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 1gy3_1_C 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 AFGVPVRTYX 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 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.397 55.300 0.162 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 E N 1.494 121.730 120.200 0.061 0.000 2.106 2 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 2 E C 0.746 177.325 176.600 -0.036 0.000 0.984 2 E CA 1.309 57.713 56.400 0.007 0.000 0.806 2 E CB 0.310 30.006 29.700 -0.006 0.000 0.750 2 E HN 0.424 nan 8.360 nan 0.000 0.458 3 N N 0.022 118.655 118.700 -0.112 0.000 2.313 3 N HA 0.068 4.808 4.740 -0.000 0.000 0.207 3 N C -1.064 174.221 175.510 -0.374 0.000 1.141 3 N CA 0.253 53.151 53.050 -0.253 0.000 0.830 3 N CB 0.197 38.471 38.487 -0.356 0.000 1.008 3 N HN 0.052 nan 8.380 nan 0.000 0.481 4 F N 0.756 120.659 119.950 -0.079 0.000 2.444 4 F HA 0.295 4.822 4.527 -0.000 0.000 0.342 4 F C 0.553 176.295 175.800 -0.096 0.000 1.121 4 F CA -1.039 56.907 58.000 -0.090 0.000 0.997 4 F CB 1.585 40.512 39.000 -0.121 0.000 1.130 4 F HN -0.245 nan 8.300 nan 0.000 0.454 5 Q N 4.191 124.044 119.800 0.088 0.000 2.314 5 Q HA 0.292 4.631 4.340 -0.000 0.000 0.259 5 Q C -0.828 175.178 176.000 0.010 0.000 0.951 5 Q CA -0.550 55.265 55.803 0.019 0.000 0.909 5 Q CB 0.913 29.646 28.738 -0.008 0.000 1.236 5 Q HN 0.462 nan 8.270 nan 0.000 0.444 6 K N 2.696 123.070 120.400 -0.044 0.000 2.412 6 K HA 0.119 4.439 4.320 -0.000 0.000 0.281 6 K C 0.118 176.703 176.600 -0.025 0.000 1.027 6 K CA -0.204 56.040 56.287 -0.071 0.000 0.989 6 K CB 1.107 33.471 32.500 -0.227 0.000 0.935 6 K HN 0.459 nan 8.250 nan 0.000 0.475 7 V N 2.120 122.042 119.914 0.013 0.000 2.602 7 V HA -0.041 4.078 4.120 -0.000 0.000 0.235 7 V C -0.124 176.003 176.094 0.054 0.000 1.087 7 V CA 0.860 63.169 62.300 0.015 0.000 1.117 7 V CB -0.005 31.809 31.823 -0.015 0.000 0.820 7 V HN 0.984 nan 8.190 nan 0.000 0.490 8 E N -1.127 119.139 120.200 0.111 0.000 2.431 8 E HA 0.311 4.661 4.350 -0.000 0.000 0.287 8 E C -1.105 175.612 176.600 0.196 0.000 1.032 8 E CA -0.782 55.704 56.400 0.144 0.000 0.839 8 E CB 1.143 30.895 29.700 0.087 0.000 1.218 8 E HN 0.002 nan 8.360 nan 0.000 0.424 9 K N 2.522 123.041 120.400 0.198 0.000 2.451 9 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 9 K C 0.478 177.100 176.600 0.037 0.000 1.020 9 K CA 0.351 56.674 56.287 0.061 0.000 1.008 9 K CB 0.419 32.888 32.500 -0.052 0.000 0.917 9 K HN 0.659 nan 8.250 nan 0.000 0.478 10 I N 0.198 120.778 120.570 0.017 0.000 3.300 10 I HA 0.247 4.417 4.170 -0.000 0.000 0.279 10 I C 1.076 177.180 176.117 -0.021 0.000 1.172 10 I CA -0.215 61.103 61.300 0.030 0.000 1.431 10 I CB 0.280 38.327 38.000 0.079 0.000 1.240 10 I HN 0.555 nan 8.210 nan 0.000 0.453 11 G N 0.547 109.315 108.800 -0.053 0.000 3.021 11 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 11 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 11 G C -1.537 173.308 174.900 -0.091 0.000 1.291 11 G CA -0.250 44.812 45.100 -0.064 0.000 0.834 11 G HN 0.145 nan 8.290 nan 0.000 0.564 12 E N -0.558 119.597 120.200 -0.075 0.000 2.646 12 E HA 0.435 4.785 4.350 -0.000 0.000 0.336 12 E C 0.008 176.581 176.600 -0.045 0.000 1.027 12 E CA -0.545 55.809 56.400 -0.077 0.000 0.765 12 E CB 0.599 30.254 29.700 -0.075 0.000 1.545 12 E HN 0.778 nan 8.360 nan 0.000 0.382 13 G N 1.123 109.907 108.800 -0.026 0.000 2.572 13 G HA2 0.140 4.100 3.960 -0.000 0.000 0.261 13 G HA3 0.140 4.100 3.960 -0.000 0.000 0.261 13 G C 1.187 176.112 174.900 0.042 0.000 1.197 13 G CA 0.253 45.360 45.100 0.013 0.000 0.870 13 G HN 0.532 nan 8.290 nan 0.000 0.548 14 T N -0.735 113.868 114.554 0.082 0.000 2.620 14 T HA -0.324 4.026 4.350 -0.000 0.000 0.267 14 T C 1.720 176.410 174.700 -0.016 0.000 1.044 14 T CA 1.970 64.094 62.100 0.041 0.000 1.161 14 T CB -0.513 68.424 68.868 0.116 0.000 0.862 14 T HN 0.421 nan 8.240 nan 0.000 0.438 15 Y N 2.763 123.049 120.300 -0.024 0.000 2.529 15 Y HA 0.489 5.038 4.550 -0.000 0.000 0.290 15 Y C 1.642 177.525 175.900 -0.029 0.000 1.177 15 Y CA -0.072 58.014 58.100 -0.023 0.000 1.305 15 Y CB -0.217 38.230 38.460 -0.021 0.000 1.047 15 Y HN 0.745 nan 8.280 nan 0.000 0.522 16 G N -1.541 107.307 108.800 0.081 0.000 2.341 16 G HA2 0.237 4.197 3.960 -0.000 0.000 0.293 16 G HA3 0.237 4.197 3.960 -0.000 0.000 0.293 16 G C -1.292 173.603 174.900 -0.007 0.000 1.298 16 G CA -0.841 44.276 45.100 0.028 0.000 0.868 16 G HN -0.133 nan 8.290 nan 0.000 0.540 17 V N -1.011 118.877 119.914 -0.042 0.000 3.503 17 V HA 0.524 4.644 4.120 -0.000 0.000 0.300 17 V C 0.529 176.529 176.094 -0.156 0.000 1.099 17 V CA -0.239 61.959 62.300 -0.171 0.000 1.117 17 V CB 1.355 32.983 31.823 -0.324 0.000 1.122 17 V HN 0.995 nan 8.190 nan 0.000 0.476 18 V N 1.558 121.298 119.914 -0.289 0.000 2.555 18 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 18 V C -1.286 174.720 176.094 -0.147 0.000 1.020 18 V CA -0.529 61.699 62.300 -0.121 0.000 0.883 18 V CB 0.976 32.769 31.823 -0.049 0.000 1.030 18 V HN 0.703 nan 8.190 nan 0.000 0.448 19 Y N 2.714 123.068 120.300 0.089 0.000 2.352 19 Y HA 0.507 5.056 4.550 -0.000 0.000 0.326 19 Y C 0.527 176.476 175.900 0.082 0.000 1.166 19 Y CA -0.481 57.662 58.100 0.072 0.000 1.182 19 Y CB 1.484 39.974 38.460 0.050 0.000 1.216 19 Y HN 0.467 nan 8.280 nan 0.000 0.474 20 K N 2.139 122.694 120.400 0.258 0.000 2.143 20 K HA 0.827 5.146 4.320 -0.000 0.000 0.272 20 K C -1.243 175.417 176.600 0.101 0.000 1.001 20 K CA -0.341 56.059 56.287 0.188 0.000 0.915 20 K CB 0.799 33.400 32.500 0.168 0.000 1.047 20 K HN 0.814 nan 8.250 nan 0.000 0.458 21 A N 3.371 126.228 122.820 0.060 0.000 2.612 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.293 21 A C -1.622 176.014 177.584 0.086 0.000 1.075 21 A CA -1.128 50.946 52.037 0.062 0.000 0.680 21 A CB 1.247 20.288 19.000 0.069 0.000 1.279 21 A HN 0.941 nan 8.150 nan 0.000 0.411 22 R N 1.208 121.764 120.500 0.092 0.000 2.740 22 R HA 0.564 4.904 4.340 -0.000 0.000 0.282 22 R C -0.977 175.367 176.300 0.074 0.000 0.969 22 R CA -0.821 55.319 56.100 0.068 0.000 0.918 22 R CB 1.397 31.691 30.300 -0.010 0.000 1.175 22 R HN 0.587 nan 8.270 nan 0.000 0.464 23 N N 2.225 120.925 118.700 -0.001 0.000 2.405 23 N HA 0.011 4.751 4.740 -0.000 0.000 0.260 23 N C -0.024 175.394 175.510 -0.154 0.000 1.152 23 N CA 0.047 52.978 53.050 -0.199 0.000 0.948 23 N CB 1.054 39.426 38.487 -0.191 0.000 1.111 23 N HN 0.650 nan 8.380 nan 0.000 0.485 24 K N 3.063 123.358 120.400 -0.174 0.000 2.360 24 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 24 K C 1.309 177.846 176.600 -0.105 0.000 1.046 24 K CA 0.887 57.106 56.287 -0.113 0.000 0.945 24 K CB 0.410 32.848 32.500 -0.103 0.000 0.750 24 K HN 0.527 nan 8.250 nan 0.000 0.464 25 L N -0.177 120.966 121.223 -0.134 0.000 2.269 25 L HA -0.041 4.299 4.340 -0.000 0.000 0.200 25 L C 2.414 179.236 176.870 -0.080 0.000 1.069 25 L CA 1.092 55.870 54.840 -0.102 0.000 0.804 25 L CB -0.134 41.856 42.059 -0.116 0.000 0.987 25 L HN 0.207 nan 8.230 nan 0.000 0.468 26 T N -4.345 110.157 114.554 -0.087 0.000 3.022 26 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 26 T C 1.447 176.121 174.700 -0.043 0.000 1.060 26 T CA 0.506 62.572 62.100 -0.058 0.000 1.013 26 T CB 0.740 69.575 68.868 -0.055 0.000 0.982 26 T HN 0.394 nan 8.240 nan 0.000 0.508 27 G N 1.586 110.356 108.800 -0.050 0.000 2.159 27 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 27 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 27 G C -0.175 174.713 174.900 -0.019 0.000 0.977 27 G CA 0.252 45.331 45.100 -0.034 0.000 0.652 27 G HN 0.883 nan 8.290 nan 0.000 0.531 28 E N 0.406 120.600 120.200 -0.011 0.000 2.344 28 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 28 E C 0.251 176.875 176.600 0.039 0.000 1.021 28 E CA -0.514 55.900 56.400 0.023 0.000 0.887 28 E CB 0.765 30.489 29.700 0.041 0.000 0.997 28 E HN 0.105 nan 8.360 nan 0.000 0.429 29 V N 6.153 126.082 119.914 0.026 0.000 2.461 29 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 29 V C 0.359 176.499 176.094 0.077 0.000 1.047 29 V CA -0.160 62.127 62.300 -0.021 0.000 0.955 29 V CB 0.810 32.538 31.823 -0.158 0.000 0.988 29 V HN 0.570 nan 8.190 nan 0.000 0.471 30 V N 2.577 122.559 119.914 0.113 0.000 3.156 30 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 30 V C -0.254 175.998 176.094 0.265 0.000 1.208 30 V CA -1.002 61.431 62.300 0.222 0.000 1.063 30 V CB 2.114 34.070 31.823 0.222 0.000 1.098 30 V HN 0.957 nan 8.190 nan 0.000 0.452 31 A N 1.711 124.719 122.820 0.312 0.000 2.311 31 A HA 0.820 5.140 4.320 -0.000 0.000 0.306 31 A C -0.707 177.036 177.584 0.265 0.000 1.189 31 A CA -0.584 51.638 52.037 0.310 0.000 0.791 31 A CB 0.433 19.605 19.000 0.286 0.000 1.172 31 A HN 0.897 nan 8.150 nan 0.000 0.481 32 L N 1.818 123.155 121.223 0.189 0.000 2.312 32 L HA 0.489 4.828 4.340 -0.000 0.000 0.281 32 L C 0.331 177.368 176.870 0.277 0.000 1.070 32 L CA -0.406 54.540 54.840 0.176 0.000 0.805 32 L CB 1.513 43.599 42.059 0.044 0.000 1.174 32 L HN 0.707 nan 8.230 nan 0.000 0.434 33 K N 3.845 124.449 120.400 0.339 0.000 2.483 33 K HA 0.277 4.597 4.320 -0.000 0.000 0.256 33 K C -0.687 176.054 176.600 0.234 0.000 0.961 33 K CA -0.621 55.831 56.287 0.275 0.000 0.873 33 K CB 1.275 33.988 32.500 0.354 0.000 1.107 33 K HN 0.379 nan 8.250 nan 0.000 0.432 34 K N 4.291 124.795 120.400 0.172 0.000 2.126 34 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 34 K C -0.770 175.802 176.600 -0.046 0.000 1.007 34 K CA -0.400 55.868 56.287 -0.032 0.000 0.928 34 K CB 0.692 33.214 32.500 0.036 0.000 1.013 34 K HN 0.576 nan 8.250 nan 0.000 0.473 35 I N 3.374 123.863 120.570 -0.135 0.000 2.548 35 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 35 I C -0.526 175.565 176.117 -0.044 0.000 1.103 35 I CA -0.719 60.562 61.300 -0.033 0.000 1.049 35 I CB 2.097 40.072 38.000 -0.041 0.000 1.232 35 I HN 0.530 nan 8.210 nan 0.000 0.429 36 R N 5.963 126.477 120.500 0.024 0.000 2.220 36 R HA 0.381 4.721 4.340 -0.000 0.000 0.340 36 R C 0.755 177.082 176.300 0.045 0.000 1.076 36 R CA -0.246 55.863 56.100 0.015 0.000 0.920 36 R CB 0.923 31.232 30.300 0.015 0.000 1.062 36 R HN 0.649 nan 8.270 nan 0.000 0.469 37 L N 1.792 123.036 121.223 0.035 0.000 2.102 37 L HA -0.086 4.254 4.340 -0.000 0.000 0.202 37 L C 0.446 177.345 176.870 0.047 0.000 1.076 37 L