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_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N -1.077 119.099 120.200 -0.041 0.000 2.465 2 E HA 0.292 4.644 4.350 0.003 0.000 0.191 2 E C 0.723 177.253 176.600 -0.116 0.000 1.053 2 E CA 0.400 56.765 56.400 -0.059 0.000 0.869 2 E CB -0.430 29.242 29.700 -0.046 0.000 0.977 2 E HN 0.346 nan 8.360 nan 0.000 0.483 3 N N 0.162 118.729 118.700 -0.222 0.000 2.461 3 N HA 0.073 4.815 4.740 0.003 0.000 0.188 3 N C -1.040 174.139 175.510 -0.551 0.000 1.134 3 N CA 0.274 53.088 53.050 -0.394 0.000 0.878 3 N CB 0.106 38.276 38.487 -0.528 0.000 0.972 3 N HN 0.141 nan 8.380 nan 0.000 0.456 4 F N 0.576 120.465 119.950 -0.103 0.000 2.402 4 F HA 0.325 4.853 4.527 0.003 0.000 0.355 4 F C 0.541 176.276 175.800 -0.108 0.000 1.123 4 F CA -1.137 56.797 58.000 -0.110 0.000 1.021 4 F CB 1.339 40.249 39.000 -0.151 0.000 1.160 4 F HN -0.268 nan 8.300 nan 0.000 0.451 5 Q N 3.955 123.805 119.800 0.084 0.000 2.314 5 Q HA 0.246 4.588 4.340 0.003 0.000 0.257 5 Q C -0.540 175.481 176.000 0.035 0.000 0.975 5 Q CA -0.294 55.528 55.803 0.032 0.000 0.933 5 Q CB 0.635 29.375 28.738 0.004 0.000 1.195 5 Q HN 0.450 nan 8.270 nan 0.000 0.426 6 K N 2.246 122.643 120.400 -0.005 0.000 2.448 6 K HA 0.064 4.386 4.320 0.003 0.000 0.278 6 K C 0.098 176.706 176.600 0.014 0.000 1.009 6 K CA -0.094 56.184 56.287 -0.014 0.000 0.995 6 K CB 0.825 33.279 32.500 -0.076 0.000 0.917 6 K HN 0.505 nan 8.250 nan 0.000 0.481 7 V N 1.915 121.846 119.914 0.030 0.000 3.379 7 V HA 0.014 4.136 4.120 0.003 0.000 0.249 7 V C -0.361 175.760 176.094 0.045 0.000 1.184 7 V CA 0.434 62.744 62.300 0.015 0.000 1.106 7 V CB -0.489 31.314 31.823 -0.034 0.000 0.826 7 V HN 1.026 nan 8.190 nan 0.000 0.465 8 E N -0.948 119.311 120.200 0.098 0.000 2.790 8 E HA 0.125 4.477 4.350 0.003 0.000 0.298 8 E C -0.882 175.817 176.600 0.166 0.000 1.166 8 E CA -0.762 55.706 56.400 0.114 0.000 0.924 8 E CB 0.327 30.066 29.700 0.065 0.000 1.144 8 E HN 0.068 nan 8.360 nan 0.000 0.455 9 K N 3.073 123.554 120.400 0.135 0.000 2.436 9 K HA 0.147 4.469 4.320 0.003 0.000 0.282 9 K C 0.708 177.270 176.600 -0.062 0.000 1.044 9 K CA 0.122 56.367 56.287 -0.071 0.000 1.028 9 K CB 0.239 32.661 32.500 -0.130 0.000 0.919 9 K HN 0.584 nan 8.250 nan 0.000 0.474 10 I N 1.428 121.949 120.570 -0.082 0.000 3.889 10 I HA 0.387 4.559 4.170 0.003 0.000 0.332 10 I C 0.506 176.574 176.117 -0.082 0.000 1.493 10 I CA -0.404 60.878 61.300 -0.030 0.000 1.158 10 I CB 0.096 38.136 38.000 0.066 0.000 1.117 10 I HN 0.811 nan 8.210 nan 0.000 0.411 11 G N 2.014 110.731 108.800 -0.138 