0.001 0.000 2.416 143 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 143 L C 0.291 177.307 176.870 0.242 0.000 1.161 143 L CA 0.022 54.892 54.840 0.050 0.000 0.845 143 L CB 0.654 42.793 42.059 0.133 0.000 1.119 143 L HN 0.789 nan 8.230 nan 0.000 0.464 144 A N 1.793 124.719 122.820 0.177 0.000 2.504 144 A HA 0.560 4.880 4.320 -0.000 0.000 0.285 144 A C -0.582 177.154 177.584 0.254 0.000 1.261 144 A CA -0.436 51.735 52.037 0.224 0.000 0.741 144 A CB 1.140 20.125 19.000 -0.025 0.000 1.327 144 A HN 0.702 nan 8.150 nan 0.000 0.441 145 D N -1.568 118.930 120.400 0.162 0.000 3.357 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 145 D C -0.837 175.460 176.300 -0.006 0.000 1.126 145 D CA 0.658 54.700 54.000 0.070 0.000 0.984 145 D CB -1.069 39.724 40.800 -0.012 0.000 0.925 145 D HN 0.413 nan 8.370 nan 0.000 0.414 146 F N -0.016 119.879 119.950 -0.092 0.000 2.713 146 F HA 0.359 4.886 4.527 -0.000 0.000 0.294 146 F C 2.168 177.893 175.800 -0.125 0.000 1.152 146 F CA 0.239 58.132 58.000 -0.178 0.000 1.385 146 F CB 0.557 39.531 39.000 -0.044 0.000 0.981 146 F HN 0.319 nan 8.300 nan 0.000 0.514 147 G N -0.380 108.430 108.800 0.018 0.000 2.484 147 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 147 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 147 G C 1.422 176.316 174.900 -0.010 0.000 1.130 147 G CA 0.413 45.535 45.100 0.037 0.000 0.784 147 G HN 0.400 nan 8.290 nan 0.000 0.543 148 L N 0.456 121.619 121.223 -0.101 0.000 2.640 148 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 148 L C 1.535 178.320 176.870 -0.142 0.000 1.123 148 L CA -0.508 54.267 54.840 -0.107 0.000 0.900 148 L CB 0.261 42.235 42.059 -0.141 0.000 1.146 148 L HN 0.177 nan 8.230 nan 0.000 0.484 149 A N 0.711 123.448 122.820 -0.140 0.000 2.386 149 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 149 A C -0.043 177.557 177.584 0.028 0.000 1.082 149 A CA -0.050 51.934 52.037 -0.088 0.000 0.789 149 A CB 0.358 19.381 19.000 0.038 0.000 1.025 149 A HN 0.146 nan 8.150 nan 0.000 0.490 150 R N 0.046 120.586 120.500 0.067 0.000 2.686 150 R HA 0.581 4.920 4.340 -0.000 0.000 0.283 150 R C -0.416 175.989 176.300 0.176 0.000 0.978 150 R CA -0.420 55.746 56.100 0.110 0.000 0.897 150 R CB 1.725 32.080 30.300 0.092 0.000 1.192 150 R HN 0.894 nan 8.270 nan 0.000 0.457 151 A N 2.751 125.651 122.820 0.132 0.000 2.450 151 A HA 0.306 4.626 4.320 -0.000 0.000 0.255 151 A C 0.290 177.966 177.584 0.153 0.000 1.096 151 A CA -0.117 51.972 52.037 0.087 0.000 0.778 151 A CB -0.395 18.621 19.000 0.027 0.000 1.031 151 A HN 0.705 nan 8.150 nan 0.000 0.494 152 F N 1.218 121.196 119.950 0.046 0.000 2.791 152 F HA 0.462 4.989 4.527 -0.000 0.000 0.308 152 F C 1.206 177.013 175.800 0.012 0.000 1.138 152 F CA -0.285 57.735 58.000 0.033 0.000 1.294 152 F CB -0.221 38.798 39.000 0.031 0.000 0.975 152 F HN 0.495 nan 8.300 nan 0.000 0.512 153 G N 0.826 109.566 108.800 -0.101 0.000 2.499 153 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.221 153 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.221 153 G C 0.347 175.260 174.900 0.021 0.000 1.109 153 G CA 1.067 46.127 45.100 -0.066 0.000 0.749 153 G HN 0.313 nan 8.290 nan 0.000 0.568 154 V N 0.606 120.561 119.914 0.068 0.000 2.735 154 V HA 0.389 4.509 4.120 -0.000 0.000 0.310 154 V C -2.208 173.948 176.094 0.103 0.000 1.061 154 V CA -1.737 60.602 62.300 0.065 0.000 0.913 154 V CB 2.638 34.495 31.823 0.057 0.000 1.005 154 V HN -0.066 nan 8.190 nan 0.000 0.428 155 P HA 0.086 nan 4.420 nan 0.000 0.266 155 P C -0.774 176.638 177.300 0.187 0.000 1.195 155 P CA 0.063 63.142 63.100 -0.034 0.000 0.768 155 P CB 0.366 31.732 31.700 -0.557 0.000 0.838 156 V N 5.152 125.243 119.914 0.295 0.000 2.432 156 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 156 V C 0.923 177.348 176.094 0.551 0.000 1.046 156 V CA -0.211 62.324 62.300 0.391 0.000 0.945 156 V CB 0.241 32.258 31.823 0.323 0.000 0.992 156 V HN 0.459 nan 8.190 nan 0.000 0.471 157 R N 2.958 123.730 120.500 0.454 0.000 2.390 157 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 157 R C 0.545 177.064 176.300 0.366 0.000 1.070 157 R CA -0.312 55.953 56.100 0.276 0.000 1.014 157 R CB 0.754 31.132 30.300 0.130 0.000 1.007 157 R HN 0.849 nan 8.270 nan 0.000 0.466 158 T N -0.735 113.895 114.554 0.127 0.000 2.874 158 T HA 0.229 4.579 4.350 -0.000 0.000 0.281 158 T C -0.317 174.582 174.700 0.333 0.000 0.994 158 T CA -0.554 61.614 62.100 0.113 0.000 1.015 158 T CB 0.573 69.231 68.868 -0.351 0.000 1.028 158 T HN 0.265 nan 8.240 nan 0.000 0.523 159 Y N 1.784 122.083 120.300 -0.001 0.000 2.434 159 Y HA 0.283 4.833 4.550 -0.001 0.000 0.341 159 Y C 2.173 178.004 175.900 -0.115 0.000 0.965 159 Y CA -1.534 56.557 58.100 -0.016 0.000 1.205 159 Y CB -0.324 38.178 38.460 0.071 0.000 1.121 159 Y HN 0.977 nan 8.280 nan 0.000 0.507 160 T N -0.364 114.126 114.554 -0.106 0.000 2.684 160 T HA -0.296 4.054 4.350 -0.000 0.000 0.259 160 T C 0.331 174.877 174.700 -0.256 0.000 1.086 160 T CA 1.912 63.826 62.100 -0.310 0.000 1.155 160 T CB -0.658 67.817 68.868 -0.655 0.000 0.848 160 T HN 0.548 nan 8.240 nan 0.000 0.464 161 H N 1.877 121.001 119.070 0.091 0.000 2.661 161 H HA 0.654 5.210 4.556 0.001 0.000 0.290 161 H C -0.334 175.081 175.328 0.144 0.000 1.082 161 H CA -1.110 54.989 56.048 0.085 0.000 1.234 161 H CB 0.552 30.348 29.762 0.056 0.000 1.387 161 H HN 0.430 nan 8.280 nan 0.000 0.476 162 E N 2.544 122.864 