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 2uzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 E N -0.824 119.335 120.200 -0.069 0.000 2.476 2 E HA 0.272 4.622 4.350 -0.000 0.000 0.191 2 E C 0.751 177.278 176.600 -0.120 0.000 1.064 2 E CA 0.439 56.797 56.400 -0.071 0.000 0.866 2 E CB -0.524 29.144 29.700 -0.054 0.000 0.952 2 E HN 0.390 nan 8.360 nan 0.000 0.492 3 N N 0.038 118.601 118.700 -0.229 0.000 2.467 3 N HA 0.076 4.816 4.740 -0.000 0.000 0.184 3 N C -0.966 174.283 175.510 -0.434 0.000 1.106 3 N CA 0.257 53.090 53.050 -0.361 0.000 0.892 3 N CB 0.121 38.306 38.487 -0.502 0.000 0.969 3 N HN 0.130 nan 8.380 nan 0.000 0.454 4 F N 0.533 120.424 119.950 -0.099 0.000 2.436 4 F HA 0.365 4.892 4.527 -0.000 0.000 0.340 4 F C 0.554 176.295 175.800 -0.099 0.000 1.113 4 F CA -1.078 56.860 58.000 -0.103 0.000 1.022 4 F CB 1.411 40.327 39.000 -0.140 0.000 1.128 4 F HN -0.247 nan 8.300 nan 0.000 0.466 5 Q N 4.026 123.899 119.800 0.122 0.000 2.372 5 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 5 Q C -0.778 175.239 176.000 0.028 0.000 0.993 5 Q CA -0.543 55.284 55.803 0.041 0.000 0.854 5 Q CB 0.813 29.558 28.738 0.012 0.000 1.231 5 Q HN 0.423 nan 8.270 nan 0.000 0.462 6 K N 2.732 123.121 120.400 -0.017 0.000 2.401 6 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 6 K C 0.004 176.603 176.600 -0.002 0.000 1.018 6 K CA -0.027 56.238 56.287 -0.037 0.000 0.981 6 K CB 1.101 33.529 32.500 -0.120 0.000 0.933 6 K HN 0.509 nan 8.250 nan 0.000 0.477 7 V N 1.525 121.450 119.914 0.018 0.000 3.212 7 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 7 V C 0.050 176.171 176.094 0.045 0.000 1.151 7 V CA 0.695 63.002 62.300 0.012 0.000 1.119 7 V CB -0.226 31.578 31.823 -0.033 0.000 0.838 7 V HN 1.009 nan 8.190 nan 0.000 0.470 8 E N -1.143 119.117 120.200 0.099 0.000 2.405 8 E HA 0.261 4.611 4.350 -0.000 0.000 0.283 8 E C -1.116 175.606 176.600 0.203 0.000 1.140 8 E CA -0.867 55.610 56.400 0.129 0.000 0.904 8 E CB 0.868 30.617 29.700 0.082 0.000 1.209 8 E HN 0.022 nan 8.360 nan 0.000 0.428 9 K N 1.989 122.492 120.400 0.172 0.000 2.379 9 K HA 0.235 4.555 4.320 -0.000 0.000 0.284 9 K C 0.569 177.168 176.600 -0.002 0.000 1.044 9 K CA 0.011 56.310 56.287 0.020 0.000 0.974 9 K CB 0.313 32.794 32.500 -0.031 0.000 0.962 9 K HN 0.568 nan 8.250 nan 0.000 0.474 10 I N 0.629 121.180 120.570 -0.032 0.000 3.927 10 I HA 0.430 4.600 4.170 -0.000 0.000 0.332 10 I C 0.447 176.528 176.117 -0.060 0.000 1.485 10 I CA -0.584 60.718 61.300 0.003 0.000 1.131 10 I CB 0.448 38.505 38.000 0.096 0.000 1.092 10 I HN 0.667 nan 8.210 nan 0.000 0.410 11 G N 1.833 110.563 108.800 -0.116 0.000 2.351 11 G HA2 0.002 3.962 3.960 -0.000 0.000 0.353 11 G HA3 0.002 3.962 3.960 -0.000 0.000 0.353 11 G C -1.550 173.246 174.900 -0.175 0.000 1.358 11 G CA -0.785 44.241 45.100 -0.124 0.000 0.995 11 G HN 0.359 nan 8.290 nan 0.000 0.611 12 E N 0.111 120.228 120.200 -0.139 0.000 2.103 12 E HA 0.540 4.890 4.350 -0.000 0.000 0.254 12 E C 0.694 177.219 176.600 -0.124 0.000 0.940 12 E CA -0.215 56.100 56.400 -0.142 0.000 0.771 12 E CB 0.275 29.911 29.700 -0.107 0.000 1.153 12 E HN 1.011 nan 8.360 nan 0.000 0.428 13 G N 4.234 112.946 108.800 -0.147 0.000 2.439 13 G HA2 0.249 4.209 3.960 -0.000 0.000 0.298 13 G HA3 0.249 4.209 3.960 -0.000 0.000 0.298 13 G C 0.778 175.609 174.900 -0.114 0.000 1.044 13 G CA 0.359 45.381 45.100 -0.131 0.000 1.168 13 G HN 0.887 nan 8.290 nan 0.000 0.433 14 T N 1.121 115.643 114.554 -0.053 0.000 13.962 14 T HA -0.507 3.843 4.350 -0.000 0.000 0.419 14 T C 1.582 176.312 174.700 0.050 0.000 1.441 14 T CA 2.331 64.449 62.100 0.031 0.000 2.338 14 T CB -1.564 67.391 68.868 0.146 0.000 2.769 14 T HN 1.610 nan 8.240 nan 0.000 0.367 15 Y N 2.473 122.746 120.300 -0.044 0.000 2.546 15 Y HA 0.623 5.173 4.550 -0.000 0.000 0.287 15 Y C 1.109 176.991 175.900 -0.030 0.000 1.158 15 Y CA -0.400 57.681 58.100 -0.032 0.000 1.307 15 Y CB -0.358 38.089 38.460 -0.022 0.000 1.036 15 Y HN 0.852 nan 8.280 nan 0.000 0.532 16 G N 0.397 108.905 108.800 -0.486 0.000 2.600 16 G HA2 0.538 4.498 3.960 -0.000 0.000 0.303 16 G HA3 0.538 4.498 3.960 -0.000 0.000 0.303 16 G C -1.719 173.037 174.900 -0.240 0.000 1.253 16 G CA -0.806 44.068 45.100 -0.377 0.000 0.974 16 G HN 0.003 nan 8.290 nan 0.000 0.483 17 V N 0.592 120.380 119.914 -0.210 0.000 2.394 17 V HA 0.362 4.481 4.120 -0.000 0.000 0.282 17 V C 0.006 175.879 176.094 -0.368 0.000 1.031 17 V CA -0.492 61.637 62.300 -0.284 0.000 0.881 17 V CB 1.366 33.015 31.823 -0.290 0.000 0.982 17 V HN 0.476 nan 8.190 nan 0.000 0.451 18 V N 6.310 126.004 119.914 -0.367 0.000 2.439 18 V HA 0.461 4.580 4.120 -0.000 0.000 0.282 18 V C -0.719 175.149 176.094 -0.377 0.000 1.039 18 V CA -0.599 61.549 62.300 -0.254 0.000 0.913 18 V CB 1.103 32.845 31.823 -0.134 0.000 0.983 18 V HN 0.729 nan 8.190 nan 0.000 0.460 19 Y N 2.274 122.608 120.300 0.056 0.000 2.509 19 Y HA 0.510 5.059 4.550 -0.000 0.000 0.341 19 Y C 0.271 176.224 175.900 0.088 0.000 1.038 19 Y CA -0.994 57.142 58.100 0.060 0.000 1.089 19 Y CB 1.475 39.960 38.460 0.042 0.000 1.241 19 Y HN 0.451 nan 8.280 nan 0.000 0.468 20 K N 1.776 122.322 120.400 0.242 0.000 2.234 20 K HA 0.780 5.100 4.320 -0.000 0.000 0.282 20 K C -1.008 175.617 176.600 0.042 0.000 1.039 20 K CA -0.195 56.160 56.287 0.114 0.000 0.928 20 K CB 0.498 32.990 32.500 -0.012 0.000 1.039 20 K HN 0.867 nan 8.250 nan 0.000 0.470 21 A N 4.266 127.074 122.820 -0.022 0.000 2.566 21 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 21 A C -1.383 176.209 177.584 0.014 0.000 1.112 21 A CA -0.993 51.034 52.037 -0.017 0.000 0.707 21 A CB 1.380 20.330 19.000 -0.084 0.000 1.302 21 A HN 0.811 nan 8.150 nan 0.000 0.409 22 R N 1.320 121.874 120.500 0.090 0.000 2.561 22 R HA 0.352 4.692 4.340 -0.000 0.000 0.297 22 R C -0.856 175.560 176.300 0.193 0.000 0.969 22 R CA -0.944 55.215 56.100 0.098 0.000 0.879 22 R CB 1.643 31.953 30.300 0.017 0.000 1.178 22 R HN 0.724 nan 8.270 nan 0.000 0.445 23 N N 2.704 121.502 118.700 0.163 0.000 2.427 23 N HA -0.036 4.704 4.740 -0.000 0.000 0.269 23 N C 0.123 175.596 175.510 -0.061 0.000 1.235 23 N CA 0.354 53.385 53.050 -0.033 0.000 0.934 23 N CB 0.884 39.348 38.487 -0.039 0.000 1.121 23 N HN 0.522 nan 8.380 nan 0.000 0.480 24 K N 3.089 123.428 120.400 -0.102 0.000 2.283 24 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 24 K C 1.428 177.983 176.600 -0.075 0.000 1.048 24 K CA 0.987 57.229 56.287 -0.074 0.000 0.948 24 K CB 0.310 32.763 32.500 -0.079 0.000 0.742 24 K HN 0.525 nan 8.250 nan 0.000 0.458 25 L N -0.424 120.739 121.223 -0.098 0.000 2.316 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 25 L C 2.308 179.142 176.870 -0.060 0.000 1.070 25 L CA 1.075 55.867 54.840 -0.080 0.000 0.820 25 L CB -0.160 41.841 42.059 -0.097 0.000 0.992 25 L HN 0.236 nan 8.230 nan 0.000 0.466 26 T N -4.548 109.971 114.554 -0.059 0.000 3.014 26 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 26 T C 1.500 176.187 174.700 -0.022 0.000 1.060 26 T CA 0.555 62.633 62.100 -0.037 0.000 1.040 26 T CB 0.822 69.671 68.868 -0.032 0.000 0.971 26 T HN 0.380 nan 8.240 nan 0.000 0.497 27 G N 1.437 110.223 108.800 -0.023 0.000 2.179 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 27 G C -0.140 174.763 174.900 0.004 0.000 0.977 27 G CA 0.270 45.363 45.100 -0.012 0.000 0.641 27 G HN 0.832 nan 8.290 nan 0.000 0.533 28 E N 0.560 120.772 120.200 0.021 0.000 2.415 28 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 28 E C 0.411 177.051 176.600 0.066 0.000 0.995 28 E CA -0.281 56.148 56.400 0.048 0.000 0.915 28 E CB 0.585 30.325 29.700 0.066 0.000 0.951 28 E HN 0.179 nan 8.360 nan 0.000 0.449 29 V N 5.899 125.838 119.914 0.041 0.000 2.461 29 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 29 V C 0.342 176.491 176.094 0.092 0.000 1.047 29 V CA -0.355 61.937 62.300 -0.012 0.000 0.955 29 V CB 0.763 32.489 31.823 -0.162 0.000 0.988 29 V HN 0.524 nan 8.190 nan 0.000 0.471 30 V N 2.116 122.088 119.914 0.097 0.000 3.074 30 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 30 V C -0.073 176.155 176.094 0.223 0.000 1.117 30 V CA -0.982 61.421 62.300 0.171 0.000 1.014 30 V CB 1.998 33.877 31.823 0.093 0.000 1.057 30 V HN 1.018 nan 8.190 nan 0.000 0.438 31 A N 3.236 126.236 122.820 0.300 0.000 2.292 31 A HA 0.849 5.169 4.320 -0.000 0.000 0.319 31 A C -0.570 177.144 177.584 0.218 0.000 1.206 31 A CA -0.694 51.524 52.037 0.302 0.000 0.835 31 A CB 0.570 19.742 19.000 0.287 0.000 1.164 31 A HN 0.958 nan 8.150 nan 0.000 0.505 32 L N 2.040 123.375 121.223 0.187 0.000 2.317 32 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 32 L C 0.296 177.337 176.870 0.285 0.000 1.024 32 L CA -0.497 54.461 54.840 0.197 0.000 0.810 32 L CB 1.780 43.926 42.059 0.146 0.000 1.240 32 L HN 0.755 nan 8.230 nan 0.000 0.427 33 K N 4.426 124.988 120.400 0.271 0.000 2.389 33 K HA 0.250 4.569 4.320 -0.000 0.000 0.261 33 K C -0.639 175.996 176.600 0.059 0.000 1.014 33 K CA -0.648 55.726 56.287 0.146 0.000 0.920 33 K CB 1.082 33.676 32.500 0.157 0.000 1.149 33 K HN 0.425 nan 8.250 nan 0.000 0.444 34 K N 5.582 125.991 120.400 0.014 0.000 2.297 34 K HA 0.216 4.536 4.320 -0.000 0.000 0.286 34 K C -0.893 175.572 176.600 -0.225 0.000 1.053 34 K CA -0.267 55.864 56.287 -0.259 0.000 0.940 34 K CB 0.549 33.012 32.500 -0.061 0.000 1.019 34 K HN 0.599 nan 8.250 nan 0.000 0.475 35 I N 5.981 126.391 120.570 -0.268 0.000 2.493 35 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 35 I C -0.306 175.741 176.117 -0.118 0.000 1.045 35 I CA -0.793 60.423 61.300 -0.140 0.000 1.106 35 I CB 1.494 39.458 38.000 -0.060 0.000 1.216 35 I HN 0.561 nan 8.210 nan 0.000 0.459 36 R N 5.842 126.294 120.500 -0.080 0.000 2.641 36 R HA 0.376 4.716 4.340 -0.000 0.000 0.269 36 R C 0.109 176.406 176.300 -0.004 0.000 1.074 36 R CA -0.262 55.811 56.100 -0.046 0.000 1.133 36 R CB 0.750 31.036 30.300 -0.022 0.000 1.029 36 R HN 0.599 nan 8.270 nan 0.000 0.488 37 L N 1.958 123.187 121.223 0.009 0.000 3.066 37 L HA 0.128 4.468 4.340 -0.000 0.000 0.265 37 L C -0.188 176.697 176.870 0.025 0.000 1.232 37 L CA -0.327 54.529 54.840 0.027 0.000 1.031 37 L CB -0.404 41.680 42.059 0.041 0.000 1.379 37 L HN 0.690 nan 8.230 nan 0.000 0.563 38 D N 0.909 121.321 120.400 0.019 0.000 4.078 38 D HA -0.269 4.371 4.640 -0.000 0.000 0.196 38 D C 0.552 176.864 176.300 0.019 0.000 0.717 