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 2c5o_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 AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.434 32.600 -0.277 0.000 1.302 2 E N 1.516 121.702 120.200 -0.024 0.000 2.171 2 E HA -0.121 4.228 4.350 -0.001 0.000 0.197 2 E C 1.259 177.800 176.600 -0.099 0.000 0.997 2 E CA 1.620 57.990 56.400 -0.050 0.000 0.810 2 E CB -0.360 29.310 29.700 -0.050 0.000 0.738 2 E HN 0.440 nan 8.360 nan 0.000 0.467 3 N N -0.357 118.232 118.700 -0.186 0.000 2.398 3 N HA 0.065 4.804 4.740 -0.001 0.000 0.188 3 N C -0.716 174.461 175.510 -0.554 0.000 1.122 3 N CA 0.338 53.153 53.050 -0.392 0.000 0.866 3 N CB 0.230 38.413 38.487 -0.506 0.000 0.970 3 N HN 0.083 nan 8.380 nan 0.000 0.462 4 F N 0.668 120.567 119.950 -0.086 0.000 2.443 4 F HA 0.321 4.848 4.527 -0.001 0.000 0.335 4 F C 0.566 176.319 175.800 -0.078 0.000 1.104 4 F CA -1.173 56.778 58.000 -0.080 0.000 1.013 4 F CB 1.476 40.418 39.000 -0.098 0.000 1.136 4 F HN -0.178 nan 8.300 nan 0.000 0.470 5 Q N 3.426 123.291 119.800 0.108 0.000 2.357 5 Q HA 0.354 4.693 4.340 -0.001 0.000 0.266 5 Q C -1.090 174.937 176.000 0.044 0.000 1.021 5 Q CA -0.806 55.021 55.803 0.041 0.000 0.784 5 Q CB 1.301 30.040 28.738 0.002 0.000 1.243 5 Q HN 0.519 nan 8.270 nan 0.000 0.465 6 K N 2.344 122.748 120.400 0.007 0.000 2.484 6 K HA 0.047 4.366 4.320 -0.001 0.000 0.280 6 K C -0.013 176.594 176.600 0.012 0.000 1.013 6 K CA 0.198 56.476 56.287 -0.015 0.000 1.029 6 K CB 0.760 33.177 32.500 -0.139 0.000 0.902 6 K HN 0.648 nan 8.250 nan 0.000 0.481 7 V N 2.489 122.429 119.914 0.042 0.000 3.151 7 V HA 0.033 4.152 4.120 -0.001 0.000 0.241 7 V C -0.092 176.043 176.094 0.068 0.000 1.173 7 V CA 0.732 63.048 62.300 0.028 0.000 1.154 7 V CB -0.056 31.754 31.823 -0.021 0.000 0.898 7 V HN 0.986 nan 8.190 nan 0.000 0.473 8 E N -0.474 119.811 120.200 0.142 0.000 2.393 8 E HA 0.242 4.591 4.350 -0.001 0.000 0.282 8 E C -1.107 175.627 176.600 0.223 0.000 1.096 8 E CA -0.828 55.672 56.400 0.167 0.000 0.866 8 E CB 1.259 31.003 29.700 0.073 0.000 1.232 8 E HN 0.033 nan 8.360 nan 0.000 0.431 9 K N 2.592 123.072 120.400 0.134 0.000 2.298 9 K HA 0.246 4.566 4.320 -0.001 0.000 0.280 9 K C 0.695 177.226 176.600 -0.114 0.000 1.032 9 K CA -0.059 56.114 56.287 -0.189 0.000 0.958 9 K CB 0.558 32.915 32.500 -0.239 0.000 0.978 9 K HN 0.667 nan 8.250 nan 0.000 0.472 10 I N -0.210 120.268 120.570 -0.153 0.000 4.312 10 I HA 0.385 4.554 4.170 -0.001 0.000 0.324 10 I C 0.599 176.671 176.117 -0.075 0.000 1.298 10 I CA -0.311 60.959 61.300 -0.049 0.000 1.231 10 I CB 0.909 38.943 38.000 0.056 0.000 1.152 10 I HN 0.649 nan 8.210 nan 0.000 0.421 11 G N 0.828 109.549 108.800 -0.132 0.000 2.489 11 G HA2 0.523 4.482 3.960 -0.001 0.000 0.305 11 G HA3 0.523 4.482 3.960 -0.001 0.000 0.305 11 G C -2.059 172.759 174.900 -0.138 0.000 1.311 11 G CA -0.491 44.540 45.100 -0.114 0.000 0.813 11 G HN 0.151 nan 8.290 nan 0.000 0.480 12 E N -1.417 118.717 120.200 -0.111 0.000 2.288 12 E HA 0.640 4.990 4.350 -0.001 0.000 0.268 12 E C 0.307 176.832 176.600 -0.125 0.000 0.885 12 E CA -0.180 56.156 56.400 -0.107 0.000 0.767 12 E CB 2.306 31.957 29.700 -0.082 0.000 1.220 12 E HN 0.783 nan 8.360 nan 0.000 0.427 13 G N -0.208 108.497 108.800 -0.159 0.000 3.107 13 G HA2 0.411 4.371 3.960 -0.001 0.000 0.232 13 G HA3 0.411 4.371 3.960 -0.001 0.000 0.232 13 G C -0.574 174.173 174.900 -0.255 0.000 1.339 13 G CA -0.564 44.406 45.100 -0.218 0.000 1.033 13 G HN 0.528 nan 8.290 nan 0.000 0.567 14 T N -1.493 112.857 114.554 -0.341 0.000 2.792 14 T HA 0.148 4.498 4.350 -0.001 0.000 0.286 14 T C 0.784 175.062 174.700 -0.704 0.000 0.970 14 T CA 1.129 63.002 62.100 -0.378 0.000 1.187 14 T CB -0.605 68.078 68.868 -0.309 0.000 0.915 14 T HN 1.865 nan 8.240 nan 0.000 0.529 15 Y N 0.833 121.135 120.300 0.002 0.000 3.021 15 Y HA -0.266 4.283 4.550 -0.001 0.000 0.469 15 Y C 0.924 176.822 175.900 -0.002 0.000 1.266 15 Y CA 1.271 59.373 58.100 0.003 0.000 2.486 15 Y CB -2.139 36.326 38.460 0.009 0.000 0.892 15 Y HN 2.074 nan 8.280 nan 0.000 0.506 16 G N 0.054 108.866 108.800 0.020 0.000 2.615 16 G HA2 0.166 4.125 3.960 -0.001 0.000 0.218 16 G HA3 0.166 4.125 3.960 -0.001 0.000 0.218 16 G C -0.277 174.648 174.900 0.041 0.000 1.339 16 G CA 0.832 45.928 45.100 -0.005 0.000 0.884 16 G HN 1.672 nan 8.290 nan 0.000 0.559 17 V N -2.161 117.750 119.914 -0.006 0.000 3.243 17 V HA 0.038 4.157 4.120 -0.001 0.000 0.252 17 V C 1.061 177.114 176.094 -0.068 0.000 1.835 17 V CA 0.931 63.183 62.300 -0.080 0.000 1.701 17 V CB -0.855 30.933 31.823 -0.058 0.000 0.846 17 V HN 1.641 nan 8.190 nan 0.000 0.416 18 V N 6.195 125.993 119.914 -0.194 0.000 2.409 18 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 18 V C -0.501 175.418 176.094 -0.291 0.000 1.020 18 V CA -0.609 61.630 62.300 -0.101 0.000 0.848 18 V CB 1.619 33.410 31.823 -0.054 0.000 0.990 18 V HN 0.704 nan 8.190 nan 0.000 0.430 19 Y N 2.596 122.948 120.300 0.086 0.000 2.387 19 Y HA 0.468 5.017 4.550 -0.001 0.000 0.336 19 Y C 0.453 176.399 175.900 0.076 0.000 1.067 19 Y CA -0.686 57.458 58.100 0.073 0.000 1.114 19 Y CB 1.583 40.084 38.460 0.068 0.000 1.208 19 Y HN 0.511 nan 8.280 nan 0.000 0.458 20 K N 2.164 122.678 120.400 0.189 0.000 2.270 20 K HA 0.711 5.030 4.320 -0.001 0.000 0.276 20 K C -0.957 175.674 176.600 0.051 0.000 1.023 20 K CA -0.086 56.232 56.287 0.053 0.000 0.955 20 K CB 0.398 32.823 32.500 -0.125 0.000 0.975 20 K HN 0.832 nan 8.250 nan 0.000 0.471 21 A N 3.584 126.410 122.820 0.009 0.000 2.609 21 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 21 A C -1.574 176.056 177.584 0.076 0.000 1.096 21 A CA -0.987 51.087 52.037 0.062 0.000 0.684 21 A CB 1.417 20.477 19.000 0.099 0.000 1.282 21 A HN 0.885 nan 8.150 nan 0.000 0.412 22 R N 1.623 122.196 120.500 0.121 0.000 2.575 22 R HA 0.388 4.727 4.340 -0.001 0.000 0.293 22 R C -1.365 174.992 176.300 0.095 0.000 0.983 22 R CA -0.633 55.515 56.100 0.079 0.000 0.887 22 R CB 1.353 31.652 30.300 -0.002 0.000 1.184 22 R HN 0.717 nan 8.270 nan 0.000 0.445 23 N N 3.497 122.226 118.700 0.047 0.000 2.452 23 N HA 0.009 4.748 4.740 -0.001 0.000 0.266 23 N C -0.061 175.343 175.510 -0.177 0.000 1.175 23 N CA 0.257 53.184 53.050 -0.205 0.000 0.945 23 N CB 1.198 39.583 38.487 -0.171 0.000 1.063 23 N HN 0.697 nan 8.380 nan 0.000 0.472 24 K N 3.108 123.372 120.400 -0.228 0.000 2.365 24 K HA 0.026 4.345 4.320 -0.001 0.000 0.199 24 K C 1.283 177.807 176.600 -0.126 0.000 1.045 24 K CA 0.792 56.994 56.287 -0.141 0.000 0.962 24 K CB 0.396 32.816 32.500 -0.134 0.000 0.759 24 K HN 0.538 nan 8.250 nan 0.000 0.469 25 L N -0.426 120.702 121.223 -0.158 0.000 2.286 25 L HA -0.017 4.322 4.340 -0.001 0.000 0.203 25 L C 2.263 179.082 176.870 -0.086 0.000 1.068 25 L CA 0.999 55.769 54.840 -0.116 0.000 0.811 25 L CB 0.017 42.001 42.059 -0.126 0.000 0.989 25 L HN 0.181 nan 8.230 nan 0.000 0.467 26 T N -4.554 109.946 114.554 -0.090 0.000 3.023 26 T HA 0.292 4.641 4.350 -0.001 0.000 0.253 26 T C 1.427 176.106 174.700 -0.035 0.000 1.038 26 T CA 0.529 62.597 62.100 -0.053 0.000 0.962 26 T CB 0.950 69.793 68.868 -0.041 0.000 1.018 26 T HN 0.389 nan 8.240 nan 0.000 0.521 27 G N 1.453 110.227 108.800 -0.042 0.000 2.199 27 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 27 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 27 G C -0.090 174.810 174.900 0.000 0.000 0.982 27 G CA 0.272 45.359 45.100 -0.022 0.000 0.632 27 G HN 0.899 nan 8.290 nan 0.000 0.529 28 E N 0.374 120.584 120.200 0.016 0.000 2.415 28 E HA 0.404 4.753 4.350 -0.001 0.000 0.262 28 E C 0.248 176.892 176.600 0.074 0.000 1.038 28 E CA -0.268 56.165 56.400 0.055 0.000 0.921 28 E CB 0.689 30.440 29.700 0.085 0.000 0.950 28 E HN 0.193 nan 8.360 nan 0.000 0.438 29 V N 5.502 125.458 119.914 0.069 0.000 2.427 29 V HA 0.386 4.506 4.120 -0.001 0.000 0.286 29 V C 0.025 176.191 176.094 0.119 0.000 1.034 29 V CA -0.389 61.926 62.300 0.025 0.000 0.893 29 V CB 1.036 32.792 31.823 -0.111 0.000 0.982 29 V HN 0.588 nan 8.190 nan 0.000 0.452 30 V N 1.933 121.914 119.914 0.112 0.000 3.130 30 V HA 1.030 5.150 4.120 -0.001 0.000 0.310 30 V C -0.251 175.974 176.094 0.218 0.000 1.158 30 V CA -1.017 61.401 62.300 0.197 0.000 1.029 30 V CB 2.030 33.936 31.823 0.139 0.000 1.057 30 V HN 1.047 nan 8.190 nan 0.000 0.436 31 A N 2.752 125.755 122.820 0.305 0.000 2.288 31 A HA 0.850 5.169 4.320 -0.001 0.000 0.320 31 A C -0.674 177.066 177.584 0.261 0.000 1.217 31 A CA -0.644 51.575 52.037 0.304 0.000 0.840 31 A CB 0.669 19.854 19.000 0.309 0.000 1.179 31 A HN 0.962 nan 8.150 nan 0.000 0.504 32 L N 2.720 124.076 121.223 0.222 0.000 2.298 32 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 32 L C 0.230 177.280 176.870 0.301 0.000 1.013 32 L CA -0.411 54.553 54.840 0.207 0.000 0.824 32 L CB 1.642 43.794 42.059 0.156 0.000 1.221 32 L HN 0.754 nan 8.230 nan 0.000 0.418 33 K N 4.936 125.533 120.400 0.328 0.000 2.281 33 K HA 0.267 4.586 4.320 -0.001 0.000 0.272 33 K C -0.624 176.102 176.600 0.210 0.000 1.048 33 K CA -0.613 55.853 56.287 0.298 0.000 0.898 33 K CB 1.051 33.808 32.500 0.428 0.000 1.128 33 K HN 0.414 nan 8.250 nan 0.000 0.460 34 K N 5.835 126.318 120.400 0.139 0.000 2.263 34 K HA 0.247 4.566 4.320 -0.001 0.000 0.272 34 K C -0.973 175.591 176.600 -0.061 0.000 1.033 34 K CA -0.605 55.616 56.287 -0.111 0.000 0.884 34 K CB 0.640 33.108 32.500 -0.053 0.000 1.107 34 K HN 0.480 nan 8.250 nan 0.000 0.460 35 I N 4.467 124.952 120.570 -0.142 0.000 2.342 35 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 35 I C 0.495 176.548 176.117 -0.107 0.000 1.010 35 I CA -0.503 60.752 61.300 -0.074 0.000 1.308 35 I CB 1.224 39.129 38.000 -0.160 0.000 1.400 35 I HN 0.385 nan 8.210 nan 0.000 0.488 36 R N 7.101 127.578 120.500 -0.039 0.000 2.309 36 R HA 0.261 4.600 4.340 -0.001 0.000 0.331 36 R C -0.745 175.539 176.300 -0.028 0.000 1.116 36 R CA -0.196 55.887 56.100 -0.030 0.000 0.970 36 R CB 0.097 30.400 30.300 0.005 0.000 1.024 36 R HN 0.568 nan 8.270 nan 0.000 0.472 37 L N 4.823 126.025 121.223 -0.034 0.000 2.282 37 L HA 0.087 4.426 4.340 -0.001 0.000 0.287 37 L C 0.006 176.873 176.870 -0.005 0.000 1.075 37 L CA -0.611 54.217 54.840 -0.021 0.000 0.839 37 L CB 0.599 42.652 42.059 -0.011 0.000 1.219 37 L HN 0.528 nan 8.230 nan 0.000 0.434 38 D N 0.436 120.835 120.400 -0.003 0.000 2.317 38 D HA 0.072 4.711 4.640 -0.001 0.000 0.252 38 