120.200 0.200 0.000 2.351 162 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 162 E C -0.139 176.547 176.600 0.144 0.000 1.031 162 E CA -0.098 56.398 56.400 0.159 0.000 0.911 162 E CB 0.670 30.421 29.700 0.085 0.000 0.986 162 E HN 0.328 nan 8.360 nan 0.000 0.446 163 V N 6.125 126.134 119.914 0.158 0.000 3.023 163 V HA 0.094 4.214 4.120 -0.000 0.000 0.384 163 V C -0.178 175.953 176.094 0.062 0.000 1.289 163 V CA 0.127 62.495 62.300 0.112 0.000 1.383 163 V CB 0.268 32.174 31.823 0.138 0.000 1.388 163 V HN 0.667 nan 8.190 nan 0.000 0.551 164 V N -0.779 119.164 119.914 0.049 0.000 3.261 164 V HA 0.371 4.491 4.120 -0.000 0.000 0.330 164 V C 0.294 176.427 176.094 0.064 0.000 1.461 164 V CA 0.400 62.718 62.300 0.030 0.000 1.127 164 V CB -0.048 31.768 31.823 -0.012 0.000 1.044 164 V HN 0.619 nan 8.190 nan 0.000 0.499 165 T N 0.101 114.692 114.554 0.062 0.000 0.541 165 T HA -0.136 4.214 4.350 -0.000 0.000 0.774 165 T C -0.130 174.642 174.700 0.120 0.000 0.992 165 T CA 0.711 62.860 62.100 0.082 0.000 4.077 165 T CB -0.255 68.706 68.868 0.156 0.000 2.303 165 T HN 0.189 nan 8.240 nan 0.000 0.398 166 L N 2.637 123.927 121.223 0.112 0.000 2.433 166 L HA 0.447 4.787 4.340 -0.000 0.000 0.200 166 L C 1.813 178.843 176.870 0.268 0.000 1.059 166 L CA 1.076 56.016 54.840 0.166 0.000 0.835 166 L CB -0.348 41.822 42.059 0.184 0.000 1.076 166 L HN 0.832 nan 8.230 nan 0.000 0.481 167 W N -0.677 120.565 121.300 -0.097 0.000 2.465 167 W HA -0.110 4.550 4.660 -0.000 0.000 0.268 167 W C 1.256 177.548 176.519 -0.378 0.000 1.242 167 W CA 0.693 57.852 57.345 -0.310 0.000 1.248 167 W CB -0.647 28.460 29.460 -0.588 0.000 1.118 167 W HN 0.217 nan 8.180 nan 0.000 0.587 168 Y N -1.074 119.478 120.300 0.420 0.000 2.660 168 Y HA 0.296 4.845 4.550 -0.000 0.000 0.254 168 Y C 1.076 177.220 175.900 0.407 0.000 1.176 168 Y CA -0.889 57.452 58.100 0.401 0.000 1.195 168 Y CB -0.411 38.211 38.460 0.269 0.000 1.190 168 Y HN -0.351 nan 8.280 nan 0.000 0.535 169 R N 1.569 122.278 120.500 0.348 0.000 2.390 169 R HA 0.641 4.980 4.340 -0.000 0.000 0.291 169 R C 0.005 176.236 176.300 -0.115 0.000 1.070 169 R CA -0.250 55.946 56.100 0.160 0.000 1.014 169 R CB 0.607 30.958 30.300 0.085 0.000 1.007 169 R HN 0.229 nan 8.270 nan 0.000 0.466 170 A N 5.551 128.180 122.820 -0.318 0.000 2.322 170 A HA 0.319 4.639 4.320 -0.000 0.000 0.269 170 A C -1.720 175.488 177.584 -0.627 0.000 1.094 170 A CA -1.496 49.977 52.037 -0.940 0.000 0.807 170 A CB 0.465 19.177 19.000 -0.481 0.000 1.047 170 A HN 0.721 nan 8.150 nan 0.000 0.487 171 P HA -0.173 nan 4.420 nan 0.000 0.221 171 P C 0.987 178.350 177.300 0.106 0.000 1.150 171 P CA 1.338 64.306 63.100 -0.220 0.000 0.800 171 P CB 0.111 31.797 31.700 -0.024 0.000 0.787 172 E N 0.748 121.008 120.200 0.101 0.000 2.153 172 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 172 E C 1.977 178.623 176.600 0.077 0.000 0.988 172 E CA 1.072 57.642 56.400 0.283 0.000 0.811 172 E CB -1.162 28.682 29.700 0.240 0.000 0.746 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 I N 0.963 121.504 120.570 -0.048 0.000 2.400 173 I HA -0.159 4.010 4.170 -0.000 0.000 0.248 173 I C 2.581 178.662 176.117 -0.061 0.000 1.109 173 I CA 0.478 61.715 61.300 -0.105 0.000 1.425 173 I CB -0.189 37.726 38.000 -0.142 0.000 1.094 173 I HN -0.038 nan 8.210 nan 0.000 0.425 174 L N 0.072 121.262 121.223 -0.055 0.000 2.263 174 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 174 L C 2.009 178.884 176.870 0.007 0.000 1.111 174 L CA 1.308 56.121 54.840 -0.044 0.000 0.773 174 L CB -0.369 41.632 42.059 -0.096 0.000 0.906 174 L HN 0.306 nan 8.230 nan 0.000 0.439 175 L N -1.268 119.990 121.223 0.058 0.000 2.640 175 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 175 L C 1.129 178.033 176.870 0.056 0.000 1.123 175 L CA 0.438 55.342 54.840 0.107 0.000 0.900 175 L CB 0.429 42.582 42.059 0.157 0.000 1.146 175 L HN 0.366 nan 8.230 nan 0.000 0.484 176 G N -0.613 108.194 108.800 0.012 0.000 2.141 176 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.164 176 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.164 176 G C 0.237 175.107 174.900 -0.051 0.000 1.009 176 G CA -0.156 44.930 45.100 -0.023 0.000 0.677 176 G HN 0.236 nan 8.290 nan 0.000 0.508 177 C N 0.401 119.675 119.300 -0.043 0.000 2.692 177 C HA 0.453 4.912 4.460 -0.000 0.000 0.409 177 C C 2.293 177.200 174.990 -0.138 0.000 1.284 177 C CA 1.206 60.193 59.018 -0.051 0.000 1.909 177 C CB 0.826 28.564 27.740 -0.003 0.000 2.713 177 C HN 0.683 nan 8.230 nan 0.000 0.649 178 K N 1.778 122.078 120.400 -0.166 0.000 2.211 178 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 178 K C -0.450 175.833 176.600 -0.528 0.000 1.052 178 K CA 0.914 56.981 56.287 -0.367 0.000 0.973 178 K CB 0.052 32.275 32.500 -0.463 0.000 0.766 178 K HN 0.772 nan 8.250 nan 0.000 0.466 179 Y N -0.872 119.395 120.300 -0.055 0.000 2.562 179 Y HA 0.314 4.865 4.550 0.000 0.000 0.343 179 Y C -0.406 175.426 175.900 -0.112 0.000 1.025 179 Y CA -1.258 56.825 58.100 -0.029 0.000 1.082 179 Y CB 0.869 39.344 38.460 0.026 0.000 1.264 179 Y HN -0.161 nan 8.280 nan 0.000 0.478 180 Y N 0.540 120.938 120.300 0.163 0.000 2.298 180 Y HA 0.482 5.032 4.550 -0.001 0.000 0.329 180 Y C 0.686 176.563 175.900 -0.039 0.000 1.293 180 Y CA 0.183 58.303 58.100 0.034 0.000 1.388 180 Y CB 1.393 39.848 38.460 -0.009 0.000 1.309 180 Y HN 0.623 nan 8.280 nan 0.000 0.544 181 S N -2.093 113.649 