38 D CA 1.846 55.857 54.000 0.018 0.000 0.950 38 D CB -0.443 40.368 40.800 0.019 0.000 0.423 38 D HN 0.268 nan 8.370 nan 0.000 0.373 39 T N -0.500 114.065 114.554 0.019 0.000 2.893 39 T HA 0.244 4.594 4.350 -0.000 0.000 0.337 39 T C -1.376 173.335 174.700 0.017 0.000 1.587 39 T CA -0.070 62.041 62.100 0.018 0.000 1.066 39 T CB 1.990 70.867 68.868 0.016 0.000 1.414 39 T HN 0.476 nan 8.240 nan 0.000 0.488 40 E N 1.684 121.894 120.200 0.017 0.000 2.160 40 E HA -0.211 4.139 4.350 -0.000 0.000 0.180 40 E C -0.053 176.557 176.600 0.017 0.000 1.452 40 E CA 1.155 57.564 56.400 0.016 0.000 0.683 40 E CB -0.803 28.905 29.700 0.013 0.000 1.072 40 E HN 0.691 nan 8.360 nan 0.000 0.332 41 T N 0.128 114.694 114.554 0.019 0.000 1.744 41 T HA 0.231 4.581 4.350 -0.000 0.000 0.186 41 T C 0.969 175.681 174.700 0.021 0.000 0.723 41 T CA -0.555 61.557 62.100 0.020 0.000 1.264 41 T CB 0.144 69.025 68.868 0.022 0.000 3.334 41 T HN 0.032 nan 8.240 nan 0.000 0.421 42 E N 0.488 120.702 120.200 0.023 0.000 2.498 42 E HA 0.387 4.737 4.350 -0.000 0.000 0.203 42 E C 0.903 177.519 176.600 0.028 0.000 1.013 42 E CA 0.397 56.811 56.400 0.023 0.000 0.927 42 E CB 0.610 30.323 29.700 0.020 0.000 1.012 42 E HN 0.817 nan 8.360 nan 0.000 0.482 43 G N 0.604 109.424 108.800 0.033 0.000 2.508 43 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 43 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 43 G C -0.258 174.672 174.900 0.051 0.000 1.287 43 G CA -0.382 44.744 45.100 0.043 0.000 0.916 43 G HN 0.024 nan 8.290 nan 0.000 0.574 44 V N 3.034 122.985 119.914 0.062 0.000 2.485 44 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 44 V C -1.242 174.880 176.094 0.046 0.000 1.022 44 V CA -0.142 62.195 62.300 0.063 0.000 1.067 44 V CB 0.619 32.481 31.823 0.065 0.000 0.967 44 V HN 0.632 nan 8.190 nan 0.000 0.479 45 P HA 0.021 nan 4.420 nan 0.000 0.265 45 P C 0.983 178.282 177.300 -0.001 0.000 1.187 45 P CA 0.241 63.361 63.100 0.032 0.000 0.766 45 P CB 0.576 32.320 31.700 0.073 0.000 0.820 46 S N 1.259 116.941 115.700 -0.031 0.000 2.423 46 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 46 S C 1.658 176.209 174.600 -0.082 0.000 1.014 46 S CA 1.759 59.935 58.200 -0.041 0.000 0.965 46 S CB -1.417 61.761 63.200 -0.035 0.000 0.785 46 S HN 0.603 nan 8.310 nan 0.000 0.495 47 T N -0.448 113.999 114.554 -0.180 0.000 2.821 47 T HA 0.216 4.566 4.350 -0.000 0.000 0.267 47 T C 2.009 176.591 174.700 -0.197 0.000 1.046 47 T CA 1.021 62.908 62.100 -0.355 0.000 1.139 47 T CB -0.866 67.475 68.868 -0.878 0.000 0.871 47 T HN 0.543 nan 8.240 nan 0.000 0.454 48 A N 1.641 124.465 122.820 0.008 0.000 1.873 48 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 48 A C 2.393 180.026 177.584 0.081 0.000 1.186 48 A CA 1.156 53.307 52.037 0.190 0.000 0.616 48 A CB -0.902 18.225 19.000 0.212 0.000 0.823 48 A HN 0.529 nan 8.150 nan 0.000 0.442 49 I N -0.726 119.862 120.570 0.030 0.000 2.113 49 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 49 I C 2.882 179.007 176.117 0.013 0.000 1.064 49 I CA 1.871 63.177 61.300 0.009 0.000 1.320 49 I CB -0.314 37.688 38.000 0.002 0.000 1.028 49 I HN 0.326 nan 8.210 nan 0.000 0.406 50 R N 0.270 120.774 120.500 0.007 0.000 2.070 50 R HA -0.233 4.107 4.340 -0.000 0.000 0.232 50 R C 2.282 178.617 176.300 0.057 0.000 1.138 50 R CA 1.938 58.049 56.100 0.018 0.000 0.936 50 R CB -0.466 29.832 30.300 -0.004 0.000 0.839 50 R HN 0.366 nan 8.270 nan 0.000 0.429 51 E N 0.866 121.124 120.200 0.097 0.000 2.065 51 E HA -0.253 4.097 4.350 -0.000 0.000 0.201 51 E C 1.850 178.530 176.600 0.133 0.000 1.016 51 E CA 1.872 58.384 56.400 0.187 0.000 0.818 51 E CB -0.131 29.751 29.700 0.304 0.000 0.749 51 E HN 0.303 nan 8.360 nan 0.000 0.453 52 I N 0.847 121.471 120.570 0.090 0.000 2.163 52 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 52 I C 2.766 178.882 176.117 -0.002 0.000 1.081 52 I CA 1.351 62.667 61.300 0.027 0.000 1.353 52 I CB -0.573 37.420 38.000 -0.012 0.000 1.054 52 I HN 0.217 nan 8.210 nan 0.000 0.407 53 S N 1.596 117.296 115.700 0.000 0.000 2.383 53 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 53 S C 1.994 176.587 174.600 -0.012 0.000 1.030 53 S CA 1.109 59.304 58.200 -0.007 0.000 1.002 53 S CB -0.957 62.241 63.200 -0.003 0.000 0.829 53 S HN 0.410 nan 8.310 nan 0.000 0.467 54 L N -0.170 121.048 121.223 -0.007 0.000 2.109 54 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 54 L C 2.558 179.361 176.870 -0.112 0.000 1.086 54 L CA 0.525 55.347 54.840 -0.030 0.000 0.760 54 L CB -0.541 41.529 42.059 0.018 0.000 0.910 54 L HN 0.274 nan 8.230 nan 0.000 0.437 55 L N 0.168 121.312 121.223 -0.130 0.000 2.093 55 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 55 L C 2.435 179.245 176.870 -0.100 0.000 1.085 55 L CA 1.642 56.373 54.840 -0.182 0.000 0.755 55 L CB -0.691 41.326 42.059 -0.070 0.000 0.904 55 L HN 0.134 nan 8.230 nan 0.000 0.435 56 K N -0.120 120.245 120.400 -0.060 0.000 2.211 56 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 56 K C 1.041 177.628 176.600 -0.022 0.000 1.047 56 K CA 1.485 57.748 56.287 -0.039 0.000 0.935 56 K CB 0.031 32.514 32.500 -0.029 0.000 0.728 56 K HN 0.576 nan 8.250 nan 0.000 0.452 57 E N 0.167 120.355 120.200 -0.019 0.000 2.558 57 E HA 0.076 4.426 4.350 -0.000 0.000 0.205 57 E C 0.063 176.682 176.600 0.033 0.000 1.006 57 E CA -0.113 56.297 56.400 0.017 0.000 0.961 57 E CB 0.231 29.951 29.700 0.033 0.000 1.044 57 E HN 0.118 nan 8.360 nan 0.000 0.465 58 L N 2.235 123.448 121.223 -0.017 0.000 2.843 58 L HA 0.317 4.657 4.340 -0.000 0.000 0.234 58 L C -0.332 176.495 176.870 -0.071 0.000 1.264 58 L CA -0.654 54.193 54.840 0.011 0.000 1.052 58 L CB -0.038 41.919 42.059 -0.170 0.000 1.372 58 L HN 0.079 nan 8.230 nan 0.000 0.466 59 N N 1.263 119.928 118.700 -0.059 0.000 2.469 59 N HA 0.208 4.948 4.740 -0.000 0.000 0.239 59 N C -0.814 174.445 175.510 -0.417 0.000 1.053 59 N CA -0.039 52.913 53.050 -0.164 0.000 0.937 59 N CB 0.329 38.773 38.487 -0.072 0.000 1.163 59 N HN 0.340 nan 8.380 nan 0.000 0.509 60 H N 2.141 120.884 119.070 -0.544 0.000 2.996 60 H HA 0.361 4.917 4.556 -0.000 0.000 0.368 60 H C -2.097 173.029 175.328 -0.337 0.000 1.185 60 H CA -1.555 54.090 56.048 -0.671 0.000 1.160 60 H CB 2.007 31.151 29.762 -1.031 0.000 1.820 60 H HN 0.318 nan 8.280 nan 0.000 0.547 61 P HA -0.039 nan 4.420 nan 0.000 0.230 61 P C -0.329 176.905 177.300 -0.110 0.000 1.158 61 P CA 0.989 63.904 63.100 -0.308 0.000 0.769 61 P CB 0.279 31.787 31.700 -0.321 0.000 0.807 62 N N -0.674 118.093 118.700 0.111 0.000 2.275 62 N HA 0.251 4.991 4.740 -0.000 0.000 0.236 62 N C -0.132 175.430 175.510 0.086 0.000 1.154 62 N CA -0.141 52.983 53.050 0.124 0.000 0.866 62 N CB 0.260 38.832 38.487 0.141 0.000 1.093 62 N HN 0.135 nan 8.380 nan 0.000 0.515 63 I N 0.539 121.149 120.570 0.068 0.000 2.436 63 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 63 I C -0.060 176.084 176.117 0.044 0.000 1.010 63 I CA -1.119 60.217 61.300 0.061 0.000 1.098 63 I CB 2.147 40.152 38.000 0.007 0.000 1.266 63 I HN -0.187 nan 8.210 nan 0.000 0.434 64 V N 6.612 126.578 119.914 0.087 0.000 2.681 64 V HA -0.104 4.016 4.120 -0.000 0.000 0.306 64 V C 0.382 176.571 176.094 0.159 0.000 1.077 64 V CA 0.574 62.934 62.300 0.099 0.000 1.224 64 V CB 0.635 32.495 31.823 0.061 0.000 0.879 64 V HN 0.716 nan 8.190 nan 0.000 0.494 65 K N 5.547 126.043 120.400 0.160 0.000 2.248 65 K HA 0.412 4.732 4.320 -0.000 0.000 0.281 65 K C -0.676 176.022 176.600 0.163 0.000 1.054 65 K CA -0.609 55.746 56.287 0.114 0.000 0.903 65 K CB 1.002 33.536 32.500 0.056 0.000 1.077 65 K HN 0.664 nan 8.250 nan 0.000 0.474 66 L N 6.292 127.533 121.223 0.031 0.000 2.313 66 L HA 0.193 4.533 4.340 -0.000 0.000 0.282 66 L C 0.012 176.784 176.870 -0.164 0.000 1.092 66 L CA 0.389 55.076 54.840 -0.256 0.000 0.831 66 L CB 0.609 42.502 42.059 -0.278 0.000 1.159 66 L HN 0.839 nan 8.230 nan 0.000 0.442 67 L N 2.952 124.072 121.223 -0.173 0.000 2.357 67 L HA 0.406 4.746 4.340 -0.000 0.000 0.211 67 L C -0.023 176.812 176.870 -0.058 0.000 1.075 67 L CA 0.142 54.944 54.840 -0.065 0.000 0.830 67 L CB 0.044 42.104 42.059 0.002 0.000 0.996 67 L HN 0.623 nan 8.230 nan 0.000 0.467 68 D N -1.921 118.417 120.400 -0.102 0.000 2.694 68 D HA 0.394 5.034 4.640 -0.000 0.000 0.260 68 D C -1.562 174.688 176.300 -0.084 0.000 1.250 68 D CA -0.177 53.794 54.000 -0.048 0.000 0.763 68 D CB 2.683 43.507 40.800 0.040 0.000 1.311 68 D HN -0.354 nan 8.370 nan 0.000 0.420 69 V N 2.309 122.206 119.914 -0.028 0.000 2.482 69 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 69 V C -0.272 175.863 176.094 0.069 0.000 1.026 69 V CA -0.536 61.755 62.300 -0.014 0.000 0.856 69 V CB 1.448 33.235 31.823 -0.060 0.000 1.001 69 V HN 0.432 nan 8.190 nan 0.000 0.424 70 I N 4.383 125.034 120.570 0.135 0.000 2.330 70 I HA 0.398 4.567 4.170 -0.000 0.000 0.289 70 I C 0.108 176.386 176.117 0.269 0.000 1.001 70 I CA -0.209 61.208 61.300 0.194 0.000 1.193 70 I CB 0.889 39.001 38.000 0.187 0.000 1.345 70 I HN 0.670 nan 8.210 nan 0.000 0.461 71 H N 6.039 125.171 119.070 0.103 0.000 2.340 71 H HA 0.262 4.818 4.556 -0.000 0.000 0.233 71 H C -0.115 175.256 175.328 0.072 0.000 1.435 71 H CA -0.635 55.461 56.048 0.079 0.000 1.389 71 H CB 0.494 30.288 29.762 0.053 0.000 1.491 71 H HN 0.709 nan 8.280 nan 0.000 0.518 72 T N -1.522 113.129 114.554 0.162 0.000 2.788 72 T HA 0.000 4.350 4.350 -0.000 0.000 0.280 72 T C 1.283 175.990 174.700 0.010 0.000 0.984 72 T CA -0.740 61.395 62.100 0.058 0.000 0.972 72 T CB 1.966 70.889 68.868 0.092 0.000 1.039 72 T HN 0.607 nan 8.240 nan 0.000 0.530 73 E N 0.925 121.117 120.200 -0.014 0.000 2.072 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 73 E C 1.725 178.338 176.600 0.022 0.000 0.985 73 E CA 1.869 58.262 56.400 -0.011 0.000 0.801 73 E CB -0.258 29.433 29.700 -0.014 0.000 0.750 73 E HN 0.875 nan 8.360 nan 0.000 0.452 74 N N -0.451 118.270 118.700 0.035 0.000 2.290 74 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 74 N C 0.449 175.985 175.510 0.043 0.000 1.016 74 N CA 0.571 53.645 53.050 0.040 0.000 0.871 74 N CB 0.227 38.739 38.487 0.042 0.000 0.987 74 N HN -0.131 nan 8.380 nan 0.000 0.431 75 K N -0.637 119.802 120.400 0.065 0.000 2.480 75 K HA 0.468 4.788 4.320 -0.000 0.000 0.258 75 K C -2.035 174.602 176.600 0.062 0.000 0.990 75 K CA -0.958 55.344 56.287 0.024 0.000 0.857 75 K CB 2.409 