D C 0.950 177.252 176.300 0.004 0.000 1.174 38 D CA -0.556 53.446 54.000 0.003 0.000 0.866 38 D CB 1.337 42.140 40.800 0.005 0.000 1.127 38 D HN 0.447 nan 8.370 nan 0.000 0.467 39 T N -0.755 113.803 114.554 0.006 0.000 3.134 39 T HA 0.102 4.451 4.350 -0.001 0.000 0.260 39 T C 0.838 175.541 174.700 0.006 0.000 1.027 39 T CA -0.061 62.043 62.100 0.007 0.000 0.913 39 T CB -0.220 68.653 68.868 0.007 0.000 1.046 39 T HN 0.573 nan 8.240 nan 0.000 0.553 40 E N 0.629 120.832 120.200 0.006 0.000 2.485 40 E HA 0.123 4.472 4.350 -0.001 0.000 0.213 40 E C 1.076 177.680 176.600 0.006 0.000 0.923 40 E CA 0.183 56.586 56.400 0.005 0.000 1.054 40 E CB 0.289 29.993 29.700 0.005 0.000 1.077 40 E HN 0.392 nan 8.360 nan 0.000 0.509 41 T N 0.252 114.810 114.554 0.006 0.000 3.595 41 T HA 0.110 4.459 4.350 -0.001 0.000 0.185 41 T C 0.992 175.695 174.700 0.005 0.000 0.714 41 T CA 0.379 62.483 62.100 0.006 0.000 2.571 41 T CB -0.196 68.676 68.868 0.007 0.000 2.075 41 T HN -0.010 nan 8.240 nan 0.000 0.333 42 E N 0.582 120.785 120.200 0.004 0.000 2.526 42 E HA 0.332 4.682 4.350 -0.001 0.000 0.208 42 E C 1.111 177.711 176.600 0.000 0.000 0.997 42 E CA 0.392 56.794 56.400 0.003 0.000 0.961 42 E CB 0.436 30.139 29.700 0.005 0.000 1.030 42 E HN 0.749 nan 8.360 nan 0.000 0.483 43 G N 1.071 109.871 108.800 -0.001 0.000 2.553 43 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.242 43 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.242 43 G C 0.017 174.906 174.900 -0.019 0.000 1.277 43 G CA -0.234 44.864 45.100 -0.003 0.000 0.910 43 G HN 0.070 nan 8.290 nan 0.000 0.576 44 V N 3.594 123.491 119.914 -0.028 0.000 2.493 44 V HA 0.322 4.441 4.120 -0.001 0.000 0.292 44 V C -1.117 174.930 176.094 -0.078 0.000 1.016 44 V CA -0.116 62.141 62.300 -0.073 0.000 1.097 44 V CB 0.508 32.276 31.823 -0.092 0.000 0.947 44 V HN 0.667 nan 8.190 nan 0.000 0.479 45 P HA 0.055 nan 4.420 nan 0.000 0.267 45 P C 1.027 178.297 177.300 -0.050 0.000 1.200 45 P CA 0.090 63.153 63.100 -0.061 0.000 0.772 45 P CB 0.557 32.216 31.700 -0.068 0.000 0.855 46 S N 0.863 116.569 115.700 0.010 0.000 2.399 46 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 46 S C 1.630 176.274 174.600 0.073 0.000 1.022 46 S CA 1.817 60.036 58.200 0.032 0.000 0.983 46 S CB -1.798 61.430 63.200 0.046 0.000 0.803 46 S HN 0.616 nan 8.310 nan 0.000 0.480 47 T N -0.183 114.458 114.554 0.144 0.000 2.881 47 T HA 0.172 4.521 4.350 -0.001 0.000 0.270 47 T C 1.873 176.778 174.700 0.341 0.000 1.068 47 T CA 1.062 63.344 62.100 0.304 0.000 1.131 47 T CB -0.660 68.528 68.868 0.533 0.000 0.871 47 T HN 0.605 nan 8.240 nan 0.000 0.479 48 A N 1.039 123.806 122.820 -0.088 0.000 2.030 48 A HA 0.310 4.630 4.320 -0.001 0.000 0.215 48 A C 2.296 179.830 177.584 -0.083 0.000 1.164 48 A CA 0.198 52.058 52.037 -0.296 0.000 0.697 48 A CB -0.369 18.169 19.000 -0.769 0.000 0.827 48 A HN 0.413 nan 8.150 nan 0.000 0.457 49 I N 0.298 120.831 120.570 -0.063 0.000 2.142 49 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 49 I C 2.565 178.692 176.117 0.017 0.000 1.078 49 I CA 1.547 62.826 61.300 -0.035 0.000 1.343 49 I CB -1.157 36.831 38.000 -0.020 0.000 1.046 49 I HN 0.359 nan 8.210 nan 0.000 0.405 50 R N 0.404 120.941 120.500 0.061 0.000 2.073 50 R HA -0.207 4.133 4.340 -0.001 0.000 0.234 50 R C 2.216 178.590 176.300 0.123 0.000 1.134 50 R CA 1.635 57.791 56.100 0.094 0.000 0.952 50 R CB -0.354 30.015 30.300 0.115 0.000 0.850 50 R HN 0.440 nan 8.270 nan 0.000 0.433 51 E N 0.978 121.284 120.200 0.176 0.000 2.072 51 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 51 E C 1.844 178.523 176.600 0.133 0.000 0.985 51 E CA 1.104 57.643 56.400 0.233 0.000 0.801 51 E CB 0.009 29.930 29.700 0.368 0.000 0.750 51 E HN 0.286 nan 8.360 nan 0.000 0.452 52 I N 1.053 121.670 120.570 0.077 0.000 2.193 52 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 52 I C 2.653 178.760 176.117 -0.016 0.000 1.084 52 I CA 1.231 62.532 61.300 0.002 0.000 1.365 52 I CB -0.375 37.597 38.000 -0.046 0.000 1.064 52 I HN 0.189 nan 8.210 nan 0.000 0.410 53 S N 1.389 117.086 115.700 -0.005 0.000 2.399 53 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 53 S C 1.954 176.550 174.600 -0.006 0.000 1.022 53 S CA 1.049 59.245 58.200 -0.007 0.000 0.983 53 S CB -0.820 62.382 63.200 0.003 0.000 0.803 53 S HN 0.385 nan 8.310 nan 0.000 0.480 54 L N -0.158 121.068 121.223 0.006 0.000 2.068 54 L HA 0.079 4.418 4.340 -0.001 0.000 0.204 54 L C 2.498 179.305 176.870 -0.107 0.000 1.076 54 L CA 0.519 55.351 54.840 -0.013 0.000 0.753 54 L CB -0.569 41.524 42.059 0.057 0.000 0.910 54 L HN 0.270 nan 8.230 nan 0.000 0.439 55 L N 0.927 122.055 121.223 -0.158 0.000 2.131 55 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 55 L C 2.561 179.352 176.870 -0.131 0.000 1.092 55 L CA 1.714 56.412 54.840 -0.236 0.000 0.759 55 L CB -0.870 41.097 42.059 -0.153 0.000 0.903 55 L HN 0.358 nan 8.230 nan 0.000 0.435 56 K N -0.829 119.521 120.400 -0.083 0.000 2.439 56 K HA -0.127 4.192 4.320 -0.001 0.000 0.197 56 K C 1.391 177.964 176.600 -0.046 0.000 1.041 56 K CA 1.100 57.349 56.287 -0.063 0.000 0.970 56 K CB -0.114 32.353 32.500 -0.055 0.000 0.773 56 K HN 0.382 nan 8.250 nan 0.000 0.479 57 E N 0.623 120.795 120.200 -0.046 0.000 2.299 57 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 57 E C -0.068 176.518 176.600 -0.024 0.000 0.998 57 E CA 0.233 56.619 56.400 -0.024 0.000 0.851 57 E CB 0.201 29.895 29.700 -0.009 0.000 0.795 57 E HN 0.289 nan 8.360 nan 0.000 0.492 58 L N 2.276 123.471 121.223 -0.046 0.000 2.283 58 L HA 0.264 4.604 4.340 -0.001 0.000 0.281 58 L C -0.230 176.605 176.870 -0.057 0.000 1.033 58 L CA -0.428 54.423 54.840 0.018 0.000 0.848 58 L CB 0.813 42.843 42.059 -0.049 0.000 1.226 58 L HN -0.035 nan 8.230 nan 0.000 0.429 59 N N 3.393 122.052 118.700 -0.068 0.000 2.479 59 N HA 0.308 5.047 4.740 -0.001 0.000 0.261 59 N C -1.492 173.790 175.510 -0.380 0.000 0.979 59 N CA -0.413 52.541 53.050 -0.159 0.000 0.930 59 N CB 1.071 39.510 38.487 -0.079 0.000 1.172 59 N HN 0.660 nan 8.380 nan 0.000 0.499 60 H N 2.924 121.695 119.070 -0.498 0.000 3.112 60 H HA 0.316 4.871 4.556 -0.001 0.000 0.347 60 H C -2.168 172.956 175.328 -0.340 0.000 1.188 60 H CA -0.887 54.777 56.048 -0.640 0.000 1.240 60 H CB 1.903 31.013 29.762 -1.087 0.000 1.920 60 H HN 0.299 nan 8.280 nan 0.000 0.535 61 P HA -0.065 nan 4.420 nan 0.000 0.219 61 P C -0.193 177.042 177.300 -0.109 0.000 1.146 61 P CA 1.329 64.213 63.100 -0.360 0.000 0.808 61 P CB 0.202 31.656 31.700 -0.411 0.000 0.779 62 N N -1.016 117.793 118.700 0.182 0.000 2.279 62 N HA 0.220 4.959 4.740 -0.001 0.000 0.226 62 N C -0.200 175.366 175.510 0.094 0.000 1.126 62 N CA -0.035 53.106 53.050 0.151 0.000 0.846 62 N CB 0.129 38.692 38.487 0.127 0.000 1.050 62 N HN 0.148 nan 8.380 nan 0.000 0.502 63 I N 0.396 121.015 120.570 0.081 0.000 2.478 63 I HA 0.181 4.350 4.170 -0.001 0.000 0.287 63 I C -0.219 175.919 176.117 0.035 0.000 1.042 63 I CA -1.156 60.185 61.300 0.069 0.000 1.067 63 I CB 2.205 40.213 38.000 0.014 0.000 1.233 63 I HN -0.195 nan 8.210 nan 0.000 0.431 64 V N 6.410 126.373 119.914 0.080 0.000 2.644 64 V HA -0.080 4.040 4.120 -0.001 0.000 0.305 64 V C 0.418 176.579 176.094 0.110 0.000 1.053 64 V CA 0.599 62.950 62.300 0.084 0.000 1.186 64 V CB 0.754 32.626 31.823 0.081 0.000 0.895 64 V HN 0.713 nan 8.190 nan 0.000 0.490 65 K N 5.415 125.881 120.400 0.111 0.000 2.258 65 K HA 0.417 4.736 4.320 -0.001 0.000 0.284 65 K C -0.694 175.982 176.600 0.127 0.000 1.051 65 K CA -0.627 55.703 56.287 0.073 0.000 0.923 65 K CB 1.011 33.533 32.500 0.038 0.000 1.046 65 K HN 0.629 nan 8.250 nan 0.000 0.474 66 L N 6.572 127.801 121.223 0.009 0.000 2.260 66 L HA 0.229 4.569 4.340 -0.001 0.000 0.289 66 L C -0.077 176.696 176.870 -0.162 0.000 1.057 66 L CA 0.308 55.016 54.840 -0.221 0.000 0.811 66 L CB 0.649 42.551 42.059 -0.262 0.000 1.184 66 L HN 0.854 nan 8.230 nan 0.000 0.429 67 L N 2.892 124.019 121.223 -0.159 0.000 2.307 67 L HA 0.315 4.655 4.340 -0.001 0.000 0.211 67 L C 0.042 176.873 176.870 -0.066 0.000 1.099 67 L CA 0.385 55.185 54.840 -0.065 0.000 0.816 67 L CB -0.066 41.993 42.059 -0.000 0.000 0.952 67 L HN 0.683 nan 8.230 nan 0.000 0.455 68 D N -2.179 118.150 120.400 -0.119 0.000 2.683 68 D HA 0.341 4.980 4.640 -0.001 0.000 0.246 68 D C -1.551 174.685 176.300 -0.107 0.000 1.238 68 D CA -0.213 53.746 54.000 -0.068 0.000 0.759 68 D CB 2.282 43.083 40.800 0.000 0.000 1.349 68 D HN -0.346 nan 8.370 nan 0.000 0.426 69 V N 2.561 122.442 119.914 -0.055 0.000 2.482 69 V HA 0.532 4.652 4.120 -0.001 0.000 0.295 69 V C -0.224 175.894 176.094 0.040 0.000 1.026 69 V CA -0.532 61.744 62.300 -0.040 0.000 0.856 69 V CB 1.475 33.255 31.823 -0.070 0.000 1.001 69 V HN 0.460 nan 8.190 nan 0.000 0.424 70 I N 4.765 125.391 120.570 0.093 0.000 2.355 70 I HA 0.438 4.607 4.170 -0.001 0.000 0.288 70 I C -0.696 175.566 176.117 0.242 0.000 0.999 70 I CA -0.433 60.954 61.300 0.145 0.000 1.163 70 I CB 1.221 39.281 38.000 0.099 0.000 1.316 70 I HN 0.639 nan 8.210 nan 0.000 0.454 71 H N 5.552 124.666 119.070 0.073 0.000 2.791 71 H HA 0.405 4.960 4.556 -0.001 0.000 0.272 71 H C -0.467 174.890 175.328 0.049 0.000 1.188 71 H CA -0.719 55.358 56.048 0.050 0.000 1.436 71 H CB 0.649 30.422 29.762 0.018 0.000 1.467 71 H HN 0.671 nan 8.280 nan 0.000 0.500 72 T N -0.343 114.275 114.554 0.107 0.000 2.889 72 T HA 0.252 4.601 4.350 -0.001 0.000 0.278 72 T C 1.315 175.980 174.700 -0.058 0.000 0.995 72 T CA -0.534 61.559 62.100 -0.012 0.000 0.966 72 T CB 1.472 70.375 68.868 0.057 0.000 1.237 72 T HN 0.536 nan 8.240 nan 0.000 0.591 73 E N 0.763 120.932 120.200 -0.050 0.000 2.048 73 E HA -0.228 4.121 4.350 -0.001 0.000 0.202 73 E C 1.514 178.113 176.600 -0.001 0.000 1.021 73 E CA 2.085 58.463 56.400 -0.037 0.000 0.825 73 E CB -0.167 29.519 29.700 -0.024 0.000 0.756 73 E HN 0.768 nan 8.360 nan 0.000 0.454 74 N N -0.427 118.286 118.700 0.021 0.000 2.205 74 N HA 0.092 4.831 4.740 -0.001 0.000 0.201 74 N C -0.184 175.342 175.510 0.028 0.000 1.128 74 N CA 0.059 53.124 53.050 0.025 0.000 0.867 74 N CB 1.053 39.553 38.487 0.022 0.000 0.996 74 N HN -0.075 nan 8.380 nan 0.000 0.503 75 K N 0.665 121.097 120.400 0.054 0.000 2.477 75 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 75 K C -1.911 174.711 176.600 0.036 0.000 0.952 75 K CA -0.725 55.563 56.287 0.001 0.000 0.826 75 K CB 2.762 35.284 