115.700 0.071 0.000 2.720 181 S HA 0.224 4.694 4.470 -0.000 0.000 0.287 181 S C 0.499 174.955 174.600 -0.240 0.000 1.168 181 S CA -0.195 57.913 58.200 -0.155 0.000 0.832 181 S CB 0.888 64.026 63.200 -0.105 0.000 1.166 181 S HN 0.697 nan 8.310 nan 0.000 0.493 182 T N -1.611 112.671 114.554 -0.453 0.000 3.007 182 T HA 0.070 4.420 4.350 -0.000 0.000 0.270 182 T C 1.847 176.445 174.700 -0.170 0.000 1.107 182 T CA 1.053 62.818 62.100 -0.558 0.000 1.118 182 T CB -0.860 67.495 68.868 -0.855 0.000 0.889 182 T HN 1.054 nan 8.240 nan 0.000 0.506 183 A N 1.691 124.468 122.820 -0.071 0.000 2.121 183 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 183 A C 2.587 180.254 177.584 0.139 0.000 1.154 183 A CA 1.298 53.367 52.037 0.053 0.000 0.679 183 A CB -0.914 18.109 19.000 0.039 0.000 0.795 183 A HN 0.757 nan 8.150 nan 0.000 0.458 184 V N -2.568 117.420 119.914 0.124 0.000 2.667 184 V HA -0.128 3.991 4.120 -0.000 0.000 0.252 184 V C 1.624 177.867 176.094 0.248 0.000 1.065 184 V CA 2.166 64.584 62.300 0.198 0.000 1.083 184 V CB -0.644 31.309 31.823 0.216 0.000 0.692 184 V HN 0.334 nan 8.190 nan 0.000 0.468 185 D N 0.760 121.284 120.400 0.206 0.000 2.149 185 D HA -0.028 4.611 4.640 -0.000 0.000 0.201 185 D C 2.204 178.630 176.300 0.211 0.000 0.972 185 D CA 1.352 55.482 54.000 0.215 0.000 0.835 185 D CB -0.068 40.919 40.800 0.312 0.000 0.966 185 D HN 0.403 nan 8.370 nan 0.000 0.476 186 I N 0.416 121.125 120.570 0.233 0.000 2.252 186 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 186 I C 2.369 178.609 176.117 0.206 0.000 1.102 186 I CA 0.684 62.100 61.300 0.194 0.000 1.385 186 I CB -1.013 37.095 38.000 0.181 0.000 1.064 186 I HN 0.277 nan 8.210 nan 0.000 0.414 187 W N 2.374 123.737 121.300 0.104 0.000 2.333 187 W HA -0.255 4.405 4.660 -0.000 0.000 0.316 187 W C 2.615 179.232 176.519 0.162 0.000 1.215 187 W CA 2.136 59.554 57.345 0.122 0.000 1.278 187 W CB -0.409 29.115 29.460 0.107 0.000 1.154 187 W HN 0.124 nan 8.180 nan 0.000 0.486 188 S N 1.432 117.376 115.700 0.407 0.000 2.359 188 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 188 S C 1.736 176.417 174.600 0.135 0.000 1.039 188 S CA 1.734 60.126 58.200 0.321 0.000 1.042 188 S CB -1.150 62.187 63.200 0.229 0.000 0.915 188 S HN 0.243 nan 8.310 nan 0.000 0.439 189 L N 2.211 123.481 121.223 0.077 0.000 2.079 189 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 189 L C 2.342 179.253 176.870 0.068 0.000 1.081 189 L CA 1.933 56.796 54.840 0.038 0.000 0.752 189 L CB -1.424 40.651 42.059 0.026 0.000 0.896 189 L HN 0.345 nan 8.230 nan 0.000 0.433 190 G N -1.577 107.236 108.800 0.022 0.000 2.440 190 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 190 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 190 G C 1.637 176.477 174.900 -0.100 0.000 1.154 190 G CA 1.037 46.119 45.100 -0.030 0.000 0.767 190 G HN 0.528 nan 8.290 nan 0.000 0.552 191 C N 0.180 119.410 119.300 -0.117 0.000 2.425 191 C HA 0.069 4.529 4.460 -0.000 0.000 0.277 191 C C 2.830 177.870 174.990 0.083 0.000 1.280 191 C CA 0.450 59.442 59.018 -0.044 0.000 1.744 191 C CB -0.918 26.958 27.740 0.227 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N -0.175 120.483 120.570 0.146 0.000 2.353 192 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 192 I C 2.427 178.641 176.117 0.162 0.000 1.119 192 I CA 1.130 62.507 61.300 0.127 0.000 1.417 192 I CB -0.510 37.497 38.000 0.012 0.000 1.078 192 I HN 0.231 nan 8.210 nan 0.000 0.421 193 F N 2.345 122.277 119.950 -0.030 0.000 2.069 193 F HA -0.274 4.252 4.527 -0.000 0.000 0.298 193 F C 2.498 178.246 175.800 -0.086 0.000 1.113 193 F CA 1.529 59.508 58.000 -0.035 0.000 1.214 193 F CB -0.991 37.967 39.000 -0.070 0.000 0.978 193 F HN 0.052 nan 8.300 nan 0.000 0.474 194 A N -0.099 122.592 122.820 -0.215 0.000 1.908 194 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 194 A C 2.294 179.744 177.584 -0.224 0.000 1.181 194 A CA 1.860 53.656 52.037 -0.401 0.000 0.627 194 A CB -1.103 17.597 19.000 -0.500 0.000 0.818 194 A HN 0.592 nan 8.150 nan 0.000 0.445 195 E N -0.722 119.414 120.200 -0.108 0.000 2.106 195 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 195 E C 2.060 178.656 176.600 -0.007 0.000 0.984 195 E CA 1.195 57.566 56.400 -0.049 0.000 0.806 195 E CB -0.202 29.536 29.700 0.063 0.000 0.750 195 E HN 0.656 nan 8.360 nan 0.000 0.458 196 M N 0.043 119.676 119.600 0.055 0.000 2.080 196 M HA -0.185 4.294 4.480 -0.000 0.000 0.260 196 M C 2.326 178.646 176.300 0.033 0.000 1.068 196 M CA 1.242 56.593 55.300 0.084 0.000 1.109 196 M CB -0.124 32.592 32.600 0.194 0.000 1.342 196 M HN 0.113 nan 8.290 nan 0.000 0.405 197 V N 0.042 119.952 119.914 -0.006 0.000 2.307 197 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 197 V C 2.501 178.540 176.094 -0.092 0.000 1.045 197 V CA 2.320 64.587 62.300 -0.056 0.000 1.024 197 V CB -0.999 30.722 31.823 -0.170 0.000 0.651 197 V HN 0.643 nan 8.190 nan 0.000 0.449 198 T N -3.427 111.048 114.554 -0.132 0.000 3.065 198 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 198 T C 1.167 175.805 174.700 -0.103 0.000 1.099 198 T CA 0.379 62.396 62.100 -0.138 0.000 1.063 198 T CB 0.004 68.756 68.868 -0.193 0.000 0.948 198 T HN 0.486 nan 8.240 nan 0.000 0.506 199 R N 0.146 120.598 120.500 -0.080 0.000 3.892 199 R HA -0.143 4.197 4.340 -0.000 0.000 0.441 199 R C -0.455 175.812 176.300 -0.056 0.000 1.052 199 R CA 1.262 57.326 56.100 -0.060 0.000 