34.909 32.500 -0.000 0.000 1.384 75 K HN -0.060 nan 8.250 nan 0.000 0.446 76 L N 2.240 123.432 121.223 -0.052 0.000 2.376 76 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 76 L C -1.860 174.926 176.870 -0.141 0.000 0.987 76 L CA -0.332 54.518 54.840 0.017 0.000 0.828 76 L CB 0.999 43.084 42.059 0.043 0.000 1.249 76 L HN 0.501 nan 8.230 nan 0.000 0.409 77 Y N 4.896 125.224 120.300 0.045 0.000 2.377 77 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 77 Y C -0.374 175.515 175.900 -0.018 0.000 1.011 77 Y CA -0.709 57.402 58.100 0.018 0.000 1.093 77 Y CB 1.753 40.216 38.460 0.004 0.000 1.201 77 Y HN 0.333 nan 8.280 nan 0.000 0.455 78 L N 4.483 125.776 121.223 0.116 0.000 2.307 78 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 78 L C -0.870 175.948 176.870 -0.087 0.000 1.023 78 L CA -1.167 53.644 54.840 -0.049 0.000 0.810 78 L CB 1.246 43.278 42.059 -0.045 0.000 1.231 78 L HN 0.294 nan 8.230 nan 0.000 0.423 79 V N 3.452 123.219 119.914 -0.246 0.000 2.350 79 V HA 0.416 4.536 4.120 -0.000 0.000 0.276 79 V C -0.253 175.656 176.094 -0.310 0.000 1.028 79 V CA -0.223 61.969 62.300 -0.180 0.000 0.860 79 V CB 0.855 32.629 31.823 -0.081 0.000 0.990 79 V HN 0.415 nan 8.190 nan 0.000 0.453 80 F N 2.131 122.101 119.950 0.033 0.000 2.523 80 F HA 0.483 5.010 4.527 -0.000 0.000 0.329 80 F C 0.846 176.687 175.800 0.069 0.000 1.061 80 F CA -1.025 57.001 58.000 0.044 0.000 0.967 80 F CB 1.332 40.353 39.000 0.035 0.000 1.218 80 F HN 0.643 nan 8.300 nan 0.000 0.480 81 E N 0.971 121.329 120.200 0.264 0.000 2.436 81 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 81 E C -1.243 175.494 176.600 0.229 0.000 1.063 81 E CA -0.238 56.284 56.400 0.204 0.000 0.944 81 E CB 0.617 30.398 29.700 0.135 0.000 0.950 81 E HN 0.473 nan 8.360 nan 0.000 0.444 82 F N 2.877 122.878 119.950 0.085 0.000 2.408 82 F HA 0.419 4.946 4.527 -0.000 0.000 0.344 82 F C -1.253 174.577 175.800 0.051 0.000 1.112 82 F CA -0.742 57.298 58.000 0.067 0.000 1.096 82 F CB 0.635 39.674 39.000 0.064 0.000 1.129 82 F HN 0.381 nan 8.300 nan 0.000 0.486 83 L N 5.748 126.514 121.223 -0.762 0.000 2.341 83 L HA 0.298 4.638 4.340 -0.000 0.000 0.267 83 L C 1.329 177.721 176.870 -0.796 0.000 1.009 83 L CA -0.583 53.942 54.840 -0.525 0.000 0.819 83 L CB 1.590 43.479 42.059 -0.283 0.000 1.323 83 L HN 0.705 nan 8.230 nan 0.000 0.425 84 H N 1.547 120.399 119.070 -0.363 0.000 2.267 84 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 84 H C -0.042 175.203 175.328 -0.140 0.000 1.080 84 H CA 1.824 57.793 56.048 -0.132 0.000 1.278 84 H CB 0.611 30.370 29.762 -0.004 0.000 1.365 84 H HN 0.694 nan 8.280 nan 0.000 0.489 85 Q N 1.041 120.588 119.800 -0.421 0.000 2.626 85 Q HA 0.238 4.578 4.340 -0.000 0.000 0.300 85 Q C -1.627 174.219 176.000 -0.255 0.000 0.988 85 Q CA -0.883 54.703 55.803 -0.363 0.000 0.761 85 Q CB 2.036 30.525 28.738 -0.415 0.000 1.494 85 Q HN 0.307 nan 8.270 nan 0.000 0.439 86 D N 0.095 120.383 120.400 -0.187 0.000 2.340 86 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 86 D C 0.702 176.951 176.300 -0.085 0.000 1.080 86 D CA -0.778 53.128 54.000 -0.156 0.000 0.971 86 D CB 0.983 41.697 40.800 -0.142 0.000 1.137 86 D HN 0.519 nan 8.370 nan 0.000 0.475 87 L N 0.125 121.297 121.223 -0.085 0.000 2.191 87 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 87 L C 2.042 178.961 176.870 0.083 0.000 1.103 87 L CA 1.621 56.475 54.840 0.023 0.000 0.769 87 L CB -0.548 41.486 42.059 -0.042 0.000 0.908 87 L HN 0.541 nan 8.230 nan 0.000 0.438 88 K N -0.184 120.224 120.400 0.014 0.000 2.032 88 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 88 K C 2.272 178.896 176.600 0.039 0.000 1.048 88 K CA 1.735 58.037 56.287 0.026 0.000 0.927 88 K CB -0.125 32.371 32.500 -0.006 0.000 0.712 88 K HN 0.313 nan 8.250 nan 0.000 0.441 89 K N -0.153 120.265 120.400 0.029 0.000 2.057 89 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 89 K C 2.170 178.817 176.600 0.078 0.000 1.050 89 K CA 1.141 57.446 56.287 0.030 0.000 0.935 89 K CB -0.259 32.239 32.500 -0.003 0.000 0.715 89 K HN 0.079 nan 8.250 nan 0.000 0.439 90 F N 1.781 121.715 119.950 -0.026 0.000 2.126 90 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 90 F C 2.080 177.909 175.800 0.048 0.000 1.096 90 F CA 1.583 59.595 58.000 0.020 0.000 1.255 90 F CB -0.207 38.822 39.000 0.050 0.000 0.997 90 F HN -0.015 nan 8.300 nan 0.000 0.479 91 M N -0.169 119.417 119.600 -0.024 0.000 2.159 91 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 91 M C 1.659 177.897 176.300 -0.104 0.000 1.063 91 M CA 1.732 56.974 55.300 -0.097 0.000 1.110 91 M CB -0.566 32.053 32.600 0.032 0.000 1.374 91 M HN 0.044 nan 8.290 nan 0.000 0.411 92 D N 0.575 120.945 120.400 -0.051 0.000 2.144 92 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 92 D C 1.969 178.232 176.300 -0.062 0.000 0.978 92 D CA 1.492 55.470 54.000 -0.038 0.000 0.833 92 D CB -0.185 40.611 40.800 -0.007 0.000 0.961 92 D HN 0.322 nan 8.370 nan 0.000 0.470 93 A N 0.176 122.946 122.820 -0.083 0.000 2.015 93 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 93 A C 2.039 179.542 177.584 -0.135 0.000 1.163 93 A CA 1.187 53.175 52.037 -0.081 0.000 0.646 93 A CB -0.063 18.911 19.000 -0.045 0.000 0.806 93 A HN 0.129 nan 8.150 nan 0.000 0.448 94 S N -0.519 115.039 115.700 -0.237 0.000 2.572 94 S HA 0.413 4.883 4.470 -0.000 0.000 0.228 94 S C 1.633 176.142 174.600 -0.153 0.000 0.963 94 S CA 0.282 58.332 58.200 -0.249 0.000 0.939 94 S CB 0.338 63.261 63.200 -0.462 0.000 0.804 94 S HN 0.704 nan 8.310 nan 0.000 0.480 95 A N 1.385 124.140 122.820 -0.109 0.000 2.019 95 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 95 A C 1.840 179.386 177.584 -0.064 0.000 1.164 95 A CA 1.139 53.132 52.037 -0.074 0.000 0.644 95 A CB -0.359 18.610 19.000 -0.051 0.000 0.805 95 A HN 0.495 nan 8.150 nan 0.000 0.449 96 L N -1.050 120.137 121.223 -0.060 0.000 2.189 96 L HA -0.053 4.287 4.340 -0.000 0.000 0.199 96 L C 2.973 179.812 176.870 -0.051 0.000 1.074 96 L CA 1.542 56.353 54.840 -0.048 0.000 0.783 96 L CB -0.645 41.393 42.059 -0.036 0.000 0.955 96 L HN 0.522 nan 8.230 nan 0.000 0.460 97 T N -2.177 112.342 114.554 -0.059 0.000 2.857 97 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 97 T C 1.054 175.714 174.700 -0.066 0.000 1.048 97 T CA 0.474 62.539 62.100 -0.058 0.000 1.139 97 T CB -0.469 68.365 68.868 -0.057 0.000 0.874 97 T HN 0.466 nan 8.240 nan 0.000 0.455 98 G N 1.204 109.955 108.800 -0.083 0.000 2.785 98 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 98 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 98 G C -0.592 174.261 174.900 -0.078 0.000 1.155 98 G CA -0.706 44.349 45.100 -0.076 0.000 0.760 98 G HN 0.664 nan 8.290 nan 0.000 0.624 99 I N 3.040 123.575 120.570 -0.058 0.000 2.533 99 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 99 I C -1.496 174.633 176.117 0.020 0.000 1.109 99 I CA -1.509 59.791 61.300 -0.001 0.000 1.412 99 I CB 0.725 38.781 38.000 0.095 0.000 1.396 99 I HN 0.244 nan 8.210 nan 0.000 0.543 100 P HA 0.005 nan 4.420 nan 0.000 0.268 100 P C 0.518 177.830 177.300 0.020 0.000 1.205 100 P CA -0.274 62.821 63.100 -0.009 0.000 0.771 100 P CB 0.820 32.495 31.700 -0.043 0.000 0.858 101 L N 6.049 127.290 121.223 0.030 0.000 2.141 101 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 101 L C -0.943 175.956 176.870 0.049 0.000 1.094 101 L CA 1.935 56.821 54.840 0.077 0.000 0.763 101 L CB -1.499 40.622 42.059 0.103 0.000 0.908 101 L HN 0.369 nan 8.230 nan 0.000 0.437 102 P HA -0.195 nan 4.420 nan 0.000 0.216 102 P C 1.753 179.026 177.300 -0.046 0.000 1.150 102 P CA 1.232 64.309 63.100 -0.038 0.000 0.837 102 P CB -0.011 31.662 31.700 -0.045 0.000 0.786 103 L N -1.142 120.039 121.223 -0.070 0.000 2.131 103 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 103 L C 2.177 178.923 176.870 -0.208 0.000 1.087 103 L CA 1.358 56.071 54.840 -0.212 0.000 0.767 103 L CB -0.919 40.987 42.059 -0.255 0.000 0.917 103 L HN -0.164 nan 8.230 nan 0.000 0.441 104 I N -0.322 120.257 120.570 0.016 0.000 2.264 104 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 104 I C 2.503 178.781 176.117 0.268 0.000 1.111 104 I CA 1.638 63.056 61.300 0.196 0.000 1.382 104 I CB -0.335 37.831 38.000 0.277 0.000 1.060 104 I HN 0.315 nan 8.210 nan 0.000 0.418 105 K N 0.269 120.800 120.400 0.219 0.000 2.116 105 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 105 K C 2.345 179.114 176.600 0.283 0.000 1.052 105 K CA 1.372 57.822 56.287 0.270 0.000 0.952 105 K CB 0.009 32.479 32.500 -0.051 0.000 0.729 105 K HN 0.099 nan 8.250 nan 0.000 0.446 106 S N -0.259 115.517 115.700 0.127 0.000 2.348 106 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 106 S C 1.892 176.662 174.600 0.283 0.000 1.033 106 S CA 0.986 59.266 58.200 0.133 0.000 1.010 106 S CB -0.430 62.774 63.200 0.006 0.000 0.891 106 S HN 0.382 nan 8.310 nan 0.000 0.442 107 Y N 1.254 121.630 120.300 0.127 0.000 2.151 107 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 107 Y C 2.363 178.315 175.900 0.088 0.000 1.166 107 Y CA 0.875 59.029 58.100 0.089 0.000 1.163 107 Y CB -1.279 37.234 38.460 0.089 0.000 0.974 107 Y HN 0.319 nan 8.280 nan 0.000 0.511 108 L N -1.042 120.373 121.223 0.320 0.000 2.056 108 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 108 L C 2.254 179.203 176.870 0.132 0.000 1.078 108 L CA 1.333 56.295 54.840 0.203 0.000 0.749 108 L CB -1.024 41.123 42.059 0.147 0.000 0.901 108 L HN 0.108 nan 8.230 nan 0.000 0.433 109 F N 0.255 120.165 119.950 -0.067 0.000 2.095 109 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 109 F C 2.460 178.108 175.800 -0.254 0.000 1.104 109 F CA 2.027 59.713 58.000 -0.524 0.000 1.232 109 F CB -0.325 38.339 39.000 -0.559 0.000 0.987 109 F HN 0.208 nan 8.300 nan 0.000 0.475 110 Q N 0.083 119.858 119.800 -0.042 0.000 2.084 110 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 110 Q C 2.364 178.291 176.000 -0.120 0.000 0.978 110 Q CA 1.909 57.667 55.803 -0.074 0.000 0.844 110 Q CB -0.346 28.431 28.738 0.066 0.000 0.898 110 Q HN 0.468 nan 8.270 nan 0.000 0.426 111 L N 0.262 121.435 121.223 -0.083 0.000 2.083 111 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 111 L C 2.264 179.047 176.870 -0.143 0.000 1.083 111 L CA 0.936 55.714 54.840 -0.104 0.000 0.752 111 L CB -0.327 41.689 42.059 -0.072 0.000 0.899 111 L HN 0.261 nan 8.230 nan 0.000 0.433 112 