32.500 0.036 0.000 1.331 75 K HN -0.086 nan 8.250 nan 0.000 0.437 76 L N 2.730 123.887 121.223 -0.111 0.000 2.404 76 L HA 0.465 4.804 4.340 -0.001 0.000 0.272 76 L C -1.943 174.824 176.870 -0.172 0.000 0.980 76 L CA -0.291 54.533 54.840 -0.027 0.000 0.836 76 L CB 0.817 42.840 42.059 -0.060 0.000 1.238 76 L HN 0.482 nan 8.230 nan 0.000 0.408 77 Y N 5.069 125.374 120.300 0.008 0.000 2.341 77 Y HA 0.556 5.105 4.550 -0.001 0.000 0.337 77 Y C -0.229 175.638 175.900 -0.055 0.000 1.014 77 Y CA -0.920 57.174 58.100 -0.009 0.000 1.111 77 Y CB 1.523 39.956 38.460 -0.045 0.000 1.194 77 Y HN 0.343 nan 8.280 nan 0.000 0.462 78 L N 4.577 125.852 121.223 0.086 0.000 2.264 78 L HA 0.438 4.777 4.340 -0.001 0.000 0.289 78 L C -0.686 176.099 176.870 -0.141 0.000 1.044 78 L CA -0.927 53.861 54.840 -0.087 0.000 0.807 78 L CB 0.884 42.926 42.059 -0.030 0.000 1.192 78 L HN 0.352 nan 8.230 nan 0.000 0.425 79 V N 4.378 124.124 119.914 -0.280 0.000 2.364 79 V HA 0.359 4.478 4.120 -0.001 0.000 0.272 79 V C -0.129 175.775 176.094 -0.316 0.000 1.036 79 V CA -0.236 61.925 62.300 -0.233 0.000 0.880 79 V CB 0.821 32.508 31.823 -0.228 0.000 0.991 79 V HN 0.384 nan 8.190 nan 0.000 0.460 80 F N 2.465 122.431 119.950 0.027 0.000 2.507 80 F HA 0.472 4.999 4.527 -0.001 0.000 0.327 80 F C 0.882 176.724 175.800 0.069 0.000 1.068 80 F CA -0.999 57.028 58.000 0.044 0.000 0.965 80 F CB 1.267 40.297 39.000 0.050 0.000 1.192 80 F HN 0.628 nan 8.300 nan 0.000 0.476 81 E N 1.309 121.664 120.200 0.259 0.000 2.436 81 E HA 0.062 4.411 4.350 -0.001 0.000 0.262 81 E C -1.267 175.472 176.600 0.231 0.000 1.063 81 E CA -0.308 56.214 56.400 0.202 0.000 0.944 81 E CB 0.757 30.535 29.700 0.130 0.000 0.950 81 E HN 0.529 nan 8.360 nan 0.000 0.444 82 F N 2.291 122.288 119.950 0.079 0.000 2.421 82 F HA 0.477 5.003 4.527 -0.001 0.000 0.337 82 F C -1.450 174.372 175.800 0.037 0.000 1.105 82 F CA -1.007 57.028 58.000 0.058 0.000 1.049 82 F CB 0.814 39.845 39.000 0.051 0.000 1.139 82 F HN 0.358 nan 8.300 nan 0.000 0.479 83 L N 5.452 126.118 121.223 -0.928 0.000 2.354 83 L HA 0.324 4.663 4.340 -0.001 0.000 0.269 83 L C 0.948 177.166 176.870 -1.086 0.000 1.005 83 L CA -0.540 53.843 54.840 -0.762 0.000 0.819 83 L CB 1.676 43.522 42.059 -0.355 0.000 1.311 83 L HN 0.792 nan 8.230 nan 0.000 0.423 84 H N 1.124 119.843 119.070 -0.584 0.000 2.289 84 H HA -0.150 4.406 4.556 -0.001 0.000 0.294 84 H C 0.228 175.418 175.328 -0.230 0.000 1.095 84 H CA 2.313 58.180 56.048 -0.303 0.000 1.256 84 H CB 0.412 30.117 29.762 -0.096 0.000 1.359 84 H HN 0.636 nan 8.280 nan 0.000 0.487 85 Q N -0.136 119.651 119.800 -0.022 0.000 2.874 85 Q HA 0.131 4.470 4.340 -0.001 0.000 0.303 85 Q C -1.764 174.199 176.000 -0.062 0.000 0.876 85 Q CA -0.609 55.192 55.803 -0.002 0.000 0.765 85 Q CB 1.287 30.134 28.738 0.182 0.000 1.478 85 Q HN 0.300 nan 8.270 nan 0.000 0.434 86 D N 0.211 120.587 120.400 -0.039 0.000 2.253 86 D HA 0.186 4.825 4.640 -0.001 0.000 0.249 86 D C 0.769 177.067 176.300 -0.002 0.000 1.049 86 D CA -0.747 53.216 54.000 -0.061 0.000 0.929 86 D CB 0.999 41.759 40.800 -0.068 0.000 1.176 86 D HN 0.635 nan 8.370 nan 0.000 0.437 87 L N 0.386 121.590 121.223 -0.032 0.000 2.079 87 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 87 L C 2.134 179.080 176.870 0.126 0.000 1.081 87 L CA 1.667 56.542 54.840 0.058 0.000 0.752 87 L CB -0.309 41.744 42.059 -0.010 0.000 0.896 87 L HN 0.556 nan 8.230 nan 0.000 0.433 88 K N 0.527 120.960 120.400 0.057 0.000 2.057 88 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 88 K C 1.991 178.641 176.600 0.083 0.000 1.049 88 K CA 1.584 57.910 56.287 0.064 0.000 0.931 88 K CB -0.070 32.447 32.500 0.029 0.000 0.714 88 K HN -0.048 nan 8.250 nan 0.000 0.440 89 K N -0.532 119.922 120.400 0.090 0.000 2.097 89 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 89 K C 1.805 178.504 176.600 0.165 0.000 1.049 89 K CA 1.384 57.736 56.287 0.109 0.000 0.933 89 K CB -0.441 32.127 32.500 0.114 0.000 0.717 89 K HN 0.240 nan 8.250 nan 0.000 0.442 90 F N 0.272 120.244 119.950 0.036 0.000 2.206 90 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 90 F C 1.721 177.552 175.800 0.051 0.000 1.090 90 F CA 1.206 59.236 58.000 0.050 0.000 1.323 90 F CB -0.058 38.980 39.000 0.063 0.000 1.028 90 F HN -0.053 nan 8.300 nan 0.000 0.492 91 M N 0.009 119.611 119.600 0.003 0.000 2.099 91 M HA -0.200 4.279 4.480 -0.001 0.000 0.262 91 M C 1.841 178.077 176.300 -0.107 0.000 1.067 91 M CA 1.784 57.025 55.300 -0.098 0.000 1.124 91 M CB -0.612 32.004 32.600 0.026 0.000 1.353 91 M HN -0.019 nan 8.290 nan 0.000 0.410 92 D N 0.858 121.239 120.400 -0.032 0.000 2.133 92 D HA -0.175 4.464 4.640 -0.001 0.000 0.192 92 D C 1.874 178.141 176.300 -0.056 0.000 1.001 92 D CA 1.918 55.903 54.000 -0.025 0.000 0.844 92 D CB -0.340 40.468 40.800 0.014 0.000 0.944 92 D HN 0.389 nan 8.370 nan 0.000 0.447 93 A N -0.131 122.651 122.820 -0.063 0.000 2.168 93 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 93 A C 2.118 179.599 177.584 -0.172 0.000 1.152 93 A CA 0.998 52.990 52.037 -0.074 0.000 0.716 93 A CB 0.018 19.012 19.000 -0.010 0.000 0.794 93 A HN 0.105 nan 8.150 nan 0.000 0.465 94 S N -0.751 114.791 115.700 -0.265 0.000 2.539 94 S HA 0.487 4.956 4.470 -0.001 0.000 0.221 94 S C 0.843 175.323 174.600 -0.200 0.000 0.987 94 S CA 0.157 58.161 58.200 -0.327 0.000 0.929 94 S CB 0.011 62.844 63.200 -0.611 0.000 0.832 94 S HN 0.703 nan 8.310 nan 0.000 0.492 95 A N 1.066 123.804 122.820 -0.138 0.000 2.445 95 A HA 0.628 4.947 4.320 -0.001 0.000 0.242 95 A C 0.912 178.445 177.584 -0.085 0.000 1.075 95 A CA 0.271 52.251 52.037 -0.094 0.000 0.777 95 A CB 0.002 18.964 19.000 -0.063 0.000 1.013 95 A HN 0.905 nan 8.150 nan 0.000 0.493 96 L N 0.408 121.588 121.223 -0.072 0.000 2.193 96 L HA -0.244 4.095 4.340 -0.001 0.000 0.487 96 L C 1.633 178.462 176.870 -0.067 0.000 1.203 96 L CA 2.919 57.721 54.840 -0.063 0.000 3.298 96 L CB -1.330 40.691 42.059 -0.062 0.000 0.937 96 L HN 1.037 nan 8.230 nan 0.000 0.813 97 T N 0.011 114.515 114.554 -0.084 0.000 2.809 97 T HA 0.457 4.806 4.350 -0.001 0.000 0.260 97 T C 1.226 175.878 174.700 -0.079 0.000 1.039 97 T CA 2.025 64.075 62.100 -0.083 0.000 1.141 97 T CB -0.704 68.101 68.868 -0.105 0.000 0.869 97 T HN 2.367 nan 8.240 nan 0.000 0.437 98 G N 0.656 109.396 108.800 -0.100 0.000 2.721 98 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.686 98 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.686 98 G C -0.575 174.267 174.900 -0.098 0.000 1.236 98 G CA -0.458 44.588 45.100 -0.089 0.000 0.786 98 G HN 0.680 nan 8.290 nan 0.000 0.616 99 I N 3.230 123.748 120.570 -0.087 0.000 2.533 99 I HA 0.179 4.348 4.170 -0.001 0.000 0.284 99 I C -1.378 174.750 176.117 0.018 0.000 1.109 99 I CA -1.460 59.819 61.300 -0.036 0.000 1.412 99 I CB 0.785 38.817 38.000 0.053 0.000 1.396 99 I HN 0.272 nan 8.210 nan 0.000 0.543 100 P HA -0.002 nan 4.420 nan 0.000 0.269 100 P C 0.697 178.017 177.300 0.033 0.000 1.209 100 P CA -0.348 62.765 63.100 0.021 0.000 0.776 100 P CB 0.601 32.311 31.700 0.017 0.000 0.876 101 L N 3.677 124.924 121.223 0.041 0.000 2.083 101 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 101 L C -0.627 176.268 176.870 0.041 0.000 1.083 101 L CA 2.337 57.224 54.840 0.077 0.000 0.752 101 L CB -2.810 39.299 42.059 0.083 0.000 0.899 101 L HN 0.377 nan 8.230 nan 0.000 0.433 102 P HA -0.149 nan 4.420 nan 0.000 0.220 102 P C 1.985 179.239 177.300 -0.076 0.000 1.148 102 P CA 0.877 63.946 63.100 -0.053 0.000 0.803 102 P CB 0.102 31.770 31.700 -0.053 0.000 0.782 103 L N -1.016 120.155 121.223 -0.087 0.000 2.131 103 L HA -0.008 4.332 4.340 -0.001 0.000 0.206 103 L C 2.151 178.889 176.870 -0.219 0.000 1.087 103 L CA 1.443 56.144 54.840 -0.232 0.000 0.767 103 L CB -0.990 40.926 42.059 -0.239 0.000 0.917 103 L HN -0.149 nan 8.230 nan 0.000 0.441 104 I N -0.361 120.214 120.570 0.010 0.000 2.208 104 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 104 I C 2.514 178.750 176.117 0.198 0.000 1.097 104 I CA 1.625 63.030 61.300 0.176 0.000 1.363 104 I CB -0.370 37.791 38.000 0.268 0.000 1.051 104 I HN 0.308 nan 8.210 nan 0.000 0.413 105 K N 0.441 120.928 120.400 0.145 0.000 2.097 105 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 105 K C 2.346 179.072 176.600 0.209 0.000 1.050 105 K CA 1.616 58.000 56.287 0.161 0.000 0.938 105 K CB -0.051 32.358 32.500 -0.151 0.000 0.718 105 K HN 0.115 nan 8.250 nan 0.000 0.442 106 S N -0.406 115.341 115.700 0.078 0.000 2.356 106 S HA -0.150 4.319 4.470 -0.001 0.000 0.223 106 S C 1.863 176.617 174.600 0.258 0.000 1.032 106 S CA 0.953 59.219 58.200 0.109 0.000 1.005 106 S CB -0.387 62.797 63.200 -0.027 0.000 0.867 106 S HN 0.382 nan 8.310 nan 0.000 0.449 107 Y N 1.339 121.697 120.300 0.095 0.000 2.097 107 Y HA -0.070 4.479 4.550 -0.001 0.000 0.282 107 Y C 2.379 178.312 175.900 0.055 0.000 1.152 107 Y CA 0.769 58.907 58.100 0.062 0.000 1.136 107 Y CB -1.444 37.058 38.460 0.070 0.000 0.975 107 Y HN 0.293 nan 8.280 nan 0.000 0.498 108 L N -0.751 120.626 121.223 0.257 0.000 2.043 108 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 108 L C 2.270 179.191 176.870 0.086 0.000 1.075 108 L CA 1.608 56.536 54.840 0.146 0.000 0.752 108 L CB -1.066 41.023 42.059 0.051 0.000 0.891 108 L HN 0.150 nan 8.230 nan 0.000 0.432 109 F N 0.054 119.925 119.950 -0.132 0.000 2.113 109 F HA -0.208 4.318 4.527 -0.001 0.000 0.297 109 F C 2.470 178.112 175.800 -0.264 0.000 1.103 109 F CA 1.881 59.543 58.000 -0.563 0.000 1.248 109 F CB -0.431 38.277 39.000 -0.486 0.000 0.999 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 Q N -0.002 119.752 119.800 -0.077 0.000 2.119 110 Q HA -0.154 4.186 4.340 -0.001 0.000 0.201 110 Q C 2.318 178.236 176.000 -0.136 0.000 0.972 110 Q CA 1.746 57.480 55.803 -0.114 0.000 0.847 110 Q CB -0.270 28.485 28.738 0.028 0.000 0.903 110 Q HN 0.452 nan 8.270 nan 0.000 0.433 111 L N 0.048 121.209 121.223 -0.103 0.000 2.141 111 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 111 L C 2.155 178.932 176.870 -0.155 0.000 1.094 111 L CA 0.755 55.525 54.840 -0.117 0.000 0.763 111 L CB -0.215 41.791 42.059 -0.087 0.000 0.908 111 L HN 0.227 nan 8.230 nan 0.000 0.437 112 L N -0.967 120.144 121.223 -0.186 0.000 2.109 112 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 112 L C 2.633 179.356 176.870 -0.246 0.000 1.086 112 L CA 1.020 55.746 54.840 -0.191 0.000 0.760 