CA 0.568 55.441 54.840 0.055 0.000 0.761 37 L CB -0.329 41.774 42.059 0.074 0.000 0.921 37 L HN 0.660 nan 8.230 nan 0.000 0.444 38 D N -1.024 119.397 120.400 0.035 0.000 4.703 38 D HA -0.200 4.439 4.640 -0.000 0.000 0.135 38 D C 0.181 176.498 176.300 0.029 0.000 0.688 38 D CA 1.565 55.581 54.000 0.027 0.000 1.130 38 D CB -0.741 40.072 40.800 0.022 0.000 0.647 38 D HN 0.325 nan 8.370 nan 0.000 0.576 39 T N -0.450 114.121 114.554 0.028 0.000 3.110 39 T HA 0.224 4.573 4.350 -0.000 0.000 0.349 39 T C -1.560 173.153 174.700 0.020 0.000 1.756 39 T CA 0.006 62.121 62.100 0.025 0.000 1.010 39 T CB 0.703 69.583 68.868 0.020 0.000 1.937 39 T HN 0.499 nan 8.240 nan 0.000 0.530 40 E N -0.205 120.007 120.200 0.019 0.000 2.360 40 E HA -0.204 4.146 4.350 -0.000 0.000 0.238 40 E C 0.496 177.107 176.600 0.017 0.000 1.186 40 E CA 1.905 58.315 56.400 0.016 0.000 0.719 40 E CB -1.983 27.725 29.700 0.013 0.000 1.236 40 E HN 0.756 nan 8.360 nan 0.000 0.386 41 T N -0.968 113.600 114.554 0.022 0.000 2.232 41 T HA 0.234 4.583 4.350 -0.000 0.000 0.164 41 T C 0.823 175.541 174.700 0.029 0.000 0.764 41 T CA -0.356 61.758 62.100 0.024 0.000 0.938 41 T CB 0.502 69.386 68.868 0.027 0.000 2.863 41 T HN -0.055 nan 8.240 nan 0.000 0.384 42 E N 0.205 120.428 120.200 0.038 0.000 2.676 42 E HA 0.403 4.753 4.350 -0.000 0.000 0.225 42 E C 0.859 177.486 176.600 0.045 0.000 0.944 42 E CA 0.619 57.044 56.400 0.041 0.000 1.156 42 E CB 1.239 30.967 29.700 0.047 0.000 1.117 42 E HN 0.781 nan 8.360 nan 0.000 0.523 43 G N 0.986 109.816 108.800 0.049 0.000 2.520 43 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 43 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 43 G C -0.272 174.664 174.900 0.059 0.000 1.161 43 G CA -0.191 44.943 45.100 0.057 0.000 0.946 43 G HN 0.057 nan 8.290 nan 0.000 0.565 44 V N 4.000 123.942 119.914 0.047 0.000 2.385 44 V HA 0.449 4.569 4.120 -0.000 0.000 0.269 44 V C -1.364 174.727 176.094 -0.005 0.000 1.043 44 V CA -0.668 61.636 62.300 0.006 0.000 0.906 44 V CB 0.961 32.760 31.823 -0.040 0.000 0.995 44 V HN 0.603 nan 8.190 nan 0.000 0.467 45 P HA -0.022 nan 4.420 nan 0.000 0.267 45 P C 1.054 178.304 177.300 -0.082 0.000 1.195 45 P CA 0.351 63.440 63.100 -0.018 0.000 0.773 45 P CB 0.587 32.239 31.700 -0.080 0.000 0.837 46 S N 1.049 116.715 115.700 -0.057 0.000 2.355 46 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 46 S C 2.033 176.572 174.600 -0.102 0.000 1.031 46 S CA 2.034 60.200 58.200 -0.056 0.000 0.993 46 S CB -1.154 62.036 63.200 -0.017 0.000 0.859 46 S HN 0.644 nan 8.310 nan 0.000 0.453 47 T N 1.064 115.518 114.554 -0.166 0.000 2.653 47 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 47 T C 1.820 176.403 174.700 -0.195 0.000 1.035 47 T CA 2.253 64.231 62.100 -0.203 0.000 1.154 47 T CB -0.960 67.689 68.868 -0.365 0.000 0.862 47 T HN 0.575 nan 8.240 nan 0.000 0.441 48 A N 0.510 123.179 122.820 -0.253 0.000 1.873 48 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 48 A C 2.402 179.913 177.584 -0.121 0.000 1.186 48 A CA 1.472 53.399 52.037 -0.183 0.000 0.616 48 A CB -0.803 18.078 19.000 -0.199 0.000 0.823 48 A HN 0.634 nan 8.150 nan 0.000 0.442 49 I N -0.733 119.773 120.570 -0.106 0.000 2.208 49 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 49 I C 2.765 178.849 176.117 -0.055 0.000 1.097 49 I CA 1.622 62.878 61.300 -0.074 0.000 1.363 49 I CB -0.172 37.797 38.000 -0.052 0.000 1.051 49 I HN 0.296 nan 8.210 nan 0.000 0.413 50 R N -0.055 120.415 120.500 -0.050 0.000 2.127 50 R HA -0.115 4.225 4.340 -0.000 0.000 0.217 50 R C 2.148 178.443 176.300 -0.010 0.000 1.074 50 R CA 0.840 56.924 56.100 -0.027 0.000 0.991 50 R CB -0.264 30.025 30.300 -0.019 0.000 0.895 50 R HN 0.350 nan 8.270 nan 0.000 0.450 51 E N 1.157 121.351 120.200 -0.010 0.000 2.160 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 51 E C 1.635 178.240 176.600 0.008 0.000 0.991 51 E CA 1.125 57.548 56.400 0.038 0.000 0.810 51 E CB 0.086 29.814 29.700 0.047 0.000 0.742 51 E HN 0.324 nan 8.360 nan 0.000 0.466 52 I N 0.350 120.900 120.570 -0.033 0.000 2.296 52 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 52 I C 2.590 178.668 176.117 -0.064 0.000 1.087 52 I CA 0.945 62.207 61.300 -0.062 0.000 1.393 52 I CB -0.299 37.650 38.000 -0.085 0.000 1.093 52 I HN 0.134 nan 8.210 nan 0.000 0.421 53 S N 1.742 117.411 115.700 -0.052 0.000 2.356 53 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 53 S C 2.037 176.608 174.600 -0.048 0.000 1.032 53 S CA 0.983 59.156 58.200 -0.045 0.000 1.005 53 S CB -0.981 62.199 63.200 -0.034 0.000 0.867 53 S HN 0.318 nan 8.310 nan 0.000 0.449 54 L N 0.329 121.527 121.223 -0.041 0.000 2.012 54 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 54 L C 2.553 179.357 176.870 -0.110 0.000 1.073 54 L CA 0.864 55.676 54.840 -0.047 0.000 0.748 54 L CB -0.655 41.406 42.059 0.003 0.000 0.891 54 L HN 0.262 nan 8.230 nan 0.000 0.431 55 L N -0.030 121.110 121.223 -0.138 0.000 2.265 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 55 L C 2.295 179.082 176.870 -0.138 0.000 1.117 55 L CA 1.571 56.285 54.840 -0.210 0.000 0.782 55 L CB -0.726 41.235 42.059 -0.164 0.000 0.914 55 L HN 0.112 nan 8.230 nan 0.000 0.441 56 K N 0.526 120.870 120.400 -0.095 0.000 2.574 56 K HA -0.085 4.235 4.320 -0.000 0.000 0.193 56 K C 0.526 177.096 176.600 -0.049 0.000 1.035 56 K CA 0.729 56.976 56.287 -0.067 0.000 0.982 56 K CB -0.041 32.429 32.500 -0.051 0.000 0.795 56 K HN 0.660 nan 8.250 nan 0.000 0.491 57 E N -0.429 119.734 120.200 -0.060 0.000 3.254 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.184 57 E C -0.248 176.311 176.600 -0.068 0.000 0.967 57 E CA -0.096 56.281 56.400 -0.039 0.000 1.311 57 E CB -0.127 29.560 29.700 -0.022 0.000 1.071 57 E HN -0.028 nan 8.360 nan 0.000 0.456 58 L N 1.759 122.954 121.223 -0.047 0.000 2.784 58 L HA 0.354 4.694 4.340 -0.000 0.000 0.241 58 L C -0.231 176.717 176.870 0.130 0.000 1.352 58 L CA -0.412 54.460 54.840 0.053 0.000 0.911 58 L CB 0.362 42.353 42.059 -0.112 0.000 1.227 58 L HN 0.244 nan 8.230 nan 0.000 0.501 59 N N 1.389 120.182 118.700 0.154 0.000 2.406 59 N HA 0.218 4.958 4.740 -0.000 0.000 0.251 59 N C -0.927 174.505 175.510 -0.130 0.000 1.069 59 N CA -0.139 52.924 53.050 0.022 0.000 0.947 59 N CB 0.514 39.005 38.487 0.007 0.000 1.111 59 N HN 0.420 nan 8.380 nan 0.000 0.497 60 H N 2.378 121.273 119.070 -0.291 0.000 3.094 60 H HA 0.212 4.768 4.556 -0.000 0.000 0.335 60 H C -2.255 172.928 175.328 -0.241 0.000 1.254 60 H CA -1.099 54.662 56.048 -0.477 0.000 1.240 60 H CB 1.771 31.058 29.762 -0.791 0.000 1.936 60 H HN 0.337 nan 8.280 nan 0.000 0.536 61 P HA -0.036 nan 4.420 nan 0.000 0.221 61 P C -0.223 177.115 177.300 0.063 0.000 1.145 61 P CA 1.226 64.286 63.100 -0.067 0.000 0.795 61 P CB 0.196 31.808 31.700 -0.146 0.000 0.775 62 N N -1.197 117.633 118.700 0.217 0.000 2.275 62 N HA 0.218 4.958 4.740 -0.000 0.000 0.236 62 N C -0.272 175.264 175.510 0.045 0.000 1.154 62 N CA -0.022 53.074 53.050 0.077 0.000 0.866 62 N CB 0.321 38.822 38.487 0.023 0.000 1.093 62 N HN 0.110 nan 8.380 nan 0.000 0.515 63 I N 0.857 121.473 120.570 0.076 0.000 2.447 63 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 63 I C -0.045 176.118 176.117 0.075 0.000 1.023 63 I CA -1.147 60.213 61.300 0.100 0.000 1.083 63 I CB 1.987 40.040 38.000 0.088 0.000 1.245 63 I HN -0.236 nan 8.210 nan 0.000 0.434 64 V N 5.530 125.507 119.914 0.105 0.000 2.928 64 V HA -0.090 4.030 4.120 -0.000 0.000 0.307 64 V C 0.557 176.719 176.094 0.115 0.000 1.105 64 V CA 0.201 62.563 62.300 0.103 0.000 1.223 64 V CB 0.379 32.275 31.823 0.122 0.000 0.930 64 V HN 0.705 nan 8.190 nan 0.000 0.499 65 K N 3.494 123.971 120.400 0.127 0.000 2.183 65 K HA 0.439 4.759 4.320 -0.000 0.000 0.274 65 K C -0.833 175.831 176.600 0.107 0.000 1.009 65 K CA -0.842 55.496 56.287 0.085 0.000 0.888 65 K CB 1.127 33.658 32.500 0.052 0.000 1.078 65 K HN 0.492 nan 8.250 nan 0.000 0.459 66 L N 6.468 127.682 121.223 -0.015 0.000 2.315 66 L HA 0.153 4.493 4.340 -0.000 0.000 0.283 66 L C 0.283 177.060 176.870 -0.155 0.000 1.089 66 L CA 0.368 55.078 54.840 -0.217 0.000 0.833 66 L CB 0.577 42.495 42.059 -0.236 0.000 1.170 66 L HN 0.870 nan 8.230 nan 0.000 0.442 67 L N 2.942 124.067 121.223 -0.164 0.000 2.221 67 L HA 0.266 4.606 4.340 -0.000 0.000 0.202 67 L C 0.357 177.193 176.870 -0.056 0.000 1.074 67 L CA 0.449 55.254 54.840 -0.058 0.000 0.795 67 L CB 0.022 42.090 42.059 0.015 0.000 0.960 67 L HN 0.668 nan 8.230 nan 0.000 0.458 68 D N -2.152 118.189 120.400 -0.098 0.000 2.665 68 D HA 0.379 5.019 4.640 -0.000 0.000 0.287 68 D C -1.563 174.684 176.300 -0.089 0.000 1.266 68 D CA -0.218 53.754 54.000 -0.047 0.000 0.830 68 D CB 2.844 43.668 40.800 0.039 0.000 1.356 68 D HN -0.354 nan 8.370 nan 0.000 0.437 69 V N 1.925 121.819 119.914 -0.033 0.000 2.567 69 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 69 V C -0.623 175.502 176.094 0.052 0.000 1.047 69 V CA -0.516 61.767 62.300 -0.027 0.000 0.880 69 V CB 1.540 33.332 31.823 -0.052 0.000 1.009 69 V HN 0.375 nan 8.190 nan 0.000 0.429 70 I N 4.437 125.068 120.570 0.103 0.000 2.307 70 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 70 I C 0.280 176.524 176.117 0.210 0.000 1.054 70 I CA 0.131 61.532 61.300 0.168 0.000 1.218 70 I CB 0.596 38.723 38.000 0.212 0.000 1.398 70 I HN 0.591 nan 8.210 nan 0.000 0.475 71 H N 5.218 124.322 119.070 0.057 0.000 2.741 71 H HA 0.225 4.781 4.556 -0.000 0.000 0.261 71 H C 0.706 176.057 175.328 0.038 0.000 1.365 71 H CA -0.295 55.772 56.048 0.031 0.000 1.266 71 H CB 0.650 30.419 29.762 0.013 0.000 1.485 71 H HN 0.635 nan 8.280 nan 0.000 0.529 72 T N 1.551 116.204 114.554 0.165 0.000 3.449 72 T HA -0.074 4.276 4.350 -0.000 0.000 0.387 72 T C 1.404 176.078 174.700 -0.043 0.000 1.222 72 T CA 0.396 62.531 62.100 0.059 0.000 1.008 72 T CB 0.725 69.654 68.868 0.101 0.000 1.688 72 T HN 0.773 nan 8.240 nan 0.000 0.542 73 E N -0.786 119.405 120.200 -0.016 0.000 2.166 73 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 73 E C 1.808 178.409 176.600 0.002 0.000 0.967 73 E CA 0.832 57.211 56.400 -0.035 0.000 0.840 73 E CB 0.105 29.794 29.700 -0.017 0.000 0.795 73 E HN 0.751 nan 8.360 nan 0.000 0.470 74 N N -1.369 117.346 118.700 0.025 0.000 2.348 74 N HA 0.102 4.842 4.740 -0.000 0.000 0.183 74 N C 0.136 175.660 175.510 0.024 0.000 1.094 74 N CA -0.060 53.007 53.050 0.029 