0.000 2.306 11 G HA2 -0.090 3.872 3.960 0.003 0.000 0.262 11 G HA3 -0.090 3.872 3.960 0.003 0.000 0.262 11 G C -1.366 173.433 174.900 -0.168 0.000 1.263 11 G CA -0.393 44.628 45.100 -0.131 0.000 1.088 11 G HN 0.533 nan 8.290 nan 0.000 0.489 12 E N -0.397 119.722 120.200 -0.135 0.000 2.187 12 E HA 0.600 4.952 4.350 0.003 0.000 0.268 12 E C 0.312 176.839 176.600 -0.122 0.000 0.896 12 E CA -0.392 55.925 56.400 -0.137 0.000 0.766 12 E CB 1.380 31.014 29.700 -0.110 0.000 1.142 12 E HN 1.206 nan 8.360 nan 0.000 0.408 13 G N 3.604 112.322 108.800 -0.137 0.000 3.444 13 G HA2 0.305 4.267 3.960 0.003 0.000 0.315 13 G HA3 0.305 4.267 3.960 0.003 0.000 0.315 13 G C 0.730 175.595 174.900 -0.059 0.000 1.079 13 G CA 0.253 45.288 45.100 -0.109 0.000 1.500 13 G HN 0.886 nan 8.290 nan 0.000 0.518 14 T N -0.203 114.337 114.554 -0.024 0.000 13.019 14 T HA -0.531 3.821 4.350 0.003 0.000 0.419 14 T C 1.711 176.460 174.700 0.082 0.000 1.441 14 T CA 2.506 64.632 62.100 0.044 0.000 2.367 14 T CB -1.655 67.264 68.868 0.086 0.000 2.820 14 T HN 1.417 nan 8.240 nan 0.000 0.680 15 Y N 2.398 122.675 120.300 -0.039 0.000 2.442 15 Y HA 0.709 5.260 4.550 0.003 0.000 0.250 15 Y C 0.950 176.834 175.900 -0.026 0.000 1.113 15 Y CA -0.369 57.714 58.100 -0.029 0.000 1.273 15 Y CB 0.300 38.747 38.460 -0.021 0.000 1.138 15 Y HN 0.817 nan 8.280 nan 0.000 0.522 16 G N 0.550 108.946 108.800 -0.674 0.000 2.658 16 G HA2 0.530 4.492 3.960 0.003 0.000 0.292 16 G HA3 0.530 4.492 3.960 0.003 0.000 0.292 16 G C -1.707 173.015 174.900 -0.297 0.000 1.320 16 G CA -0.836 43.949 45.100 -0.524 0.000 0.933 16 G HN 0.048 nan 8.290 nan 0.000 0.476 17 V N 0.252 120.038 119.914 -0.212 0.000 2.498 17 V HA 0.424 4.546 4.120 0.003 0.000 0.279 17 V C 0.151 176.107 176.094 -0.230 0.000 1.048 17 V CA -0.666 61.493 62.300 -0.235 0.000 0.967 17 V CB 1.102 32.771 31.823 -0.257 0.000 0.988 17 V HN 0.466 nan 8.190 nan 0.000 0.473 18 V N 5.425 125.169 119.914 -0.282 0.000 2.394 18 V HA 0.474 4.596 4.120 0.003 0.000 0.282 18 V C -0.695 175.238 176.094 -0.268 0.000 1.031 18 V CA -0.572 61.637 62.300 -0.153 0.000 0.881 18 V CB 0.780 32.546 31.823 -0.096 0.000 0.982 18 V HN 0.736 nan 8.190 nan 0.000 0.451 19 Y N 2.258 122.597 120.300 0.065 0.000 2.509 19 Y HA 0.523 5.074 4.550 0.003 0.000 0.341 19 Y C 0.293 176.246 175.900 0.088 0.000 1.038 19 Y CA -0.943 57.196 58.100 0.064 0.000 1.089 19 Y CB 1.690 40.181 38.460 0.051 0.000 1.241 19 Y HN 0.456 nan 8.280 nan 0.000 0.468 20 K N 1.682 122.225 120.400 0.237 0.000 2.172 20 K HA 0.811 5.133 4.320 0.003 0.000 0.276 20 K C -1.094 175.535 176.600 0.048 