112 L CB -0.291 41.657 42.059 -0.184 0.000 0.910 112 L HN 0.283 nan 8.230 nan 0.000 0.437 113 Q N -0.456 119.140 119.800 -0.340 0.000 2.084 113 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 113 Q C 2.291 178.105 176.000 -0.310 0.000 0.978 113 Q CA 1.470 57.103 55.803 -0.284 0.000 0.844 113 Q CB -0.385 28.195 28.738 -0.263 0.000 0.898 113 Q HN 0.591 nan 8.270 nan 0.000 0.426 114 G N 0.813 109.434 108.800 -0.299 0.000 2.418 114 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 114 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 114 G C 1.379 176.145 174.900 -0.222 0.000 1.158 114 G CA 0.299 45.168 45.100 -0.386 0.000 0.771 114 G HN 0.189 nan 8.290 nan 0.000 0.545 115 L N 0.511 121.610 121.223 -0.208 0.000 2.017 115 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 115 L C 3.386 180.039 176.870 -0.363 0.000 1.073 115 L CA 1.347 56.006 54.840 -0.302 0.000 0.745 115 L CB -0.406 41.466 42.059 -0.311 0.000 0.894 115 L HN 0.350 nan 8.230 nan 0.000 0.432 116 A N -0.579 122.122 122.820 -0.198 0.000 1.940 116 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 116 A C 2.102 179.696 177.584 0.016 0.000 1.176 116 A CA 1.619 53.615 52.037 -0.068 0.000 0.631 116 A CB -0.860 18.121 19.000 -0.031 0.000 0.814 116 A HN 0.437 nan 8.150 nan 0.000 0.446 117 F N 0.326 120.176 119.950 -0.168 0.000 2.075 117 F HA -0.266 4.261 4.527 -0.001 0.000 0.297 117 F C 2.624 178.474 175.800 0.084 0.000 1.113 117 F CA 1.901 59.853 58.000 -0.080 0.000 1.218 117 F CB -0.547 38.230 39.000 -0.373 0.000 0.984 117 F HN 0.325 nan 8.300 nan 0.000 0.472 118 C N -0.007 119.414 119.300 0.202 0.000 2.393 118 C HA -0.278 4.182 4.460 -0.001 0.000 0.276 118 C C 2.676 177.845 174.990 0.298 0.000 1.215 118 C CA 1.815 60.986 59.018 0.254 0.000 1.743 118 C CB -1.831 26.083 27.740 0.289 0.000 2.044 118 C HN 0.549 nan 8.230 nan 0.000 0.464 119 H N 0.547 119.735 119.070 0.196 0.000 2.353 119 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 119 H C 2.414 177.813 175.328 0.118 0.000 1.090 119 H CA 1.474 57.679 56.048 0.262 0.000 1.327 119 H CB -0.123 29.774 29.762 0.225 0.000 1.383 119 H HN 0.607 nan 8.280 nan 0.000 0.508 120 S N 0.261 116.033 115.700 0.120 0.000 2.555 120 S HA -0.111 4.358 4.470 -0.001 0.000 0.230 120 S C 0.784 175.134 174.600 -0.416 0.000 0.978 120 S CA 0.737 58.864 58.200 -0.122 0.000 0.934 120 S CB -0.230 62.876 63.200 -0.156 0.000 0.766 120 S HN 0.479 nan 8.310 nan 0.000 0.533 121 H N 1.536 120.479 119.070 -0.212 0.000 2.486 121 H HA 0.370 4.925 4.556 -0.001 0.000 0.284 121 H C 0.470 175.647 175.328 -0.251 0.000 1.103 121 H CA -0.033 55.871 56.048 -0.240 0.000 1.089 121 H CB 0.196 29.797 29.762 -0.268 0.000 1.603 121 H HN 0.481 nan 8.280 nan 0.000 0.557 122 R N -1.496 118.779 120.500 -0.376 0.000 3.502 122 R HA -0.152 4.188 4.340 -0.001 0.000 0.266 122 R C -1.559 174.355 176.300 -0.642 0.000 1.077 122 R CA 0.521 55.999 56.100 -1.036 0.000 0.718 122 R CB -3.259 26.491 30.300 -0.916 0.000 1.120 122 R HN 0.126 nan 8.270 nan 0.000 0.457 123 V N 1.131 121.046 119.914 0.003 0.000 2.357 123 V HA 0.393 4.512 4.120 -0.001 0.000 0.284 123 V C 0.544 177.000 176.094 0.603 0.000 1.018 123 V CA -0.835 61.649 62.300 0.307 0.000 0.841 123 V CB 1.732 33.731 31.823 0.294 0.000 0.991 123 V HN 0.376 nan 8.190 nan 0.000 0.437 124 L N 4.512 126.070 121.223 0.558 0.000 2.276 124 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 124 L C 1.301 178.295 176.870 0.207 0.000 1.061 124 L CA -0.408 54.635 54.840 0.338 0.000 0.807 124 L CB 1.063 43.197 42.059 0.125 0.000 1.177 124 L HN 0.797 nan 8.230 nan 0.000 0.429 125 H N 5.078 124.193 119.070 0.076 0.000 2.384 125 H HA 0.001 4.556 4.556 -0.001 0.000 0.300 125 H C 1.464 176.690 175.328 -0.171 0.000 1.057 125 H CA 1.551 57.520 56.048 -0.132 0.000 1.370 125 H CB 0.556 30.156 29.762 -0.270 0.000 1.417 125 H HN 0.799 nan 8.280 nan 0.000 0.527 126 R N -0.768 119.782 120.500 0.084 0.000 3.590 126 R HA -0.170 4.169 4.340 -0.001 0.000 0.463 126 R C -0.558 175.749 176.300 0.012 0.000 0.657 126 R CA 1.421 57.474 56.100 -0.078 0.000 1.512 126 R CB -1.326 28.796 30.300 -0.297 0.000 2.154 126 R HN 0.363 nan 8.270 nan 0.000 0.409 127 D N 0.249 120.758 120.400 0.183 0.000 2.895 127 D HA 0.263 4.903 4.640 -0.001 0.000 0.350 127 D C -0.669 175.667 176.300 0.061 0.000 1.389 127 D CA -0.191 53.872 54.000 0.106 0.000 0.812 127 D CB 0.321 41.136 40.800 0.024 0.000 1.164 127 D HN 0.175 nan 8.370 nan 0.000 0.455 128 L N 1.720 122.906 121.223 -0.061 0.000 2.410 128 L HA 0.303 4.642 4.340 -0.001 0.000 0.273 128 L C 0.500 177.174 176.870 -0.327 0.000 1.152 128 L CA 0.350 55.013 54.840 -0.296 0.000 0.855 128 L CB 0.439 42.336 42.059 -0.271 0.000 1.129 128 L HN 0.116 nan 8.230 nan 0.000 0.463 129 K N 2.036 122.180 120.400 -0.428 0.000 2.639 129 K HA 0.305 4.624 4.320 -0.001 0.000 0.279 129 K C -2.891 173.463 176.600 -0.410 0.000 0.976 129 K CA -1.386 54.483 56.287 -0.697 0.000 0.861 129 K CB 1.344 33.508 32.500 -0.560 0.000 1.436 129 K HN -0.055 nan 8.250 nan 0.000 0.400 130 P HA -0.178 nan 4.420 nan 0.000 0.219 130 P C 0.616 177.842 177.300 -0.123 0.000 1.146 130 P CA 1.348 64.353 63.100 -0.158 0.000 0.808 130 P CB 0.182 31.856 31.700 -0.043 0.000 0.779 131 Q N -1.231 118.493 119.800 -0.127 0.000 2.297 131 Q HA -0.040 4.299 4.340 -0.001 0.000 0.204 131 Q C 1.232 177.154 176.000 -0.129 0.000 0.962 131 Q CA 0.910 56.650 55.803 -0.106 0.000 0.879 131 Q CB -0.648 28.032 28.738 -0.096 0.000 0.947 131 Q HN 0.247 nan 8.270 nan 0.000 0.462 132 N N -0.191 118.416 118.700 -0.155 0.000 2.370 132 N HA 0.115 4.854 4.740 -0.001 0.000 0.198 132 N C -0.796 174.614 175.510 -0.167 0.000 1.156 132 N CA 0.312 53.273 53.050 -0.149 0.000 0.839 132 N CB 0.452 38.862 38.487 -0.129 0.000 0.989 132 N HN 0.208 nan 8.380 nan 0.000 0.468 133 L N 1.058 122.177 121.223 -0.173 0.000 2.325 133 L HA 0.487 4.826 4.340 -0.001 0.000 0.281 133 L C -0.497 176.262 176.870 -0.186 0.000 1.004 133 L CA -0.518 54.209 54.840 -0.187 0.000 0.823 133 L CB 1.895 43.832 42.059 -0.204 0.000 1.236 133 L HN -0.243 nan 8.230 nan 0.000 0.415 134 L N 5.097 126.204 121.223 -0.194 0.000 2.322 134 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 134 L C -0.298 176.427 176.870 -0.241 0.000 1.014 134 L CA -0.729 53.990 54.840 -0.200 0.000 0.815 134 L CB 2.116 44.063 42.059 -0.186 0.000 1.247 134 L HN 0.561 nan 8.230 nan 0.000 0.421 135 I N 0.299 120.720 120.570 -0.248 0.000 2.493 135 I HA 0.593 4.762 4.170 -0.001 0.000 0.298 135 I C -0.530 175.478 176.117 -0.180 0.000 0.998 135 I CA -0.553 60.582 61.300 -0.275 0.000 1.137 135 I CB 1.835 39.599 38.000 -0.393 0.000 1.310 135 I HN 0.590 nan 8.210 nan 0.000 0.445 136 N N 1.978 120.598 118.700 -0.133 0.000 2.518 136 N HA 0.347 5.086 4.740 -0.001 0.000 0.284 136 N C 0.712 176.175 175.510 -0.078 0.000 1.230 136 N CA -0.201 52.805 53.050 -0.073 0.000 0.941 136 N CB 0.654 39.115 38.487 -0.044 0.000 1.219 136 N HN 0.758 nan 8.380 nan 0.000 0.560 137 T N -3.334 111.196 114.554 -0.040 0.000 3.035 137 T HA -0.020 4.330 4.350 -0.001 0.000 0.268 137 T C 0.554 175.230 174.700 -0.040 0.000 1.109 137 T CA 1.012 63.071 62.100 -0.068 0.000 1.119 137 T CB -0.414 68.446 68.868 -0.014 0.000 0.900 137 T HN 0.621 nan 8.240 nan 0.000 0.503 138 E N 1.007 121.196 120.200 -0.018 0.000 2.489 138 E HA 0.405 4.755 4.350 -0.001 0.000 0.193 138 E C 1.495 178.093 176.600 -0.003 0.000 1.057 138 E CA 0.367 56.761 56.400 -0.010 0.000 0.866 138 E CB -0.152 29.547 29.700 -0.001 0.000 0.916 138 E HN 0.620 nan 8.360 nan 0.000 0.500 139 G N 0.059 108.863 108.800 0.007 0.000 2.179 139 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 139 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 139 G C 0.352 175.342 174.900 0.149 0.000 0.990 139 G CA -0.201 44.931 45.100 0.054 0.000 0.646 139 G HN 0.483 nan 8.290 nan 0.000 0.517 140 A N -0.230 122.632 122.820 0.071 0.000 2.322 140 A HA 0.850 5.169 4.320 -0.001 0.000 0.269 140 A C 0.052 177.615 177.584 -0.036 0.000 1.094 140 A CA 0.135 52.197 52.037 0.042 0.000 0.807 140 A CB 0.947 19.941 19.000 -0.011 0.000 1.047 140 A HN 1.350 nan 8.150 nan 0.000 0.487 141 I N 0.131 120.645 120.570 -0.092 0.000 2.769 141 I HA 0.563 4.732 4.170 -0.001 0.000 0.298 141 I C -1.080 174.948 176.117 -0.149 0.000 1.128 141 I CA -0.720 60.427 61.300 -0.255 0.000 1.031 141 I CB 1.996 39.654 38.000 -0.569 0.000 1.235 141 I HN 0.704 nan 8.210 nan 0.000 0.423 142 K N 7.015 127.325 120.400 -0.150 0.000 2.464 142 K HA 0.512 4.831 4.320 -0.001 0.000 0.253 142 K C -1.452 175.106 176.600 -0.069 0.000 0.933 142 K CA -0.784 55.458 56.287 -0.076 0.000 0.801 142 K CB 2.541 35.011 32.500 -0.050 0.000 1.271 142 K HN 0.487 nan 8.250 nan 0.000 0.430 143 L N 2.098 123.318 121.223 -0.005 0.000 2.426 143 L HA 0.443 4.782 4.340 -0.001 0.000 0.271 143 L C 0.284 177.266 176.870 0.186 0.000 1.169 143 L CA 0.012 54.862 54.840 0.017 0.000 0.836 143 L CB 0.655 42.760 42.059 0.077 0.000 1.112 143 L HN 0.798 nan 8.230 nan 0.000 0.465 144 A N 1.565 124.449 122.820 0.106 0.000 2.552 144 A HA 0.522 4.841 4.320 -0.001 0.000 0.288 144 A C -0.662 176.999 177.584 0.128 0.000 1.193 144 A CA -0.413 51.722 52.037 0.163 0.000 0.713 144 A CB 1.269 20.231 19.000 -0.063 0.000 1.305 144 A HN 0.732 nan 8.150 nan 0.000 0.424 145 D N -1.360 119.080 120.400 0.067 0.000 3.133 145 D HA -0.141 4.498 4.640 -0.001 0.000 0.239 145 D C -0.709 175.528 176.300 -0.106 0.000 1.136 145 D CA 0.591 54.573 54.000 -0.029 0.000 0.898 145 D CB -0.991 39.736 40.800 -0.121 0.000 0.959 145 D HN 0.438 nan 8.370 nan 0.000 0.415 146 F N -0.104 119.782 119.950 -0.106 0.000 2.676 146 F HA 0.290 4.816 4.527 -0.001 0.000 0.300 146 F C 2.290 178.029 175.800 -0.102 0.000 1.160 146 F CA 0.412 58.305 58.000 -0.178 0.000 1.401 146 F CB 0.342 39.318 39.000 -0.039 0.000 1.037 146 F HN 0.320 nan 8.300 nan 0.000 0.522 147 G N -0.243 108.571 108.800 0.024 0.000 2.443 147 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.219 147 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.219 147 G C 1.436 176.367 174.900 0.051 0.000 1.131 147 G CA 0.505 45.663 45.100 0.097 0.000 0.775 147 G HN 0.412 nan 8.290 nan 0.000 0.547 148 L N 0.352 121.532 121.223 -0.072 0.000 2.693 148 L HA 0.410 4.749 4.340 -0.001 0.000 0.235 148 L C 1.542 178.344 176.870 -0.114 0.000 1.127 148 L CA -0.510 54.289 54.840 -0.068 0.000 0.914 148 L CB 0.262 42.257 42.059 -0.108 0.000 1.193 148 L HN 0.179 nan 8.230 nan 0.000 0.502 149 A N 0.921 123.663 122.820 -0.129 0.000 2.406 149 A HA 0.515 4.835 4.320 -0.001 0.000 0.243 149 A C -0.005 177.615 177.584 0.061 0.000 1.082 149 A CA 0.151 52.155 52.037 -0.055 0.000 0.786 149 A CB 0.286 19.337 19.000 0.085 0.000 1.029 149 A HN 0.186 nan 8.150 nan 0.000 0.495 150 R N -0.134 120.426 120.500 0.100 0.000 2.604 150 R HA 0.568 4.907 4.340 -0.001 0.000 0.281 150 R C -0.658 175.762 176.300 0.200 0.000 1.020 150 R CA -0.370 55.812 56.100 0.136 0.000 0.899 150 R CB 1.643 32.014 30.300 0.118 0.000 1.205 150 R HN 0.898 nan 8.270 nan 0.000 0.450 151 A N 2.936 125.848 122.820 0.153 0.000 2.409 151 A HA 0.384 4.703 4.320 -0.001 0.000 0.267 151 A C 0.265 177.947 177.584 0.164 0.000 1.127 151 A CA -0.320 51.774 52.037 0.095 0.000 0.795 151 A CB -0.417 18.607 19.000 0.041 0.000 1.061 151 A HN 0.685 nan 8.150 nan 0.000 0.502 152 F N 1.628 121.608 119.950 0.050 0.000 2.837 152 F HA 0.455 4.981 4.527 -0.001 0.000 0.298 152 F C 1.217 177.025 175.800 0.012 0.000 1.161 152 F CA -0.399 57.621 58.000 0.034 0.000 1.353 152 F CB -0.317 38.699 39.000 0.028 0.000 0.951 152 F HN 0.486 nan 8.300 nan 0.000 0.508 153 G N 0.749 109.507 108.800 -0.070 0.000 2.485 153 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.221 153 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.221 153 G C 0.426 175.347 174.900 0.034 0.000 1.115 153 G CA 1.050 46.122 45.100 -0.046 0.000 0.751 153 G HN 0.324 nan 8.290 nan 0.000 0.567 154 V N 0.710 120.669 119.914 0.075 0.000 2.769 154 V HA 0.409 4.528 4.120 -0.001 0.000 0.312 154 V C -2.176 173.977 176.094 0.097 0.000 1.061 154 V CA -1.744 60.596 62.300 0.066 0.000 0.931 154 V CB 2.510 34.367 31.823 0.056 0.000 1.010 154 V HN -0.045 nan 8.190 nan 0.000 0.433 155 P HA 0.116 nan 4.420 nan 0.000 0.268 155 P C -0.817 176.579 177.300 0.160 0.000 1.204 155 P CA 0.024 63.094 63.100 -0.050 0.000 0.768 155 P CB 0.368 31.730 31.700 -0.563 0.000 0.842 156 V N 5.309 125.389 119.914 0.276 0.000 2.408 156 V HA 0.181 4.301 4.120 -0.001 0.000 0.267 156 V C 0.973 177.400 176.094 0.555 0.000 1.047 156 V CA -0.272 62.261 62.300 0.390 0.000 0.937 156 V CB 0.204 32.233 31.823 0.343 0.000 0.999 156 V HN 0.466 nan 8.190 nan 0.000 0.472 157 R N 2.736 123.519 120.500 0.472 0.000 2.491 157 R HA 0.268 4.607 4.340 -0.001 0.000 0.283 157 R C 0.414 176.922 176.300 0.347 0.000 1.072 157 R CA -0.129 56.144 56.100 0.288 0.000 1.048 157 R CB 0.400 30.800 30.300 0.167 0.000 0.983 157 R HN 0.683 nan 8.270 nan 0.000 0.450 158 T N 3.844 118.425 114.554 0.045 0.000 2.888 158 T HA 0.010 4.359 4.350 -0.001 0.000 0.301 158 T C -0.352 174.502 174.700 0.257 0.000 1.001 158 T CA 0.204 62.289 62.100 -0.025 0.000 1.147 158 T CB 0.096 68.777 68.868 -0.311 0.000 0.931 158 T HN 0.184 nan 8.240 nan 0.000 0.541 159 Y N 3.964 124.291 120.300 0.045 0.000 2.587 159 Y HA 0.076 4.625 4.550 -0.001 0.000 0.344 159 Y C 2.283 178.139 175.900 -0.073 0.000 1.061 159 Y CA -1.142 56.973 58.100 0.026 0.000 1.370 159 Y CB -1.176 37.346 38.460 0.103 0.000 1.163 159 Y HN 0.810 nan 8.280 nan 0.000 0.527 160 T N 0.708 115.234 114.554 -0.046 0.000 2.481 160 T HA -0.258 4.091 4.350 -0.001 0.000 0.252 160 T C 0.354 174.873 174.700 -0.301 0.000 1.242 160 T CA 1.655 63.592 62.100 -0.271 0.000 1.170 160 T CB -0.593 67.959 68.868 -0.525 0.000 0.860 160 T HN 0.538 nan 8.240 nan 0.000 0.422 161 H N 1.993 121.116 119.070 0.088 0.000 2.504 161 H HA 0.710 5.265 4.556 -0.001 0.000 0.322 161 H C -0.503 174.910 175.328 0.142 0.000 1.055 161 H CA -0.780 55.318 56.048 0.084 0.000 1.231 161 H CB 1.306 31.100 29.762 0.054 0.000 1.417 161 H HN 0.504 nan 8.280 nan 0.000 0.472 162 E N 2.997 123.331 120.200 0.223 0.000 2.145 162 E HA 0.209 4.559 4.350 -0.001 0.000 0.262 162 E C -0.883 175.814 176.600 0.161 0.000 0.883 162 E CA -0.567 55.959 56.400 0.211 0.000 0.748 162 E CB 1.230 31.015 29.700 0.142 0.000 1.140 162 E HN 0.316 nan 8.360 nan 0.000 0.417 163 V N 6.273 126.291 119.914 0.173 0.000 3.140 163 V HA 0.207 4.326 4.120 -0.001 0.000 0.379 163 V C -0.348 175.790 176.094 0.073 0.000 1.296 163 V CA -0.079 62.286 62.300 0.109 0.000 1.351 163 V CB -0.186 31.696 31.823 0.098 0.000 1.311 163 V HN 0.571 nan 8.190 nan 0.000 0.508 164 V N -0.012 119.937 119.914 0.059 0.000 3.134 164 V HA 0.302 4.421 4.120 -0.001 0.000 0.313 164 V C 1.087 177.211 176.094 0.050 0.000 1.069 164 V CA -0.333 61.987 62.300 0.032 0.000 1.048 164 V CB 1.333 33.164 31.823 0.013 0.000 1.119 164 V HN 0.416 nan 8.190 nan 0.000 0.461 165 T N 0.661 115.254 114.554 0.065 0.000 2.855 165 T HA 0.073 4.422 4.350 -0.001 0.000 0.322 165 T C 0.632 175.400 174.700 0.113 0.000 1.088 165 T CA 0.103 62.252 62.100 0.082 0.000 1.104 165 T CB 0.190 69.174 68.868 0.192 0.000 0.996 165 T HN 0.516 nan 8.240 nan 0.000 0.549 166 L N 2.684 123.955 121.223 0.081 0.000 2.286 166 L HA 0.311 4.650 4.340 -0.001 0.000 0.203 166 L C 1.667 178.705 176.870 0.280 0.000 1.068 166 L CA 1.143 56.079 54.840 0.160 0.000 0.811 166 L CB -0.912 41.242 42.059 0.158 0.000 0.989 166 L HN 0.753 nan 8.230 nan 0.000 0.467 167 W N -0.480 120.782 121.300 -0.063 0.000 2.374 167 W HA -0.168 4.491 4.660 -0.001 0.000 0.288 167 W C 1.879 178.164 176.519 -0.391 0.000 1.218 167 W CA 0.805 57.983 57.345 -0.278 0.000 1.245 167 W CB -1.123 28.007 29.460 -0.551 0.000 1.126 167 W HN 0.223 nan 8.180 nan 0.000 0.545 168 Y N -0.771 119.783 120.300 0.424 0.000 2.485 168 Y HA 0.252 4.801 4.550 -0.001 0.000 0.260 168 Y C 1.248 177.382 175.900 0.390 0.000 1.173 168 Y CA -0.569 57.765 58.100 0.390 0.000 1.252 168 Y CB -0.520 38.096 38.460 0.261 0.000 1.123 168 Y HN -0.321 nan 8.280 nan 0.000 0.524 169 R N 1.775 122.474 120.500 0.331 0.000 2.389 169 R HA 0.517 4.857 4.340 -0.001 0.000 0.295 169 R C 0.113 176.362 176.300 -0.085 0.000 1.075 169 R CA -0.213 55.987 56.100 0.168 0.000 1.005 169 R CB 0.444 30.801 30.300 0.095 0.000 0.987 169 R HN 0.230 nan 8.270 nan 0.000 0.452 170 A N 6.292 128.944 122.820 -0.281 0.000 2.462 170 A HA 0.217 4.536 4.320 -0.001 0.000 0.243 170 A C -1.623 175.588 177.584 -0.621 0.000 1.076 170 A CA -1.295 50.227 52.037 -0.859 0.000 0.773 170 A CB 0.271 19.054 19.000 -0.360 0.000 1.010 170 A HN 0.739 nan 8.150 nan 0.000 0.493 171 P HA -0.168 nan 4.420 nan 0.000 0.221 171 P C 1.003 178.358 177.300 0.091 0.000 1.150 171 P CA 1.323 64.280 63.100 -0.239 0.000 0.800 171 P CB 0.131 31.803 31.700 -0.047 0.000 0.787 172 E N 0.799 121.064 120.200 0.108 0.000 2.150 172 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 172 E C 2.081 178.732 176.600 0.086 0.000 0.985 172 E CA 0.902 57.478 56.400 0.293 0.000 0.814 172 E CB -1.240 28.621 29.700 0.268 0.000 0.752 172 E HN 0.289 nan 8.360 nan 0.000 0.466 173 I N 1.172 121.728 120.570 -0.023 0.000 2.226 173 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 173 I C 2.637 178.733 176.117 -0.036 0.000 1.100 173 I CA 0.999 62.256 61.300 -0.073 0.000 1.374 173 I CB -0.290 37.670 38.000 -0.068 0.000 1.057 173 I HN 0.009 nan 8.210 nan 0.000 0.413 174 L N -0.028 121.181 121.223 -0.024 0.000 2.141 174 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 174 L C 2.051 178.944 176.870 0.038 0.000 1.094 174 L CA 1.112 55.946 54.840 -0.010 0.000 0.763 174 L CB -0.359 41.670 42.059 -0.049 0.000 0.908 174 L HN 0.266 nan 8.230 nan 0.000 0.437 175 L N -0.498 120.774 121.223 0.082 0.000 2.611 175 L HA 0.218 4.557 4.340 -0.001 0.000 0.229 175 L C 1.220 178.120 176.870 0.051 0.000 1.137 175 L CA 0.431 55.339 54.840 0.114 0.000 0.901 175 L CB -0.085 42.061 42.059 0.146 0.000 1.098 175 L HN 0.431 nan 8.230 nan 0.000 0.456 176 G N -0.036 108.771 108.800 0.011 0.000 2.134 176 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.209 176 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.209 176 G C 0.453 175.316 174.900 -0.061 0.000 0.993 176 G CA -0.117 44.964 45.100 -0.031 0.000 0.669 176 G HN 0.433 nan 8.290 nan 0.000 0.519 177 C N -0.548 118.724 119.300 -0.047 0.000 2.741 177 C HA 0.613 5.072 4.460 -0.001 0.000 0.403 177 C C 1.968 176.857 174.990 -0.169 0.000 1.282 177 C CA 0.698 59.675 59.018 -0.069 0.000 2.053 177 C CB 0.930 28.673 27.740 0.005 0.000 2.731 177 C HN 0.585 nan 8.230 nan 0.000 0.680 178 K N 0.303 120.568 120.400 -0.225 0.000 2.243 178 K HA 0.137 4.456 4.320 -0.001 0.000 0.201 178 K C -0.339 175.888 176.600 -0.622 0.000 1.051 178 K CA 0.832 56.847 56.287 -0.452 0.000 0.970 178 K CB 0.047 32.198 32.500 -0.582 0.000 0.755 178 K HN 0.802 nan 8.250 nan 0.000 0.465 179 Y N -1.059 119.188 120.300 -0.088 0.000 2.499 179 Y HA 0.299 4.848 4.550 -0.001 0.000 0.347 179 Y C -0.630 175.188 175.900 -0.136 0.000 0.987 179 Y CA -1.400 56.659 58.100 -0.069 0.000 1.044 179 Y CB 0.902 39.365 38.460 0.005 0.000 1.245 179 Y HN -0.161 nan 8.280 nan 0.000 0.461 180 Y N 0.913 121.306 120.300 0.155 0.000 2.314 180 Y HA 0.435 4.984 4.550 -0.001 0.000 0.334 180 Y C 0.804 176.681 175.900 -0.038 0.000 1.266 180 Y CA 0.229 58.347 58.100 0.030 0.000 1.391 180 Y CB 1.216 39.669 38.460 -0.012 0.000 1.306 180 Y HN 0.624 nan 8.280 nan 0.000 0.558 181 S N -1.797 113.943 115.700 0.066 0.000 2.704 181 S HA 0.231 4.701 4.470 -0.001 0.000 0.296 181 S C 0.730 175.192 174.600 -0.228 0.000 1.138 181 S CA -0.198 57.914 58.200 -0.147 0.000 0.875 181 S CB 1.004 64.143 63.200 -0.102 0.000 1.151 181 S HN 0.737 nan 8.310 nan 0.000 0.500 182 T N -1.358 112.925 114.554 -0.452 0.000 2.897 182 T HA -0.087 4.262 4.350 -0.001 0.000 0.271 182 T C 1.965 176.575 174.700 -0.150 0.000 1.084 182 T CA 1.384 63.158 62.100 -0.544 0.000 1.123 182 T CB -1.089 67.286 68.868 -0.822 0.000 0.865 182 T HN 1.063 nan 8.240 nan 0.000 0.496 183 A N 1.888 124.672 122.820 -0.060 0.000 2.024 183 A HA 0.027 4.347 4.320 -0.001 0.000 0.220 183 A C 2.725 180.400 177.584 0.152 0.000 1.164 183 A CA 1.813 53.888 52.037 0.063 0.000 0.643 183 A CB -1.147 17.878 19.000 0.041 0.000 0.806 183 A HN 0.842 nan 8.150 nan 0.000 0.451 184 V N -1.849 118.143 119.914 0.130 0.000 2.407 184 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 184 V C 1.777 178.021 176.094 0.250 0.000 1.055 184 V CA 2.393 64.812 62.300 0.197 0.000 1.049 184 V CB -0.923 31.019 31.823 0.199 0.000 0.662 184 V HN 0.395 nan 8.190 nan 0.000 0.455 185 D N 0.662 121.186 120.400 0.207 0.000 2.144 185 D HA -0.086 4.553 4.640 -0.001 0.000 0.199 185 D C 2.222 178.650 176.300 0.213 0.000 0.984 185 