0.000 0.885 74 N CB 0.606 39.109 38.487 0.028 0.000 1.065 74 N HN -0.215 nan 8.380 nan 0.000 0.472 75 K N -0.464 119.948 120.400 0.020 0.000 2.466 75 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 75 K C -2.179 174.394 176.600 -0.046 0.000 1.011 75 K CA -0.832 55.413 56.287 -0.070 0.000 0.871 75 K CB 2.319 34.703 32.500 -0.194 0.000 1.404 75 K HN 0.044 nan 8.250 nan 0.000 0.450 76 L N 1.546 122.646 121.223 -0.206 0.000 2.470 76 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 76 L C -2.075 174.627 176.870 -0.280 0.000 0.964 76 L CA -0.287 54.473 54.840 -0.134 0.000 0.839 76 L CB 1.225 43.200 42.059 -0.141 0.000 1.276 76 L HN 0.554 nan 8.230 nan 0.000 0.403 77 Y N 4.953 125.257 120.300 0.007 0.000 2.352 77 Y HA 0.631 5.181 4.550 -0.000 0.000 0.339 77 Y C -0.372 175.492 175.900 -0.060 0.000 0.992 77 Y CA -0.706 57.386 58.100 -0.013 0.000 1.100 77 Y CB 1.879 40.310 38.460 -0.048 0.000 1.192 77 Y HN 0.392 nan 8.280 nan 0.000 0.458 78 L N 4.447 125.743 121.223 0.123 0.000 2.289 78 L HA 0.576 4.915 4.340 -0.000 0.000 0.285 78 L C -0.708 176.084 176.870 -0.130 0.000 1.049 78 L CA -1.119 53.663 54.840 -0.097 0.000 0.804 78 L CB 1.185 43.151 42.059 -0.154 0.000 1.195 78 L HN 0.278 nan 8.230 nan 0.000 0.428 79 V N 3.736 123.480 119.914 -0.284 0.000 2.347 79 V HA 0.435 4.555 4.120 -0.000 0.000 0.280 79 V C -0.308 175.632 176.094 -0.257 0.000 1.021 79 V CA -0.235 61.962 62.300 -0.172 0.000 0.847 79 V CB 1.119 32.876 31.823 -0.110 0.000 0.990 79 V HN 0.411 nan 8.190 nan 0.000 0.444 80 F N 2.245 122.221 119.950 0.044 0.000 2.556 80 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 80 F C 0.783 176.638 175.800 0.091 0.000 1.059 80 F CA -0.996 57.037 58.000 0.055 0.000 0.953 80 F CB 1.310 40.340 39.000 0.048 0.000 1.227 80 F HN 0.608 nan 8.300 nan 0.000 0.478 81 E N 0.881 121.251 120.200 0.282 0.000 2.409 81 E HA 0.130 4.480 4.350 -0.000 0.000 0.257 81 E C -1.465 175.295 176.600 0.267 0.000 1.150 81 E CA -0.343 56.195 56.400 0.230 0.000 0.942 81 E CB 0.976 30.772 29.700 0.160 0.000 0.979 81 E HN 0.513 nan 8.360 nan 0.000 0.447 82 F N 1.353 121.360 119.950 0.096 0.000 2.436 82 F HA 0.427 4.954 4.527 -0.000 0.000 0.340 82 F C -1.414 174.422 175.800 0.061 0.000 1.113 82 F CA -0.937 57.108 58.000 0.074 0.000 1.022 82 F CB 0.892 39.935 39.000 0.073 0.000 1.128 82 F HN 0.341 nan 8.300 nan 0.000 0.466 83 L N 5.234 126.112 121.223 -0.575 0.000 2.333 83 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 83 L C 1.009 177.518 176.870 -0.601 0.000 1.010 83 L CA -0.589 54.043 54.840 -0.347 0.000 0.818 83 L CB 1.340 43.278 42.059 -0.201 0.000 1.306 83 L HN 0.741 nan 8.230 nan 0.000 0.430 84 H N 0.798 119.755 119.070 -0.189 0.000 2.252 84 H HA -0.143 4.413 4.556 -0.000 0.000 0.292 84 H C 0.181 175.447 175.328 -0.103 0.000 1.082 84 H CA 2.423 58.459 56.048 -0.021 0.000 1.229 84 H CB 0.381 30.173 29.762 0.050 0.000 1.353 84 H HN 0.630 nan 8.280 nan 0.000 0.488 85 Q N -0.334 119.440 119.800 -0.044 0.000 2.738 85 Q HA 0.224 4.563 4.340 -0.000 0.000 0.301 85 Q C -1.515 174.437 176.000 -0.079 0.000 0.901 85 Q CA -0.656 55.094 55.803 -0.089 0.000 0.756 85 Q CB 1.640 30.393 28.738 0.025 0.000 1.463 85 Q HN 0.348 nan 8.270 nan 0.000 0.432 86 D N 0.034 120.394 120.400 -0.067 0.000 2.432 86 D HA 0.203 4.843 4.640 -0.000 0.000 0.258 86 D C 0.710 177.004 176.300 -0.010 0.000 1.146 86 D CA -0.783 53.172 54.000 -0.075 0.000 1.015 86 D CB 0.880 41.634 40.800 -0.078 0.000 1.107 86 D HN 0.482 nan 8.370 nan 0.000 0.529 87 L N -0.232 120.967 121.223 -0.040 0.000 2.201 87 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 87 L C 1.998 178.948 176.870 0.133 0.000 1.105 87 L CA 1.652 56.511 54.840 0.032 0.000 0.775 87 L CB -0.614 41.411 42.059 -0.056 0.000 0.913 87 L HN 0.583 nan 8.230 nan 0.000 0.440 88 K N -0.263 120.183 120.400 0.076 0.000 2.001 88 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 88 K C 2.130 178.790 176.600 0.100 0.000 1.048 88 K CA 1.489 57.830 56.287 0.089 0.000 0.932 88 K CB -0.054 32.482 32.500 0.061 0.000 0.715 88 K HN 0.253 nan 8.250 nan 0.000 0.437 89 K N -0.237 120.218 120.400 0.092 0.000 2.211 89 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 89 K C 1.928 178.616 176.600 0.147 0.000 1.047 89 K CA 1.532 57.875 56.287 0.093 0.000 0.935 89 K CB -0.209 32.336 32.500 0.074 0.000 0.728 89 K HN 0.154 nan 8.250 nan 0.000 0.452 90 F N 0.980 120.956 119.950 0.043 0.000 2.074 90 F HA -0.065 4.462 4.527 -0.000 0.000 0.290 90 F C 2.023 177.862 175.800 0.064 0.000 1.118 90 F CA 1.279 59.321 58.000 0.071 0.000 1.199 90 F CB -0.205 38.849 39.000 0.088 0.000 1.012 90 F HN -0.158 nan 8.300 nan 0.000 0.472 91 M N 0.438 120.089 119.600 0.084 0.000 2.260 91 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 91 M C 1.417 177.660 176.300 -0.095 0.000 1.066 91 M CA 1.639 56.913 55.300 -0.044 0.000 1.082 91 M CB -0.475 32.175 32.600 0.084 0.000 1.388 91 M HN 0.187 nan 8.290 nan 0.000 0.419 92 D N 0.164 120.537 120.400 -0.046 0.000 2.120 92 D HA 0.008 4.648 4.640 -0.000 0.000 0.202 92 D C 1.876 178.126 176.300 -0.083 0.000 0.972 92 D CA 1.423 55.398 54.000 -0.041 0.000 0.837 92 D CB -0.219 40.582 40.800 0.002 0.000 0.989 92 D HN 0.314 nan 8.370 nan 0.000 0.469 93 A N 0.530 123.293 122.820 -0.094 0.000 2.248 93 A HA -0.036 4.284 4.320 -0.000 0.000 0.210 93 A C 1.531 178.997 177.584 -0.196 0.000 1.174 93 A CA 1.393 53.366 52.037 -0.107 0.000 0.750 93 A CB -0.249 18.723 19.000 -0.047 0.000 0.780 93 A HN 0.212 nan 8.150 nan 0.000 0.478 94 S N -2.482 113.054 115.700 -0.273 0.000 3.021 94 S HA 0.571 5.041 4.470 -0.000 0.000 0.252 94 S C 1.175 175.660 174.600 -0.192 0.000 0.996 94 S CA 0.549 58.580 58.200 -0.282 0.000 1.084 94 S CB -0.084 62.837 63.200 -0.465 0.000 1.021 94 S HN 0.649 nan 8.310 nan 0.000 0.566 95 A N 2.637 125.375 122.820 -0.137 0.000 1.851 95 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 95 A C 1.955 179.492 177.584 -0.078 0.000 1.195 95 A CA 1.711 53.693 52.037 -0.091 0.000 0.622 95 A CB -1.025 17.938 19.000 -0.062 0.000 0.831 95 A HN 0.616 nan 8.150 nan 0.000 0.444 96 L N -0.113 121.067 121.223 -0.072 0.000 2.275 96 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 96 L C 2.562 179.396 176.870 -0.060 0.000 1.119 96 L CA 1.336 56.141 54.840 -0.058 0.000 0.790 96 L CB -1.009 41.019 42.059 -0.051 0.000 0.919 96 L HN 0.428 nan 8.230 nan 0.000 0.443 97 T N -0.532 113.976 114.554 -0.077 0.000 2.668 97 T HA 0.165 4.515 4.350 -0.000 0.000 0.258 97 T C 1.078 175.745 174.700 -0.055 0.000 1.051 97 T CA 0.780 62.837 62.100 -0.073 0.000 1.155 97 T CB -0.518 68.286 68.868 -0.105 0.000 0.864 97 T HN 0.475 nan 8.240 nan 0.000 0.413 98 G N 1.278 110.040 108.800 -0.062 0.000 3.439 98 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 98 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 98 G C -0.531 174.360 174.900 -0.016 0.000 1.075 98 G CA -0.972 44.107 45.100 -0.035 0.000 0.926 98 G HN 0.563 nan 8.290 nan 0.000 0.485 99 I N 4.068 124.644 120.570 0.010 0.000 2.587 99 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 99 I C -1.399 174.767 176.117 0.080 0.000 1.134 99 I CA -1.460 59.883 61.300 0.072 0.000 1.410 99 I CB 0.721 38.825 38.000 0.173 0.000 1.392 99 I HN 0.224 nan 8.210 nan 0.000 0.545 100 P HA -0.081 nan 4.420 nan 0.000 0.264 100 P C 0.583 177.923 177.300 0.067 0.000 1.183 100 P CA -0.215 62.916 63.100 0.052 0.000 0.763 100 P CB 0.596 32.318 31.700 0.036 0.000 0.807 101 L N 7.902 129.167 121.223 0.069 0.000 2.013 101 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 101 L C -0.799 176.118 176.870 0.078 0.000 1.073 101 L CA 2.549 57.451 54.840 0.103 0.000 0.753 101 L CB -1.883 40.230 42.059 0.091 0.000 0.890 101 L HN 0.416 nan 8.230 nan 0.000 0.432 102 P HA -0.188 nan 4.420 nan 0.000 0.217 102 P C 2.057 179.332 177.300 -0.041 0.000 1.150 102 P CA 1.263 64.347 63.100 -0.026 0.000 0.832 102 P CB -0.099 31.577 31.700 -0.040 0.000 0.787 103 L N -0.320 120.876 121.223 -0.045 0.000 2.056 103 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 103 L C 2.629 179.438 176.870 -0.101 0.000 1.078 103 L CA 1.476 56.224 54.840 -0.154 0.000 0.749 103 L CB -1.268 40.713 42.059 -0.130 0.000 0.901 103 L HN -0.209 nan 8.230 nan 0.000 0.433 104 I N -0.360 120.263 120.570 0.089 0.000 2.091 104 I HA -0.418 3.752 4.170 -0.000 0.000 0.239 104 I C 2.616 178.899 176.117 0.277 0.000 1.061 104 I CA 1.974 63.424 61.300 0.250 0.000 1.317 104 I CB -0.417 37.766 38.000 0.305 0.000 1.031 104 I HN 0.343 nan 8.210 nan 0.000 0.401 105 K N 0.534 121.073 120.400 0.232 0.000 2.001 105 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 105 K C 2.344 179.064 176.600 0.201 0.000 1.050 105 K CA 2.257 58.680 56.287 0.227 0.000 0.934 105 K CB -0.277 32.201 32.500 -0.036 0.000 0.718 105 K HN 0.193 nan 8.250 nan 0.000 0.443 106 S N -0.634 115.101 115.700 0.059 0.000 2.387 106 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 106 S C 1.959 176.674 174.600 0.192 0.000 1.035 106 S CA 1.178 59.408 58.200 0.050 0.000 1.014 106 S CB -0.388 62.764 63.200 -0.080 0.000 0.836 106 S HN 0.424 nan 8.310 nan 0.000 0.466 107 Y N 0.797 121.149 120.300 0.088 0.000 2.263 107 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 107 Y C 2.160 178.094 175.900 0.057 0.000 1.130 107 Y CA 0.391 58.522 58.100 0.051 0.000 1.179 107 Y CB -0.993 37.495 38.460 0.045 0.000 0.998 107 Y HN 0.331 nan 8.280 nan 0.000 0.532 108 L N -1.065 120.319 121.223 0.268 0.000 2.141 108 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 108 L C 2.118 179.050 176.870 0.104 0.000 1.094 108 L CA 1.437 56.366 54.840 0.149 0.000 0.763 108 L CB -1.033 41.070 42.059 0.072 0.000 0.908 108 L HN 0.122 nan 8.230 nan 0.000 0.437 109 F N 0.045 119.944 119.950 -0.086 0.000 2.186 109 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 109 F C 2.394 178.049 175.800 -0.242 0.000 1.090 109 F CA 1.700 59.450 58.000 -0.418 0.000 1.307 109 F CB -0.180 38.525 39.000 -0.492 0.000 1.019 109 F HN 0.218 nan 8.300 nan 0.000 0.489 110 Q N 0.070 119.839 119.800 -0.053 0.000 2.079 110 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 110 Q C 2.391 178.295 176.000 -0.160 0.000 0.974 110 Q CA 1.614 57.353 55.803 -0.108 0.000 0.840 110 Q CB -0.299 28.457 28.738 0.031 0.000 0.898 110 Q HN 0.447 nan 8.270 nan 0.000 0.430 111 L N 0.502 121.658 121.223 -0.112 0.000 1.989 111 