0.000 1.013 20 K CA -0.259 56.093 56.287 0.108 0.000 0.913 20 K CB 0.631 33.123 32.500 -0.015 0.000 1.055 20 K HN 0.846 nan 8.250 nan 0.000 0.461 21 A N 3.733 126.546 122.820 -0.013 0.000 2.594 21 A HA 0.671 4.993 4.320 0.003 0.000 0.291 21 A C -1.514 176.088 177.584 0.030 0.000 1.105 21 A CA -1.075 50.964 52.037 0.002 0.000 0.694 21 A CB 1.310 20.279 19.000 -0.051 0.000 1.291 21 A HN 0.905 nan 8.150 nan 0.000 0.410 22 R N 0.938 121.502 120.500 0.107 0.000 2.744 22 R HA 0.531 4.873 4.340 0.003 0.000 0.279 22 R C -1.025 175.391 176.300 0.193 0.000 0.977 22 R CA -0.899 55.273 56.100 0.119 0.000 0.906 22 R CB 1.281 31.590 30.300 0.016 0.000 1.197 22 R HN 0.552 nan 8.270 nan 0.000 0.463 23 N N 2.146 120.923 118.700 0.129 0.000 2.416 23 N HA 0.003 4.745 4.740 0.003 0.000 0.265 23 N C 0.178 175.624 175.510 -0.106 0.000 1.195 23 N CA 0.179 53.170 53.050 -0.098 0.000 0.943 23 N CB 1.024 39.464 38.487 -0.079 0.000 1.115 23 N HN 0.628 nan 8.380 nan 0.000 0.481 24 K N 3.023 123.328 120.400 -0.158 0.000 2.103 24 K HA -0.104 4.218 4.320 0.003 0.000 0.207 24 K C 1.487 178.028 176.600 -0.098 0.000 1.048 24 K CA 1.185 57.407 56.287 -0.109 0.000 0.930 24 K CB 0.202 32.631 32.500 -0.118 0.000 0.716 24 K HN 0.544 nan 8.250 nan 0.000 0.444 25 L N -0.067 121.081 121.223 -0.126 0.000 2.168 25 L HA -0.067 4.275 4.340 0.003 0.000 0.203 25 L C 2.524 179.352 176.870 -0.071 0.000 1.078 25 L CA 1.296 56.078 54.840 -0.096 0.000 0.780 25 L CB -0.370 41.623 42.059 -0.110 0.000 0.939 25 L HN 0.281 nan 8.230 nan 0.000 0.451 26 T N -4.629 109.883 114.554 -0.070 0.000 3.014 26 T HA 0.249 4.601 4.350 0.003 0.000 0.250 26 T C 1.502 176.186 174.700 -0.026 0.000 1.060 26 T CA 0.553 62.628 62.100 -0.042 0.000 1.040 26 T CB 0.796 69.644 68.868 -0.034 0.000 0.971 26 T HN 0.393 nan 8.240 nan 0.000 0.497 27 G N 1.373 110.156 108.800 -0.029 0.000 2.179 27 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 27 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 27 G C -0.160 174.743 174.900 0.003 0.000 0.977 27 G CA 0.257 45.348 45.100 -0.015 0.000 0.641 27 G HN 0.816 nan 8.290 nan 0.000 0.533 28 E N 0.553 120.766 120.200 0.021 0.000 2.376 28 E HA 0.368 4.720 4.350 0.003 0.000 0.266 28 E C 0.500 177.141 176.600 0.070 0.000 1.009 28 E CA -0.350 56.080 56.400 0.051 0.000 0.902 28 E CB 0.654 30.396 29.700 0.071 0.000 0.972 28 E HN 0.167 nan 8.360 nan 0.000 0.439 29 V N 5.599 125.540 119.914 0.045 0.000 2.530 29 V HA 0.217 4.339 4.120 0.003 0.000 0.282 29 V C 0.402 176.557 176.094 0.101 0.000 1.048 29 V CA -0.306 61.990 62.300 -0.006 0.000 0.997 29 V CB 0.840 