1.190 199 R CB -1.808 28.456 30.300 -0.060 0.000 1.808 199 R HN 0.694 nan 8.270 nan 0.000 0.538 200 R N -0.625 119.824 120.500 -0.084 0.000 2.740 200 R HA 0.764 5.104 4.340 -0.000 0.000 0.273 200 R C -0.683 175.536 176.300 -0.134 0.000 0.998 200 R CA -0.431 55.617 56.100 -0.086 0.000 0.900 200 R CB 1.138 31.372 30.300 -0.109 0.000 1.223 200 R HN 0.079 nan 8.270 nan 0.000 0.466 201 A N 2.455 125.200 122.820 -0.125 0.000 2.584 201 A HA 0.006 4.326 4.320 -0.000 0.000 0.239 201 A C 1.100 178.445 177.584 -0.398 0.000 1.043 201 A CA -0.262 51.644 52.037 -0.217 0.000 0.756 201 A CB -0.096 18.695 19.000 -0.348 0.000 0.963 201 A HN 0.884 nan 8.150 nan 0.000 0.511 202 L N 1.327 122.269 121.223 -0.467 0.000 2.012 202 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 202 L C 0.065 176.450 176.870 -0.809 0.000 1.073 202 L CA 1.518 55.884 54.840 -0.789 0.000 0.748 202 L CB -0.130 41.236 42.059 -1.155 0.000 0.891 202 L HN 0.757 nan 8.230 nan 0.000 0.431 203 F N -0.291 119.425 119.950 -0.389 0.000 2.710 203 F HA 0.314 4.841 4.527 -0.000 0.000 0.345 203 F C -2.194 173.189 175.800 -0.695 0.000 1.362 203 F CA -2.778 54.991 58.000 -0.386 0.000 1.175 203 F CB 0.379 39.272 39.000 -0.179 0.000 1.561 203 F HN -0.074 nan 8.300 nan 0.000 0.593 204 P HA 0.213 nan 4.420 nan 0.000 0.225 204 P C 0.498 177.342 177.300 -0.759 0.000 1.830 204 P CA 0.170 62.248 63.100 -1.704 0.000 1.051 204 P CB 0.657 31.456 31.700 -1.501 0.000 1.929 205 G N 1.540 110.109 108.800 -0.385 0.000 2.444 205 G HA2 0.133 4.092 3.960 -0.000 0.000 0.268 205 G HA3 0.133 4.092 3.960 -0.000 0.000 0.268 205 G C 0.375 175.402 174.900 0.211 0.000 1.203 205 G CA -0.388 44.702 45.100 -0.016 0.000 0.835 205 G HN 0.219 nan 8.290 nan 0.000 0.543 206 D N -0.535 119.928 120.400 0.104 0.000 2.360 206 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 206 D C 1.156 177.486 176.300 0.050 0.000 1.047 206 D CA 0.776 54.841 54.000 0.109 0.000 0.854 206 D CB 0.604 41.448 40.800 0.073 0.000 0.936 206 D HN 0.459 nan 8.370 nan 0.000 0.514 207 S N -0.984 114.720 115.700 0.008 0.000 2.643 207 S HA 0.226 4.695 4.470 -0.000 0.000 0.270 207 S C 0.788 175.352 174.600 -0.061 0.000 1.166 207 S CA -0.805 57.383 58.200 -0.020 0.000 0.815 207 S CB 2.084 65.258 63.200 -0.044 0.000 1.139 207 S HN -0.161 nan 8.310 nan 0.000 0.472 208 E N -0.013 120.147 120.200 -0.066 0.000 2.086 208 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 208 E C 1.589 178.063 176.600 -0.210 0.000 1.012 208 E CA 1.716 58.056 56.400 -0.101 0.000 0.812 208 E CB -0.383 29.276 29.700 -0.068 0.000 0.743 208 E HN 0.538 nan 8.360 nan 0.000 0.453 209 I N 1.510 121.920 120.570 -0.266 0.000 2.353 209 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 209 I C 1.958 177.694 176.117 -0.635 0.000 1.119 209 I CA 1.441 62.435 61.300 -0.509 0.000 1.417 209 I CB -0.037 37.672 38.000 -0.486 0.000 1.078 209 I HN -0.026 nan 8.210 nan 0.000 0.421 210 D N -0.730 119.461 120.400 -0.349 0.000 2.178 210 D HA -0.251 4.389 4.640 -0.000 0.000 0.202 210 D C 2.109 178.294 176.300 -0.192 0.000 0.974 210 D CA 0.945 54.811 54.000 -0.224 0.000 0.841 210 D CB -0.029 40.712 40.800 -0.099 0.000 0.953 210 D HN 0.261 nan 8.370 nan 0.000 0.478 211 Q N 0.261 119.950 119.800 -0.185 0.000 2.030 211 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 211 Q C 2.227 178.056 176.000 -0.285 0.000 0.986 211 Q CA 1.421 57.124 55.803 -0.167 0.000 0.843 211 Q CB -0.691 27.987 28.738 -0.100 0.000 0.904 211 Q HN 0.428 nan 8.270 nan 0.000 0.420 212 L N -0.694 120.287 121.223 -0.405 0.000 2.012 212 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 212 L C 2.133 178.577 176.870 -0.710 0.000 1.073 212 L CA 1.162 55.609 54.840 -0.655 0.000 0.748 212 L CB -0.393 41.178 42.059 -0.813 0.000 0.891 212 L HN 0.289 nan 8.230 nan 0.000 0.431 213 F N 0.072 119.633 119.950 -0.648 0.000 2.234 213 F HA -0.136 4.391 4.527 0.000 0.000 0.299 213 F C 2.669 178.187 175.800 -0.470 0.000 1.087 213 F CA 0.961 58.682 58.000 -0.465 0.000 1.340 213 F CB -0.845 38.050 39.000 -0.175 0.000 1.031 213 F HN 0.019 nan 8.300 nan 0.000 0.500 214 R N 0.014 120.408 120.500 -0.178 0.000 2.075 214 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 214 R C 2.269 178.471 176.300 -0.164 0.000 1.126 214 R CA 1.292 57.290 56.100 -0.169 0.000 0.963 214 R CB -0.404 29.838 30.300 -0.097 0.000 0.858 214 R HN 0.233 nan 8.270 nan 0.000 0.435 215 I N -0.113 120.240 120.570 -0.361 0.000 2.163 215 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 215 I C 1.725 177.909 176.117 0.112 0.000 1.081 215 I CA 1.065 62.066 61.300 -0.498 0.000 1.353 215 I CB -0.287 37.433 38.000 -0.468 0.000 1.054 215 I HN 0.052 nan 8.210 nan 0.000 0.407 216 F N 1.116 121.081 119.950 0.025 0.000 2.120 216 F HA -0.241 4.286 4.527 0.000 0.000 0.300 216 F C 2.689 178.477 175.800 -0.020 0.000 1.095 216 F CA 1.387 59.480 58.000 0.156 0.000 1.249 216 F CB -1.293 37.856 39.000 0.248 0.000 0.995 216 F HN 0.032 nan 8.300 nan 0.000 0.480 217 R N -0.519 119.828 120.500 -0.255 0.000 2.159 217 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 217 R C 1.877 178.105 176.300 -0.119 0.000 1.131 217 R CA 1.851 57.622 56.100 -0.549 0.000 0.982 217 R CB -0.190 29.652 30.300 -0.764 0.000 0.868 217 R HN 0.215 nan 8.270 nan 0.000 0.453 218 T N -0.469 114.123 114.554 0.064 0.000 3.033 218 T HA 0.132 4.482 4.350 -0.000 0.000 0.248 218 T C 1.333 176.171 174.700 0.230 0.000 1.040 218 