L N -1.003 120.116 121.223 -0.172 0.000 2.141 112 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 112 L C 2.684 179.410 176.870 -0.240 0.000 1.094 112 L CA 1.036 55.766 54.840 -0.185 0.000 0.763 112 L CB -0.324 41.624 42.059 -0.185 0.000 0.908 112 L HN 0.357 nan 8.230 nan 0.000 0.437 113 Q N -0.457 119.149 119.800 -0.323 0.000 2.016 113 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 113 Q C 2.277 178.096 176.000 -0.300 0.000 0.978 113 Q CA 1.559 57.197 55.803 -0.276 0.000 0.833 113 Q CB -0.397 28.193 28.738 -0.246 0.000 0.895 113 Q HN 0.589 nan 8.270 nan 0.000 0.427 114 G N 0.980 109.608 108.800 -0.287 0.000 2.440 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 114 G C 1.370 176.137 174.900 -0.221 0.000 1.154 114 G CA 0.684 45.569 45.100 -0.359 0.000 0.767 114 G HN 0.225 nan 8.290 nan 0.000 0.552 115 L N 1.165 122.271 121.223 -0.196 0.000 2.056 115 L HA 0.244 4.583 4.340 -0.000 0.000 0.207 115 L C 3.094 179.766 176.870 -0.330 0.000 1.078 115 L CA 1.987 56.672 54.840 -0.258 0.000 0.749 115 L CB -0.629 41.269 42.059 -0.269 0.000 0.901 115 L HN 0.223 nan 8.230 nan 0.000 0.433 116 A N -1.128 121.582 122.820 -0.184 0.000 1.940 116 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 116 A C 2.266 179.872 177.584 0.036 0.000 1.176 116 A CA 1.878 53.885 52.037 -0.049 0.000 0.631 116 A CB -1.144 17.846 19.000 -0.017 0.000 0.814 116 A HN 0.524 nan 8.150 nan 0.000 0.446 117 F N 0.209 120.053 119.950 -0.178 0.000 2.134 117 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 117 F C 2.546 178.362 175.800 0.027 0.000 1.097 117 F CA 1.694 59.622 58.000 -0.121 0.000 1.264 117 F CB -0.452 38.267 39.000 -0.469 0.000 1.001 117 F HN 0.320 nan 8.300 nan 0.000 0.479 118 C N -0.025 119.365 119.300 0.149 0.000 2.413 118 C HA -0.242 4.218 4.460 -0.000 0.000 0.277 118 C C 2.722 177.910 174.990 0.331 0.000 1.228 118 C CA 1.379 60.526 59.018 0.216 0.000 1.731 118 C CB -1.571 26.312 27.740 0.237 0.000 2.042 118 C HN 0.506 nan 8.230 nan 0.000 0.468 119 H N 1.230 120.435 119.070 0.226 0.000 2.353 119 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 119 H C 2.494 177.934 175.328 0.187 0.000 1.090 119 H CA 1.984 58.205 56.048 0.288 0.000 1.327 119 H CB -0.833 29.062 29.762 0.222 0.000 1.383 119 H HN 0.622 nan 8.280 nan 0.000 0.508 120 S N -0.047 115.773 115.700 0.200 0.000 2.607 120 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 120 S C 0.634 175.059 174.600 -0.293 0.000 0.969 120 S CA 0.303 58.489 58.200 -0.023 0.000 0.927 120 S CB -0.259 62.900 63.200 -0.069 0.000 0.772 120 S HN 0.445 nan 8.310 nan 0.000 0.533 121 H N 1.565 120.522 119.070 -0.187 0.000 2.475 121 H HA 0.384 4.940 4.556 -0.000 0.000 0.276 121 H C 0.333 175.546 175.328 -0.191 0.000 1.126 121 H CA -0.161 55.755 56.048 -0.220 0.000 1.023 121 H CB 0.210 29.798 29.762 -0.291 0.000 1.669 121 H HN 0.472 nan 8.280 nan 0.000 0.573 122 R N -1.551 118.825 120.500 -0.207 0.000 3.525 122 R HA -0.146 4.194 4.340 -0.000 0.000 0.276 122 R C -1.624 174.450 176.300 -0.377 0.000 1.116 122 R CA 0.555 56.206 56.100 -0.750 0.000 0.745 122 R CB -3.260 26.526 30.300 -0.857 0.000 1.185 122 R HN 0.122 nan 8.270 nan 0.000 0.454 123 V N 1.112 121.167 119.914 0.235 0.000 2.495 123 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 123 V C 0.487 176.969 176.094 0.647 0.000 1.031 123 V CA -0.869 61.673 62.300 0.403 0.000 0.871 123 V CB 1.897 33.902 31.823 0.303 0.000 0.988 123 V HN 0.301 nan 8.190 nan 0.000 0.432 124 L N 4.104 125.642 121.223 0.525 0.000 2.282 124 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 124 L C 1.409 178.468 176.870 0.315 0.000 1.033 124 L CA -0.587 54.485 54.840 0.388 0.000 0.807 124 L CB 1.155 43.350 42.059 0.227 0.000 1.209 124 L HN 0.768 nan 8.230 nan 0.000 0.423 125 H N 4.785 123.986 119.070 0.218 0.000 2.276 125 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 125 H C 0.680 175.992 175.328 -0.027 0.000 1.073 125 H CA 1.769 57.819 56.048 0.004 0.000 1.311 125 H CB 0.503 30.185 29.762 -0.133 0.000 1.379 125 H HN 0.608 nan 8.280 nan 0.000 0.494 126 R N -0.306 120.297 120.500 0.172 0.000 3.963 126 R HA -0.173 4.167 4.340 -0.000 0.000 0.394 126 R C -0.679 175.669 176.300 0.080 0.000 1.131 126 R CA 0.980 57.135 56.100 0.092 0.000 1.059 126 R CB -1.605 28.724 30.300 0.048 0.000 1.614 126 R HN 0.350 nan 8.270 nan 0.000 0.546 127 D N 0.043 120.590 120.400 0.245 0.000 3.629 127 D HA 0.178 4.818 4.640 -0.000 0.000 0.306 127 D C -0.848 175.514 176.300 0.103 0.000 1.431 127 D CA -0.204 53.882 54.000 0.143 0.000 0.748 127 D CB 0.306 41.121 40.800 0.024 0.000 1.315 127 D HN 0.113 nan 8.370 nan 0.000 0.667 128 L N 2.183 123.391 121.223 -0.025 0.000 2.407 128 L HA 0.311 4.651 4.340 -0.000 0.000 0.282 128 L C 0.531 177.198 176.870 -0.338 0.000 1.110 128 L CA 0.242 54.915 54.840 -0.278 0.000 0.863 128 L CB 0.061 41.954 42.059 -0.277 0.000 1.207 128 L HN 0.052 nan 8.230 nan 0.000 0.454 129 K N 2.440 122.571 120.400 -0.447 0.000 2.508 129 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 129 K C -2.715 173.607 176.600 -0.464 0.000 0.949 129 K CA -1.864 53.952 56.287 -0.786 0.000 0.834 129 K CB 2.061 34.185 32.500 -0.627 0.000 1.365 129 K HN -0.148 nan 8.250 nan 0.000 0.437 130 P HA -0.303 nan 4.420 nan 0.000 0.217 130 P C 1.155 178.361 177.300 -0.157 0.000 1.148 130 P CA 1.567 64.553 63.100 -0.190 0.000 0.834 130 P CB 0.126 31.783 31.700 -0.071 0.000 0.783 131 Q N -1.186 118.520 119.800 -0.156 0.000 2.369 131 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 131 Q C 0.977 176.886 176.000 -0.150 0.000 0.963 131 Q CA 1.129 56.853 55.803 -0.131 0.000 0.894 131 Q CB -0.537 28.135 28.738 -0.109 0.000 0.965 131 Q HN 0.150 nan 8.270 nan 0.000 0.475 132 N N 0.261 118.857 118.700 -0.173 0.000 2.270 132 N HA 0.238 4.978 4.740 -0.000 0.000 0.198 132 N C -0.803 174.590 175.510 -0.195 0.000 1.117 132 N CA 0.224 53.174 53.050 -0.166 0.000 0.845 132 N CB 0.563 38.968 38.487 -0.136 0.000 0.980 132 N HN 0.230 nan 8.380 nan 0.000 0.486 133 L N 1.135 122.235 121.223 -0.206 0.000 2.313 133 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 133 L C -0.476 176.261 176.870 -0.221 0.000 1.013 133 L CA -0.551 54.158 54.840 -0.219 0.000 0.816 133 L CB 1.840 43.761 42.059 -0.230 0.000 1.236 133 L HN -0.258 nan 8.230 nan 0.000 0.419 134 L N 4.991 126.079 121.223 -0.225 0.000 2.334 134 L HA 0.665 5.005 4.340 -0.000 0.000 0.276 134 L C -0.267 176.443 176.870 -0.266 0.000 1.014 134 L CA -0.771 53.927 54.840 -0.237 0.000 0.815 134 L CB 2.170 44.096 42.059 -0.221 0.000 1.268 134 L HN 0.561 nan 8.230 nan 0.000 0.428 135 I N -0.366 120.041 120.570 -0.271 0.000 2.646 135 I HA 0.616 4.786 4.170 -0.000 0.000 0.299 135 I C -1.017 175.018 176.117 -0.137 0.000 1.036 135 I CA -0.725 60.413 61.300 -0.269 0.000 1.074 135 I CB 2.123 39.889 38.000 -0.391 0.000 1.258 135 I HN 0.604 nan 8.210 nan 0.000 0.430 136 N N 1.336 119.995 118.700 -0.069 0.000 2.525 136 N HA 0.336 5.076 4.740 -0.000 0.000 0.288 136 N C 0.669 176.203 175.510 0.039 0.000 1.242 136 N CA -0.180 52.878 53.050 0.012 0.000 0.905 136 N CB 0.701 39.191 38.487 0.005 0.000 1.258 136 N HN 0.748 nan 8.380 nan 0.000 0.551 137 T N -3.145 111.428 114.554 0.031 0.000 2.929 137 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 137 T C 0.720 175.417 174.700 -0.005 0.000 1.085 137 T CA 1.471 63.565 62.100 -0.009 0.000 1.125 137 T CB -0.588 68.235 68.868 -0.075 0.000 0.874 137 T HN 0.803 nan 8.240 nan 0.000 0.494 138 E N 0.757 120.961 120.200 0.006 0.000 2.463 138 E HA 0.483 4.833 4.350 -0.000 0.000 0.193 138 E C 1.418 178.033 176.600 0.025 0.000 1.041 138 E CA 0.020 56.424 56.400 0.007 0.000 0.879 138 E CB -0.193 29.510 29.700 0.004 0.000 0.997 138 E HN 0.439 nan 8.360 nan 0.000 0.478 139 G N 0.232 109.062 108.800 0.049 0.000 2.159 139 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 139 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 139 G C 0.340 175.345 174.900 0.175 0.000 0.986 139 G CA -0.234 44.929 45.100 0.105 0.000 0.651 139 G HN 0.666 nan 8.290 nan 0.000 0.523 140 A N -0.236 122.639 122.820 0.092 0.000 2.354 140 A HA 0.808 5.128 4.320 -0.000 0.000 0.269 140 A C 0.047 177.606 177.584 -0.042 0.000 1.109 140 A CA 0.183 52.250 52.037 0.049 0.000 0.800 140 A CB 0.858 19.859 19.000 0.002 0.000 1.045 140 A HN 1.415 nan 8.150 nan 0.000 0.489 141 I N 0.967 121.474 120.570 -0.106 0.000 2.582 141 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 141 I C -0.832 175.189 176.117 -0.160 0.000 1.066 141 I CA -0.564 60.570 61.300 -0.276 0.000 1.053 141 I CB 1.715 39.359 38.000 -0.594 0.000 1.241 141 I HN 0.682 nan 8.210 nan 0.000 0.421 142 K N 7.504 127.808 120.400 -0.161 0.000 2.371 142 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 142 K C -1.282 175.262 176.600 -0.094 0.000 0.934 142 K CA -0.834 55.399 56.287 -0.090 0.000 0.798 142 K CB 2.379 34.843 32.500 -0.060 0.000 1.204 142 K HN 0.526 nan 8.250 nan 0.000 0.427 143 L N 2.385 123.587 121.223 -0.035 0.000 2.499 143 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 143 L C 0.321 177.274 176.870 0.138 0.000 1.195 143 L CA 0.087 54.920 54.840 -0.012 0.000 0.882 143 L CB 0.341 42.456 42.059 0.093 0.000 1.133 143 L HN 0.787 nan 8.230 nan 0.000 0.483 144 A N 2.283 125.123 122.820 0.035 0.000 2.504 144 A HA 0.516 4.835 4.320 -0.000 0.000 0.285 144 A C -0.606 176.996 177.584 0.030 0.000 1.261 144 A CA -0.479 51.599 52.037 0.070 0.000 0.741 144 A CB 1.158 20.087 19.000 -0.118 0.000 1.327 144 A HN 0.730 nan 8.150 nan 0.000 0.441 145 D N -1.347 119.049 120.400 -0.007 0.000 3.617 145 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 145 D C -0.737 175.439 176.300 -0.206 0.000 1.125 145 D CA 0.777 54.761 54.000 -0.026 0.000 1.083 145 D CB -0.765 40.005 40.800 -0.050 0.000 0.833 145 D HN 0.439 nan 8.370 nan 0.000 0.399 146 F N 0.470 120.404 119.950 -0.027 0.000 2.639 146 F HA 0.293 4.820 4.527 -0.000 0.000 0.300 146 F C 2.251 178.012 175.800 -0.066 0.000 1.109 146 F CA 0.191 58.123 58.000 -0.113 0.000 1.335 146 F CB 0.598 39.598 39.000 -0.000 0.000 1.014 146 F HN 0.384 nan 8.300 nan 0.000 0.537 147 G N 0.140 109.001 108.800 0.103 0.000 2.469 147 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 147 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 147 G C 1.390 176.165 174.900 -0.209 0.000 1.136 147 G CA 0.810 45.860 45.100 -0.084 0.000 0.759 147 G