32.562 31.823 -0.167 0.000 0.987 29 V HN 0.529 nan 8.190 nan 0.000 0.477 30 V N 1.902 121.875 119.914 0.097 0.000 3.102 30 V HA 1.032 5.154 4.120 0.003 0.000 0.312 30 V C -0.126 176.115 176.094 0.244 0.000 1.135 30 V CA -0.959 61.448 62.300 0.178 0.000 1.022 30 V CB 1.992 33.863 31.823 0.079 0.000 1.056 30 V HN 1.058 nan 8.190 nan 0.000 0.436 31 A N 2.820 125.834 122.820 0.324 0.000 2.305 31 A HA 0.876 5.198 4.320 0.003 0.000 0.322 31 A C -0.670 177.063 177.584 0.248 0.000 1.187 31 A CA -0.684 51.545 52.037 0.319 0.000 0.825 31 A CB 0.632 19.808 19.000 0.293 0.000 1.164 31 A HN 0.985 nan 8.150 nan 0.000 0.498 32 L N 2.513 123.866 121.223 0.217 0.000 2.305 32 L HA 0.411 4.753 4.340 0.003 0.000 0.284 32 L C 0.149 177.222 176.870 0.338 0.000 1.013 32 L CA -0.382 54.593 54.840 0.225 0.000 0.819 32 L CB 1.769 43.898 42.059 0.116 0.000 1.227 32 L HN 0.639 nan 8.230 nan 0.000 0.417 33 K N 3.994 124.589 120.400 0.324 0.000 2.267 33 K HA 0.234 4.556 4.320 0.003 0.000 0.282 33 K C -0.302 176.341 176.600 0.071 0.000 1.078 33 K CA -0.492 55.906 56.287 0.184 0.000 0.903 33 K CB 1.211 33.827 32.500 0.193 0.000 1.111 33 K HN 0.411 nan 8.250 nan 0.000 0.475 34 K N 3.735 124.146 120.400 0.018 0.000 2.270 34 K HA 0.203 4.525 4.320 0.003 0.000 0.276 34 K C -0.492 175.935 176.600 -0.289 0.000 1.023 34 K CA -0.059 56.041 56.287 -0.311 0.000 0.955 34 K CB 0.488 32.913 32.500 -0.125 0.000 0.975 34 K HN 0.512 nan 8.250 nan 0.000 0.471 35 I N 5.964 126.331 120.570 -0.337 0.000 2.649 35 I HA 0.149 4.321 4.170 0.003 0.000 0.275 35 I C -0.358 175.668 176.117 -0.151 0.000 1.153 35 I CA -0.744 60.445 61.300 -0.184 0.000 1.069 35 I CB 1.154 39.114 38.000 -0.067 0.000 1.227 35 I HN 0.566 nan 8.210 nan 0.000 0.505 36 R N 4.938 125.363 120.500 -0.124 0.000 2.590 36 R HA 0.334 4.676 4.340 0.003 0.000 0.274 36 R C -0.134 176.156 176.300 -0.017 0.000 1.061 36 R CA -0.295 55.765 56.100 -0.067 0.000 1.081 36 R CB 0.825 31.100 30.300 -0.042 0.000 0.984 36 R HN 0.556 nan 8.270 nan 0.000 0.448 37 L N 2.393 123.619 121.223 0.005 0.000 2.783 37 L HA 0.111 4.453 4.340 0.003 0.000 0.236 37 L C -0.279 176.606 176.870 0.026 0.000 1.225 37 L CA -0.083 54.774 54.840 0.027 0.000 1.026 37 L CB -0.975 41.112 42.059 0.046 0.000 1.314 37 L HN 0.852 nan 8.230 nan 0.000 0.489 38 D N 0.209 120.620 120.400 0.018 0.000 4.056 38 D HA -0.278 4.364 4.640 0.003 0.000 0.169 38 D C 0.239 176.550 176.300 0.019 0.000 0.744 38 D CA 2.163 56.174 54.000 0.017 0.000 1.006 38 D CB -0.616 40.195 40.800 0.019 0.000 0.448 38 D HN 0.244 nan 8.370 nan 0.000 0.412 39 T N -0.005 114.560 114.554 