T CA 0.469 62.658 62.100 0.149 0.000 1.133 218 T CB 0.294 69.311 68.868 0.249 0.000 0.895 218 T HN 0.124 nan 8.240 nan 0.000 0.465 219 L N 0.454 121.849 121.223 0.287 0.000 2.616 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.229 219 L C 1.104 178.190 176.870 0.360 0.000 1.110 219 L CA -0.264 54.755 54.840 0.297 0.000 0.884 219 L CB -0.133 42.002 42.059 0.127 0.000 1.115 219 L HN 0.403 nan 8.230 nan 0.000 0.481 220 G N 0.419 109.433 108.800 0.357 0.000 2.705 220 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 220 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 220 G C -0.251 174.793 174.900 0.242 0.000 1.285 220 G CA -0.782 44.504 45.100 0.310 0.000 0.800 220 G HN -0.048 nan 8.290 nan 0.000 0.611 221 T N 4.509 119.103 114.554 0.067 0.000 2.853 221 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 221 T C -1.314 173.169 174.700 -0.361 0.000 0.978 221 T CA 0.205 62.092 62.100 -0.355 0.000 1.152 221 T CB 1.043 69.765 68.868 -0.242 0.000 0.914 221 T HN 0.650 nan 8.240 nan 0.000 0.539 222 P HA 0.331 nan 4.420 nan 0.000 0.274 222 P C -0.846 176.307 177.300 -0.245 0.000 1.231 222 P CA -0.406 62.417 63.100 -0.462 0.000 0.790 222 P CB 0.802 32.127 31.700 -0.625 0.000 0.951 223 D N -0.763 119.546 120.400 -0.151 0.000 2.781 223 D HA 0.179 4.819 4.640 -0.000 0.000 0.295 223 D C 0.834 177.057 176.300 -0.127 0.000 1.143 223 D CA -0.588 53.322 54.000 -0.150 0.000 1.076 223 D CB 0.087 40.835 40.800 -0.086 0.000 1.444 223 D HN 0.087 nan 8.370 nan 0.000 0.567 224 E N -0.467 119.652 120.200 -0.136 0.000 2.209 224 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 224 E C 1.929 178.523 176.600 -0.009 0.000 0.993 224 E CA 0.607 56.949 56.400 -0.097 0.000 0.819 224 E CB -0.133 29.507 29.700 -0.101 0.000 0.745 224 E HN 0.332 nan 8.360 nan 0.000 0.477 225 V N 0.624 120.540 119.914 0.003 0.000 2.255 225 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 225 V C 2.501 178.645 176.094 0.083 0.000 1.038 225 V CA 1.228 63.550 62.300 0.036 0.000 1.008 225 V CB -0.385 31.452 31.823 0.023 0.000 0.645 225 V HN 0.059 nan 8.190 nan 0.000 0.449 226 V N -1.731 118.237 119.914 0.090 0.000 2.490 226 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 226 V C 0.802 177.060 176.094 0.273 0.000 1.061 226 V CA 1.385 63.772 62.300 0.146 0.000 1.064 226 V CB -0.319 31.573 31.823 0.116 0.000 0.670 226 V HN 0.742 nan 8.190 nan 0.000 0.461 227 W N 1.424 122.719 121.300 -0.007 0.000 2.362 227 W HA 0.444 5.104 4.660 -0.001 0.000 0.286 227 W C -3.315 173.180 176.519 -0.039 0.000 1.036 227 W CA -3.385 53.965 57.345 0.008 0.000 1.236 227 W CB 0.679 30.130 29.460 -0.015 0.000 1.142 227 W HN 0.020 nan 8.180 nan 0.000 0.317 228 P HA 0.278 nan 4.420 nan 0.000 0.262 228 P C 0.868 178.157 177.300 -0.019 0.000 1.199 228 P CA 2.415 65.557 63.100 0.069 0.000 0.763 228 P CB 0.830 32.593 31.700 0.105 0.000 0.790 229 G N 1.870 110.562 108.800 -0.179 0.000 2.339 229 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.209 229 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.209 229 G C 0.997 175.585 174.900 -0.520 0.000 1.015 229 G CA 0.127 45.066 45.100 -0.268 0.000 0.635 229 G HN 0.341 nan 8.290 nan 0.000 0.499 230 V N 1.572 120.979 119.914 -0.845 0.000 2.370 230 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 230 V C 3.027 178.558 176.094 -0.938 0.000 1.068 230 V CA 3.315 64.947 62.300 -1.114 0.000 1.061 230 V CB -1.899 29.244 31.823 -1.133 0.000 0.656 230 V HN 0.944 nan 8.190 nan 0.000 0.455 231 T N -0.768 113.266 114.554 -0.866 0.000 3.023 231 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 231 T C 1.412 175.887 174.700 -0.375 0.000 1.093 231 T CA 1.054 62.573 62.100 -0.969 0.000 1.129 231 T CB -0.398 68.136 68.868 -0.557 0.000 0.899 231 T HN 0.662 nan 8.240 nan 0.000 0.491 232 S N 0.911 116.437 115.700 -0.290 0.000 2.552 232 S HA 0.476 4.945 4.470 -0.000 0.000 0.246 232 S C 0.193 174.718 174.600 -0.124 0.000 1.019 232 S CA -0.732 57.379 58.200 -0.148 0.000 1.045 232 S CB -0.644 62.486 63.200 -0.117 0.000 0.784 232 S HN 0.392 nan 8.310 nan 0.000 0.453 233 M N 1.778 121.295 119.600 -0.137 0.000 2.318 233 M HA 0.329 4.808 4.480 -0.000 0.000 0.347 233 M C -1.837 174.465 176.300 0.003 0.000 1.175 233 M CA -2.393 52.860 55.300 -0.079 0.000 1.075 233 M CB 1.122 33.643 32.600 -0.131 0.000 1.614 233 M HN -0.090 nan 8.290 nan 0.000 0.456 234 P HA -0.207 nan 4.420 nan 0.000 0.218 234 P C 0.157 177.472 177.300 0.024 0.000 1.152 234 P CA 1.554 64.654 63.100 -0.001 0.000 0.857 234 P CB 0.172 31.863 31.700 -0.015 0.000 0.787 235 D N -4.066 116.372 120.400 0.064 0.000 2.431 235 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 235 D C 0.131 176.531 176.300 0.167 0.000 1.130 235 D CA -0.285 53.771 54.000 0.093 0.000 0.834 235 D CB -0.382 40.474 40.800 0.094 0.000 0.985 235 D HN 0.212 nan 8.370 nan 0.000 0.504 236 Y N 2.248 122.555 120.300 0.012 0.000 2.465 236 Y HA 0.138 4.688 4.550 -0.000 0.000 0.331 236 Y C 0.045 175.695 175.900 -0.417 0.000 1.102 236 Y CA 0.130 58.169 58.100 -0.102 0.000 1.358 236 Y CB 0.384 38.777 38.460 -0.111 0.000 1.213 236 Y HN -0.379 nan 8.280 nan 0.000 0.525 237 K N 7.854 127.129 120.400 -1.874 0.000 2.324 237 K HA 0.277 4.597 4.320 -0.000 0.000 0.253 237 K C -2.178 173.535 176.600 -1.479 0.000 0.932 237 K CA -1.920 53.557 56.287 -1.350 0.000 0.799 237 K CB 1.932 33.862 32.500 -0.950 0.000 1.154 237 K HN 0.361 nan 8.250 nan 0.000 0.425 