HN 0.198 nan 8.290 nan 0.000 0.562 148 L N 0.599 121.712 121.223 -0.183 0.000 2.700 148 L HA 0.538 4.878 4.340 -0.000 0.000 0.234 148 L C 1.499 178.289 176.870 -0.134 0.000 1.156 148 L CA -0.907 53.837 54.840 -0.161 0.000 0.946 148 L CB -0.506 41.468 42.059 -0.140 0.000 1.216 148 L HN 0.244 nan 8.230 nan 0.000 0.493 149 A N 0.461 123.205 122.820 -0.126 0.000 2.272 149 A HA 0.684 5.004 4.320 -0.000 0.000 0.275 149 A C 0.233 177.830 177.584 0.022 0.000 1.096 149 A CA -0.324 51.689 52.037 -0.039 0.000 0.822 149 A CB 0.631 19.691 19.000 0.100 0.000 1.088 149 A HN 0.309 nan 8.150 nan 0.000 0.495 150 R N -0.158 120.382 120.500 0.067 0.000 2.535 150 R HA 0.549 4.888 4.340 -0.000 0.000 0.274 150 R C -0.967 175.367 176.300 0.058 0.000 1.090 150 R CA -0.100 56.002 56.100 0.003 0.000 0.930 150 R CB 1.434 31.666 30.300 -0.113 0.000 1.223 150 R HN 1.101 nan 8.270 nan 0.000 0.441 151 A N 5.062 127.883 122.820 0.002 0.000 2.396 151 A HA 0.418 4.738 4.320 -0.000 0.000 0.279 151 A C -0.374 177.188 177.584 -0.036 0.000 1.165 151 A CA -0.385 51.642 52.037 -0.016 0.000 0.824 151 A CB -0.396 18.577 19.000 -0.044 0.000 1.100 151 A HN 0.589 nan 8.150 nan 0.000 0.516 152 F N 1.879 121.787 119.950 -0.069 0.000 2.457 152 F HA 0.882 5.409 4.527 -0.000 0.000 0.330 152 F C 0.478 176.310 175.800 0.054 0.000 1.069 152 F CA -0.674 57.305 58.000 -0.036 0.000 1.009 152 F CB 1.028 40.045 39.000 0.028 0.000 1.276 152 F HN 0.608 nan 8.300 nan 0.000 0.492 153 G N -0.118 108.891 108.800 0.349 0.000 2.537 153 G HA2 0.587 4.547 3.960 -0.000 0.000 0.308 153 G HA3 0.587 4.547 3.960 -0.000 0.000 0.308 153 G C -2.077 172.950 174.900 0.211 0.000 1.237 153 G CA -1.072 44.117 45.100 0.149 0.000 0.968 153 G HN 0.682 nan 8.290 nan 0.000 0.481 154 V N 2.937 122.904 119.914 0.088 0.000 2.326 154 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 154 V C -1.375 174.733 176.094 0.023 0.000 1.015 154 V CA -0.928 61.419 62.300 0.078 0.000 0.823 154 V CB 0.780 32.632 31.823 0.048 0.000 1.009 154 V HN 0.804 nan 8.190 nan 0.000 0.436 155 P HA 0.545 nan 4.420 nan 0.000 0.280 155 P C -0.317 176.966 177.300 -0.029 0.000 1.272 155 P CA -0.387 62.694 63.100 -0.031 0.000 0.819 155 P CB 1.500 33.130 31.700 -0.117 0.000 1.122 156 V N -1.287 118.583 119.914 -0.072 0.000 3.051 156 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 156 V C 0.617 176.549 176.094 -0.269 0.000 1.083 156 V CA -0.503 61.752 62.300 -0.074 0.000 1.104 156 V CB 0.149 31.916 31.823 -0.094 0.000 1.027 156 V HN 0.537 nan 8.190 nan 0.000 0.483 157 R N 0.923 121.229 120.500 -0.323 0.000 2.606 157 R HA 0.498 4.838 4.340 -0.000 0.000 0.249 157 R C -0.024 175.964 176.300 -0.520 0.000 1.127 157 R CA -0.620 55.330 56.100 -0.251 0.000 1.133 157 R CB 1.171 31.384 30.300 -0.145 0.000 1.243 157 R HN 0.909 nan 8.270 nan 0.000 0.558 158 T N 1.635 116.040 114.554 -0.249 0.000 2.870 158 T HA 0.195 4.544 4.350 -0.000 0.000 0.300 158 T C -0.897 173.602 174.700 -0.335 0.000 0.989 158 T CA 0.499 62.395 62.100 -0.339 0.000 1.139 158 T CB 0.077 68.824 68.868 -0.201 0.000 0.920 158 T HN 0.195 nan 8.240 nan 0.000 0.537 162 E N 3.138 123.296 120.200 -0.069 0.000 1.858 162 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 162 E C -0.342 176.184 176.600 -0.124 0.000 1.172 162 E CA 0.023 56.334 56.400 -0.147 0.000 1.127 162 E CB 0.918 30.593 29.700 -0.042 0.000 1.084 162 E HN 0.113 nan 8.360 nan 0.000 0.455 163 V N 1.838 121.632 119.914 -0.200 0.000 2.888 163 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 163 V C -0.904 175.097 176.094 -0.155 0.000 1.114 163 V CA -0.789 61.424 62.300 -0.145 0.000 0.940 163 V CB 2.153 33.910 31.823 -0.109 0.000 1.021 163 V HN 0.483 nan 8.190 nan 0.000 0.426 164 V N 3.384 123.252 119.914 -0.076 0.000 3.456 164 V HA -0.160 3.960 4.120 -0.000 0.000 0.495 164 V C 0.221 176.325 176.094 0.016 0.000 0.682 164 V CA 0.551 62.847 62.300 -0.007 0.000 2.042 164 V CB -1.421 30.413 31.823 0.019 0.000 2.479 164 V HN 1.096 nan 8.190 nan 0.000 0.506 165 T N 6.360 120.953 114.554 0.064 0.000 2.849 165 T HA 0.060 4.410 4.350 -0.000 0.000 0.289 165 T C 1.424 176.193 174.700 0.116 0.000 1.010 165 T CA 0.608 62.751 62.100 0.071 0.000 1.161 165 T CB 0.474 69.410 68.868 0.114 0.000 0.989 165 T HN 0.711 nan 8.240 nan 0.000 0.523 166 L N 3.060 124.302 121.223 0.031 0.000 2.054 166 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 166 L C 1.954 178.941 176.870 0.194 0.000 1.081 166 L CA 2.174 57.061 54.840 0.079 0.000 0.780 166 L CB -0.354 41.747 42.059 0.069 0.000 0.893 166 L HN 0.804 nan 8.230 nan 0.000 0.438 167 W N -0.708 120.519 121.300 -0.122 0.000 2.392 167 W HA -0.176 4.484 4.660 -0.000 0.000 0.279 167 W C 2.059 178.322 176.519 -0.427 0.000 1.225 167 W CA 0.580 57.713 57.345 -0.354 0.000 1.233 167 W CB -0.987 28.070 29.460 -0.671 0.000 1.122 167 W HN 0.284 nan 8.180 nan 0.000 0.561 168 Y N -0.915 119.608 120.300 0.370 0.000 2.507 168 Y HA 0.266 4.815 4.550 -0.000 0.000 0.254 168 Y C 1.188 177.300 175.900 0.354 0.000 1.171 168 Y CA -0.653 57.654 58.100 0.345 0.000 1.238 168 Y CB -0.427 38.163 38.460 0.217 0.000 1.148 168 Y HN -0.328 nan 8.280 nan 0.000 0.525 169 R N 1.890 122.564 120.500 0.291 0.000 2.298 169 R HA 0.561 4.901 4.340 -0.000 0.000 0.310 169 R C 0.068 176.249 176.300 -0.199 0.000 1.068 169 R CA -0.260 55.883 56.100 0.071 0.000 0.957 169 R CB 0.468 30.763 30.300 -0.008 0.000 1.003 169 R HN 0.220 nan 8.270 nan 0.000 0.454 170 A N 6.358 128.923 122.820 -0.424 0.000 2.445 170 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 170 A C -1.554 175.632 177.584 -0.665 0.000 1.075 170 A CA -1.334 50.101 52.037 -1.004 0.000 0.777 170 A CB 0.210 18.911 19.000 -0.498 0.000 1.013 170 A HN 0.734 nan 8.150 nan 0.000 0.493 171 P HA -0.214 nan 4.420 nan 0.000 0.218 171 P C 0.988 178.390 177.300 0.170 0.000 1.148 171 P CA 1.602 64.603 63.100 -0.164 0.000 0.822 171 P CB 0.068 31.816 31.700 0.080 0.000 0.784 172 E N 0.216 120.518 120.200 0.171 0.000 2.274 172 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 172 E C 2.017 178.739 176.600 0.204 0.000 0.996 172 E CA 0.701 57.305 56.400 0.340 0.000 0.840 172 E CB -0.864 29.054 29.700 0.365 0.000 0.772 172 E HN 0.310 nan 8.360 nan 0.000 0.491 173 I N 0.809 121.420 120.570 0.067 0.000 2.277 173 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 173 I C 2.567 178.775 176.117 0.152 0.000 1.094 173 I CA 0.571 61.904 61.300 0.056 0.000 1.393 173 I CB -0.223 37.671 38.000 -0.176 0.000 1.078 173 I HN 0.009 nan 8.210 nan 0.000 0.417 174 L N 0.454 121.714 121.223 0.061 0.000 2.083 174 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 174 L C 2.199 179.160 176.870 0.152 0.000 1.083 174 L CA 1.314 56.200 54.840 0.077 0.000 0.752 174 L CB -0.383 41.666 42.059 -0.017 0.000 0.899 174 L HN 0.263 nan 8.230 nan 0.000 0.433 175 L N -0.315 121.020 121.223 0.187 0.000 2.599 175 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 175 L C 1.194 178.141 176.870 0.128 0.000 1.141 175 L CA 0.383 55.343 54.840 0.199 0.000 0.877 175 L CB -0.467 41.726 42.059 0.223 0.000 1.009 175 L HN 0.487 nan 8.230 nan 0.000 0.447 176 G N -0.104 108.774 108.800 0.130 0.000 2.182 176 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 176 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 176 G C 0.269 175.171 174.900 0.002 0.000 1.042 176 G CA 0.066 45.172 45.100 0.009 0.000 0.775 176 G HN 0.353 nan 8.290 nan 0.000 0.501 177 C N -0.083 119.271 119.300 0.090 0.000 2.679 177 C HA 0.420 4.880 4.460 -0.000 0.000 0.417 177 C C 2.300 177.295 174.990 0.008 0.000 1.302 177 C CA 0.695 59.755 59.018 0.071 0.000 1.973 177 C CB 0.686 28.532 27.740 0.177 0.000 2.715 177 C HN 0.642 nan 8.230 nan 0.000 0.628 178 K N 2.065 122.374 120.400 -0.152 0.000 2.097 178 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 178 K C -0.520 175.717 176.600 -0.604 0.000 1.050 178 K CA 1.411 57.437 56.287 -0.436 0.000 0.938 178 K CB 0.020 32.123 32.500 -0.662 0.000 0.718 178 K HN 0.757 nan 8.250 nan 0.000 0.442 179 Y N -0.059 120.230 120.300 -0.018 0.000 2.376 179 Y HA 0.273 4.823 4.550 -0.000 0.000 0.340 179 Y C -0.549 175.366 175.900 0.025 0.000 0.965 179 Y CA -1.453 56.581 58.100 -0.109 0.000 1.078 179 Y CB 1.332 39.729 38.460 -0.105 0.000 1.193 179 Y HN 0.002 nan 8.280 nan 0.000 0.452 180 Y N -0.867 119.530 120.300 0.160 0.000 2.581 180 Y HA 0.890 5.440 4.550 -0.000 0.000 0.345 180 Y C -0.449 175.490 175.900 0.066 0.000 1.036 180 Y CA -1.184 56.986 58.100 0.117 0.000 1.042 180 Y CB 1.852 40.377 38.460 0.110 0.000 1.289 180 Y HN 0.536 nan 8.280 nan 0.000 0.471 181 S N -0.720 115.081 115.700 0.169 0.000 3.952 181 S HA 0.252 4.721 4.470 -0.000 0.000 0.293 181 S C 1.054 175.596 174.600 -0.096 0.000 1.090 181 S CA 0.042 58.188 58.200 -0.089 0.000 1.264 181 S CB 0.366 63.421 63.200 -0.243 0.000 1.393 181 S HN 1.046 nan 8.310 nan 0.000 0.757 182 T N 1.032 115.362 114.554 -0.373 0.000 2.803 182 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 182 T C 1.797 176.449 174.700 -0.080 0.000 1.052 182 T CA 1.697 63.505 62.100 -0.488 0.000 1.136 182 T CB -1.041 67.297 68.868 -0.884 0.000 0.864 182 T HN 0.730 nan 8.240 nan 0.000 0.467 183 A N 1.807 124.631 122.820 0.007 0.000 2.084 183 A HA 0.003 4.323 4.320 -0.000 0.000 0.221 183 A C 2.692 180.393 177.584 0.195 0.000 1.161 183 A CA 1.842 53.950 52.037 0.118 0.000 0.653 183 A CB -1.181 17.878 19.000 0.098 0.000 0.802 183 A HN 0.933 nan 8.150 nan 0.000 0.457 184 V N -2.587 117.428 119.914 0.168 0.000 2.759 184 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 184 V C 1.555 177.792 176.094 0.238 0.000 1.080 184 V CA 2.374 64.775 62.300 0.169 0.000 1.101 184 V CB -0.578 31.269 31.823 0.039 0.000 0.698 184 V HN 0.380 nan 8.190 nan 0.000 0.477 185 D N 0.394 120.942 120.400 0.246 0.000 2.183 185 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 185 D C 2.233 178.669 176.300 0.227 0.000 0.962 185 D CA 1.084 55.234 54.000 0.251 0.000 0.849 185 D CB 0.014 41.020 40.800 0.344 0.000 0.978 185 D HN 0.390 nan 8.370 nan 0.000 0.488 186 I N 0.766 121.487 120.570 0.252 0.000 2.127 186 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 186 I C 2.438 178.668 176.117 0.189 0.000 1.075 186 I CA 0.895 62.312 61.300 0.196 0.000 1.334 186 I CB -1.189 36.924 38.000 0.188 0.000 1.040 186 I HN 0.282 nan 8.210 nan 0.000 0.405 187 W N 2.151 123.513 121.300 0.103 0.000 2.290 187 W