D CA 1.582 55.712 54.000 0.217 0.000 0.834 185 D CB -0.162 40.817 40.800 0.299 0.000 0.955 185 D HN 0.421 nan 8.370 nan 0.000 0.465 186 I N 0.350 121.063 120.570 0.239 0.000 2.252 186 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 186 I C 2.382 178.624 176.117 0.208 0.000 1.102 186 I CA 0.660 62.078 61.300 0.197 0.000 1.385 186 I CB -0.988 37.125 38.000 0.189 0.000 1.064 186 I HN 0.284 nan 8.210 nan 0.000 0.414 187 W N 2.229 123.598 121.300 0.115 0.000 2.335 187 W HA -0.251 4.409 4.660 -0.001 0.000 0.311 187 W C 2.533 179.158 176.519 0.176 0.000 1.213 187 W CA 1.958 59.382 57.345 0.131 0.000 1.274 187 W CB -0.389 29.138 29.460 0.111 0.000 1.148 187 W HN 0.098 nan 8.180 nan 0.000 0.498 188 S N 1.151 117.095 115.700 0.406 0.000 2.383 188 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 188 S C 1.685 176.396 174.600 0.185 0.000 1.030 188 S CA 1.460 59.868 58.200 0.348 0.000 1.002 188 S CB -0.718 62.642 63.200 0.266 0.000 0.829 188 S HN 0.141 nan 8.310 nan 0.000 0.467 189 L N 1.751 123.040 121.223 0.111 0.000 2.141 189 L HA 0.078 4.417 4.340 -0.001 0.000 0.209 189 L C 2.338 179.272 176.870 0.105 0.000 1.094 189 L CA 1.376 56.261 54.840 0.074 0.000 0.763 189 L CB -1.422 40.668 42.059 0.053 0.000 0.908 189 L HN 0.345 nan 8.230 nan 0.000 0.437 190 G N -1.522 107.300 108.800 0.036 0.000 2.421 190 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 190 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 190 G C 1.702 176.565 174.900 -0.061 0.000 1.171 190 G CA 0.986 46.071 45.100 -0.024 0.000 0.775 190 G HN 0.477 nan 8.290 nan 0.000 0.543 191 C N 0.356 119.608 119.300 -0.080 0.000 2.401 191 C HA -0.048 4.411 4.460 -0.001 0.000 0.276 191 C C 2.834 177.897 174.990 0.121 0.000 1.233 191 C CA 0.700 59.721 59.018 0.005 0.000 1.753 191 C CB -1.016 26.868 27.740 0.240 0.000 2.029 191 C HN 0.469 nan 8.230 nan 0.000 0.478 192 I N -0.398 120.294 120.570 0.205 0.000 2.406 192 I HA -0.115 4.054 4.170 -0.001 0.000 0.249 192 I C 2.362 178.604 176.117 0.208 0.000 1.122 192 I CA 1.059 62.475 61.300 0.193 0.000 1.431 192 I CB -0.493 37.558 38.000 0.086 0.000 1.087 192 I HN 0.243 nan 8.210 nan 0.000 0.424 193 F N 2.353 122.314 119.950 0.017 0.000 2.102 193 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 193 F C 2.419 178.199 175.800 -0.033 0.000 1.105 193 F CA 1.368 59.377 58.000 0.015 0.000 1.239 193 F CB -0.842 38.157 39.000 -0.002 0.000 0.991 193 F HN 0.021 nan 8.300 nan 0.000 0.474 194 A N 0.042 122.730 122.820 -0.221 0.000 1.902 194 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 194 A C 2.286 179.746 177.584 -0.208 0.000 1.181 194 A CA 1.744 53.552 52.037 -0.382 0.000 0.623 194 A CB -1.094 17.634 19.000 -0.454 0.000 0.818 194 A HN 0.594 nan 8.150 nan 0.000 0.443 195 E N -0.488 119.660 120.200 -0.085 0.000 2.051 195 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 195 E C 2.035 178.642 176.600 0.013 0.000 0.991 195 E CA 1.532 57.917 56.400 -0.024 0.000 0.799 195 E CB -0.235 29.518 29.700 0.089 0.000 0.748 195 E HN 0.653 nan 8.360 nan 0.000 0.449 196 M N 0.009 119.659 119.600 0.083 0.000 2.213 196 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 196 M C 2.251 178.584 176.300 0.055 0.000 1.062 196 M CA 0.932 56.300 55.300 0.114 0.000 1.105 196 M CB 0.039 32.774 32.600 0.225 0.000 1.385 196 M HN 0.101 nan 8.290 nan 0.000 0.417 197 V N -0.007 119.908 119.914 0.001 0.000 2.323 197 V HA -0.182 3.938 4.120 -0.001 0.000 0.244 197 V C 2.410 178.454 176.094 -0.084 0.000 1.041 197 V CA 2.261 64.531 62.300 -0.049 0.000 1.025 197 V CB -0.747 30.978 31.823 -0.163 0.000 0.656 197 V HN 0.611 nan 8.190 nan 0.000 0.451 198 T N -3.324 111.157 114.554 -0.122 0.000 3.086 198 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 198 T C 1.041 175.682 174.700 -0.098 0.000 1.074 198 T CA 0.035 62.059 62.100 -0.126 0.000 0.988 198 T CB -0.031 68.731 68.868 -0.177 0.000 0.988 198 T HN 0.478 nan 8.240 nan 0.000 0.530 199 R N 0.267 120.724 120.500 -0.071 0.000 3.989 199 R HA -0.160 4.179 4.340 -0.001 0.000 0.377 199 R C 0.075 176.342 176.300 -0.056 0.000 1.158 199 R CA 1.336 57.403 56.100 -0.056 0.000 1.035 199 R CB -1.856 28.407 30.300 -0.063 0.000 1.557 199 R HN 0.799 nan 8.270 nan 0.000 0.551 200 R N -0.700 119.751 120.500 -0.081 0.000 2.707 200 R HA 0.708 5.047 4.340 -0.001 0.000 0.272 200 R C -0.856 175.363 176.300 -0.134 0.000 1.011 200 R CA -0.220 55.824 56.100 -0.094 0.000 0.893 200 R CB 1.448 31.676 30.300 -0.121 0.000 1.233 200 R HN 0.050 nan 8.270 nan 0.000 0.464 201 A N 2.513 125.245 122.820 -0.146 0.000 2.540 201 A HA 0.067 4.386 4.320 -0.001 0.000 0.239 201 A C 0.868 178.220 177.584 -0.387 0.000 1.061 201 A CA -0.427 51.471 52.037 -0.233 0.000 0.758 201 A CB 0.220 18.986 19.000 -0.389 0.000 0.991 201 A HN 0.751 nan 8.150 nan 0.000 0.502 202 L N 2.170 123.121 121.223 -0.452 0.000 2.027 202 L HA 0.132 4.471 4.340 -0.001 0.000 0.206 202 L C 0.253 176.663 176.870 -0.768 0.000 1.074 202 L CA 1.896 56.296 54.840 -0.733 0.000 0.745 202 L CB -0.357 41.082 42.059 -1.033 0.000 0.898 202 L HN 0.606 nan 8.230 nan 0.000 0.433 203 F N 1.095 120.850 119.950 -0.324 0.000 2.531 203 F HA 0.403 4.929 4.527 -0.001 0.000 0.333 203 F C -2.064 173.405 175.800 -0.552 0.000 1.292 203 F CA -2.754 55.066 58.000 -0.300 0.000 1.184 203 F CB 0.234 39.168 39.000 -0.111 0.000 1.426 203 F HN 0.039 nan 8.300 nan 0.000 0.559 204 P HA 0.161 nan 4.420 nan 0.000 0.220 204 P C 0.655 177.571 177.300 -0.640 0.000 1.806 204 P CA 0.277 62.504 63.100 -1.455 0.000 0.976 204 P CB 0.348 31.273 31.700 -1.291 0.000 1.952 205 G N 0.640 109.297 108.800 -0.239 0.000 2.616 205 G HA2 0.117 4.076 3.960 -0.001 0.000 0.268 205 G HA3 0.117 4.076 3.960 -0.001 0.000 0.268 205 G C 0.242 175.268 174.900 0.210 0.000 1.213 205 G CA -0.217 44.894 45.100 0.019 0.000 0.926 205 G HN 0.114 nan 8.290 nan 0.000 0.523 206 D N -1.793 118.683 120.400 0.128 0.000 2.489 206 D HA 0.158 4.798 4.640 -0.001 0.000 0.231 206 D C 1.115 177.463 176.300 0.081 0.000 1.114 206 D CA 0.716 54.796 54.000 0.133 0.000 0.842 206 D CB 0.876 41.722 40.800 0.076 0.000 1.133 206 D HN 0.473 nan 8.370 nan 0.000 0.506 207 S N -1.300 114.426 115.700 0.044 0.000 2.752 207 S HA 0.357 4.826 4.470 -0.001 0.000 0.284 207 S C 0.723 175.320 174.600 -0.005 0.000 1.189 207 S CA -0.658 57.551 58.200 0.015 0.000 0.835 207 S CB 2.134 65.322 63.200 -0.020 0.000 1.192 207 S HN -0.194 nan 8.310 nan 0.000 0.506 208 E N -0.292 119.896 120.200 -0.020 0.000 2.072 208 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 208 E C 1.684 178.216 176.600 -0.114 0.000 0.985 208 E CA 1.130 57.505 56.400 -0.041 0.000 0.801 208 E CB -0.224 29.465 29.700 -0.018 0.000 0.750 208 E HN 0.547 nan 8.360 nan 0.000 0.452 209 I N 1.431 121.905 120.570 -0.160 0.000 2.315 209 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 209 I C 1.842 177.711 176.117 -0.413 0.000 1.117 209 I CA 1.453 62.556 61.300 -0.327 0.000 1.404 209 I CB -0.002 37.782 38.000 -0.359 0.000 1.071 209 I HN -0.009 nan 8.210 nan 0.000 0.419 210 D N -0.588 119.667 120.400 -0.241 0.000 2.178 210 D HA -0.256 4.384 4.640 -0.001 0.000 0.202 210 D C 2.131 178.381 176.300 -0.084 0.000 0.974 210 D CA 1.066 54.975 54.000 -0.151 0.000 0.841 210 D CB -0.045 40.715 40.800 -0.065 0.000 0.953 210 D HN 0.385 nan 8.370 nan 0.000 0.478 211 Q N -0.144 119.604 119.800 -0.086 0.000 2.119 211 Q HA 0.008 4.347 4.340 -0.001 0.000 0.201 211 Q C 2.130 178.023 176.000 -0.179 0.000 0.972 211 Q CA 1.047 56.806 55.803 -0.072 0.000 0.847 211 Q CB -0.347 28.383 28.738 -0.013 0.000 0.903 211 Q HN 0.383 nan 8.270 nan 0.000 0.433 212 L N -0.740 120.321 121.223 -0.270 0.000 2.093 212 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 212 L C 1.620 178.127 176.870 -0.604 0.000 1.085 212 L CA 0.709 55.223 54.840 -0.542 0.000 0.755 212 L CB -0.224 41.462 42.059 -0.622 0.000 0.904 212 L HN 0.293 nan 8.230 nan 0.000 0.435 213 F N -0.070 119.599 119.950 -0.469 0.000 2.367 213 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 213 F C 2.582 178.399 175.800 0.030 0.000 1.094 213 F CA 0.704 58.629 58.000 -0.126 0.000 1.409 213 F CB -0.572 38.486 39.000 0.096 0.000 1.064 213 F HN -0.066 nan 8.300 nan 0.000 0.528 214 R N 0.095 120.655 120.500 0.100 0.000 2.075 214 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 214 R C 2.243 178.591 176.300 0.081 0.000 1.126 214 R CA 1.227 57.381 56.100 0.090 0.000 0.963 214 R CB -0.443 29.912 30.300 0.092 0.000 0.858 214 R HN 0.211 nan 8.270 nan 0.000 0.435 215 I N -0.141 120.278 120.570 -0.252 0.000 2.127 215 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 215 I C 1.667 177.914 176.117 0.217 0.000 1.075 215 I CA 1.210 62.253 61.300 -0.428 0.000 1.334 215 I CB -0.311 37.399 38.000 -0.484 0.000 1.040 215 I HN 0.075 nan 8.210 nan 0.000 0.405 216 F N 1.510 121.570 119.950 0.183 0.000 2.161 216 F HA -0.186 4.341 4.527 -0.001 0.000 0.300 216 F C 2.593 178.611 175.800 0.364 0.000 1.089 216 F CA 1.435 59.624 58.000 0.314 0.000 1.282 216 F CB -1.022 38.123 39.000 0.243 0.000 1.010 216 F HN 0.223 nan 8.300 nan 0.000 0.485 217 R N -1.397 119.319 120.500 0.360 0.000 2.313 217 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 217 R C 1.294 177.596 176.300 0.004 0.000 0.958 217 R CA 1.190 57.240 56.100 -0.084 0.000 1.047 217 R CB -0.850 29.003 30.300 -0.746 0.000 0.955 217 R HN 0.027 nan 8.270 nan 0.000 0.481 218 T N 0.538 115.192 114.554 0.167 0.000 3.021 218 T HA 0.240 4.589 4.350 -0.001 0.000 0.245 218 T C 1.309 176.131 174.700 0.202 0.000 1.028 218 T CA 0.439 62.632 62.100 0.154 0.000 1.139 218 T CB 0.197 69.228 68.868 0.272 0.000 0.884 218 T HN 0.115 nan 8.240 nan 0.000 0.457 219 L N 0.504 121.910 121.223 0.306 0.000 2.766 219 L HA 0.454 4.793 4.340 -0.001 0.000 0.242 219 L C 0.970 178.073 176.870 0.388 0.000 1.136 219 L CA -0.361 54.672 54.840 0.322 0.000 0.933 219 L CB 0.135 42.331 42.059 0.228 0.000 1.241 219 L HN 0.378 nan 8.230 nan 0.000 0.522 220 G N 0.355 109.373 108.800 0.365 0.000 2.721 220 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G C -0.284 174.752 174.900 0.227 0.000 1.236 220 G CA -0.805 44.475 45.100 0.300 0.000 0.786 220 G HN -0.069 nan 8.290 nan 0.000 0.616 221 T N 4.836 119.371 114.554 -0.032 0.000 2.870 221 T HA 0.501 4.850 4.350 -0.001 0.000 0.300 221 T C -1.243 173.190 174.700 -0.445 0.000 0.989 221 T CA 0.163 61.923 62.100 -0.567 0.000 1.139 221 T