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 111 L C 2.388 179.154 176.870 -0.173 0.000 1.071 111 L CA 1.266 56.029 54.840 -0.129 0.000 0.749 111 L CB -0.561 41.444 42.059 -0.089 0.000 0.890 111 L HN 0.296 nan 8.230 nan 0.000 0.431 112 L N -0.847 120.263 121.223 -0.190 0.000 2.042 112 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 112 L C 2.770 179.482 176.870 -0.262 0.000 1.076 112 L CA 1.341 56.061 54.840 -0.199 0.000 0.749 112 L CB -0.573 41.380 42.059 -0.178 0.000 0.893 112 L HN 0.386 nan 8.230 nan 0.000 0.432 113 Q N -0.228 119.352 119.800 -0.367 0.000 2.020 113 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 113 Q C 2.355 178.142 176.000 -0.354 0.000 0.982 113 Q CA 1.601 57.204 55.803 -0.332 0.000 0.838 113 Q CB -0.568 27.979 28.738 -0.317 0.000 0.899 113 Q HN 0.622 nan 8.270 nan 0.000 0.423 114 G N 1.386 109.988 108.800 -0.330 0.000 2.505 114 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 114 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 114 G C 1.385 176.156 174.900 -0.215 0.000 1.145 114 G CA 1.095 46.005 45.100 -0.317 0.000 0.761 114 G HN 0.255 nan 8.290 nan 0.000 0.571 115 L N 1.051 122.146 121.223 -0.214 0.000 2.095 115 L HA 0.373 4.713 4.340 -0.000 0.000 0.204 115 L C 3.032 179.707 176.870 -0.325 0.000 1.080 115 L CA 1.972 56.655 54.840 -0.261 0.000 0.759 115 L CB -0.842 41.056 42.059 -0.269 0.000 0.914 115 L HN 0.212 nan 8.230 nan 0.000 0.439 116 A N -0.900 121.797 122.820 -0.206 0.000 1.978 116 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 116 A C 2.236 179.842 177.584 0.035 0.000 1.170 116 A CA 1.860 53.848 52.037 -0.083 0.000 0.636 116 A CB -1.158 17.829 19.000 -0.022 0.000 0.810 116 A HN 0.542 nan 8.150 nan 0.000 0.448 117 F N 0.365 120.216 119.950 -0.165 0.000 2.102 117 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 117 F C 2.521 178.352 175.800 0.051 0.000 1.105 117 F CA 1.349 59.308 58.000 -0.069 0.000 1.239 117 F CB -0.772 38.044 39.000 -0.306 0.000 0.991 117 F HN 0.319 nan 8.300 nan 0.000 0.474 118 C N 0.202 119.521 119.300 0.032 0.000 2.398 118 C HA -0.246 4.214 4.460 -0.000 0.000 0.276 118 C C 2.759 177.887 174.990 0.230 0.000 1.222 118 C CA 1.418 60.493 59.018 0.095 0.000 1.746 118 C CB -1.619 26.245 27.740 0.207 0.000 2.039 118 C HN 0.517 nan 8.230 nan 0.000 0.470 119 H N 1.141 120.301 119.070 0.149 0.000 2.353 119 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 119 H C 2.438 177.837 175.328 0.118 0.000 1.090 119 H CA 1.835 58.017 56.048 0.224 0.000 1.327 119 H CB -1.057 28.828 29.762 0.204 0.000 1.383 119 H HN 0.437 nan 8.280 nan 0.000 0.508 120 S N 0.387 116.194 115.700 0.179 0.000 2.402 120 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 120 S C 0.619 175.113 174.600 -0.176 0.000 1.030 120 S CA 1.422 59.635 58.200 0.023 0.000 1.003 120 S CB -0.310 62.913 63.200 0.038 0.000 0.813 120 S HN 0.598 nan 8.310 nan 0.000 0.477 121 H N 1.077 119.997 119.070 -0.250 0.000 2.499 121 H HA 0.402 4.957 4.556 -0.000 0.000 0.262 121 H C 0.184 175.361 175.328 -0.252 0.000 1.363 121 H CA -0.707 55.177 56.048 -0.274 0.000 1.072 121 H CB -0.535 29.009 29.762 -0.364 0.000 1.602 121 H HN 0.297 nan 8.280 nan 0.000 0.526 122 R N -1.360 118.963 120.500 -0.295 0.000 3.118 122 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 122 R C -1.345 174.724 176.300 -0.385 0.000 0.884 122 R CA 0.366 55.961 56.100 -0.842 0.000 0.601 122 R CB -2.858 26.879 30.300 -0.938 0.000 1.009 122 R HN 0.185 nan 8.270 nan 0.000 0.478 123 V N 1.484 121.473 119.914 0.126 0.000 2.604 123 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 123 V C 0.205 176.583 176.094 0.473 0.000 1.043 123 V CA -0.949 61.514 62.300 0.272 0.000 0.888 123 V CB 1.930 33.887 31.823 0.224 0.000 0.995 123 V HN 0.350 nan 8.190 nan 0.000 0.429 124 L N 4.161 125.602 121.223 0.362 0.000 2.307 124 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 124 L C 1.212 178.208 176.870 0.210 0.000 1.023 124 L CA -0.605 54.406 54.840 0.284 0.000 0.810 124 L CB 1.388 43.534 42.059 0.145 0.000 1.231 124 L HN 0.752 nan 8.230 nan 0.000 0.423 125 H N 4.192 123.333 119.070 0.119 0.000 2.260 125 H HA 0.035 4.591 4.556 -0.000 0.000 0.304 125 H C 0.632 175.921 175.328 -0.066 0.000 1.059 125 H CA 1.787 57.784 56.048 -0.085 0.000 1.305 125 H CB 0.512 30.147 29.762 -0.212 0.000 1.388 125 H HN 0.616 nan 8.280 nan 0.000 0.496 126 R N -0.382 120.211 120.500 0.154 0.000 3.686 126 R HA -0.151 4.189 4.340 -0.000 0.000 0.474 126 R C -0.783 175.568 176.300 0.085 0.000 0.959 126 R CA 0.944 57.093 56.100 0.081 0.000 1.229 126 R CB -1.631 28.688 30.300 0.031 0.000 1.907 126 R HN 0.409 nan 8.270 nan 0.000 0.511 127 D N 0.335 120.912 120.400 0.296 0.000 3.671 127 D HA 0.190 4.830 4.640 -0.000 0.000 0.291 127 D C -0.939 175.444 176.300 0.139 0.000 1.373 127 D CA -0.179 53.913 54.000 0.153 0.000 0.753 127 D CB 0.283 41.093 40.800 0.017 0.000 1.338 127 D HN 0.123 nan 8.370 nan 0.000 0.690 128 L N 2.267 123.457 121.223 -0.054 0.000 2.268 128 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 128 L C 0.327 176.964 176.870 -0.389 0.000 1.064 128 L CA -0.111 54.528 54.840 -0.334 0.000 0.824 128 L CB 0.395 42.237 42.059 -0.362 0.000 1.202 128 L HN 0.057 nan 8.230 nan 0.000 0.433 129 K N 2.238 122.385 120.400 -0.423 0.000 2.480 129 K HA 0.584 4.904 4.320 -0.000 0.000 0.258 129 K C -2.585 173.798 176.600 -0.361 0.000 0.990 129 K CA -1.884 53.997 56.287 -0.676 0.000 0.857 129 K CB 1.430 33.571 32.500 -0.600 0.000 1.384 129 K HN -0.163 nan 8.250 nan 0.000 0.446 130 P HA -0.301 nan 4.420 nan 0.000 0.216 130 P C 0.957 178.202 177.300 -0.092 0.000 1.154 130 P CA 1.509 64.546 63.100 -0.105 0.000 0.865 130 P CB 0.055 31.768 31.700 0.021 0.000 0.789 131 Q N -1.232 118.520 119.800 -0.080 0.000 2.364 131 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 131 Q C 0.640 176.581 176.000 -0.098 0.000 0.977 131 Q CA 1.319 57.081 55.803 -0.069 0.000 0.885 131 Q CB -1.000 27.708 28.738 -0.049 0.000 0.941 131 Q HN 0.272 nan 8.270 nan 0.000 0.464 132 N N 0.397 119.021 118.700 -0.127 0.000 2.268 132 N HA 0.265 5.005 4.740 -0.000 0.000 0.204 132 N C -0.670 174.749 175.510 -0.150 0.000 1.124 132 N CA 0.168 53.142 53.050 -0.126 0.000 0.838 132 N CB 0.498 38.922 38.487 -0.105 0.000 0.994 132 N HN 0.209 nan 8.380 nan 0.000 0.489 133 L N 1.075 122.203 121.223 -0.158 0.000 2.313 133 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 133 L C -0.498 176.267 176.870 -0.175 0.000 1.013 133 L CA -0.632 54.103 54.840 -0.176 0.000 0.816 133 L CB 1.694 43.634 42.059 -0.198 0.000 1.236 133 L HN -0.207 nan 8.230 nan 0.000 0.419 134 L N 5.164 126.283 121.223 -0.173 0.000 2.325 134 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 134 L C -0.262 176.483 176.870 -0.207 0.000 1.023 134 L CA -0.702 54.031 54.840 -0.179 0.000 0.811 134 L CB 1.900 43.859 42.059 -0.166 0.000 1.249 134 L HN 0.547 nan 8.230 nan 0.000 0.431 135 I N -0.028 120.421 120.570 -0.201 0.000 2.647 135 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 135 I C -1.063 175.014 176.117 -0.067 0.000 1.078 135 I CA -0.689 60.494 61.300 -0.196 0.000 1.048 135 I CB 2.168 39.947 38.000 -0.369 0.000 1.239 135 I HN 0.658 nan 8.210 nan 0.000 0.421 136 N N 2.045 120.729 118.700 -0.026 0.000 2.502 136 N HA 0.317 5.057 4.740 -0.000 0.000 0.280 136 N C 0.711 176.209 175.510 -0.019 0.000 1.223 136 N CA -0.110 52.953 53.050 0.023 0.000 0.966 136 N CB 0.855 39.363 38.487 0.035 0.000 1.203 136 N HN 0.713 nan 8.380 nan 0.000 0.565 137 T N -3.817 110.712 114.554 -0.042 0.000 3.227 137 T HA 0.071 4.421 4.350 -0.000 0.000 0.257 137 T C 0.141 174.810 174.700 -0.051 0.000 1.162 137 T CA 0.646 62.676 62.100 -0.115 0.000 1.051 137 T CB -0.532 68.257 68.868 -0.132 0.000 0.953 137 T HN 0.634 nan 8.240 nan 0.000 0.535 138 E N 0.509 120.699 120.200 -0.017 0.000 2.498 138 E HA 0.440 4.790 4.350 -0.000 0.000 0.203 138 E C 1.337 177.932 176.600 -0.007 0.000 1.013 138 E CA 0.244 56.637 56.400 -0.011 0.000 0.927 138 E CB 0.490 30.190 29.700 -0.000 0.000 1.012 138 E HN 0.508 nan 8.360 nan 0.000 0.482 139 G N 0.395 109.201 108.800 0.010 0.000 2.135 139 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.183 139 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.183 139 G C 0.096 175.071 174.900 0.125 0.000 1.004 139 G CA -0.178 44.939 45.100 0.028 0.000 0.677 139 G HN 0.439 nan 8.290 nan 0.000 0.512 140 A N -0.452 122.436 122.820 0.113 0.000 2.330 140 A HA 0.949 5.269 4.320 -0.000 0.000 0.329 140 A C -0.157 177.455 177.584 0.047 0.000 1.135 140 A CA -0.407 51.694 52.037 0.107 0.000 0.817 140 A CB 1.648 20.674 19.000 0.043 0.000 1.269 140 A HN 1.447 nan 8.150 nan 0.000 0.469 141 I N -0.334 120.223 120.570 -0.023 0.000 2.828 141 I HA 0.655 4.824 4.170 -0.000 0.000 0.302 141 I C -1.336 174.719 176.117 -0.104 0.000 1.101 141 I CA -0.819 60.371 61.300 -0.183 0.000 1.031 141 I CB 2.097 39.850 38.000 -0.412 0.000 1.231 141 I HN 0.709 nan 8.210 nan 0.000 0.427 142 K N 6.755 127.089 120.400 -0.111 0.000 2.501 142 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 142 K C -1.258 175.313 176.600 -0.049 0.000 0.934 142 K CA -0.726 55.530 56.287 -0.051 0.000 0.797 142 K CB 2.465 34.957 32.500 -0.012 0.000 1.270 142 K HN 0.485 nan 8.250 nan 0.000 0.431 143 L N 1.718 122.937 121.223 -0.007 0.000 2.492 143 L HA 0.353 4.693 4.340 -0.000 0.000 0.280 143 L C 0.438 177.409 176.870 0.167 0.000 1.240 143 L CA 0.253 55.098 54.840 0.008 0.000 0.831 143 L CB 0.064 42.154 42.059 0.051 0.000 1.100 143 L HN 0.866 nan 8.230 nan 0.000 0.505 144 A N 0.549 123.441 122.820 0.120 0.000 2.524 144 A HA 0.472 4.792 4.320 -0.000 0.000 0.303 144 A C -0.718 176.973 177.584 0.179 0.000 1.195 144 A CA -0.210 51.948 52.037 0.201 0.000 0.651 144 A CB 0.756 19.752 19.000 -0.006 0.000 1.323 144 A HN 0.728 nan 8.150 nan 0.000 0.479 145 D N -1.535 118.925 120.400 0.100 0.000 2.904 145 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 145 D C -0.570 175.734 176.300 0.006 0.000 1.185 145 D CA 0.732 54.753 54.000 0.036 0.000 0.783 145 D CB -1.291 39.496 40.800 -0.023 0.000 0.961 145 D HN 0.474 nan 8.370 nan 0.000 0.409 146 F N -0.140 119.785 119.950 -0.041 0.000 2.693 146 F HA 0.323 4.850 4.527 -0.000 0.000 0.303 146 F C 2.385 178.098 175.800 -0.146 0.000 1.143 146 F CA 0.385 58.297 58.000 -0.146 0.000 1.389 146 F CB 0.255 39.235 39.000 -0.033 0.000 1.060 146 F HN 0.344 