HA -0.347 4.313 4.660 0.000 0.000 0.328 187 W C 2.738 179.346 176.519 0.147 0.000 1.272 187 W CA 2.576 59.986 57.345 0.109 0.000 1.262 187 W CB -0.567 28.947 29.460 0.088 0.000 1.151 187 W HN 0.137 nan 8.180 nan 0.000 0.473 188 S N 0.967 116.896 115.700 0.381 0.000 2.359 188 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 188 S C 1.944 176.639 174.600 0.158 0.000 1.035 188 S CA 1.729 60.118 58.200 0.315 0.000 1.018 188 S CB -0.817 62.526 63.200 0.239 0.000 0.876 188 S HN 0.270 nan 8.310 nan 0.000 0.448 189 L N 0.811 122.088 121.223 0.090 0.000 2.083 189 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 189 L C 2.738 179.653 176.870 0.076 0.000 1.083 189 L CA 1.239 56.111 54.840 0.054 0.000 0.752 189 L CB -1.213 40.865 42.059 0.031 0.000 0.899 189 L HN 0.441 nan 8.230 nan 0.000 0.433 190 G N -0.789 108.020 108.800 0.014 0.000 2.418 190 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 190 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 190 G C 1.619 176.464 174.900 -0.092 0.000 1.158 190 G CA 0.923 46.005 45.100 -0.030 0.000 0.771 190 G HN 0.400 nan 8.290 nan 0.000 0.545 191 C N 0.166 119.399 119.300 -0.112 0.000 2.440 191 C HA 0.098 4.558 4.460 -0.000 0.000 0.278 191 C C 2.816 177.857 174.990 0.086 0.000 1.295 191 C CA 0.345 59.330 59.018 -0.055 0.000 1.738 191 C CB -0.912 26.915 27.740 0.146 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 I N 0.015 120.687 120.570 0.170 0.000 2.315 192 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 192 I C 2.392 178.612 176.117 0.172 0.000 1.117 192 I CA 1.257 62.651 61.300 0.157 0.000 1.404 192 I CB -0.477 37.561 38.000 0.063 0.000 1.071 192 I HN 0.247 nan 8.210 nan 0.000 0.419 193 F N 2.230 122.166 119.950 -0.024 0.000 2.026 193 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 193 F C 2.517 178.264 175.800 -0.087 0.000 1.133 193 F CA 1.409 59.385 58.000 -0.039 0.000 1.188 193 F CB -1.084 37.867 39.000 -0.083 0.000 0.968 193 F HN 0.049 nan 8.300 nan 0.000 0.476 194 A N 0.068 122.707 122.820 -0.300 0.000 1.903 194 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 194 A C 2.285 179.717 177.584 -0.255 0.000 1.191 194 A CA 2.254 54.030 52.037 -0.435 0.000 0.638 194 A CB -1.348 17.359 19.000 -0.489 0.000 0.823 194 A HN 0.629 nan 8.150 nan 0.000 0.451 195 E N -0.933 119.191 120.200 -0.127 0.000 2.118 195 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 195 E C 2.088 178.686 176.600 -0.004 0.000 0.992 195 E CA 1.421 57.791 56.400 -0.051 0.000 0.804 195 E CB -0.196 29.541 29.700 0.063 0.000 0.741 195 E HN 0.685 nan 8.360 nan 0.000 0.458 196 M N -0.167 119.469 119.600 0.061 0.000 2.117 196 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 196 M C 2.283 178.609 176.300 0.042 0.000 1.065 196 M CA 1.093 56.458 55.300 0.109 0.000 1.114 196 M CB -0.065 32.674 32.600 0.233 0.000 1.361 196 M HN 0.100 nan 8.290 nan 0.000 0.408 197 V N 0.123 120.024 119.914 -0.023 0.000 2.233 197 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 197 V C 2.449 178.479 176.094 -0.107 0.000 1.050 197 V CA 2.465 64.712 62.300 -0.088 0.000 1.010 197 V CB -1.304 30.379 31.823 -0.233 0.000 0.637 197 V HN 0.643 nan 8.190 nan 0.000 0.444 198 T N -3.255 111.211 114.554 -0.147 0.000 3.107 198 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 198 T C 1.150 175.783 174.700 -0.113 0.000 1.096 198 T CA 0.424 62.437 62.100 -0.146 0.000 1.012 198 T CB -0.034 68.716 68.868 -0.198 0.000 0.977 198 T HN 0.539 nan 8.240 nan 0.000 0.527 199 R N -0.230 120.218 120.500 -0.085 0.000 3.884 199 R HA -0.176 4.164 4.340 -0.000 0.000 0.464 199 R C 0.171 176.435 176.300 -0.061 0.000 0.963 199 R CA 1.623 57.685 56.100 -0.063 0.000 1.408 199 R CB -1.827 28.433 30.300 -0.067 0.000 2.054 199 R HN 0.747 nan 8.270 nan 0.000 0.522 200 R N 0.106 120.550 120.500 -0.094 0.000 2.888 200 R HA 0.809 5.149 4.340 -0.000 0.000 0.266 200 R C -0.656 175.554 176.300 -0.150 0.000 1.020 200 R CA -0.377 55.660 56.100 -0.104 0.000 0.963 200 R CB 1.403 31.624 30.300 -0.131 0.000 1.197 200 R HN 0.061 nan 8.270 nan 0.000 0.481 201 A N 2.053 124.772 122.820 -0.170 0.000 2.520 201 A HA 0.103 4.423 4.320 -0.000 0.000 0.245 201 A C 0.862 178.191 177.584 -0.426 0.000 1.072 201 A CA -0.564 51.324 52.037 -0.248 0.000 0.761 201 A CB 0.174 18.951 19.000 -0.372 0.000 1.004 201 A HN 0.778 nan 8.150 nan 0.000 0.499 202 L N 2.378 123.308 121.223 -0.489 0.000 2.012 202 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 202 L C 0.120 176.430 176.870 -0.932 0.000 1.073 202 L CA 2.022 56.381 54.840 -0.802 0.000 0.748 202 L CB -0.419 41.026 42.059 -1.023 0.000 0.891 202 L HN 0.631 nan 8.230 nan 0.000 0.431 203 F N 0.231 119.956 119.950 -0.374 0.000 2.686 203 F HA 0.391 4.918 4.527 -0.000 0.000 0.365 203 F C -2.194 173.200 175.800 -0.677 0.000 1.196 203 F CA -2.529 55.243 58.000 -0.380 0.000 1.198 203 F CB 0.463 39.356 39.000 -0.178 0.000 1.454 203 F HN -0.025 nan 8.300 nan 0.000 0.539 204 P HA 0.222 nan 4.420 nan 0.000 0.214 204 P C 0.614 177.523 177.300 -0.652 0.000 1.849 204 P CA 0.100 62.215 63.100 -1.642 0.000 1.022 204 P CB 0.614 31.399 31.700 -1.525 0.000 1.912 205 G N 1.763 110.405 108.800 -0.263 0.000 2.634 205 G HA2 0.232 4.192 3.960 -0.000 0.000 0.255 205 G HA3 0.232 4.192 3.960 -0.000 0.000 0.255 205 G C 0.215 175.230 174.900 0.193 0.000 1.205 205 G CA -0.426 44.675 45.100 0.001 0.000 0.884 205 G HN 0.319 nan 8.290 nan 0.000 0.549 206 D N -2.855 117.601 120.400 0.093 0.000 2.500 206 D HA 0.198 4.838 4.640 -0.000 0.000 0.217 206 D C 0.692 177.013 176.300 0.035 0.000 1.159 206 D CA 0.414 54.472 54.000 0.097 0.000 0.828 206 D CB 0.557 41.400 40.800 0.071 0.000 1.039 206 D HN 0.532 nan 8.370 nan 0.000 0.512 207 S N -1.333 114.366 115.700 -0.002 0.000 2.615 207 S HA 0.322 4.792 4.470 -0.000 0.000 0.269 207 S C 0.353 174.914 174.600 -0.065 0.000 1.161 207 S CA -0.875 57.304 58.200 -0.034 0.000 0.817 207 S CB 1.654 64.819 63.200 -0.058 0.000 1.131 207 S HN -0.116 nan 8.310 nan 0.000 0.467 208 E N -0.107 120.050 120.200 -0.071 0.000 2.077 208 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 208 E C 1.577 178.069 176.600 -0.180 0.000 0.989 208 E CA 1.404 57.750 56.400 -0.089 0.000 0.800 208 E CB -0.262 29.411 29.700 -0.045 0.000 0.746 208 E HN 0.567 nan 8.360 nan 0.000 0.452 209 I N 1.458 121.884 120.570 -0.240 0.000 2.353 209 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 209 I C 1.800 177.553 176.117 -0.606 0.000 1.119 209 I CA 1.486 62.505 61.300 -0.468 0.000 1.417 209 I CB -0.080 37.646 38.000 -0.456 0.000 1.078 209 I HN -0.047 nan 8.210 nan 0.000 0.421 210 D N -0.638 119.547 120.400 -0.358 0.000 2.144 210 D HA -0.255 4.385 4.640 -0.000 0.000 0.200 210 D C 2.150 178.338 176.300 -0.186 0.000 0.978 210 D CA 1.086 54.941 54.000 -0.242 0.000 0.833 210 D CB -0.034 40.688 40.800 -0.129 0.000 0.961 210 D HN 0.342 nan 8.370 nan 0.000 0.470 211 Q N 0.048 119.747 119.800 -0.168 0.000 2.050 211 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 211 Q C 2.200 178.037 176.000 -0.271 0.000 0.980 211 Q CA 1.279 56.991 55.803 -0.152 0.000 0.840 211 Q CB -0.474 28.215 28.738 -0.083 0.000 0.898 211 Q HN 0.393 nan 8.270 nan 0.000 0.424 212 L N -0.676 120.335 121.223 -0.354 0.000 2.012 212 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 212 L C 2.127 178.585 176.870 -0.687 0.000 1.073 212 L CA 1.212 55.696 54.840 -0.593 0.000 0.748 212 L CB -0.445 41.204 42.059 -0.684 0.000 0.891 212 L HN 0.296 nan 8.230 nan 0.000 0.431 213 F N 0.165 119.738 119.950 -0.629 0.000 2.146 213 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 213 F C 2.718 178.272 175.800 -0.411 0.000 1.096 213 F CA 1.026 58.783 58.000 -0.405 0.000 1.275 213 F CB -0.843 38.073 39.000 -0.140 0.000 1.008 213 F HN -0.002 nan 8.300 nan 0.000 0.480 214 R N 0.112 120.519 120.500 -0.154 0.000 2.091 214 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 214 R C 2.247 178.455 176.300 -0.152 0.000 1.136 214 R CA 1.661 57.680 56.100 -0.135 0.000 0.959 214 R CB -0.637 29.639 30.300 -0.040 0.000 0.856 214 R HN 0.275 nan 8.270 nan 0.000 0.437 215 I N 0.090 120.389 120.570 -0.452 0.000 2.142 215 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 215 I C 1.937 178.142 176.117 0.146 0.000 1.078 215 I CA 1.262 62.219 61.300 -0.571 0.000 1.343 215 I CB -0.361 37.325 38.000 -0.522 0.000 1.046 215 I HN 0.027 nan 8.210 nan 0.000 0.405 216 F N 1.240 121.240 119.950 0.083 0.000 2.126 216 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 216 F C 2.667 178.536 175.800 0.115 0.000 1.096 216 F CA 1.277 59.416 58.000 0.231 0.000 1.255 216 F CB -1.247 37.950 39.000 0.327 0.000 0.997 216 F HN 0.027 nan 8.300 nan 0.000 0.479 217 R N -0.844 119.621 120.500 -0.058 0.000 2.148 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 217 R C 2.018 178.290 176.300 -0.046 0.000 1.103 217 R CA 1.610 57.493 56.100 -0.360 0.000 0.983 217 R CB -0.482 29.385 30.300 -0.723 0.000 0.874 217 R HN 0.219 nan 8.270 nan 0.000 0.451 218 T N 0.395 115.014 114.554 0.109 0.000 2.939 218 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 218 T C 1.467 176.311 174.700 0.240 0.000 1.041 218 T CA 0.698 62.901 62.100 0.172 0.000 1.142 218 T CB 0.251 69.300 68.868 0.301 0.000 0.874 218 T HN 0.101 nan 8.240 nan 0.000 0.452 219 L N 0.273 121.687 121.223 0.317 0.000 2.766 219 L HA 0.451 4.791 4.340 -0.000 0.000 0.242 219 L C 0.947 178.068 176.870 0.418 0.000 1.136 219 L CA -0.409 54.643 54.840 0.353 0.000 0.933 219 L CB 0.103 42.323 42.059 0.268 0.000 1.241 219 L HN 0.360 nan 8.230 nan 0.000 0.522 220 G N 0.433 109.456 108.800 0.372 0.000 2.721 220 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 220 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 220 G C -0.299 174.742 174.900 0.235 0.000 1.236 220 G CA -0.819 44.456 45.100 0.291 0.000 0.786 220 G HN -0.065 nan 8.290 nan 0.000 0.616 221 T N 4.886 119.469 114.554 0.049 0.000 2.834 221 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 221 T C -1.337 173.113 174.700 -0.418 0.000 0.966 221 T CA 0.073 61.922 62.100 -0.418 0.000 1.141 221 T CB 1.188 69.837 68.868 -0.365 0.000 0.905 221 T HN 0.641 nan 8.240 nan 0.000 0.535 222 P HA 0.266 nan 4.420 nan 0.000 0.271 222 P C -0.890 176.260 177.300 -0.250 0.000 1.218 222 P CA -0.397 62.404 63.100 -0.498 0.000 0.780 222 P CB 0.782 32.124 31.700 -0.597 0.000 0.901 223 D N 0.278 120.599 120.400 -0.130 0.000 2.687 223 D HA 0.163 4.803 4.640 -0.000 0.000 0.264 223 D C 0.856 177.110 176.300 -0.076 0.000 1.091 223 D CA -0.628 53.301 54.000 -0.117 0.000 1.123 223 D CB 0.274 41.029 40.800 -0.074 0.000 1.407 223 D HN 0.125 nan 8.370 nan 0.000 0.591 224 E N -0.495 119.648 120.200 -0.095 0.000 2.265 224 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 224 E C 1.919 178.529 176.600 0.017 0.000 0.996 224 E CA 0.561 56.925 56.400 -0.060 0.000 0.832 224 E CB -0.093 29.559 29.700 -0.080 0.000 0.756 224 E HN 0.322 nan 8.360 nan 0.000 0.491 225 V N 0.550 120.479 119.914 0.025 0.000 2.346 225 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 225 V C 2.449 178.606 176.094 0.105 0.000 1.037 225 V CA 1.007 63.339 62.300 0.053 0.000 1.029 225 V CB -0.280 31.563 31.823 0.034 0.000 0.663 225 V HN 0.060 nan 8.190 nan 0.000 0.454 226 V N -1.748 118.236 119.914 0.117 0.000 2.626 226 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 226 V C 0.687 176.975 176.094 0.324 0.000 1.067 226 V CA 1.259 63.669 62.300 0.182 0.000 1.081 226 V CB -0.097 31.804 31.823 0.130 0.000 0.686 226 V HN 0.748 nan 8.190 nan 0.000 0.468 227 W N 1.937 123.263 121.300 0.044 0.000 2.113 227 W HA 0.375 5.035 4.660 0.000 0.000 0.290 227 W C -3.079 173.437 176.519 -0.006 0.000 1.033 227 W CA -3.156 54.222 57.345 0.055 0.000 1.156 227 W CB 0.529 30.015 29.460 0.042 0.000 1.109 227 W HN 0.006 nan 8.180 nan 0.000 0.290 228 P HA 0.211 nan 4.420 nan 0.000 0.260 228 P C 0.980 178.264 177.300 -0.028 0.000 1.185 228 P CA 2.309 65.455 63.100 0.077 0.000 0.763 228 P CB 0.634 32.390 31.700 0.094 0.000 0.776 229 G N 2.013 110.717 108.800 -0.160 0.000 2.213 229 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.226 229 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.226 229 G C 0.849 175.469 174.900 -0.467 0.000 0.992 229 G CA 0.138 45.090 45.100 -0.247 0.000 0.632 229 G HN 0.361 nan 8.290 nan 0.000 0.511 230 V N 0.704 120.183 119.914 -0.725 0.000 2.278 230 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 230 V C 3.041 178.584 176.094 -0.918 0.000 1.062 230 V CA 3.336 65.054 62.300 -0.970 0.000 1.038 230 V CB -1.958 29.302 31.823 -0.938 0.000 0.646 230 V HN 1.171 nan 8.190 nan 0.000 0.447 231 T N -2.653 111.354 114.554 -0.913 0.000 3.155 231 T HA -0.025 4.325 4.350 -0.000 0.000 0.264 231 T C 1.445 175.893 174.700 -0.420 0.000 1.160 231 T CA 1.300 62.795 62.100 -1.009 0.000 1.075 231 T CB -0.311 68.197 68.868 -0.600 0.000 0.921 231 T HN 0.474 nan 8.240 nan 0.000 0.533 232 S N 0.353 115.853 115.700 -0.334 0.000 2.539 232 S HA 0.430 4.900 4.470 -0.000 0.000 0.221 232 S C 0.448 174.970 174.600 -0.130 0.000 0.987 232 S CA -0.466 57.629 58.200 -0.175 0.000 0.929 232 S CB -0.146 62.965 63.200 -0.149 0.000 0.832 232 S HN 0.513 nan 8.310 nan 0.000 0.492 233 M N 2.055 121.566 119.600 -0.147 0.000 2.233 233 M HA 0.201 4.681 4.480 -0.000 0.000 0.350 233 M C -1.700 174.599 176.300 -0.001 0.000 1.176 233 M CA -2.075 53.178 55.300 -0.080 0.000 1.150 233 M CB 0.408 32.942 32.600 -0.111 0.000 1.530 233 M HN -0.133 nan 8.290 nan 0.000 0.459 234 P HA -0.219 nan 4.420 nan 0.000 0.217 234 P C 0.101 177.403 177.300 0.003 0.000 1.162 234 P CA 1.523 64.609 63.100 -0.024 0.000 0.901 234 P CB 0.116 31.785 31.700 -0.052 0.000 0.793 235 D N -3.295 117.131 120.400 0.043 0.000 2.358 235 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 235 D C 0.232 176.613 176.300 0.135 0.000 1.123 235 D CA -0.154 53.892 54.000 0.075 0.000 0.833 235 D CB -0.624 40.234 40.800 0.097 0.000 0.946 235 D HN 0.255 nan 8.370 nan 0.000 0.505 236 Y N 1.753 122.047 120.300 -0.011 0.000 2.359 236 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 236 Y C -0.032 175.618 175.900 -0.415 0.000 1.143 236 Y CA 0.007 58.044 58.100 -0.105 0.000 1.318 236 Y CB 0.547 38.943 38.460 -0.106 0.000 1.234 236 Y HN -0.365 nan 8.280 nan 0.000 0.522 237 K N 8.030 127.306 120.400 -1.874 0.000 2.463 237 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 237 K C -2.056 173.711 176.600 -1.388 0.000 0.942 237 K CA -1.946 53.531 56.287 -1.350 0.000 0.814 237 K CB 1.801 33.644 32.500 -1.095 0.000 1.122 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.176 nan 4.420 nan 0.000 0.226 238 P C 0.432 177.583 177.300 -0.248 0.000 1.146 238 P CA 1.068 64.019 63.100 -0.248 0.000 0.773 238 P CB 0.169 31.831 31.700 -0.064 0.000 0.772 239 S N -2.310 113.210 115.700 -0.300 0.000 2.562 239 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 239 S C 0.679 175.258 174.600 -0.035 0.000 0.975 239 S CA -0.394 57.721 58.200 -0.142 0.000 0.918 239 S CB -1.009 62.137 63.200 -0.090 0.000 0.772 239 S HN -0.150 nan 8.310 nan 0.000 0.531 240 F N 3.916 123.765 119.950 -0.168 0.000 2.623 240 F HA 0.243 4.770 4.527 -0.000 0.000 0.386 240 F C -2.102 173.471 175.800 -0.379 0.000 1.068 240 F CA -2.537 55.362 58.000 -0.169 0.000 1.265 240 F CB -0.886 38.057 39.000 -0.095 0.000 1.026 240 F HN 0.066 nan 8.300 nan 0.000 0.568 241 P HA 0.007 nan 4.420 nan 0.000 0.265 241 P C -0.598 176.181 177.300 -0.868 0.000 1.193 241 P CA 0.017 62.575 63.100 -0.904 0.000 0.765 241 P CB 0.369 31.052 31.700 -1.695 0.000 0.823 242 K N 3.415 123.459 120.400 -0.593 0.000 2.244 242 K HA 0.179 4.499 4.320 -0.000 0.000 0.263 242 K C -0.461 175.963 176.600 -0.294 0.000 1.103 242 K CA -0.204 55.878 56.287 -0.342 0.000 0.966 242 K CB 0.532 32.918 32.500 -0.190 0.000 1.429 242 K HN 0.499 nan 8.250 nan 0.000 0.434 243 W N 1.145 122.409 121.300 -0.059 0.000 2.376 243 W HA 0.346 5.006 4.660 -0.000 0.000 0.322 243 W C 0.499 177.020 176.519 0.005 0.000 1.160 243 W CA -1.034 56.301 57.345 -0.017 0.000 1.218 243 W CB 1.113 30.580 29.460 0.010 0.000 1.205 243 W HN 0.441 nan 8.180 nan 0.000 0.559 244 A N 3.269 126.242 122.820 0.256 0.000 2.304 244 A HA 0.422 4.742 4.320 -0.000 0.000 0.271 244 A C 0.229 177.917 177.584 0.174 0.000 1.091 244 A CA -0.594 51.540 52.037 0.162 0.000 0.812 244 A CB 0.385 19.454 19.000 0.114 0.000 1.056 244 A HN 0.671 nan 8.150 nan 0.000 0.489 245 R N 1.176 121.762 120.500 0.143 0.000 2.389 245 R HA 0.143 4.483 4.340 -0.000 0.000 0.295 245 R C -0.286 176.092 176.300 0.129 0.000 1.075 245 R CA -0.006 56.187 56.100 0.154 0.000 1.005 245 R CB 0.257 30.637 30.300 0.133 0.000 0.987 245 R HN 0.836 nan 8.270 nan 0.000 0.452 246 Q N 2.594 122.481 119.800 0.145 0.000 2.304 246 Q HA 0.020 4.360 4.340 -0.000 0.000 0.260 246 Q C -0.770 175.337 176.000 0.177 0.000 0.965 246 Q CA -0.197 55.680 55.803 0.123 0.000 0.898 246 Q CB 0.978 29.764 28.738 0.081 0.000 1.196 246 Q HN 0.536 nan 8.270 nan 0.000 0.402 247 D N 2.636 123.110 120.400 0.124 0.000 2.425 247 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 247 D C 0.438 176.871 176.300 0.222 0.000 1.147 247 D CA 0.492 54.574 54.000 0.136 0.000 0.879 247 D CB 0.515 41.355 40.800 0.067 0.000 1.179 247 D HN 0.588 nan 8.370 nan 0.000 0.456 248 F N 0.808 120.724 119.950 -0.057 0.000 2.494 248 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 248 F C 2.377 178.120 175.800 -0.094 0.000 1.106 248 F CA 0.183 58.129 58.000 -0.090 0.000 1.452 248 F CB 0.245 39.182 39.000 -0.105 0.000 1.085 248 F HN 0.256 nan 8.300 nan 0.000 0.569 249 S N -0.195 115.564 115.700 0.099 0.000 2.423 249 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 249 S C 1.767 176.354 174.600 -0.022 0.000 1.014 249 S CA 1.130 59.342 58.200 0.021 0.000 0.965 249 S CB -0.115 63.099 63.200 0.024 0.000 0.785 249 S HN 0.333 nan 8.310 nan 0.000 0.495 250 K N 1.368 121.756 120.400 -0.020 0.000 2.128 250 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 250 K C 1.829 178.359 176.600 -0.115 0.000 1.050 250 K CA 0.564 56.818 56.287 -0.054 0.000 0.966 250 K CB -0.288 32.194 32.500 -0.031 0.000 0.759 250 K HN 0.085 nan 8.250 nan 0.000 0.454 251 V N 0.088 119.911 119.914 -0.151 0.000 2.255 251 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 251 V C 1.165 177.041 176.094 -0.364 0.000 1.051 251 V CA 1.491 63.609 62.300 -0.303 0.000 1.018 251 V CB 0.093 31.607 31.823 -0.516 0.000 0.641 251 V HN 0.210 nan 8.190 nan 0.000 0.445 252 V N 1.233 120.938 119.914 -0.348 0.000 2.464 252 V HA 0.303 4.423 4.120 -0.000 0.000 0.255 252 V C -1.721 174.247 176.094 -0.210 0.000 0.946 252 V CA -1.023 61.072 62.300 -0.342 0.000 0.988 252 V CB 1.170 32.687 31.823 -0.509 0.000 1.210 252 V HN 0.348 nan 8.190 nan 0.000 0.523 253 P HA -0.081 nan 4.420 nan 0.000 0.215 253 P C -1.383 175.871 177.300 -0.077 0.000 1.157 253 P CA 1.534 64.576 63.100 -0.096 0.000 0.874 253 P CB -0.693 30.956 31.700 -0.085 0.000 0.790 254 P HA 0.003 nan 4.420 nan 0.000 0.239 254 P C -0.041 177.238 177.300 -0.034 0.000 1.184 254 P CA 0.511 63.579 63.100 -0.054 0.000 0.760 254 P CB -0.155 31.511 31.700 -0.056 0.000 0.884 255 L N 1.078 122.268 121.223 -0.055 0.000 2.322 255 L HA 0.298 4.638 4.340 -0.000 0.000 0.279 255 L C 0.235 177.115 176.870 0.018 0.000 1.036 255 L CA -1.050 53.772 54.840 -0.031 0.000 0.807 255 L CB 0.838 42.814 42.059 -0.139 0.000 1.226 255 L HN -0.133 nan 8.230 nan 0.000 0.433 256 D N 1.372 121.819 120.400 0.078 0.000 2.411 256 D HA 0.036 4.676 4.640 -0.000 0.000 0.251 256 D C 0.736 177.089 176.300 0.088 0.000 1.201 256 D CA -0.272 53.780 54.000 0.087 0.000 0.996 256 D CB 0.362 41.231 40.800 0.115 0.000 1.101 256 D HN 0.650 nan 8.370 nan 0.000 0.504 257 E N -0.763 119.485 120.200 0.081 0.000 2.130 257 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 257 E C 0.830 177.497 176.600 0.111 0.000 0.998 257 E CA 1.342 57.787 56.400 0.075 0.000 0.806 257 E CB 0.077 29.812 29.700 0.058 0.000 0.738 257 E HN 0.411 nan 8.360 nan 0.000 0.459 258 D N -0.860 119.642 120.400 0.170 0.000 2.183 258 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 258 D C 1.763 178.186 176.300 0.205 0.000 0.969 258 D CA 1.094 55.265 54.000 0.286 0.000 0.842 258 D CB -0.437 40.566 40.800 0.338 0.000 0.957 258 D HN 0.331 nan 8.370 nan 0.000 0.484 259 G N 0.727 109.593 108.800 0.110 0.000 2.402 259 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 259 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 259 G C 1.731 176.547 174.900 -0.139 0.000 1.162 259 G CA 0.238 45.213 45.100 -0.209 0.000 0.777 259 G HN 0.219 nan 8.290 nan 0.000 0.539 260 R N 0.214 120.705 120.500 -0.016 0.000 2.092 260 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 260 R C 2.867 179.184 176.300 0.028 0.000 1.119 260 R CA 