238 P HA -0.185 nan 4.420 nan 0.000 0.221 238 P C 0.824 177.937 177.300 -0.311 0.000 1.145 238 P CA 1.105 63.987 63.100 -0.363 0.000 0.795 238 P CB 0.216 31.817 31.700 -0.166 0.000 0.775 239 S N -2.481 113.019 115.700 -0.333 0.000 2.593 239 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 239 S C 0.589 175.177 174.600 -0.019 0.000 0.966 239 S CA -0.373 57.736 58.200 -0.152 0.000 0.914 239 S CB -1.102 62.043 63.200 -0.091 0.000 0.776 239 S HN -0.171 nan 8.310 nan 0.000 0.523 240 F N 3.773 123.647 119.950 -0.126 0.000 2.612 240 F HA 0.288 4.815 4.527 -0.001 0.000 0.389 240 F C -1.958 173.679 175.800 -0.272 0.000 1.055 240 F CA -2.511 55.448 58.000 -0.070 0.000 1.232 240 F CB -0.851 38.175 39.000 0.043 0.000 1.044 240 F HN 0.100 nan 8.300 nan 0.000 0.560 241 P HA 0.018 nan 4.420 nan 0.000 0.268 241 P C -0.679 176.169 177.300 -0.753 0.000 1.208 241 P CA -0.098 62.565 63.100 -0.729 0.000 0.777 241 P CB 0.524 31.395 31.700 -1.382 0.000 0.875 242 K N 2.163 122.157 120.400 -0.677 0.000 2.347 242 K HA 0.287 4.607 4.320 -0.000 0.000 0.262 242 K C -0.766 175.580 176.600 -0.422 0.000 1.052 242 K CA -0.087 55.959 56.287 -0.401 0.000 0.946 242 K CB 0.149 32.513 32.500 -0.227 0.000 1.220 242 K HN 0.428 nan 8.250 nan 0.000 0.450 243 W N 1.424 122.698 121.300 -0.044 0.000 2.415 243 W HA 0.634 5.293 4.660 -0.001 0.000 0.355 243 W C 0.358 176.881 176.519 0.007 0.000 1.161 243 W CA -1.181 56.160 57.345 -0.006 0.000 1.315 243 W CB 1.256 30.733 29.460 0.029 0.000 1.261 243 W HN 0.410 nan 8.180 nan 0.000 0.636 244 A N 1.592 124.574 122.820 0.270 0.000 2.294 244 A HA 0.537 4.856 4.320 -0.000 0.000 0.330 244 A C -0.084 177.610 177.584 0.183 0.000 1.133 244 A CA -0.856 51.283 52.037 0.170 0.000 0.836 244 A CB 0.764 19.833 19.000 0.114 0.000 1.190 244 A HN 0.638 nan 8.150 nan 0.000 0.492 245 R N 1.546 122.133 120.500 0.146 0.000 2.343 245 R HA 0.071 4.411 4.340 -0.000 0.000 0.326 245 R C -0.248 176.128 176.300 0.127 0.000 1.055 245 R CA 0.028 56.219 56.100 0.151 0.000 0.961 245 R CB 0.007 30.376 30.300 0.114 0.000 0.978 245 R HN 0.832 nan 8.270 nan 0.000 0.443 246 Q N 2.419 122.304 119.800 0.142 0.000 2.310 246 Q HA -0.168 4.172 4.340 -0.000 0.000 0.315 246 Q C -0.424 175.677 176.000 0.169 0.000 1.081 246 Q CA 0.887 56.768 55.803 0.129 0.000 0.981 246 Q CB 0.454 29.256 28.738 0.106 0.000 1.184 246 Q HN 0.551 nan 8.270 nan 0.000 0.389 247 D N 0.764 121.239 120.400 0.124 0.000 2.389 247 D HA -0.030 4.609 4.640 -0.000 0.000 0.247 247 D C -0.050 176.387 176.300 0.229 0.000 1.128 247 D CA -0.068 54.011 54.000 0.132 0.000 0.884 247 D CB 0.463 41.303 40.800 0.066 0.000 1.194 247 D HN 0.328 nan 8.370 nan 0.000 0.441 248 F N 1.839 121.755 119.950 -0.056 0.000 2.604 248 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 248 F C 2.432 178.173 175.800 -0.097 0.000 1.131 248 F CA 0.351 58.295 58.000 -0.092 0.000 1.457 248 F CB -0.514 38.419 39.000 -0.110 0.000 1.095 248 F HN 0.356 nan 8.300 nan 0.000 0.574 249 S N -0.490 115.271 115.700 0.101 0.000 2.423 249 S HA -0.157 4.312 4.470 -0.000 0.000 0.231 249 S C 1.914 176.501 174.600 -0.022 0.000 1.014 249 S CA 1.061 59.274 58.200 0.021 0.000 0.965 249 S CB -0.046 63.167 63.200 0.022 0.000 0.785 249 S HN 0.277 nan 8.310 nan 0.000 0.495 250 K N 0.365 120.754 120.400 -0.017 0.000 2.284 250 K HA 0.201 4.521 4.320 -0.000 0.000 0.198 250 K C 1.752 178.287 176.600 -0.108 0.000 1.048 250 K CA 0.220 56.479 56.287 -0.048 0.000 0.987 250 K CB 0.085 32.573 32.500 -0.021 0.000 0.800 250 K HN 0.098 nan 8.250 nan 0.000 0.486 251 V N 0.567 120.386 119.914 -0.158 0.000 2.346 251 V HA -0.075 4.045 4.120 -0.000 0.000 0.244 251 V C 0.944 176.836 176.094 -0.338 0.000 1.037 251 V CA 1.076 63.196 62.300 -0.299 0.000 1.029 251 V CB 0.042 31.556 31.823 -0.514 0.000 0.663 251 V HN 0.126 nan 8.190 nan 0.000 0.454 252 V N -2.658 117.057 119.914 -0.331 0.000 2.271 252 V HA 0.419 4.539 4.120 -0.000 0.000 0.259 252 V C -1.931 174.052 176.094 -0.185 0.000 1.030 252 V CA -1.610 60.508 62.300 -0.303 0.000 0.957 252 V CB 0.350 31.922 31.823 -0.420 0.000 1.186 252 V HN 0.210 nan 8.190 nan 0.000 0.471 253 P HA -0.032 nan 4.420 nan 0.000 0.215 253 P C -1.255 176.006 177.300 -0.066 0.000 1.157 253 P CA 1.894 64.943 63.100 -0.086 0.000 0.874 253 P CB -0.961 30.694 31.700 -0.075 0.000 0.790 254 P HA -0.032 nan 4.420 nan 0.000 0.231 254 P C 0.138 177.425 177.300 -0.021 0.000 1.158 254 P CA 0.584 63.660 63.100 -0.039 0.000 0.763 254 P CB -0.154 31.523 31.700 -0.038 0.000 0.805 255 L N 1.201 122.393 121.223 -0.051 0.000 2.326 255 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 255 L C 0.599 177.476 176.870 0.011 0.000 1.092 255 L CA -0.744 54.078 54.840 -0.030 0.000 0.810 255 L CB 0.258 42.231 42.059 -0.144 0.000 1.153 255 L HN -0.070 nan 8.230 nan 0.000 0.439 256 D N 1.563 122.007 120.400 0.073 0.000 2.414 256 D HA 0.054 4.694 4.640 -0.000 0.000 0.259 256 D C 0.589 176.934 176.300 0.074 0.000 1.269 256 D CA -0.105 53.942 54.000 0.078 0.000 1.028 256 D CB 0.545 41.410 40.800 0.109 0.000 1.093 256 D HN 0.500 nan 8.370 nan 0.000 0.545 257 E N -0.935 119.309 120.200 0.073 0.000 2.208 257 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 257 E C 1.146 177.804 176.600 0.097 0.000 0.988 257 E CA 0.885 57.323 56.400 0.064 0.000 0.828 257 E CB -0.102 29.628 29.700 0.050 0.000 0.763 257 E HN 0.388 nan 8.360 nan 0.000 0.478 258 D N -0.317 120.178 120.400 0.159 0.000 