nan 8.300 nan 0.000 0.535 147 G N -0.538 108.262 108.800 -0.000 0.000 2.653 147 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 147 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 147 G C 1.098 175.950 174.900 -0.079 0.000 1.138 147 G CA 0.547 45.626 45.100 -0.035 0.000 0.782 147 G HN 0.329 nan 8.290 nan 0.000 0.535 148 L N 0.039 121.183 121.223 -0.131 0.000 3.358 148 L HA 0.617 4.957 4.340 -0.000 0.000 0.301 148 L C 1.138 177.929 176.870 -0.133 0.000 1.276 148 L CA -0.267 54.504 54.840 -0.115 0.000 1.028 148 L CB 0.405 42.392 42.059 -0.119 0.000 1.421 148 L HN 0.149 nan 8.230 nan 0.000 0.604 149 A N 0.183 122.931 122.820 -0.120 0.000 2.301 149 A HA 0.859 5.179 4.320 -0.000 0.000 0.287 149 A C -0.147 177.435 177.584 -0.003 0.000 1.274 149 A CA -0.359 51.634 52.037 -0.073 0.000 0.865 149 A CB 0.648 19.676 19.000 0.046 0.000 1.324 149 A HN 0.268 nan 8.150 nan 0.000 0.508 150 R N -2.012 118.504 120.500 0.028 0.000 2.633 150 R HA 0.491 4.831 4.340 -0.000 0.000 0.256 150 R C -1.177 175.124 176.300 0.002 0.000 1.131 150 R CA 0.070 56.155 56.100 -0.024 0.000 0.994 150 R CB 1.122 31.348 30.300 -0.123 0.000 1.261 150 R HN 1.248 nan 8.270 nan 0.000 0.446 151 A N 4.763 127.565 122.820 -0.031 0.000 2.404 151 A HA 0.463 4.783 4.320 -0.000 0.000 0.273 151 A C -0.322 177.221 177.584 -0.069 0.000 1.144 151 A CA -0.284 51.721 52.037 -0.053 0.000 0.806 151 A CB -0.317 18.641 19.000 -0.070 0.000 1.080 151 A HN 0.556 nan 8.150 nan 0.000 0.509 152 F N 1.756 121.626 119.950 -0.133 0.000 2.525 152 F HA 0.919 5.446 4.527 -0.000 0.000 0.346 152 F C 0.470 176.261 175.800 -0.015 0.000 1.072 152 F CA -0.669 57.247 58.000 -0.139 0.000 1.033 152 F CB 0.987 39.900 39.000 -0.146 0.000 1.324 152 F HN 0.661 nan 8.300 nan 0.000 0.491 153 G N -0.345 108.652 108.800 0.329 0.000 2.642 153 G HA2 0.573 4.532 3.960 -0.000 0.000 0.293 153 G HA3 0.573 4.532 3.960 -0.000 0.000 0.293 153 G C -2.303 172.734 174.900 0.229 0.000 1.341 153 G CA -0.977 44.210 45.100 0.145 0.000 0.916 153 G HN 0.667 nan 8.290 nan 0.000 0.474 154 V N 3.082 123.059 119.914 0.103 0.000 2.357 154 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 154 V C -1.127 174.988 176.094 0.034 0.000 1.018 154 V CA -0.883 61.475 62.300 0.097 0.000 0.841 154 V CB 1.165 33.031 31.823 0.071 0.000 0.991 154 V HN 0.830 nan 8.190 nan 0.000 0.437 155 P HA 0.544 nan 4.420 nan 0.000 0.293 155 P C -0.449 176.854 177.300 0.005 0.000 1.304 155 P CA -0.296 62.801 63.100 -0.006 0.000 0.767 155 P CB 1.336 32.984 31.700 -0.087 0.000 1.247 156 V N -2.544 117.346 119.914 -0.040 0.000 3.134 156 V HA 0.566 4.686 4.120 -0.000 0.000 0.313 156 V C 0.540 176.508 176.094 -0.210 0.000 1.069 156 V CA -0.847 61.466 62.300 0.021 0.000 1.048 156 V CB 0.803 32.671 31.823 0.075 0.000 1.119 156 V HN 0.482 nan 8.190 nan 0.000 0.461 157 R N -0.363 119.958 120.500 -0.297 0.000 2.944 157 R HA 0.519 4.858 4.340 -0.000 0.000 0.233 157 R C -0.477 175.447 176.300 -0.627 0.000 1.346 157 R CA -0.728 55.172 56.100 -0.333 0.000 1.082 157 R CB 1.717 31.875 30.300 -0.237 0.000 1.434 157 R HN 0.856 nan 8.270 nan 0.000 0.510 158 T N 1.983 116.352 114.554 -0.309 0.000 2.761 158 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 158 T C -0.785 173.622 174.700 -0.489 0.000 0.934 158 T CA 0.222 62.101 62.100 -0.367 0.000 1.091 158 T CB -0.059 68.678 68.868 -0.218 0.000 0.896 158 T HN 0.187 nan 8.240 nan 0.000 0.515 162 E N 2.400 122.638 120.200 0.064 0.000 1.802 162 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 162 E C -0.861 175.723 176.600 -0.027 0.000 1.168 162 E CA 0.065 56.459 56.400 -0.010 0.000 1.033 162 E CB 1.354 31.089 29.700 0.059 0.000 1.095 162 E HN 0.098 nan 8.360 nan 0.000 0.436 163 V N 2.139 121.993 119.914 -0.101 0.000 2.971 163 V HA 0.450 4.569 4.120 -0.000 0.000 0.309 163 V C -0.937 175.107 176.094 -0.084 0.000 1.130 163 V CA -0.889 61.373 62.300 -0.064 0.000 0.964 163 V CB 2.131 33.932 31.823 -0.037 0.000 1.029 163 V HN 0.344 nan 8.190 nan 0.000 0.427 164 V N 3.048 122.945 119.914 -0.029 0.000 3.471 164 V HA -0.155 3.965 4.120 -0.000 0.000 0.497 164 V C 0.127 176.242 176.094 0.035 0.000 0.682 164 V CA 0.566 62.874 62.300 0.014 0.000 2.046 164 V CB -0.904 30.924 31.823 0.010 0.000 2.481 164 V HN 1.066 nan 8.190 nan 0.000 0.506 165 T N 5.308 119.919 114.554 0.095 0.000 2.884 165 T HA 0.314 4.663 4.350 -0.000 0.000 0.298 165 T C 0.919 175.719 174.700 0.167 0.000 0.998 165 T CA 0.295 62.458 62.100 0.106 0.000 1.124 165 T CB 1.022 69.973 68.868 0.138 0.000 0.931 165 T HN 0.848 nan 8.240 nan 0.000 0.531 166 L N 3.689 124.939 121.223 0.045 0.000 2.034 166 L HA -0.137 4.203 4.340 -0.000 0.000 0.217 166 L C 1.790 178.786 176.870 0.210 0.000 1.077 166 L CA 2.050 56.930 54.840 0.067 0.000 0.769 166 L CB -1.058 40.996 42.059 -0.009 0.000 0.890 166 L HN 0.769 nan 8.230 nan 0.000 0.435 167 W N -0.876 120.401 121.300 -0.038 0.000 2.374 167 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 167 W C 2.218 178.550 176.519 -0.312 0.000 1.218 167 W CA 0.981 58.176 57.345 -0.250 0.000 1.245 167 W CB -1.046 28.108 29.460 -0.511 0.000 1.126 167 W HN 0.321 nan 8.180 nan 0.000 0.545 168 Y N -0.937 119.591 120.300 0.380 0.000 2.507 168 Y HA 0.251 4.801 4.550 -0.000 0.000 0.254 168 Y C 1.270 177.376 175.900 0.344 0.000 1.171 168 Y CA -0.499 57.816 58.100 0.358 0.000 1.238 168 Y CB -0.392 38.214 38.460 0.243 0.000 1.148 168 Y HN -0.349 nan 8.280 nan 0.000 0.525 169 R N 1.937 122.611 120.500 0.289 0.000 2.389 169 R HA 0.532 4.872 4.340 -0.000 0.000 0.295 169 R C 0.150 176.346 176.300 -0.174 0.000 1.075 169 R CA -0.186 55.955 56.100 0.068 0.000 1.005 169 R CB 0.496 30.786 30.300 -0.017 0.000 0.987 169 R HN 0.216 nan 8.270 nan 0.000 0.452 170 A N 6.073 128.660 122.820 -0.389 0.000 2.425 170 A HA 0.220 4.540 4.320 -0.000 0.000 0.242 170 A C -1.532 175.623 177.584 -0.714 0.000 1.077 170 A CA -1.285 50.163 52.037 -0.980 0.000 0.781 170 A CB 0.123 18.777 19.000 -0.575 0.000 1.020 170 A HN 0.765 nan 8.150 nan 0.000 0.494 171 P HA -0.206 nan 4.420 nan 0.000 0.219 171 P C 0.906 178.243 177.300 0.063 0.000 1.146 171 P CA 1.583 64.507 63.100 -0.293 0.000 0.808 171 P CB 0.096 31.722 31.700 -0.123 0.000 0.779 172 E N 0.412 120.651 120.200 0.064 0.000 2.152 172 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 172 E C 2.209 178.886 176.600 0.129 0.000 0.983 172 E CA 0.765 57.332 56.400 0.279 0.000 0.818 172 E CB -1.080 28.787 29.700 0.279 0.000 0.758 172 E HN 0.292 nan 8.360 nan 0.000 0.467 173 I N 1.309 121.857 120.570 -0.037 0.000 2.202 173 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 173 I C 2.727 178.835 176.117 -0.015 0.000 1.091 173 I CA 0.855 62.098 61.300 -0.095 0.000 1.368 173 I CB -0.314 37.515 38.000 -0.285 0.000 1.058 173 I HN 0.004 nan 8.210 nan 0.000 0.410 174 L N 0.330 121.526 121.223 -0.046 0.000 2.013 174 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 174 L C 2.355 179.295 176.870 0.117 0.000 1.073 174 L CA 1.496 56.339 54.840 0.006 0.000 0.753 174 L CB -0.561 41.466 42.059 -0.053 0.000 0.890 174 L HN 0.285 nan 8.230 nan 0.000 0.432 175 L N -0.185 121.130 121.223 0.154 0.000 2.622 175 L HA 0.038 4.378 4.340 -0.000 0.000 0.233 175 L C 1.262 178.226 176.870 0.157 0.000 1.156 175 L CA 0.487 55.441 54.840 0.189 0.000 0.866 175 L CB -0.714 41.457 42.059 0.188 0.000 0.980 175 L HN 0.522 nan 8.230 nan 0.000 0.448 176 G N -0.279 108.639 108.800 0.196 0.000 2.256 176 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.272 176 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.272 176 G C 0.189 175.160 174.900 0.120 0.000 1.076 176 G CA -0.011 45.213 45.100 0.206 0.000 0.882 176 G HN 0.315 nan 8.290 nan 0.000 0.497 177 C N -0.216 119.176 119.300 0.153 0.000 2.676 177 C HA 0.396 4.856 4.460 -0.000 0.000 0.416 177 C C 2.386 177.423 174.990 0.078 0.000 1.299 177 C CA 0.539 59.627 59.018 0.115 0.000 2.048 177 C CB 0.813 28.666 27.740 0.189 0.000 2.713 177 C HN 0.734 nan 8.230 nan 0.000 0.624 178 K N 2.026 122.378 120.400 -0.080 0.000 2.032 178 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 178 K C -0.454 175.855 176.600 -0.485 0.000 1.048 178 K CA 1.741 57.811 56.287 -0.361 0.000 0.927 178 K CB -0.049 32.090 32.500 -0.602 0.000 0.712 178 K HN 0.731 nan 8.250 nan 0.000 0.441 179 Y N -0.382 119.955 120.300 0.061 0.000 2.393 179 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 179 Y C -0.388 175.600 175.900 0.146 0.000 0.988 179 Y CA -1.292 56.809 58.100 0.001 0.000 1.078 179 Y CB 1.389 39.827 38.460 -0.036 0.000 1.203 179 Y HN 0.066 nan 8.280 nan 0.000 0.453 180 Y N -1.154 119.273 120.300 0.211 0.000 2.677 180 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 180 Y C -0.497 175.457 175.900 0.091 0.000 1.154 180 Y CA -1.162 57.022 58.100 0.140 0.000 1.070 180 Y CB 1.747 40.278 38.460 0.118 0.000 1.294 180 Y HN 0.563 nan 8.280 nan 0.000 0.475 181 S N -1.277 114.577 115.700 0.257 0.000 3.127 181 S HA 0.224 4.694 4.470 -0.000 0.000 0.314 181 S C 0.826 175.351 174.600 -0.125 0.000 1.238 181 S CA -0.009 58.140 58.200 -0.086 0.000 1.074 181 S CB 0.337 63.407 63.200 -0.217 0.000 1.417 181 S HN 1.254 nan 8.310 nan 0.000 0.597 182 T N 1.159 115.461 114.554 -0.421 0.000 2.714 182 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 182 T C 1.832 176.497 174.700 -0.059 0.000 1.036 182 T CA 2.202 64.026 62.100 -0.459 0.000 1.148 182 T CB -1.247 67.226 68.868 -0.658 0.000 0.856 182 T HN 0.947 nan 8.240 nan 0.000 0.462 183 A N 1.688 124.513 122.820 0.009 0.000 2.024 183 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 183 A C 2.762 180.442 177.584 0.161 0.000 1.164 183 A CA 1.898 53.996 52.037 0.103 0.000 0.643 183 A CB -1.152 17.899 19.000 0.086 0.000 0.806 183 A HN 0.999 nan 8.150 nan 0.000 0.451 184 V N -1.809 118.183 119.914 0.131 0.000 2.490 184 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 184 V C 1.696 177.907 176.094 0.196 0.000 1.061 184 V CA 2.529 64.902 62.300 0.121 0.000 1.064 184 V CB -0.742 31.075 31.823 -0.009 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.635 121.158 120.400 0.205 0.000 2.097 185 D HA -0.077 4.562 4.640 -0.000 0.000 0.197 185 D C 2.256 178.680 176.300 0.206 0.000 0.984 185 D CA 1.646 55.779 54.000 0.222 0.000 0.826 185 D CB -0.153 40.834 40.800 0.310 0.000 0.973 185 D HN 0.422 nan 8.370 nan 0.000 0.460 186 I N 0.692 121.398 120.570 0.226 0.000 2.163 