CB 1.187 69.690 68.868 -0.608 0.000 0.920 221 T HN 0.654 nan 8.240 nan 0.000 0.537 222 P HA 0.341 nan 4.420 nan 0.000 0.274 222 P C -0.971 176.178 177.300 -0.252 0.000 1.231 222 P CA -0.461 62.341 63.100 -0.498 0.000 0.790 222 P CB 0.859 32.123 31.700 -0.727 0.000 0.951 223 D N -0.951 119.366 120.400 -0.138 0.000 2.714 223 D HA 0.172 4.811 4.640 -0.001 0.000 0.278 223 D C 0.813 177.063 176.300 -0.085 0.000 1.102 223 D CA -0.620 53.306 54.000 -0.125 0.000 1.108 223 D CB 0.178 40.931 40.800 -0.077 0.000 1.444 223 D HN 0.146 nan 8.370 nan 0.000 0.568 224 E N -0.567 119.570 120.200 -0.105 0.000 2.333 224 E HA -0.058 4.291 4.350 -0.001 0.000 0.198 224 E C 1.890 178.497 176.600 0.011 0.000 1.007 224 E CA 0.606 56.962 56.400 -0.073 0.000 0.845 224 E CB -0.005 29.638 29.700 -0.096 0.000 0.766 224 E HN 0.340 nan 8.360 nan 0.000 0.507 225 V N 0.841 120.766 119.914 0.019 0.000 2.273 225 V HA -0.194 3.925 4.120 -0.001 0.000 0.242 225 V C 2.594 178.747 176.094 0.098 0.000 1.035 225 V CA 1.378 63.707 62.300 0.048 0.000 1.013 225 V CB -0.685 31.157 31.823 0.033 0.000 0.652 225 V HN 0.073 nan 8.190 nan 0.000 0.452 226 V N -2.258 117.723 119.914 0.112 0.000 2.392 226 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 226 V C 0.983 177.262 176.094 0.310 0.000 1.059 226 V CA 1.414 63.820 62.300 0.178 0.000 1.051 226 V CB -0.548 31.376 31.823 0.168 0.000 0.658 226 V HN 0.682 nan 8.190 nan 0.000 0.455 227 W N 2.131 123.448 121.300 0.028 0.000 2.534 227 W HA 0.535 5.194 4.660 -0.001 0.000 0.292 227 W C -3.309 173.199 176.519 -0.018 0.000 1.027 227 W CA -3.549 53.821 57.345 0.041 0.000 1.304 227 W CB 0.794 30.270 29.460 0.026 0.000 1.187 227 W HN 0.047 nan 8.180 nan 0.000 0.356 228 P HA 0.274 nan 4.420 nan 0.000 0.263 228 P C 0.859 178.162 177.300 0.005 0.000 1.195 228 P CA 2.157 65.309 63.100 0.086 0.000 0.762 228 P CB 0.861 32.623 31.700 0.104 0.000 0.799 229 G N 2.035 110.742 108.800 -0.155 0.000 2.259 229 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 229 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 229 G C 0.954 175.567 174.900 -0.479 0.000 1.001 229 G CA 0.155 45.108 45.100 -0.245 0.000 0.627 229 G HN 0.504 nan 8.290 nan 0.000 0.501 230 V N 2.331 121.803 119.914 -0.738 0.000 2.515 230 V HA -0.030 4.089 4.120 -0.001 0.000 0.250 230 V C 2.973 178.480 176.094 -0.979 0.000 1.058 230 V CA 3.707 65.365 62.300 -1.071 0.000 1.064 230 V CB -0.615 30.395 31.823 -1.354 0.000 0.675 230 V HN 1.035 nan 8.190 nan 0.000 0.461 231 T N -2.378 111.576 114.554 -1.000 0.000 3.051 231 T HA -0.069 4.280 4.350 -0.001 0.000 0.269 231 T C 1.446 175.817 174.700 -0.548 0.000 1.127 231 T CA 1.391 62.782 62.100 -1.182 0.000 1.107 231 T CB -0.384 68.034 68.868 -0.751 0.000 0.898 231 T HN 0.533 nan 8.240 nan 0.000 0.517 232 S N 0.558 116.028 115.700 -0.383 0.000 2.557 232 S HA 0.416 4.885 4.470 -0.001 0.000 0.223 232 S C 0.443 174.946 174.600 -0.162 0.000 0.969 232 S CA -0.449 57.627 58.200 -0.206 0.000 0.927 232 S CB -0.259 62.846 63.200 -0.157 0.000 0.806 232 S HN 0.479 nan 8.310 nan 0.000 0.489 233 M N 2.020 121.500 119.600 -0.200 0.000 2.233 233 M HA 0.205 4.684 4.480 -0.001 0.000 0.350 233 M C -1.712 174.571 176.300 -0.027 0.000 1.176 233 M CA -2.082 53.147 55.300 -0.119 0.000 1.150 233 M CB 0.470 32.969 32.600 -0.167 0.000 1.530 233 M HN -0.132 nan 8.290 nan 0.000 0.459 234 P HA -0.189 nan 4.420 nan 0.000 0.217 234 P C 0.182 177.488 177.300 0.009 0.000 1.151 234 P CA 1.453 64.543 63.100 -0.017 0.000 0.849 234 P CB 0.191 31.872 31.700 -0.032 0.000 0.787 235 D N -3.462 116.967 120.400 0.047 0.000 2.402 235 D HA 0.043 4.683 4.640 -0.001 0.000 0.216 235 D C 0.078 176.454 176.300 0.126 0.000 1.128 235 D CA -0.262 53.779 54.000 0.069 0.000 0.833 235 D CB -0.132 40.713 40.800 0.076 0.000 0.971 235 D HN 0.214 nan 8.370 nan 0.000 0.503 236 Y N 1.933 122.218 120.300 -0.024 0.000 2.346 236 Y HA 0.197 4.746 4.550 -0.001 0.000 0.330 236 Y C -0.162 175.481 175.900 -0.427 0.000 1.178 236 Y CA -0.007 58.045 58.100 -0.081 0.000 1.331 236 Y CB 0.580 38.972 38.460 -0.112 0.000 1.253 236 Y HN -0.378 nan 8.280 nan 0.000 0.529 237 K N 7.864 127.161 120.400 -1.839 0.000 2.426 237 K HA 0.257 4.576 4.320 -0.001 0.000 0.254 237 K C -2.082 173.680 176.600 -1.397 0.000 0.936 237 K CA -1.935 53.533 56.287 -1.366 0.000 0.801 237 K CB 1.954 33.746 32.500 -1.181 0.000 1.139 237 K HN 0.410 nan 8.250 nan 0.000 0.424 238 P HA -0.180 nan 4.420 nan 0.000 0.225 238 P C 0.705 177.842 177.300 -0.273 0.000 1.148 238 P CA 1.105 64.039 63.100 -0.277 0.000 0.779 238 P CB 0.232 31.878 31.700 -0.089 0.000 0.780 239 S N -1.976 113.539 115.700 -0.308 0.000 2.607 239 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 239 S C 0.642 175.187 174.600 -0.091 0.000 0.969 239 S CA -0.467 57.628 58.200 -0.175 0.000 0.927 239 S CB -1.136 61.995 63.200 -0.114 0.000 0.772 239 S HN -0.188 nan 8.310 nan 0.000 0.533 240 F N 4.022 123.812 119.950 -0.267 0.000 2.563 240 F HA 0.343 4.870 4.527 -0.001 0.000 0.363 240 F C -1.639 173.890 175.800 -0.451 0.000 1.123 240 F CA -2.818 54.999 58.000 -0.304 0.000 1.307 240 F CB -0.320 38.458 39.000 -0.370 0.000 1.115 240 F HN 0.108 nan 8.300 nan 0.000 0.592 241 P HA 0.018 nan 4.420 nan 0.000 0.270 241 P C -0.710 176.111 177.300 -0.798 0.000 1.223 241 P CA -0.284 62.363 63.100 -0.755 0.000 0.785 241 P CB 0.601 31.489 31.700 -1.353 0.000 0.923 242 K N 1.746 121.801 120.400 -0.575 0.000 2.354 242 K HA 0.270 4.590 4.320 -0.001 0.000 0.257 242 K C -0.615 175.860 176.600 -0.209 0.000 1.062 242 K CA -0.122 55.955 56.287 -0.350 0.000 0.971 242 K CB 0.189 32.587 32.500 -0.171 0.000 1.305 242 K HN 0.484 nan 8.250 nan 0.000 0.449 243 W N 0.935 122.173 121.300 -0.104 0.000 2.512 243 W HA 0.519 5.179 4.660 -0.001 0.000 0.335 243 W C 0.468 176.970 176.519 -0.028 0.000 1.088 243 W CA -1.600 55.712 57.345 -0.055 0.000 1.236 243 W CB 1.095 30.530 29.460 -0.041 0.000 1.307 243 W HN 0.420 nan 8.180 nan 0.000 0.567 244 A N 3.282 126.246 122.820 0.241 0.000 2.371 244 A HA 0.407 4.726 4.320 -0.001 0.000 0.257 244 A C 0.510 178.188 177.584 0.156 0.000 1.089 244 A CA -0.569 51.557 52.037 0.148 0.000 0.794 244 A CB 0.270 19.332 19.000 0.103 0.000 1.029 244 A HN 0.654 nan 8.150 nan 0.000 0.488 245 R N 1.205 121.792 120.500 0.145 0.000 2.570 245 R HA 0.062 4.401 4.340 -0.001 0.000 0.277 245 R C -0.257 176.116 176.300 0.123 0.000 1.039 245 R CA 0.381 56.576 56.100 0.159 0.000 1.065 245 R CB 0.243 30.638 30.300 0.158 0.000 0.964 245 R HN 0.840 nan 8.270 nan 0.000 0.428 246 Q N 1.783 121.660 119.800 0.128 0.000 2.222 246 Q HA 0.073 4.412 4.340 -0.001 0.000 0.252 246 Q C -0.919 175.157 176.000 0.126 0.000 0.926 246 Q CA -0.691 55.160 55.803 0.080 0.000 0.899 246 Q CB 1.472 30.223 28.738 0.021 0.000 1.250 246 Q HN 0.532 nan 8.270 nan 0.000 0.441 247 D N 1.376 121.827 120.400 0.084 0.000 2.401 247 D HA -0.032 4.607 4.640 -0.001 0.000 0.254 247 D C 0.500 176.892 176.300 0.153 0.000 1.192 247 D CA 0.263 54.333 54.000 0.115 0.000 0.885 247 D CB 0.452 41.285 40.800 0.056 0.000 1.147 247 D HN 0.412 nan 8.370 nan 0.000 0.478 248 F N 1.689 121.606 119.950 -0.055 0.000 2.225 248 F HA -0.239 4.287 4.527 -0.001 0.000 0.302 248 F C 2.534 178.277 175.800 -0.095 0.000 1.068 248 F CA 0.998 58.946 58.000 -0.087 0.000 1.327 248 F CB -0.526 38.414 39.000 -0.099 0.000 1.043 248 F HN 0.334 nan 8.300 nan 0.000 0.506 249 S N -0.710 115.034 115.700 0.074 0.000 2.447 249 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 249 S C 1.793 176.365 174.600 -0.047 0.000 1.006 249 S CA 0.781 58.984 58.200 0.005 0.000 0.957 249 S CB -0.178 63.031 63.200 0.014 0.000 0.773 249 S HN 0.431 nan 8.310 nan 0.000 0.507 250 K N 0.871 121.235 120.400 -0.061 0.000 2.242 250 K HA 0.180 4.499 4.320 -0.001 0.000 0.200 250 K C 1.963 178.469 176.600 -0.155 0.000 1.050 250 K CA 0.527 56.759 56.287 -0.092 0.000 0.981 250 K CB -0.263 32.193 32.500 -0.074 0.000 0.795 250 K HN 0.252 nan 8.250 nan 0.000 0.477 251 V N 1.821 121.600 119.914 -0.226 0.000 2.307 251 V HA -0.122 3.997 4.120 -0.001 0.000 0.245 251 V C 1.508 177.392 176.094 -0.351 0.000 1.045 251 V CA 1.316 63.405 62.300 -0.351 0.000 1.024 251 V CB -0.217 31.242 31.823 -0.606 0.000 0.651 251 V HN 0.152 nan 8.190 nan 0.000 0.449 252 V N -3.474 116.245 119.914 -0.325 0.000 2.405 252 V HA 0.413 4.532 4.120 -0.001 0.000 0.253 252 V C -1.906 174.081 176.094 -0.179 0.000 0.963 252 V CA -1.422 60.707 62.300 -0.284 0.000 1.003 252 V CB 0.364 31.967 31.823 -0.366 0.000 1.251 252 V HN 0.216 nan 8.190 nan 0.000 0.520 253 P HA -0.080 nan 4.420 nan 0.000 0.216 253 P C -1.150 176.111 177.300 -0.065 0.000 1.157 253 P CA 2.085 65.131 63.100 -0.089 0.000 0.880 253 P CB -0.984 30.667 31.700 -0.082 0.000 0.791 254 P HA -0.018 nan 4.420 nan 0.000 0.234 254 P C 0.200 177.492 177.300 -0.013 0.000 1.167 254 P CA 0.529 63.608 63.100 -0.035 0.000 0.763 254 P CB -0.136 31.544 31.700 -0.034 0.000 0.835 255 L N 1.762 122.963 121.223 -0.037 0.000 2.326 255 L HA 0.201 4.540 4.340 -0.001 0.000 0.278 255 L C 0.529 177.413 176.870 0.023 0.000 1.092 255 L CA -0.852 53.982 54.840 -0.010 0.000 0.810 255 L CB 0.196 42.188 42.059 -0.112 0.000 1.153 255 L HN -0.065 nan 8.230 nan 0.000 0.439 256 D N 2.305 122.754 120.400 0.082 0.000 2.369 256 D HA -0.017 4.622 4.640 -0.001 0.000 0.241 256 D C 0.727 177.066 176.300 0.065 0.000 1.271 256 D CA -0.084 53.965 54.000 0.082 0.000 0.942 256 D CB 0.440 41.316 40.800 0.127 0.000 1.129 256 D HN 0.615 nan 8.370 nan 0.000 0.476 257 E N -0.610 119.626 120.200 0.060 0.000 2.085 257 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 257 E C 1.308 177.948 176.600 0.066 0.000 0.994 257 E CA 1.438 57.866 56.400 0.047 0.000 0.801 257 E CB -0.008 29.716 29.700 0.039 0.000 0.743 257 E HN 0.461 nan 8.360 nan 0.000 0.453 258 D N -0.253 120.225 120.400 0.130 0.000 2.117 258 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 258 D C 1.990 178.322 176.300 0.054 0.000 0.987 258 D CA 1.306 55.439 54.000 0.222 0.000 0.829 258 D CB -0.511 40.491 40.800 0.336 0.000 0.961 258 D HN 0.276 nan 8.370 nan 0.000 0.460 259 G N 0.406 109.147 108.800 -0.099 0.000 2.408 259 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 259 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 259 G C 1.752 176.465 174.900 -0.311 0.000 1.150 259 G CA 0.173 44.879 45.100 -0.656 0.000 0.776 259 G HN 0.209 nan 8.290 nan 0.000 