1.132 57.280 56.100 0.081 0.000 0.970 260 R CB -0.449 29.922 30.300 0.118 0.000 0.864 260 R HN 0.374 nan 8.270 nan 0.000 0.440 261 S N 1.104 116.810 115.700 0.010 0.000 2.353 261 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 261 S C 1.870 176.409 174.600 -0.101 0.000 1.035 261 S CA 1.169 59.384 58.200 0.025 0.000 1.025 261 S CB -0.166 63.176 63.200 0.237 0.000 0.902 261 S HN 0.201 nan 8.310 nan 0.000 0.440 262 L N 1.408 122.407 121.223 -0.373 0.000 2.027 262 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 262 L C 2.174 178.969 176.870 -0.126 0.000 1.074 262 L CA 1.702 56.236 54.840 -0.510 0.000 0.745 262 L CB -0.993 40.596 42.059 -0.784 0.000 0.898 262 L HN 0.450 nan 8.230 nan 0.000 0.433 263 L N -0.517 120.714 121.223 0.013 0.000 2.012 263 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 263 L C 2.751 179.693 176.870 0.120 0.000 1.073 263 L CA 2.281 57.176 54.840 0.092 0.000 0.748 263 L CB -0.988 41.030 42.059 -0.070 0.000 0.891 263 L HN 0.597 nan 8.230 nan 0.000 0.431 264 S N -1.614 114.170 115.700 0.139 0.000 2.402 264 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 264 S C 1.894 176.494 174.600 0.001 0.000 1.021 264 S CA 1.160 59.364 58.200 0.007 0.000 0.974 264 S CB -0.628 62.359 63.200 -0.354 0.000 0.800 264 S HN 0.689 nan 8.310 nan 0.000 0.484 265 Q N 0.272 120.086 119.800 0.024 0.000 2.167 265 Q HA 0.134 4.473 4.340 -0.000 0.000 0.202 265 Q C 2.116 178.169 176.000 0.089 0.000 0.970 265 Q CA 1.417 57.271 55.803 0.085 0.000 0.855 265 Q CB -0.322 28.459 28.738 0.072 0.000 0.911 265 Q HN 0.643 nan 8.270 nan 0.000 0.438 266 M N -0.359 119.265 119.600 0.040 0.000 2.492 266 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 266 M C 0.955 177.227 176.300 -0.047 0.000 1.090 266 M CA 0.883 56.198 55.300 0.025 0.000 1.110 266 M CB 0.480 33.087 32.600 0.010 0.000 1.407 266 M HN 0.117 nan 8.290 nan 0.000 0.470 267 L N -1.376 119.791 121.223 -0.093 0.000 3.066 267 L HA 0.214 4.554 4.340 -0.000 0.000 0.265 267 L C 0.098 176.959 176.870 -0.015 0.000 1.232 267 L CA -0.347 54.311 54.840 -0.303 0.000 1.031 267 L CB -0.339 41.489 42.059 -0.385 0.000 1.379 267 L HN 0.182 nan 8.230 nan 0.000 0.563 268 H N -1.153 117.931 119.070 0.023 0.000 2.886 268 H HA -0.035 4.521 4.556 -0.000 0.000 0.329 268 H C 0.801 176.142 175.328 0.021 0.000 1.044 268 H CA 0.535 56.596 56.048 0.023 0.000 1.456 268 H CB 0.682 30.456 29.762 0.020 0.000 1.464 268 H HN 0.073 nan 8.280 nan 0.000 0.573 269 Y N 1.545 121.907 120.300 0.103 0.000 2.145 269 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 269 Y C 1.472 176.810 175.900 -0.937 0.000 1.145 269 Y CA 1.214 59.134 58.100 -0.301 0.000 1.148 269 Y CB 0.177 38.525 38.460 -0.187 0.000 0.981 269 Y HN 0.658 nan 8.280 nan 0.000 0.507 270 D N 0.476 120.656 120.400 -0.366 0.000 2.346 270 D HA 0.007 4.646 4.640 -0.000 0.000 0.260 270 D C -1.932 174.212 176.300 -0.259 0.000 1.252 270 D CA -1.572 52.108 54.000 -0.533 0.000 0.895 270 D CB 1.185 41.889 40.800 -0.160 0.000 1.097 270 D HN 0.075 nan 8.370 nan 0.000 0.489 271 P HA -0.101 nan 4.420 nan 0.000 0.216 271 P C 0.760 178.051 177.300 -0.015 0.000 1.150 271 P CA 1.143 64.228 63.100 -0.026 0.000 0.837 271 P CB 0.258 31.997 31.700 0.066 0.000 0.786 272 N N -0.869 117.822 118.700 -0.015 0.000 2.309 272 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 272 N C 1.312 176.772 175.510 -0.084 0.000 1.018 272 N CA 0.607 53.645 53.050 -0.021 0.000 0.876 272 N CB -0.056 38.441 38.487 0.017 0.000 0.972 272 N HN 0.022 nan 8.380 nan 0.000 0.434 273 K N 0.872 121.149 120.400 -0.205 0.000 2.379 273 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 273 K C 0.383 176.777 176.600 -0.344 0.000 1.031 273 K CA -0.002 56.063 56.287 -0.370 0.000 1.037 273 K CB 0.117 32.184 32.500 -0.722 0.000 0.824 273 K HN 0.144 nan 8.250 nan 0.000 0.516 274 R N 1.627 122.021 120.500 -0.176 0.000 2.489 274 R HA 0.110 4.450 4.340 -0.000 0.000 0.287 274 R C 0.103 176.425 176.300 0.037 0.000 1.053 274 R CA -0.108 55.995 56.100 0.005 0.000 1.036 274 R CB 0.123 30.481 30.300 0.095 0.000 0.966 274 R HN 0.059 nan 8.270 nan 0.000 0.432 275 I N 3.803 124.417 120.570 0.073 0.000 2.845 275 I HA -0.128 4.042 4.170 -0.000 0.000 0.296 275 I C 0.346 176.526 176.117 0.105 0.000 1.216 275 I CA 0.657 62.010 61.300 0.089 0.000 1.438 275 I CB 0.627 38.689 38.000 0.104 0.000 1.342 275 I HN 0.812 nan 8.210 nan 0.000 0.577 276 S N 5.886 121.650 115.700 0.108 0.000 2.603 276 S HA 0.373 4.843 4.470 -0.000 0.000 0.268 276 S C 1.104 175.788 174.600 0.139 0.000 1.317 276 S CA -0.218 58.061 58.200 0.132 0.000 1.012 276 S CB 1.707 64.978 63.200 0.119 0.000 0.926 276 S HN 0.804 nan 8.310 nan 0.000 0.539 277 A N 1.928 124.842 122.820 0.156 0.000 1.978 277 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 277 A C 2.160 179.786 177.584 0.071 0.000 1.170 277 A CA 1.558 53.651 52.037 0.093 0.000 0.636 277 A CB -0.778 18.240 19.000 0.031 0.000 0.810 277 A HN 0.923 nan 8.150 nan 0.000 0.448 278 K N -0.431 120.023 120.400 0.090 0.000 2.057 278 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 278 K C 2.302 178.965 176.600 0.105 0.000 1.050 278 K CA 1.147 57.482 56.287 0.080 0.000 0.935 278 K CB -0.287 32.263 32.500 0.084 0.000 0.715 278 K HN 0.435 nan 8.250 nan 0.000 0.439 279 A N 1.398 124.290 122.820 0.120 0.000 1.929 279 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 279 A C 2.352 180.055 177.584 0.199 0.000 1.176 279 A CA 1.509 53.630 52.037 0.140 0.000 0.628 279 A CB -0.593 18.482 19.000 0.124 0.000 0.816 279 A HN 0.308 nan 8.150 nan 0.000 0.444 280 A N 0.218 123.160 122.820 0.203 0.000 1.892 280 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 280 A C 2.101 179.952 177.584 0.446 0.000 1.188 280 A CA 1.626 53.835 52.037 0.287 0.000 0.631 280 A CB -0.752 18.380 19.000 0.219 0.000 0.822 280 A HN 0.493 nan 8.150 nan 0.000 0.447 281 L N -1.029 120.356 121.223 0.270 0.000 2.189 281 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 281 L C 2.720 179.830 176.870 0.399 0.000 1.097 281 L CA 1.054 56.029 54.840 0.225 0.000 0.764 281 L CB -0.398 41.658 42.059 -0.004 0.000 0.900 281 L HN 0.457 nan 8.230 nan 0.000 0.436 282 A N -2.413 120.599 122.820 0.320 0.000 2.251 282 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 282 A C 0.943 178.693 177.584 0.277 0.000 1.187 282 A CA -0.125 52.069 52.037 0.263 0.000 0.823 282 A CB -0.602 18.501 19.000 0.171 0.000 0.846 282 A HN 0.315 nan 8.150 nan 0.000 0.486 283 H N 0.682 119.934 119.070 0.303 0.000 2.848 283 H HA 0.090 4.646 4.556 -0.000 0.000 0.341 283 H C -1.653 173.783 175.328 0.180 0.000 1.060 283 H CA -1.151 55.024 56.048 0.212 0.000 1.444 283 H CB 1.163 31.029 29.762 0.173 0.000 1.446 283 H HN 0.019 nan 8.280 nan 0.000 0.583 284 P HA -0.214 nan 4.420 nan 0.000 0.218 284 P C 1.387 178.740 177.300 0.088 0.000 1.146 284 P CA 1.043 64.094 63.100 -0.082 0.000 0.820 284 P CB -0.254 31.330 31.700 -0.193 0.000 0.778 285 F N -0.845 119.180 119.950 0.124 0.000 2.287 285 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 285 F C 1.329 176.979 175.800 -0.250 0.000 1.069 285 F CA 1.370 59.306 58.000 -0.106 0.000 1.372 285 F CB -0.448 38.385 39.000 -0.279 0.000 1.056 285 F HN -0.185 nan 8.300 nan 0.000 0.523 286 F N -0.168 119.809 119.950 0.047 0.000 2.695 286 F HA 0.155 4.681 4.527 -0.000 0.000 0.303 286 F C 2.213 177.893 175.800 -0.199 0.000 1.091 286 F CA 0.018 57.929 58.000 -0.147 0.000 1.300 286 F CB -1.085 37.953 39.000 0.064 0.000 1.071 286 F HN 0.059 nan 8.300 nan 0.000 0.578 287 Q N 1.013 120.824 119.800 0.017 0.000 2.248 287 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 287 Q C 0.197 176.150 176.000 -0.078 0.000 0.984 287 Q CA 2.221 58.012 55.803 -0.021 0.000 0.875 287 Q CB -0.096 28.630 28.738 -0.020 0.000 0.910 287 Q HN 0.407 nan 8.270 nan 0.000 0.433 288 D N -0.557 119.768 120.400 -0.126 0.000 2.369 288 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 288 D C -0.039 176.165 176.300 -0.161 0.000 1.077 288 D CA -0.144 53.774 54.000 -0.135 0.000 0.842 288 D CB 0.715 41.421 40.800 -0.155 0.000 0.947 288 D HN -0.026 nan 8.370 nan 0.000 0.509 289 V N 1.741 121.527 119.914 -0.213 0.000 2.555 289 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 289 V C 0.404 176.370 176.094 -0.213 0.000 1.044 289 V CA 0.287 62.428 62.300 -0.265 0.000 1.026 289 V CB 0.802 32.331 31.823 -0.490 0.000 0.981 289 V HN 0.400 nan 8.190 nan 0.000 0.480 290 T N 3.760 118.225 114.554 -0.149 0.000 2.841 290 T HA 0.508 4.858 4.350 -0.000 0.000 0.276 290 T C -0.121 174.540 174.700 -0.066 0.000 1.003 290 T CA -0.811 61.231 62.100 -0.097 0.000 0.995 290 T CB 1.700 70.528 68.868 -0.068 0.000 1.260 290 T HN 0.472 nan 8.240 nan 0.000 0.581 291 K N 2.454 122.833 120.400 -0.035 0.000 3.082 291 K HA 0.318 4.638 4.320 -0.000 0.000 0.203 291 K C -2.336 174.259 176.600 -0.009 0.000 1.177 291 K CA -1.907 54.377 56.287 -0.007 0.000 1.041 291 K CB 0.144 32.649 32.500 0.009 0.000 1.312 291 K HN 0.558 nan 8.250 nan 0.000 0.526 292 P HA 0.075 nan 4.420 nan 0.000 0.272 292 P C 0.034 177.326 177.300 -0.014 0.000 1.240 292 P CA -0.421 62.669 63.100 -0.016 0.000 0.791 292 P CB 0.976 32.662 31.700 -0.024 0.000 0.978 293 V N 3.065 122.989 119.914 0.017 0.000 2.567 293 V HA 0.257 4.377 4.120 -0.000 0.000 0.289 293 V C -1.745 174.381 176.094 0.053 0.000 1.049 293 V CA -1.577 60.733 62.300 0.016 0.000 0.969 293 V CB 0.821 32.641 31.823 -0.004 0.000 0.995 293 V HN 0.654 nan 8.190 nan 0.000 0.471 294 P HA 0.149 nan 4.420 nan 0.000 0.271 294 P C -0.839 176.593 177.300 0.220 0.000 1.218 294 P CA -0.193 62.965 63.100 0.098 0.000 0.780 294 P CB 0.431 32.040 31.700 -0.151 0.000 0.901 295 H N 2.086 121.336 119.070 0.300 0.000 2.588 295 H HA 0.335 4.891 4.556 -0.000 0.000 0.223 295 H C 0.053 175.564 175.328 0.304 0.000 1.804 295 H CA -0.420 55.766 56.048 0.230 0.000 1.269 295 H CB -1.360 28.490 29.762 0.146 0.000 1.670 295 H HN 0.286 nan 8.280 nan 0.000 0.539 296 L N 0.443 121.890 121.223 0.373 0.000 4.687 296 L HA -0.305 4.035 4.340 -0.000 0.000 0.584 296 L C 0.772 177.840 176.870 0.329 0.000 0.994 296 L CA 1.505 56.568 54.840 0.373 0.000 0.456 296 L CB -0.538 41.656 42.059 0.225 0.000 0.318 296 L HN 0.804 nan 8.230 nan 0.000 1.173 297 R N 0.000 120.761 120.500 0.436 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 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