186 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 186 I C 2.399 178.628 176.117 0.186 0.000 1.085 186 I CA 0.839 62.244 61.300 0.174 0.000 1.347 186 I CB -1.069 37.031 38.000 0.166 0.000 1.044 186 I HN 0.315 nan 8.210 nan 0.000 0.408 187 W N 1.934 123.285 121.300 0.086 0.000 2.325 187 W HA -0.246 4.414 4.660 -0.000 0.000 0.299 187 W C 2.492 179.092 176.519 0.135 0.000 1.215 187 W CA 1.814 59.217 57.345 0.096 0.000 1.244 187 W CB -0.286 29.220 29.460 0.076 0.000 1.140 187 W HN 0.115 nan 8.180 nan 0.000 0.523 188 S N 1.039 116.946 115.700 0.345 0.000 2.368 188 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 188 S C 1.911 176.595 174.600 0.140 0.000 1.029 188 S CA 1.370 59.738 58.200 0.280 0.000 0.988 188 S CB -0.571 62.747 63.200 0.197 0.000 0.838 188 S HN 0.243 nan 8.310 nan 0.000 0.462 189 L N 0.860 122.128 121.223 0.076 0.000 2.291 189 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 189 L C 2.526 179.436 176.870 0.065 0.000 1.120 189 L CA 0.715 55.581 54.840 0.043 0.000 0.799 189 L CB -0.966 41.099 42.059 0.011 0.000 0.925 189 L HN 0.395 nan 8.230 nan 0.000 0.446 190 G N -0.311 108.487 108.800 -0.003 0.000 2.505 190 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.214 190 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.214 190 G C 1.645 176.517 174.900 -0.047 0.000 1.237 190 G CA 0.847 45.926 45.100 -0.034 0.000 0.802 190 G HN 0.359 nan 8.290 nan 0.000 0.549 191 C N 0.487 119.692 119.300 -0.159 0.000 2.326 191 C HA -0.213 4.247 4.460 -0.000 0.000 0.269 191 C C 2.843 177.870 174.990 0.062 0.000 1.140 191 C CA 1.099 60.060 59.018 -0.096 0.000 1.798 191 C CB -1.274 26.526 27.740 0.100 0.000 2.053 191 C HN 0.482 nan 8.230 nan 0.000 0.438 192 I N -0.378 120.304 120.570 0.188 0.000 2.226 192 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 192 I C 2.329 178.561 176.117 0.192 0.000 1.100 192 I CA 1.501 62.915 61.300 0.191 0.000 1.374 192 I CB -0.543 37.524 38.000 0.111 0.000 1.057 192 I HN 0.289 nan 8.210 nan 0.000 0.413 193 F N 2.046 121.991 119.950 -0.007 0.000 2.015 193 F HA -0.358 4.169 4.527 -0.000 0.000 0.297 193 F C 2.534 178.312 175.800 -0.038 0.000 1.141 193 F CA 1.566 59.561 58.000 -0.007 0.000 1.192 193 F CB -1.218 37.756 39.000 -0.043 0.000 0.957 193 F HN 0.092 nan 8.300 nan 0.000 0.491 194 A N -0.145 122.500 122.820 -0.291 0.000 1.940 194 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 194 A C 2.276 179.717 177.584 -0.239 0.000 1.190 194 A CA 2.209 53.995 52.037 -0.418 0.000 0.647 194 A CB -1.264 17.485 19.000 -0.419 0.000 0.821 194 A HN 0.667 nan 8.150 nan 0.000 0.457 195 E N -1.156 118.975 120.200 -0.115 0.000 2.153 195 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 195 E C 1.961 178.558 176.600 -0.005 0.000 0.988 195 E CA 1.074 57.439 56.400 -0.059 0.000 0.811 195 E CB -0.145 29.577 29.700 0.037 0.000 0.746 195 E HN 0.716 nan 8.360 nan 0.000 0.466 196 M N -0.435 119.199 119.600 0.057 0.000 2.419 196 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 196 M C 2.053 178.389 176.300 0.060 0.000 1.082 196 M CA 0.486 55.861 55.300 0.126 0.000 1.119 196 M CB 0.406 33.162 32.600 0.261 0.000 1.398 196 M HN 0.039 nan 8.290 nan 0.000 0.453 197 V N -0.064 119.818 119.914 -0.053 0.000 2.379 197 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 197 V C 2.415 178.454 176.094 -0.091 0.000 1.035 197 V CA 2.212 64.457 62.300 -0.092 0.000 1.035 197 V CB -0.217 31.464 31.823 -0.236 0.000 0.673 197 V HN 0.566 nan 8.190 nan 0.000 0.457 198 T N -2.926 111.552 114.554 -0.127 0.000 3.086 198 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 198 T C 1.119 175.762 174.700 -0.095 0.000 1.074 198 T CA 0.294 62.322 62.100 -0.120 0.000 0.988 198 T CB -0.051 68.718 68.868 -0.166 0.000 0.988 198 T HN 0.534 nan 8.240 nan 0.000 0.530 199 R N -0.139 120.320 120.500 -0.069 0.000 3.977 199 R HA -0.188 4.152 4.340 -0.000 0.000 0.428 199 R C -0.366 175.896 176.300 -0.062 0.000 1.079 199 R CA 1.565 57.635 56.100 -0.051 0.000 1.269 199 R CB -2.055 28.214 30.300 -0.052 0.000 1.856 199 R HN 0.648 nan 8.270 nan 0.000 0.551 200 R N 0.174 120.614 120.500 -0.101 0.000 2.744 200 R HA 0.790 5.130 4.340 -0.000 0.000 0.279 200 R C -0.442 175.738 176.300 -0.199 0.000 0.977 200 R CA -0.456 55.565 56.100 -0.132 0.000 0.906 200 R CB 1.341 31.553 30.300 -0.148 0.000 1.197 200 R HN 0.106 nan 8.270 nan 0.000 0.463 201 A N 2.064 124.735 122.820 -0.249 0.000 2.587 201 A HA -0.025 4.295 4.320 -0.000 0.000 0.233 201 A C 0.837 178.141 177.584 -0.468 0.000 1.049 201 A CA -0.210 51.604 52.037 -0.372 0.000 0.754 201 A CB 0.055 18.648 19.000 -0.678 0.000 0.977 201 A HN 0.842 nan 8.150 nan 0.000 0.509 202 L N 1.729 122.647 121.223 -0.508 0.000 2.109 202 L HA 0.237 4.577 4.340 -0.000 0.000 0.207 202 L C -0.050 176.347 176.870 -0.788 0.000 1.086 202 L CA 1.733 56.140 54.840 -0.721 0.000 0.760 202 L CB -0.170 41.326 42.059 -0.938 0.000 0.910 202 L HN 0.564 nan 8.230 nan 0.000 0.437 203 F N 1.192 120.887 119.950 -0.425 0.000 2.872 203 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 203 F C -2.309 173.120 175.800 -0.618 0.000 1.296 203 F CA -2.594 55.177 58.000 -0.382 0.000 1.199 203 F CB 0.679 39.561 39.000 -0.197 0.000 1.687 203 F HN -0.016 nan 8.300 nan 0.000 0.604 204 P HA 0.223 nan 4.420 nan 0.000 0.214 204 P C 0.548 177.632 177.300 -0.359 0.000 1.849 204 P CA 0.175 62.388 63.100 -1.478 0.000 1.022 204 P CB 0.633 31.520 31.700 -1.355 0.000 1.912 205 G N 2.019 110.816 108.800 -0.004 0.000 2.634 205 G HA2 0.157 4.117 3.960 -0.000 0.000 0.255 205 G HA3 0.157 4.117 3.960 -0.000 0.000 0.255 205 G C 0.351 175.416 174.900 0.275 0.000 1.205 205 G CA -0.376 44.800 45.100 0.127 0.000 0.884 205 G HN 0.330 nan 8.290 nan 0.000 0.549 206 D N -2.782 117.693 120.400 0.125 0.000 2.440 206 D HA 0.240 4.880 4.640 -0.000 0.000 0.216 206 D C 0.579 176.900 176.300 0.034 0.000 1.150 206 D CA 0.304 54.365 54.000 0.101 0.000 0.832 206 D CB 0.336 41.179 40.800 0.071 0.000 0.992 206 D HN 0.550 nan 8.370 nan 0.000 0.502 207 S N -1.790 113.919 115.700 0.015 0.000 2.627 207 S HA 0.180 4.650 4.470 -0.000 0.000 0.268 207 S C 0.436 175.008 174.600 -0.047 0.000 1.130 207 S CA -0.904 57.282 58.200 -0.023 0.000 0.819 207 S CB 0.911 64.083 63.200 -0.047 0.000 1.100 207 S HN -0.099 nan 8.310 nan 0.000 0.465 208 E N 0.379 120.549 120.200 -0.050 0.000 2.033 208 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 208 E C 1.738 178.264 176.600 -0.124 0.000 1.011 208 E CA 1.756 58.119 56.400 -0.062 0.000 0.815 208 E CB -0.346 29.337 29.700 -0.029 0.000 0.755 208 E HN 0.579 nan 8.360 nan 0.000 0.451 209 I N 1.800 122.274 120.570 -0.160 0.000 2.142 209 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 209 I C 2.109 177.975 176.117 -0.418 0.000 1.078 209 I CA 1.814 62.923 61.300 -0.317 0.000 1.343 209 I CB -0.131 37.660 38.000 -0.349 0.000 1.046 209 I HN -0.011 nan 8.210 nan 0.000 0.405 210 D N -0.441 119.785 120.400 -0.290 0.000 2.190 210 D HA -0.297 4.343 4.640 -0.000 0.000 0.200 210 D C 2.111 178.324 176.300 -0.145 0.000 0.992 210 D CA 1.383 55.262 54.000 -0.201 0.000 0.854 210 D CB -0.063 40.677 40.800 -0.100 0.000 0.936 210 D HN 0.437 nan 8.370 nan 0.000 0.462 211 Q N -0.202 119.516 119.800 -0.137 0.000 2.049 211 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 211 Q C 2.242 178.072 176.000 -0.282 0.000 0.971 211 Q CA 1.101 56.819 55.803 -0.142 0.000 0.833 211 Q CB -0.424 28.272 28.738 -0.069 0.000 0.896 211 Q HN 0.387 nan 8.270 nan 0.000 0.434 212 L N -0.508 120.523 121.223 -0.319 0.000 2.021 212 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 212 L C 2.079 178.600 176.870 -0.582 0.000 1.074 212 L CA 1.332 55.848 54.840 -0.540 0.000 0.760 212 L CB -0.457 41.341 42.059 -0.435 0.000 0.889 212 L HN 0.288 nan 8.230 nan 0.000 0.433 213 F N -0.407 119.250 119.950 -0.489 0.000 2.234 213 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 213 F C 2.662 178.194 175.800 -0.445 0.000 1.089 213 F CA 0.798 58.600 58.000 -0.331 0.000 1.343 213 F CB -0.824 38.120 39.000 -0.093 0.000 1.040 213 F HN -0.080 nan 8.300 nan 0.000 0.498 214 R N 0.143 120.541 120.500 -0.171 0.000 2.127 214 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 214 R C 2.149 178.248 176.300 -0.335 0.000 1.134 214 R CA 1.470 57.443 56.100 -0.211 0.000 0.975 214 R CB -0.419 29.810 30.300 -0.119 0.000 0.865 214 R HN 0.269 nan 8.270 nan 0.000 0.447 215 I N -0.776 119.444 120.570 -0.582 0.000 2.277 215 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 215 I C 1.526 177.578 176.117 -0.109 0.000 1.094 215 I CA 0.715 61.545 61.300 -0.784 0.000 1.393 215 I CB -0.205 37.312 38.000 -0.806 0.000 1.078 215 I HN 0.026 nan 8.210 nan 0.000 0.417 216 F N 1.546 121.451 119.950 -0.074 0.000 2.126 216 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 216 F C 2.607 178.365 175.800 -0.070 0.000 1.096 216 F CA 1.267 59.303 58.000 0.060 0.000 1.255 216 F CB -1.101 37.965 39.000 0.110 0.000 0.997 216 F HN 0.004 nan 8.300 nan 0.000 0.479 217 R N -0.897 119.415 120.500 -0.312 0.000 2.189 217 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 217 R C 1.739 177.914 176.300 -0.208 0.000 1.092 217 R CA 1.592 57.311 56.100 -0.636 0.000 0.989 217 R CB -0.513 29.204 30.300 -0.971 0.000 0.876 217 R HN 0.254 nan 8.270 nan 0.000 0.457 218 T N -0.071 114.454 114.554 -0.048 0.000 3.034 218 T HA 0.178 4.528 4.350 -0.000 0.000 0.248 218 T C 1.604 176.339 174.700 0.059 0.000 1.040 218 T CA 0.338 62.445 62.100 0.012 0.000 1.107 218 T CB 0.385 69.355 68.868 0.170 0.000 0.932 218 T HN 0.077 nan 8.240 nan 0.000 0.474 219 L N 0.156 121.493 121.223 0.190 0.000 2.609 219 L HA 0.453 4.793 4.340 -0.000 0.000 0.230 219 L C 1.097 178.191 176.870 0.374 0.000 1.087 219 L CA -0.114 54.887 54.840 0.268 0.000 0.874 219 L CB 0.261 42.474 42.059 0.256 0.000 1.114 219 L HN 0.422 nan 8.230 nan 0.000 0.488 220 G N 0.076 109.089 108.800 0.355 0.000 2.629 220 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 220 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 220 G C -0.418 174.604 174.900 0.204 0.000 1.232 220 G CA -0.922 44.346 45.100 0.281 0.000 0.803 220 G HN -0.156 nan 8.290 nan 0.000 0.638 221 T N 4.269 118.845 114.554 0.035 0.000 2.834 221 T HA 0.488 4.838 4.350 -0.000 0.000 0.298 221 T C -1.363 173.134 174.700 -0.337 0.000 0.966 221 T CA 0.169 62.067 62.100 -0.337 0.000 1.141 221 T CB 