0.542 260 R N 0.316 120.740 120.500 -0.126 0.000 2.092 260 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 260 R C 2.917 179.154 176.300 -0.105 0.000 1.119 260 R CA 1.284 57.367 56.100 -0.027 0.000 0.970 260 R CB -0.347 29.981 30.300 0.046 0.000 0.864 260 R HN 0.427 nan 8.270 nan 0.000 0.440 261 S N 1.108 116.756 115.700 -0.086 0.000 2.368 261 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 261 S C 1.946 176.463 174.600 -0.139 0.000 1.030 261 S CA 1.110 59.276 58.200 -0.057 0.000 0.999 261 S CB -0.116 63.163 63.200 0.130 0.000 0.844 261 S HN 0.275 nan 8.310 nan 0.000 0.459 262 L N 1.097 122.094 121.223 -0.376 0.000 2.027 262 L HA 0.149 4.488 4.340 -0.001 0.000 0.206 262 L C 2.198 178.962 176.870 -0.178 0.000 1.074 262 L CA 1.754 56.254 54.840 -0.567 0.000 0.745 262 L CB -0.822 40.672 42.059 -0.940 0.000 0.898 262 L HN 0.448 nan 8.230 nan 0.000 0.433 263 L N -0.379 120.808 121.223 -0.060 0.000 2.083 263 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 263 L C 2.701 179.607 176.870 0.060 0.000 1.083 263 L CA 2.046 56.919 54.840 0.055 0.000 0.752 263 L CB -0.839 41.197 42.059 -0.038 0.000 0.899 263 L HN 0.617 nan 8.230 nan 0.000 0.433 264 S N -1.423 114.216 115.700 -0.101 0.000 2.402 264 S HA -0.233 4.236 4.470 -0.001 0.000 0.229 264 S C 1.815 176.353 174.600 -0.103 0.000 1.021 264 S CA 1.156 59.166 58.200 -0.317 0.000 0.974 264 S CB -0.587 62.057 63.200 -0.927 0.000 0.800 264 S HN 0.705 nan 8.310 nan 0.000 0.484 265 Q N 0.518 120.291 119.800 -0.045 0.000 2.172 265 Q HA 0.158 4.497 4.340 -0.001 0.000 0.200 265 Q C 2.186 178.228 176.000 0.071 0.000 0.964 265 Q CA 1.349 57.182 55.803 0.049 0.000 0.855 265 Q CB -0.418 28.353 28.738 0.055 0.000 0.918 265 Q HN 0.632 nan 8.270 nan 0.000 0.444 266 M N 0.057 119.679 119.600 0.037 0.000 2.394 266 M HA -0.041 4.438 4.480 -0.001 0.000 0.264 266 M C 1.051 177.346 176.300 -0.009 0.000 1.073 266 M CA 1.065 56.391 55.300 0.043 0.000 1.111 266 M CB 0.224 32.846 32.600 0.037 0.000 1.401 266 M HN 0.129 nan 8.290 nan 0.000 0.448 267 L N -1.133 120.053 121.223 -0.062 0.000 2.872 267 L HA 0.202 4.541 4.340 -0.001 0.000 0.245 267 L C 0.591 177.502 176.870 0.068 0.000 1.211 267 L CA -0.459 54.260 54.840 -0.203 0.000 1.013 267 L CB -0.532 41.314 42.059 -0.354 0.000 1.326 267 L HN 0.210 nan 8.230 nan 0.000 0.525 268 H N -0.035 119.058 119.070 0.038 0.000 3.034 268 H HA -0.096 4.460 4.556 -0.001 0.000 0.324 268 H C 0.558 175.904 175.328 0.029 0.000 1.015 268 H CA 0.914 56.976 56.048 0.024 0.000 1.429 268 H CB 0.832 30.601 29.762 0.013 0.000 1.429 268 H HN 0.097 nan 8.280 nan 0.000 0.585 269 Y N 1.690 121.988 120.300 -0.004 0.000 2.128 269 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 269 Y C 1.423 176.812 175.900 -0.852 0.000 1.154 269 Y CA 1.687 59.621 58.100 -0.277 0.000 1.149 269 Y CB -0.088 38.303 38.460 -0.115 0.000 0.976 269 Y HN 0.591 nan 8.280 nan 0.000 0.505 270 D N 0.746 120.982 120.400 -0.274 0.000 2.325 270 D HA 0.054 4.693 4.640 -0.001 0.000 0.251 270 D C -1.920 174.200 176.300 -0.299 0.000 1.196 270 D CA -2.374 51.214 54.000 -0.686 0.000 0.866 270 D CB 1.283 41.975 40.800 -0.180 0.000 1.101 270 D HN 0.020 nan 8.370 nan 0.000 0.476 271 P HA -0.099 nan 4.420 nan 0.000 0.222 271 P C 0.817 178.077 177.300 -0.065 0.000 1.147 271 P CA 0.660 63.698 63.100 -0.104 0.000 0.790 271 P CB 0.377 32.050 31.700 -0.045 0.000 0.780 272 N N -0.029 118.634 118.700 -0.061 0.000 2.331 272 N HA -0.074 4.665 4.740 -0.001 0.000 0.180 272 N C 1.351 176.802 175.510 -0.099 0.000 1.019 272 N CA 0.964 53.987 53.050 -0.045 0.000 0.881 272 N CB -0.060 38.426 38.487 -0.002 0.000 0.972 272 N HN 0.261 nan 8.380 nan 0.000 0.435 273 K N 0.618 120.894 120.400 -0.207 0.000 2.354 273 K HA 0.093 4.413 4.320 -0.001 0.000 0.194 273 K C 0.654 177.020 176.600 -0.391 0.000 1.045 273 K CA -0.240 55.818 56.287 -0.383 0.000 1.026 273 K CB 0.562 32.611 32.500 -0.751 0.000 0.866 273 K HN 0.076 nan 8.250 nan 0.000 0.530 274 R N 2.000 122.372 120.500 -0.213 0.000 2.523 274 R HA -0.007 4.332 4.340 -0.001 0.000 0.281 274 R C 0.237 176.537 176.300 -0.001 0.000 0.969 274 R CA 0.039 56.124 56.100 -0.024 0.000 1.093 274 R CB 0.036 30.380 30.300 0.073 0.000 0.917 274 R HN 0.110 nan 8.270 nan 0.000 0.408 275 I N 3.478 124.072 120.570 0.040 0.000 2.815 275 I HA -0.117 4.052 4.170 -0.001 0.000 0.291 275 I C 0.593 176.761 176.117 0.085 0.000 1.209 275 I CA 0.610 61.947 61.300 0.063 0.000 1.431 275 I CB 0.676 38.728 38.000 0.087 0.000 1.351 275 I HN 0.831 nan 8.210 nan 0.000 0.585 276 S N 5.739 121.492 115.700 0.087 0.000 2.655 276 S HA 0.414 4.883 4.470 -0.001 0.000 0.265 276 S C 0.945 175.621 174.600 0.127 0.000 1.240 276 S CA -0.148 58.121 58.200 0.114 0.000 0.986 276 S CB 1.606 64.868 63.200 0.104 0.000 0.985 276 S HN 0.770 nan 8.310 nan 0.000 0.562 277 A N 0.674 123.579 122.820 0.143 0.000 1.970 277 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 277 A C 2.185 179.812 177.584 0.073 0.000 1.170 277 A CA 1.168 53.259 52.037 0.090 0.000 0.645 277 A CB -0.775 18.243 19.000 0.029 0.000 0.816 277 A HN 0.883 nan 8.150 nan 0.000 0.447 278 K N -0.198 120.254 120.400 0.085 0.000 2.026 278 K HA -0.049 4.270 4.320 -0.001 0.000 0.208 278 K C 2.191 178.851 176.600 0.099 0.000 1.048 278 K CA 1.233 57.566 56.287 0.076 0.000 0.929 278 K CB -0.275 32.270 32.500 0.075 0.000 0.713 278 K HN 0.397 nan 8.250 nan 0.000 0.439 279 A N 0.708 123.595 122.820 0.112 0.000 1.969 279 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 279 A C 2.236 179.940 177.584 0.200 0.000 1.169 279 A CA 1.721 53.840 52.037 0.136 0.000 0.635 279 A CB -0.650 18.419 19.000 0.115 0.000 0.810 279 A HN 0.397 nan 8.150 nan 0.000 0.445 280 A N 0.010 122.951 122.820 0.203 0.000 1.933 280 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 280 A C 2.082 179.931 177.584 0.442 0.000 1.175 280 A CA 1.396 53.611 52.037 0.298 0.000 0.628 280 A CB -0.640 18.501 19.000 0.235 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -0.911 120.470 121.223 0.264 0.000 2.129 281 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 281 L C 2.766 179.871 176.870 0.391 0.000 1.087 281 L CA 1.151 56.138 54.840 0.245 0.000 0.757 281 L CB -0.408 41.673 42.059 0.037 0.000 0.896 281 L HN 0.460 nan 8.230 nan 0.000 0.434 282 A N -2.448 120.557 122.820 0.308 0.000 2.218 282 A HA -0.053 4.266 4.320 -0.001 0.000 0.209 282 A C 1.008 178.753 177.584 0.267 0.000 1.168 282 A CA -0.126 52.062 52.037 0.252 0.000 0.804 282 A CB -0.585 18.510 19.000 0.159 0.000 0.834 282 A HN 0.328 nan 8.150 nan 0.000 0.482 283 H N 1.252 120.490 119.070 0.280 0.000 2.972 283 H HA 0.028 4.583 4.556 -0.001 0.000 0.343 283 H C -1.427 174.003 175.328 0.170 0.000 1.054 283 H CA -0.499 55.670 56.048 0.202 0.000 1.412 283 H CB 1.145 31.019 29.762 0.185 0.000 1.385 283 H HN 0.117 nan 8.280 nan 0.000 0.600 284 P HA -0.183 nan 4.420 nan 0.000 0.223 284 P C 1.526 178.891 177.300 0.109 0.000 1.144 284 P CA 0.737 63.816 63.100 -0.034 0.000 0.783 284 P CB -0.225 31.398 31.700 -0.129 0.000 0.771 285 F N 0.516 120.526 119.950 0.100 0.000 2.192 285 F HA -0.151 4.375 4.527 -0.001 0.000 0.301 285 F C 1.485 177.100 175.800 -0.308 0.000 1.079 285 F CA 1.355 59.256 58.000 -0.165 0.000 1.303 285 F CB -0.681 38.069 39.000 -0.416 0.000 1.024 285 F HN -0.241 nan 8.300 nan 0.000 0.494 286 F N 0.064 120.050 119.950 0.060 0.000 2.765 286 F HA 0.125 4.651 4.527 -0.001 0.000 0.302 286 F C 2.050 177.697 175.800 -0.255 0.000 1.111 286 F CA 0.026 57.905 58.000 -0.202 0.000 1.359 286 F CB -1.063 37.884 39.000 -0.089 0.000 1.097 286 F HN 0.003 nan 8.300 nan 0.000 0.577 287 Q N 0.379 120.174 119.800 -0.008 0.000 2.234 287 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 287 Q C 0.714 176.656 176.000 -0.097 0.000 0.980 287 Q CA 1.601 57.380 55.803 -0.040 0.000 0.869 287 Q CB -0.198 28.527 28.738 -0.022 0.000 0.912 287 Q HN 0.434 nan 8.270 nan 0.000 0.436 288 D N -0.768 119.546 120.400 -0.144 0.000 2.670 288 D HA 0.051 4.691 4.640 -0.001 0.000 0.255 288 D C -0.166 176.024 176.300 -0.183 0.000 1.286 288 D CA -0.312 53.602 54.000 -0.143 0.000 0.830 288 D CB -0.135 40.593 40.800 -0.120 0.000 1.065 288 D HN -0.062 nan 8.370 nan 0.000 0.486 289 V N 1.471 121.240 119.914 -0.240 0.000 2.637 289 V HA 0.417 4.536 4.120 -0.001 0.000 0.296 289 V C 0.521 176.497 176.094 -0.198 0.000 1.046 289 V CA 0.573 62.712 62.300 -0.268 0.000 1.066 289 V CB 0.955 32.505 31.823 -0.454 0.000 0.968 289 V HN 0.544 nan 8.190 nan 0.000 0.483 290 T N 3.696 118.166 114.554 -0.139 0.000 2.688 290 T HA 0.545 4.895 4.350 -0.001 0.000 0.249 290 T C -0.101 174.562 174.700 -0.061 0.000 0.944 290 T CA -0.674 61.371 62.100 -0.091 0.000 1.058 290 T CB 1.308 70.130 68.868 -0.077 0.000 1.673 290 T HN 0.504 nan 8.240 nan 0.000 0.565 291 K N 2.391 122.763 120.400 -0.047 0.000 3.350 291 K HA 0.302 4.622 4.320 -0.001 0.000 0.167 291 K C -2.694 173.882 176.600 -0.041 0.000 1.058 291 K CA -1.247 55.023 56.287 -0.029 0.000 0.783 291 K CB 0.767 33.262 32.500 -0.008 0.000 0.872 291 K HN 0.544 nan 8.250 nan 0.000 0.561 292 P HA 0.098 nan 4.420 nan 0.000 0.272 292 P C -0.021 177.237 177.300 -0.070 0.000 1.230 292 P CA -0.407 62.655 63.100 -0.063 0.000 0.788 292 P CB 0.846 32.500 31.700 -0.077 0.000 0.949 293 V N -1.624 118.261 119.914 -0.048 0.000 2.547 293 V HA 0.615 4.734 4.120 -0.001 0.000 0.299 293 V C -2.374 173.702 176.094 -0.029 0.000 1.040 293 V CA -2.381 59.892 62.300 -0.045 0.000 0.913 293 V CB 1.046 32.848 31.823 -0.035 0.000 0.992 293 V HN 0.471 nan 8.190 nan 0.000 0.449 294 P HA 0.152 nan 4.420 nan 0.000 0.275 294 P C -0.762 176.610 177.300 0.120 0.000 1.227 294 P CA 0.034 63.151 63.100 0.028 0.000 0.781 294 P CB 0.416 31.943 31.700 -0.288 0.000 0.906 295 H N 3.609 122.770 119.070 0.152 0.000 2.934 295 H HA 0.230 4.785 4.556 -0.001 0.000 0.273 295 H C -0.558 174.862 175.328 0.154 0.000 1.121 295 H CA -0.118 55.997 56.048 0.111 0.000 1.451 295 H CB -0.106 29.713 29.762 0.095 0.000 1.469 295 H HN 0.183 nan 8.280 nan 0.000 0.476 296 L N 4.454 125.833 121.223 0.259 0.000 2.440 296 L HA 0.750 5.090 4.340 -0.001 0.000 0.262 296 L C 0.625 177.603 176.870 0.180 0.000 1.072 296 L CA 0.045 54.965 54.840 0.133 0.000 0.798 296 L CB 0.992 42.907 42.059 -0.239 0.000 1.307 296 L HN 0.937 nan 8.230 nan 0.000 0.475 297 R N 0.000 120.587 120.500 0.145 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535