2.123 258 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 258 D C 2.022 178.416 176.300 0.158 0.000 0.976 258 D CA 1.378 55.537 54.000 0.266 0.000 0.831 258 D CB -0.481 40.524 40.800 0.342 0.000 0.974 258 D HN 0.293 nan 8.370 nan 0.000 0.469 259 G N 0.701 109.502 108.800 0.002 0.000 2.418 259 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 259 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 259 G C 1.727 176.453 174.900 -0.289 0.000 1.158 259 G CA 0.303 45.081 45.100 -0.537 0.000 0.771 259 G HN 0.209 nan 8.290 nan 0.000 0.545 260 R N 0.260 120.696 120.500 -0.107 0.000 2.105 260 R HA -0.071 4.268 4.340 -0.000 0.000 0.239 260 R C 2.910 179.223 176.300 0.021 0.000 1.135 260 R CA 1.449 57.551 56.100 0.004 0.000 0.967 260 R CB -0.389 29.950 30.300 0.065 0.000 0.861 260 R HN 0.442 nan 8.270 nan 0.000 0.442 261 S N 0.815 116.519 115.700 0.006 0.000 2.368 261 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 261 S C 1.906 176.485 174.600 -0.034 0.000 1.029 261 S CA 0.823 59.044 58.200 0.036 0.000 0.988 261 S CB -0.079 63.228 63.200 0.178 0.000 0.838 261 S HN 0.238 nan 8.310 nan 0.000 0.462 262 L N 1.375 122.439 121.223 -0.264 0.000 2.027 262 L HA 0.157 4.497 4.340 -0.000 0.000 0.206 262 L C 2.185 178.985 176.870 -0.116 0.000 1.074 262 L CA 1.706 56.270 54.840 -0.461 0.000 0.745 262 L CB -1.006 40.559 42.059 -0.824 0.000 0.898 262 L HN 0.439 nan 8.230 nan 0.000 0.433 263 L N -0.300 120.894 121.223 -0.049 0.000 2.042 263 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 263 L C 2.713 179.647 176.870 0.106 0.000 1.076 263 L CA 2.269 57.112 54.840 0.005 0.000 0.749 263 L CB -0.945 40.983 42.059 -0.220 0.000 0.893 263 L HN 0.629 nan 8.230 nan 0.000 0.432 264 S N -1.784 113.992 115.700 0.127 0.000 2.423 264 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 264 S C 1.827 176.443 174.600 0.026 0.000 1.014 264 S CA 1.045 59.246 58.200 0.003 0.000 0.965 264 S CB -0.547 62.429 63.200 -0.373 0.000 0.785 264 S HN 0.693 nan 8.310 nan 0.000 0.495 265 Q N 0.287 120.116 119.800 0.048 0.000 2.245 265 Q HA 0.242 4.582 4.340 -0.000 0.000 0.201 265 Q C 2.071 178.133 176.000 0.103 0.000 0.955 265 Q CA 0.954 56.817 55.803 0.099 0.000 0.870 265 Q CB -0.315 28.470 28.738 0.079 0.000 0.945 265 Q HN 0.603 nan 8.270 nan 0.000 0.461 266 M N -0.078 119.561 119.600 0.065 0.000 2.394 266 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 266 M C 0.863 177.175 176.300 0.021 0.000 1.073 266 M CA 1.070 56.405 55.300 0.059 0.000 1.111 266 M CB 0.368 32.994 32.600 0.043 0.000 1.401 266 M HN 0.128 nan 8.290 nan 0.000 0.448 267 L N -1.165 120.043 121.223 -0.025 0.000 3.017 267 L HA 0.214 4.554 4.340 -0.000 0.000 0.255 267 L C 0.410 177.323 176.870 0.071 0.000 1.247 267 L CA -0.453 54.282 54.840 -0.175 0.000 1.038 267 L CB -0.384 41.435 42.059 -0.400 0.000 1.380 267 L HN 0.173 nan 8.230 nan 0.000 0.548 268 H N -0.010 119.096 119.070 0.059 0.000 3.070 268 H HA -0.067 4.489 4.556 -0.000 0.000 0.313 268 H C 0.515 175.873 175.328 0.050 0.000 0.997 268 H CA 0.845 56.916 56.048 0.038 0.000 1.438 268 H CB 0.850 30.627 29.762 0.025 0.000 1.455 268 H HN 0.141 nan 8.280 nan 0.000 0.575 269 Y N 1.717 121.955 120.300 -0.105 0.000 2.207 269 Y HA -0.202 4.347 4.550 -0.001 0.000 0.287 269 Y C 1.378 176.744 175.900 -0.891 0.000 1.156 269 Y CA 1.491 59.385 58.100 -0.344 0.000 1.182 269 Y CB 0.026 38.366 38.460 -0.200 0.000 0.979 269 Y HN 0.577 nan 8.280 nan 0.000 0.521 270 D N 0.426 120.643 120.400 -0.305 0.000 2.339 270 D HA 0.080 4.719 4.640 -0.000 0.000 0.241 270 D C -1.979 174.189 176.300 -0.221 0.000 1.183 270 D CA -2.515 51.151 54.000 -0.557 0.000 0.859 270 D CB 1.342 42.093 40.800 -0.083 0.000 1.067 270 D HN -0.015 nan 8.370 nan 0.000 0.484 271 P HA -0.116 nan 4.420 nan 0.000 0.218 271 P C 0.901 178.181 177.300 -0.033 0.000 1.148 271 P CA 0.779 63.831 63.100 -0.081 0.000 0.822 271 P CB 0.311 31.991 31.700 -0.033 0.000 0.784 272 N N -0.307 118.381 118.700 -0.019 0.000 2.381 272 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 272 N C 1.258 176.736 175.510 -0.053 0.000 1.025 272 N CA 1.002 54.046 53.050 -0.010 0.000 0.888 272 N CB -0.103 38.401 38.487 0.028 0.000 0.965 272 N HN 0.223 nan 8.380 nan 0.000 0.438 273 K N 0.593 120.923 120.400 -0.116 0.000 2.354 273 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 273 K C 0.821 177.244 176.600 -0.295 0.000 1.045 273 K CA -0.161 55.955 56.287 -0.285 0.000 1.026 273 K CB 0.513 32.644 32.500 -0.615 0.000 0.866 273 K HN 0.135 nan 8.250 nan 0.000 0.530 274 R N 1.709 122.139 120.500 -0.116 0.000 2.590 274 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 274 R C 0.085 176.392 176.300 0.011 0.000 1.061 274 R CA -0.114 55.994 56.100 0.014 0.000 1.081 274 R CB 0.227 30.593 30.300 0.110 0.000 0.984 274 R HN 0.042 nan 8.270 nan 0.000 0.448 275 I N 3.224 123.820 120.570 0.043 0.000 2.752 275 I HA -0.081 4.088 4.170 -0.000 0.000 0.287 275 I C 0.362 176.530 176.117 0.084 0.000 1.188 275 I CA 0.504 61.840 61.300 0.060 0.000 1.427 275 I CB 0.785 38.837 38.000 0.086 0.000 1.365 275 I HN 0.842 nan 8.210 nan 0.000 0.585 276 S N 5.778 121.529 115.700 0.086 0.000 2.614 276 S HA 0.372 4.841 4.470 -0.000 0.000 0.265 276 S C 1.029 175.705 174.600 0.126 0.000 1.303 276 S CA -0.148 58.118 58.200 0.109 0.000 1.000 276 S CB 1.685 64.943 63.200 0.097 0.000 0.935 276 S HN 0.799 nan 8.310 nan 0.000 0.551 277 A N 1.822 124.729 122.820 