1.058 69.770 68.868 -0.259 0.000 0.905 221 T HN 0.612 nan 8.240 nan 0.000 0.535 222 P HA 0.319 nan 4.420 nan 0.000 0.275 222 P C -1.164 176.017 177.300 -0.197 0.000 1.228 222 P CA -0.461 62.385 63.100 -0.422 0.000 0.786 222 P CB 0.860 32.234 31.700 -0.543 0.000 0.927 223 D N -0.228 120.122 120.400 -0.084 0.000 2.570 223 D HA 0.117 4.756 4.640 -0.000 0.000 0.244 223 D C 0.809 177.088 176.300 -0.035 0.000 1.178 223 D CA -0.763 53.189 54.000 -0.080 0.000 0.881 223 D CB 0.447 41.215 40.800 -0.053 0.000 1.453 223 D HN 0.101 nan 8.370 nan 0.000 0.447 224 E N 0.024 120.174 120.200 -0.082 0.000 2.301 224 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 224 E C 1.731 178.342 176.600 0.019 0.000 1.017 224 E CA 0.829 57.194 56.400 -0.058 0.000 0.831 224 E CB -0.045 29.609 29.700 -0.076 0.000 0.742 224 E HN 0.390 nan 8.360 nan 0.000 0.491 225 V N 0.126 120.057 119.914 0.029 0.000 2.407 225 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 225 V C 2.205 178.359 176.094 0.100 0.000 1.041 225 V CA 1.096 63.429 62.300 0.054 0.000 1.040 225 V CB 0.160 32.008 31.823 0.042 0.000 0.671 225 V HN 0.098 nan 8.190 nan 0.000 0.455 226 V N -1.549 118.438 119.914 0.121 0.000 3.506 226 V HA 0.090 4.210 4.120 -0.000 0.000 0.263 226 V C 0.217 176.493 176.094 0.303 0.000 1.203 226 V CA 0.573 62.981 62.300 0.180 0.000 1.133 226 V CB 0.516 32.437 31.823 0.163 0.000 0.802 226 V HN 0.742 nan 8.190 nan 0.000 0.459 227 W N 2.092 123.408 121.300 0.028 0.000 1.660 227 W HA 0.435 5.095 4.660 -0.000 0.000 0.312 227 W C -3.155 173.362 176.519 -0.003 0.000 0.987 227 W CA -3.086 54.284 57.345 0.041 0.000 1.268 227 W CB 0.250 29.738 29.460 0.047 0.000 1.360 227 W HN 0.082 nan 8.180 nan 0.000 0.352 228 P HA 0.154 nan 4.420 nan 0.000 0.257 228 P C 0.958 178.260 177.300 0.002 0.000 1.162 228 P CA 3.172 66.329 63.100 0.095 0.000 0.762 228 P CB 0.403 32.181 31.700 0.129 0.000 0.753 229 G N 1.738 110.446 108.800 -0.154 0.000 2.238 229 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 229 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 229 G C 0.954 175.563 174.900 -0.486 0.000 0.996 229 G CA 0.132 45.086 45.100 -0.243 0.000 0.632 229 G HN 0.409 nan 8.290 nan 0.000 0.503 230 V N 0.097 119.575 119.914 -0.728 0.000 2.278 230 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 230 V C 2.958 178.474 176.094 -0.962 0.000 1.062 230 V CA 3.371 65.079 62.300 -0.987 0.000 1.038 230 V CB -1.962 29.329 31.823 -0.886 0.000 0.646 230 V HN 1.190 nan 8.190 nan 0.000 0.447 231 T N -2.278 111.752 114.554 -0.874 0.000 3.085 231 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 231 T C 1.557 176.009 174.700 -0.413 0.000 1.127 231 T CA 1.234 62.770 62.100 -0.940 0.000 1.103 231 T CB -0.333 68.238 68.868 -0.495 0.000 0.921 231 T HN 0.549 nan 8.240 nan 0.000 0.510 232 S N 0.933 116.434 115.700 -0.332 0.000 2.535 232 S HA 0.390 4.860 4.470 -0.000 0.000 0.214 232 S C 0.719 175.235 174.600 -0.140 0.000 0.980 232 S CA -0.332 57.762 58.200 -0.177 0.000 0.907 232 S CB -0.229 62.886 63.200 -0.142 0.000 0.790 232 S HN 0.530 nan 8.310 nan 0.000 0.510 233 M N 1.851 121.339 119.600 -0.188 0.000 2.243 233 M HA 0.188 4.668 4.480 -0.000 0.000 0.341 233 M C -1.765 174.532 176.300 -0.005 0.000 1.130 233 M CA -1.808 53.432 55.300 -0.101 0.000 1.162 233 M CB -0.332 32.178 32.600 -0.150 0.000 1.497 233 M HN -0.163 nan 8.290 nan 0.000 0.456 234 P HA -0.189 nan 4.420 nan 0.000 0.215 234 P C 0.261 177.587 177.300 0.043 0.000 1.163 234 P CA 1.502 64.607 63.100 0.007 0.000 0.894 234 P CB 0.109 31.801 31.700 -0.014 0.000 0.791 235 D N -2.842 117.610 120.400 0.088 0.000 2.358 235 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 235 D C 0.160 176.573 176.300 0.189 0.000 1.123 235 D CA -0.177 53.892 54.000 0.115 0.000 0.833 235 D CB -0.386 40.486 40.800 0.119 0.000 0.946 235 D HN 0.262 nan 8.370 nan 0.000 0.505 236 Y N 2.057 122.374 120.300 0.029 0.000 2.359 236 Y HA 0.121 4.670 4.550 -0.000 0.000 0.330 236 Y C -0.052 175.621 175.900 -0.378 0.000 1.143 236 Y CA -0.070 58.013 58.100 -0.027 0.000 1.318 236 Y CB 0.574 38.990 38.460 -0.074 0.000 1.234 236 Y HN -0.385 nan 8.280 nan 0.000 0.522 237 K N 8.681 127.897 120.400 -1.972 0.000 2.450 237 K HA 0.239 4.559 4.320 -0.000 0.000 0.257 237 K C -2.123 173.486 176.600 -1.651 0.000 0.953 237 K CA -2.357 52.983 56.287 -1.577 0.000 0.844 237 K CB 1.631 33.489 32.500 -1.071 0.000 1.103 237 K HN 0.452 nan 8.250 nan 0.000 0.429 238 P HA -0.157 nan 4.420 nan 0.000 0.221 238 P C 0.657 177.758 177.300 -0.332 0.000 1.145 238 P CA 1.119 63.983 63.100 -0.394 0.000 0.795 238 P CB 0.265 31.883 31.700 -0.136 0.000 0.775 239 S N -2.086 113.405 115.700 -0.349 0.000 2.607 239 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 239 S C 0.650 175.203 174.600 -0.079 0.000 0.969 239 S CA -0.428 57.663 58.200 -0.181 0.000 0.927 239 S CB -1.080 62.049 63.200 -0.117 0.000 0.772 239 S HN -0.153 nan 8.310 nan 0.000 0.533 240 F N 3.651 123.479 119.950 -0.203 0.000 2.623 240 F HA 0.248 4.775 4.527 -0.000 0.000 0.386 240 F C -2.039 173.541 175.800 -0.367 0.000 1.068 240 F CA -2.563 55.317 58.000 -0.200 0.000 1.265 240 F CB -0.898 37.985 39.000 -0.195 0.000 1.026 240 F HN 0.045 nan 8.300 nan 0.000 0.568 241 P HA 0.010 nan 4.420 nan 0.000 0.266 241 P C -0.848 176.011 177.300 -0.735 0.000 1.195 241 P CA 0.093 62.706 63.100 -0.810 0.000 0.768 241 P CB 0.360 31.040 31.700 -1.700 0.000 0.838 242 K N 3.047 123.115 120.400 -0.554 0.000 2.300 242 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 242 K C -0.396 176.031 176.600 -0.288 0.000 1.083 242 K CA -0.375 55.724 56.287 -0.313 0.000 0.958 242 K CB 0.752 33.140 32.500 -0.187 0.000 1.318 242 K HN 0.479 nan 8.250 nan 0.000 0.448 243 W N 1.083 122.322 121.300 -0.102 0.000 2.332 243 W HA 0.473 5.133 4.660 -0.000 0.000 0.351 243 W C 0.358 176.862 176.519 -0.025 0.000 1.195 243 W CA -0.826 56.489 57.345 -0.051 0.000 1.334 243 W CB 1.365 30.807 29.460 -0.030 0.000 1.206 243 W HN 0.440 nan 8.180 nan 0.000 0.637 244 A N 1.760 124.741 122.820 0.268 0.000 2.299 244 A HA 0.594 4.914 4.320 -0.000 0.000 0.332 244 A C -0.199 177.482 177.584 0.161 0.000 1.131 244 A CA -0.882 51.250 52.037 0.158 0.000 0.844 244 A CB 0.899 19.965 19.000 0.110 0.000 1.251 244 A HN 0.644 nan 8.150 nan 0.000 0.486 245 R N 0.920 121.504 120.500 0.139 0.000 2.449 245 R HA 0.148 4.488 4.340 -0.000 0.000 0.296 245 R C -0.357 176.005 176.300 0.103 0.000 1.047 245 R CA 0.204 56.390 56.100 0.144 0.000 1.018 245 R CB 0.210 30.607 30.300 0.163 0.000 0.962 245 R HN 0.799 nan 8.270 nan 0.000 0.428 246 Q N 2.420 122.257 119.800 0.062 0.000 2.259 246 Q HA 0.031 4.371 4.340 -0.000 0.000 0.249 246 Q C -0.864 175.156 176.000 0.033 0.000 0.914 246 Q CA -0.335 55.477 55.803 0.015 0.000 0.904 246 Q CB 1.377 30.080 28.738 -0.058 0.000 1.213 246 Q HN 0.580 nan 8.270 nan 0.000 0.428 247 D N 0.605 121.034 120.400 0.049 0.000 2.455 247 D HA -0.046 4.594 4.640 -0.000 0.000 0.241 247 D C -0.119 176.235 176.300 0.090 0.000 1.138 247 D CA 0.211 54.272 54.000 0.102 0.000 0.877 247 D CB 0.485 41.327 40.800 0.069 0.000 1.187 247 D HN 0.370 nan 8.370 nan 0.000 0.451 248 F N 1.384 121.309 119.950 -0.041 0.000 2.722 248 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 248 F C 2.350 178.103 175.800 -0.078 0.000 1.175 248 F CA 0.374 58.331 58.000 -0.072 0.000 1.462 248 F CB -0.340 38.611 39.000 -0.082 0.000 1.111 248 F HN 0.339 nan 8.300 nan 0.000 0.592 249 S N -0.961 114.786 115.700 0.078 0.000 2.414 249 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 249 S C 1.765 176.347 174.600 -0.030 0.000 1.022 249 S CA 0.495 58.707 58.200 0.020 0.000 0.958 249 S CB -0.191 63.022 63.200 0.021 0.000 0.797 249 S HN 0.356 nan 8.310 nan 0.000 0.493 250 K N 0.696 121.066 120.400 -0.051 0.000 2.379 250 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 250 K C 1.511 178.030 176.600 -0.135 0.000 1.031 250 K CA 0.259 56.498 56.287 -0.079 0.000 1.037 250 K CB 0.132 32.591 32.500 -0.069 0.000 0.824 250 K HN 0.215 nan 8.250 nan 0.000 0.516 251 V N 0.408 120.212 119.914 -0.184 0.000 2.379 251 V HA -0.064 4.056 4.120 -0.000 0.000 0.243 251 V C 1.064 176.998 176.094 -0.266 0.000 1.035 251 V CA 1.030 63.148 62.300 -0.303 0.000 1.035 251 V CB 0.361 31.838 31.823 -0.576 0.000 0.673 251 V HN -0.078 nan 8.190 nan 0.000 0.457 252 V N 0.879 120.681 119.914 -0.188 0.000 2.502 252 V HA 0.250 4.370 4.120 -0.000 0.000 0.261 252 V C -1.853 174.180 176.094 -0.101 0.000 0.996 252 V CA -0.726 61.474 62.300 -0.167 0.000 1.095 252 V CB 0.730 32.444 31.823 -0.183 0.000 1.325 252 V HN 0.339 nan 8.190 nan 0.000 0.574 253 P HA -0.102 nan 4.420 nan 0.000 0.216 253 P C -1.238 176.037 177.300 -0.042 0.000 1.157 253 P CA 1.834 64.901 63.100 -0.054 0.000 0.880 253 P CB -0.760 30.907 31.700 -0.056 0.000 0.791 254 P HA -0.064 nan 4.420 nan 0.000 0.220 254 P C 0.476 177.768 177.300 -0.013 0.000 1.148 254 P CA 0.656 63.739 63.100 -0.029 0.000 0.803 254 P CB -0.240 31.440 31.700 -0.033 0.000 0.782 255 L N 0.735 121.935 121.223 -0.038 0.000 2.473 255 L HA 0.093 4.433 4.340 -0.000 0.000 0.268 255 L C 0.739 177.621 176.870 0.020 0.000 1.215 255 L CA 0.243 55.074 54.840 -0.014 0.000 0.823 255 L CB -0.141 41.862 42.059 -0.092 0.000 1.099 255 L HN 0.026 nan 8.230 nan 0.000 0.483 256 D N -0.739 119.699 120.400 0.062 0.000 2.494 256 D HA 0.195 4.835 4.640 -0.000 0.000 0.259 256 D C 0.743 177.071 176.300 0.047 0.000 1.109 256 D CA -0.538 53.498 54.000 0.060 0.000 1.040 256 D CB 0.395 41.251 40.800 0.093 0.000 1.175 256 D HN 0.603 nan 8.370 nan 0.000 0.584 257 E N -0.491 119.734 120.200 0.042 0.000 2.065 257 E HA -0.330 4.020 4.350 -0.000 0.000 0.201 257 E C 0.975 177.596 176.600 0.035 0.000 1.016 257 E CA 1.875 58.290 56.400 0.026 0.000 0.818 257 E CB -0.052 29.663 29.700 0.025 0.000 0.749 257 E HN 0.467 nan 8.360 nan 0.000 0.453 258 D N -0.764 119.695 120.400 0.099 0.000 2.117 258 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 258 D C 1.827 178.136 176.300 0.016 0.000 0.987 258 D CA 1.296 55.400 54.000 0.173 0.000 0.829 258 D CB -0.663 40.311 40.800 0.290 0.000 0.961 258 D HN 0.392 nan 8.370 nan 0.000 0.460 259 G N 0.427 109.212 108.800 -0.024 0.000 2.422 259 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 259 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 259 G C 1.810 176.531 174.900 -0.299 0.000 1.146 259 G CA 0.450 45.294 45.100 -0.428 0.000 0.769 259 G HN 0.225 nan 8.290 nan 0.000 0.547 260 R N 0.271 120.679 120.500 -0.153 0.000 2.092 260 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 260 R C 3.048 179.186 176.300 -0.270 0.000 1.119 260 R CA 1.415 57.425 56.100 -0.151 0.000 0.970 260 R CB -0.237 30.015 30.300 -0.080 0.000 0.864 260 R HN 0.472 nan 8.270 nan 0.000 0.440 261 S N 0.704 116.289 115.700 -0.193 0.000 2.345 261 S HA -0.141 4.329 4.470 -0.000 0.000 0.220 261 S C 1.958 176.429 174.600 -0.215 0.000 1.031 261 S CA 0.988 59.094 58.200 -0.156 0.000 0.996 261 S CB -0.317 62.914 63.200 0.050 0.000 0.882 261 S HN 0.229 nan 8.310 nan 0.000 0.445 262 L N 1.388 122.358 121.223 -0.422 0.000 1.978 262 L HA -0.079 4.261 4.340 -0.000 0.000 0.218 262 L C 2.436 179.166 176.870 -0.233 0.000 1.075 262 L CA 2.242 56.739 54.840 -0.572 0.000 0.767 262 L CB -1.153 40.375 42.059 -0.886 0.000 0.890 262 L HN 0.518 nan 8.230 nan 0.000 0.434 263 L N -0.699 120.447 121.223 -0.128 0.000 2.013 263 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 263 L C 2.790 179.641 176.870 -0.031 0.000 1.073 263 L CA 2.344 57.190 54.840 0.010 0.000 0.753 263 L CB -0.890 41.198 42.059 0.049 0.000 0.890 263 L HN 0.650 nan 8.230 nan 0.000 0.432 264 S N -1.460 114.123 115.700 -0.196 0.000 2.383 264 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 264 S C 1.830 176.457 174.600 0.046 0.000 1.026 264 S CA 1.206 59.276 58.200 -0.218 0.000 0.981 264 S CB -0.677 62.132 63.200 -0.653 0.000 0.818 264 S HN 0.714 nan 8.310 nan 0.000 0.472 265 Q N 0.740 120.574 119.800 0.058 0.000 2.230 265 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 265 Q C 2.164 178.223 176.000 0.100 0.000 0.963 265 Q CA 1.230 57.135 55.803 0.171 0.000 0.866 265 Q CB -0.467 28.287 28.738 0.026 0.000 0.931 265 Q HN 0.666 nan 8.270 nan 0.000 0.452 266 M N -0.147 119.469 119.600 0.027 0.000 2.630 266 M HA -0.003 4.477 4.480 -0.000 0.000 0.254 266 M C 1.083 177.383 176.300 0.001 0.000 1.092 266 M CA 1.067 56.379 55.300 0.020 0.000 1.087 266 M CB 0.151 32.746 32.600 -0.009 0.000 1.453 266 M HN 0.164 nan 8.290 nan 0.000 0.509 267 L N -1.429 119.790 121.223 -0.007 0.000 3.184 267 L HA 0.255 4.595 4.340 -0.000 0.000 0.283 267 L C -0.068 176.842 176.870 0.067 0.000 1.218 267 L CA -0.402 54.341 54.840 -0.162 0.000 1.028 267 L CB 0.007 41.865 42.059 -0.335 0.000 1.400 267 L HN 0.135 nan 8.230 nan 0.000 0.591 268 H N -1.124 117.960 119.070 0.024 0.000 3.038 268 H HA -0.090 4.466 4.556 -0.000 0.000 0.338 268 H C 0.643 175.977 175.328 0.011 0.000 1.041 268 H CA 1.144 57.207 56.048 0.025 0.000 1.394 268 H CB 0.555 30.329 29.762 0.021 0.000 1.357 268 H HN 0.001 nan 8.280 nan 0.000 0.600 269 Y N 0.247 120.580 120.300 0.055 0.000 2.200 269 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 269 Y C 1.311 176.703 175.900 -0.845 0.000 1.137 269 Y CA 1.528 59.496 58.100 -0.221 0.000 1.163 269 Y CB 0.082 38.513 38.460 -0.049 0.000 0.988 269 Y HN 0.621 nan 8.280 nan 0.000 0.518 270 D N 0.517 120.645 120.400 -0.452 0.000 2.338 270 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 270 D C -2.044 174.067 176.300 -0.315 0.000 1.237 270 D CA -2.123 51.455 54.000 -0.703 0.000 0.883 270 D CB 1.261 41.940 40.800 -0.201 0.000 1.087 270 D HN 0.031 nan 8.370 nan 0.000 0.485 271 P HA -0.107 nan 4.420 nan 0.000 0.220 271 P C 0.788 178.084 177.300 -0.007 0.000 1.144 271 P CA 0.781 63.840 63.100 -0.067 0.000 0.800 271 P CB 0.290 32.003 31.700 0.022 0.000 0.772 272 N N -1.355 117.345 118.700 -0.000 0.000 2.412 272 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 272 N C 1.211 176.722 175.510 0.002 0.000 1.101 272 N CA 0.659 53.724 53.050 0.024 0.000 0.881 272 N CB 0.172 38.692 38.487 0.056 0.000 0.969 272 N HN 0.171 nan 8.380 nan 0.000 0.459 273 K N 0.337 120.723 120.400 -0.023 0.000 2.380 273 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 273 K C 0.568 177.074 176.600 -0.156 0.000 1.070 273 K CA -0.220 56.016 56.287 -0.085 0.000 1.040 273 K CB 1.018 33.481 32.500 -0.062 0.000 0.903 273 K HN 0.051 nan 8.250 nan 0.000 0.549 274 R N 2.064 122.537 120.500 -0.045 0.000 2.522 274 R HA 0.084 4.424 4.340 -0.000 0.000 0.284 274 R C 0.314 176.610 176.300 -0.006 0.000 1.032 274 R CA -0.014 56.089 56.100 0.005 0.000 1.049 274 R CB 0.140 30.496 30.300 0.093 0.000 0.956 274 R HN 0.059 nan 8.270 nan 0.000 0.422 275 I N 2.840 123.403 120.570 -0.011 0.000 3.003 275 I HA -0.147 4.022 4.170 -0.000 0.000 0.294 275 I C 0.208 176.361 176.117 0.060 0.000 1.237 275 I CA 0.898 62.208 61.300 0.018 0.000 1.417 275 I CB 0.630 38.648 38.000 0.030 0.000 1.340 275 I HN 0.783 nan 8.210 nan 0.000 0.594 276 S N 5.483 121.228 115.700 0.075 0.000 2.509 276 S HA 0.530 5.000 4.470 -0.000 0.000 0.297 276 S C 0.833 175.498 174.600 0.109 0.000 1.118 276 S CA -0.262 58.002 58.200 0.106 0.000 1.074 276 S CB 1.827 65.089 63.200 0.104 0.000 1.038 276 S HN 0.851 nan 8.310 nan 0.000 0.498 277 A N 3.582 126.473 122.820 0.118 0.000 1.929 277 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 277 A C 2.189 179.807 177.584 0.057 0.000 1.211 277 A CA 2.325 54.400 52.037 0.063 0.000 0.657 277 A CB -1.085 17.922 19.000 0.013 0.000 0.827 277 A HN 0.943 nan 8.150 nan 0.000 0.462 278 K N -0.019 120.427 120.400 0.077 0.000 1.973 278 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 278 K C 2.168 178.826 176.600 0.096 0.000 1.047 278 K CA 1.934 58.265 56.287 0.073 0.000 0.937 278 K CB -0.868 31.683 32.500 0.084 0.000 0.721 278 K HN 0.400 nan 8.250 nan 0.000 0.440 279 A N 1.363 124.246 122.820 0.105 0.000 1.948 279 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 279 A C 2.458 180.152 177.584 0.182 0.000 1.177 279 A CA 2.555 54.665 52.037 0.123 0.000 0.636 279 A CB -0.840 18.219 19.000 0.099 0.000 0.815 279 A HN 0.613 nan 8.150 nan 0.000 0.449 280 A N -0.230 122.702 122.820 0.185 0.000 1.858 280 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 280 A C 2.084 179.939 177.584 0.452 0.000 1.190 280 A CA 1.429 53.630 52.037 0.273 0.000 0.617 280 A CB -0.767 18.361 19.000 0.213 0.000 0.827 280 A HN 0.484 nan 8.150 nan 0.000 0.443 281 L N -1.117 120.278 121.223 0.287 0.000 2.198 281 L HA -0.330 4.010 4.340 -0.000 0.000 0.218 281 L C 2.567 179.691 176.870 0.424 0.000 1.084 281 L CA 1.449 56.421 54.840 0.220 0.000 0.779 281 L CB -0.393 41.667 42.059 0.001 0.000 0.890 281 L HN 0.514 nan 8.230 nan 0.000 0.439 282 A N -2.753 120.271 122.820 0.339 0.000 2.345 282 A HA 0.007 4.327 4.320 -0.000 0.000 0.225 282 A C 0.827 178.586 177.584 0.293 0.000 1.243 282 A CA -0.266 51.943 52.037 0.288 0.000 0.875 282 A CB -0.446 18.659 19.000 0.175 0.000 0.929 282 A HN 0.336 nan 8.150 nan 0.000 0.502 283 H N 0.832 120.061 119.070 0.265 0.000 2.790 283 H HA 0.119 4.674 4.556 -0.000 0.000 0.358 283 H C -1.819 173.579 175.328 0.117 0.000 1.103 283 H CA -1.115 55.016 56.048 0.139 0.000 1.426 283 H CB 1.251 31.056 29.762 0.071 0.000 1.424 283 H HN 0.008 nan 8.280 nan 0.000 0.599 284 P HA -0.165 nan 4.420 nan 0.000 0.219 284 P C 1.385 178.774 177.300 0.148 0.000 1.146 284 P CA 0.820 63.934 63.100 0.023 0.000 0.808 284 P CB -0.224 31.417 31.700 -0.099 0.000 0.779 285 F N -0.577 119.436 119.950 0.105 0.000 2.287 285 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 285 F C 1.312 176.983 175.800 -0.215 0.000 1.069 285 F CA 1.343 59.264 58.000 -0.130 0.000 1.372 285 F CB -0.534 38.233 39.000 -0.389 0.000 1.056 285 F HN -0.175 nan 8.300 nan 0.000 0.523 286 F N 0.650 120.648 119.950 0.081 0.000 2.727 286 F HA 0.063 4.590 4.527 -0.000 0.000 0.302 286 F C 2.291 177.973 175.800 -0.197 0.000 1.097 286 F CA 0.319 58.232 58.000 -0.145 0.000 1.330 286 F CB -1.112 37.908 39.000 0.034 0.000 1.084 286 F HN 0.144 nan 8.300 nan 0.000 0.578 287 Q N 0.678 120.499 119.800 0.036 0.000 2.133 287 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 287 Q C 0.445 176.402 176.000 -0.071 0.000 0.991 287 Q CA 2.114 57.912 55.803 -0.008 0.000 0.867 287 Q CB -0.801 27.934 28.738 -0.005 0.000 0.911 287 Q HN 0.421 nan 8.270 nan 0.000 0.417 288 D N 0.766 121.096 120.400 -0.115 0.000 2.525 288 D HA 0.132 4.772 4.640 -0.000 0.000 0.229 288 D C 0.176 176.370 176.300 -0.176 0.000 1.202 288 D CA -0.478 53.445 54.000 -0.129 0.000 0.828 288 D CB 0.132 40.865 40.800 -0.110 0.000 1.008 288 D HN 0.137 nan 8.370 nan 0.000 0.493 289 V N 1.217 120.986 119.914 -0.241 0.000 2.963 289 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 289 V C 0.422 176.373 176.094 -0.239 0.000 1.077 289 V CA 0.794 62.913 62.300 -0.302 0.000 1.124 289 V CB 1.069 32.542 31.823 -0.583 0.000 0.987 289 V HN 0.632 nan 8.190 nan 0.000 0.487 290 T N 2.739 117.180 114.554 -0.189 0.000 2.654 290 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 290 T C -0.545 174.090 174.700 -0.108 0.000 1.062 290 T CA -0.745 61.275 62.100 -0.133 0.000 1.041 290 T CB 1.497 70.305 68.868 -0.099 0.000 1.417 290 T HN 0.656 nan 8.240 nan 0.000 0.510 291 K N 1.806 122.158 120.400 -0.079 0.000 2.800 291 K HA 0.411 4.731 4.320 -0.000 0.000 0.185 291 K C -2.620 173.934 176.600 -0.078 0.000 1.082 291 K CA -1.719 54.528 56.287 -0.067 0.000 0.978 291 K CB 0.151 32.630 32.500 -0.035 0.000 1.364 291 K HN 0.375 nan 8.250 nan 0.000 0.592 292 P HA 0.011 nan 4.420 nan 0.000 0.271 292 P C -0.738 176.500 177.300 -0.103 0.000 1.216 292 P CA -0.446 62.599 63.100 -0.091 0.000 0.776 292 P CB 0.987 32.629 31.700 -0.097 0.000 0.881 293 V N 5.504 125.380 119.914 -0.063 0.000 2.432 293 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 293 V C -1.355 174.728 176.094 -0.018 0.000 1.043 293 V CA -1.195 61.075 62.300 -0.051 0.000 0.925 293 V CB 0.625 32.425 31.823 -0.037 0.000 0.985 293 V HN 0.674 nan 8.190 nan 0.000 0.466 294 P HA 0.192 nan 4.420 nan 0.000 0.276 294 P C -0.947 176.467 177.300 0.191 0.000 1.252 294 P CA -0.451 62.730 63.100 0.136 0.000 0.802 294 P CB 0.762 32.538 31.700 0.127 0.000 1.035 295 H N 1.545 120.723 119.070 0.179 0.000 2.705 295 H HA 0.467 5.023 4.556 -0.000 0.000 0.291 295 H C -0.698 174.732 175.328 0.168 0.000 1.085 295 H CA -0.148 55.973 56.048 0.122 0.000 1.357 295 H CB -0.423 29.388 29.762 0.082 0.000 1.419 295 H HN 0.255 nan 8.280 nan 0.000 0.462 296 L N 0.000 121.482 121.223 0.431 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 55.036 54.840 0.328 0.000 0.813 296 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502