0.146 0.000 1.902 277 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 277 A C 2.217 179.851 177.584 0.085 0.000 1.181 277 A CA 1.602 53.700 52.037 0.101 0.000 0.623 277 A CB -0.960 18.078 19.000 0.064 0.000 0.818 277 A HN 0.935 nan 8.150 nan 0.000 0.443 278 K N -0.513 119.943 120.400 0.093 0.000 2.034 278 K HA -0.211 4.108 4.320 -0.000 0.000 0.214 278 K C 2.279 178.941 176.600 0.103 0.000 1.051 278 K CA 1.519 57.857 56.287 0.084 0.000 0.931 278 K CB -0.339 32.212 32.500 0.085 0.000 0.715 278 K HN 0.446 nan 8.250 nan 0.000 0.446 279 A N 0.804 123.693 122.820 0.115 0.000 1.902 279 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 279 A C 2.266 179.968 177.584 0.198 0.000 1.181 279 A CA 1.854 53.974 52.037 0.138 0.000 0.623 279 A CB -0.690 18.381 19.000 0.118 0.000 0.818 279 A HN 0.434 nan 8.150 nan 0.000 0.443 280 A N -0.420 122.522 122.820 0.203 0.000 2.024 280 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 280 A C 2.065 179.911 177.584 0.438 0.000 1.164 280 A CA 1.422 53.636 52.037 0.295 0.000 0.643 280 A CB -0.541 18.599 19.000 0.233 0.000 0.806 280 A HN 0.485 nan 8.150 nan 0.000 0.451 281 L N -1.136 120.252 121.223 0.275 0.000 2.291 281 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 281 L C 2.750 179.843 176.870 0.372 0.000 1.120 281 L CA 0.664 55.657 54.840 0.255 0.000 0.799 281 L CB -0.295 41.803 42.059 0.065 0.000 0.925 281 L HN 0.416 nan 8.230 nan 0.000 0.446 282 A N -1.888 121.113 122.820 0.301 0.000 2.209 282 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 282 A C 1.018 178.781 177.584 0.299 0.000 1.158 282 A CA 0.180 52.372 52.037 0.259 0.000 0.742 282 A CB -0.735 18.367 19.000 0.171 0.000 0.790 282 A HN 0.315 nan 8.150 nan 0.000 0.472 283 H N 0.730 120.000 119.070 0.335 0.000 2.848 283 H HA 0.084 4.640 4.556 -0.000 0.000 0.341 283 H C -1.545 173.905 175.328 0.202 0.000 1.060 283 H CA -1.101 55.101 56.048 0.256 0.000 1.444 283 H CB 1.225 31.136 29.762 0.248 0.000 1.446 283 H HN 0.093 nan 8.280 nan 0.000 0.583 284 P HA -0.183 nan 4.420 nan 0.000 0.223 284 P C 1.487 178.832 177.300 0.074 0.000 1.144 284 P CA 0.682 63.759 63.100 -0.038 0.000 0.783 284 P CB -0.236 31.381 31.700 -0.138 0.000 0.771 285 F N 0.488 120.501 119.950 0.105 0.000 2.192 285 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 285 F C 1.391 176.994 175.800 -0.328 0.000 1.079 285 F CA 1.387 59.301 58.000 -0.143 0.000 1.303 285 F CB -0.728 38.069 39.000 -0.339 0.000 1.024 285 F HN -0.235 nan 8.300 nan 0.000 0.494 286 F N 0.051 120.002 119.950 0.002 0.000 2.692 286 F HA 0.135 4.662 4.527 -0.000 0.000 0.303 286 F C 2.042 177.660 175.800 -0.303 0.000 1.114 286 F CA 0.058 57.895 58.000 -0.272 0.000 1.361 286 F CB -0.960 37.882 39.000 -0.263 0.000 1.063 286 F HN -0.002 nan 8.300 nan 0.000 0.550 287 Q N 0.664 120.406 119.800 -0.096 0.000 2.079 287 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 287 Q C 1.194 177.124 176.000 -0.116 0.000 0.974 287 Q CA 1.665 57.420 55.803 -0.079 0.000 0.840 287 Q CB 0.030 28.736 28.738 -0.054 0.000 0.898 287 Q HN 0.373 nan 8.270 nan 0.000 0.430 288 D N -0.702 119.604 120.400 -0.157 0.000 2.491 288 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 288 D C -0.183 176.014 176.300 -0.172 0.000 1.183 288 D CA -0.197 53.717 54.000 -0.144 0.000 0.827 288 D CB -0.114 40.610 40.800 -0.127 0.000 0.989 288 D HN 0.001 nan 8.370 nan 0.000 0.494 289 V N 1.821 121.605 119.914 -0.217 0.000 2.599 289 V HA 0.213 4.333 4.120 -0.000 0.000 0.300 289 V C 0.536 176.539 176.094 -0.151 0.000 1.034 289 V CA 0.659 62.827 62.300 -0.220 0.000 1.115 289 V CB 0.626 32.218 31.823 -0.384 0.000 0.934 289 V HN 0.562 nan 8.190 nan 0.000 0.485 290 T N 3.409 117.904 114.554 -0.099 0.000 2.718 290 T HA 0.493 4.843 4.350 -0.000 0.000 0.267 290 T C -0.259 174.427 174.700 -0.023 0.000 0.957 290 T CA -0.797 61.270 62.100 -0.055 0.000 1.025 290 T CB 1.431 70.269 68.868 -0.050 0.000 1.355 290 T HN 0.549 nan 8.240 nan 0.000 0.572 291 K N 2.005 122.399 120.400 -0.010 0.000 2.762 291 K HA 0.384 4.704 4.320 -0.000 0.000 0.180 291 K C -2.611 173.983 176.600 -0.010 0.000 1.067 291 K CA -1.761 54.529 56.287 0.006 0.000 0.973 291 K CB 0.257 32.773 32.500 0.027 0.000 1.290 291 K HN 0.416 nan 8.250 nan 0.000 0.604 292 P HA -0.018 nan 4.420 nan 0.000 0.272 292 P C -0.524 176.760 177.300 -0.026 0.000 1.223 292 P CA -0.605 62.474 63.100 -0.034 0.000 0.784 292 P CB 0.877 32.545 31.700 -0.053 0.000 0.923 293 V N 0.337 120.250 119.914 -0.002 0.000 2.539 293 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 293 V C -2.343 173.779 176.094 0.047 0.000 1.045 293 V CA -2.205 60.106 62.300 0.019 0.000 0.945 293 V CB 0.820 32.657 31.823 0.024 0.000 0.993 293 V HN 0.450 nan 8.190 nan 0.000 0.464 294 P HA 0.172 nan 4.420 nan 0.000 0.275 294 P C -0.891 176.549 177.300 0.233 0.000 1.227 294 P CA 0.039 63.224 63.100 0.140 0.000 0.781 294 P CB 0.317 31.914 31.700 -0.171 0.000 0.906 295 H N 3.187 122.373 119.070 0.194 0.000 3.157 295 H HA 0.202 4.758 4.556 -0.000 0.000 0.260 295 H C -0.004 175.473 175.328 0.248 0.000 1.232 295 H CA -0.150 55.998 56.048 0.166 0.000 1.488 295 H CB -0.700 29.138 29.762 0.126 0.000 1.548 295 H HN 0.113 nan 8.280 nan 0.000 0.487 296 L N 0.000 121.330 121.223 0.178 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.931 54.840 0.152 0.000 0.813 296 L CB 0.000 42.162 42.059 0.172 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502