0.019 0.000 3.395 39 T HA 0.349 4.701 4.350 0.003 0.000 0.330 39 T C -1.233 173.478 174.700 0.019 0.000 1.076 39 T CA -0.097 62.014 62.100 0.019 0.000 1.070 39 T CB 1.940 70.818 68.868 0.016 0.000 1.119 39 T HN 0.648 nan 8.240 nan 0.000 0.462 40 E N 2.583 122.795 120.200 0.020 0.000 2.273 40 E HA -0.243 4.109 4.350 0.003 0.000 0.177 40 E C -0.501 176.110 176.600 0.018 0.000 1.511 40 E CA 1.248 57.659 56.400 0.018 0.000 0.675 40 E CB -1.165 28.544 29.700 0.015 0.000 1.094 40 E HN 0.786 nan 8.360 nan 0.000 0.348 41 T N 1.181 115.748 114.554 0.021 0.000 2.435 41 T HA 0.201 4.553 4.350 0.003 0.000 0.177 41 T C 0.940 175.653 174.700 0.021 0.000 0.716 41 T CA -0.084 62.029 62.100 0.021 0.000 1.523 41 T CB -0.022 68.860 68.868 0.023 0.000 2.878 41 T HN 0.096 nan 8.240 nan 0.000 0.405 42 E N 0.755 120.969 120.200 0.024 0.000 2.498 42 E HA 0.399 4.751 4.350 0.003 0.000 0.203 42 E C 1.013 177.630 176.600 0.028 0.000 1.013 42 E CA 0.416 56.830 56.400 0.023 0.000 0.927 42 E CB 0.382 30.094 29.700 0.021 0.000 1.012 42 E HN 0.775 nan 8.360 nan 0.000 0.482 43 G N 0.580 109.400 108.800 0.033 0.000 2.527 43 G HA2 -0.287 3.675 3.960 0.003 0.000 0.227 43 G HA3 -0.287 3.675 3.960 0.003 0.000 0.227 43 G C -0.189 174.742 174.900 0.051 0.000 1.291 43 G CA -0.351 44.775 45.100 0.044 0.000 0.904 43 G HN 0.047 nan 8.290 nan 0.000 0.577 44 V N 3.101 123.053 119.914 0.063 0.000 2.529 44 V HA 0.351 4.473 4.120 0.003 0.000 0.292 44 V C -1.297 174.817 176.094 0.033 0.000 1.028 44 V CA -0.173 62.160 62.300 0.056 0.000 1.074 44 V CB 0.707 32.566 31.823 0.058 0.000 0.958 44 V HN 0.634 nan 8.190 nan 0.000 0.481 45 P HA 0.107 nan 4.420 nan 0.000 0.265 45 P C 0.932 178.211 177.300 -0.036 0.000 1.193 45 P CA 0.206 63.308 63.100 0.003 0.000 0.765 45 P CB 0.554 32.268 31.700 0.023 0.000 0.823 46 S N 1.266 116.939 115.700 -0.046 0.000 2.387 46 S HA -0.211 4.261 4.470 0.003 0.000 0.230 46 S C 1.968 176.510 174.600 -0.097 0.000 1.035 46 S CA 2.055 60.224 58.200 -0.053 0.000 1.014 46 S CB -0.882 62.292 63.200 -0.043 0.000 0.836 46 S HN 0.679 nan 8.310 nan 0.000 0.466 47 T N 1.459 115.902 114.554 -0.185 0.000 2.759 47 T HA -0.086 4.266 4.350 0.003 0.000 0.269 47 T C 1.821 176.349 174.700 -0.287 0.000 1.042 47 T CA 1.504 63.406 62.100 -0.330 0.000 1.140 47 T CB -0.401 68.085 68.868 -0.635 0.000 0.864 47 T HN 0.439 nan 8.240 nan 0.000 0.455 48 A N 0.583 123.296 122.820 -0.177 0.000 1.898 48 A HA 0.187 4.509 4.320 0.003 0.000 0.214 48 A C 2.315 179.899 177.584 0.000 0.000 1.183 48 A CA 0.927 52.970 52.037 0.010 0.000 0.622 48 A CB -0.646 18.418 19.000 0.107 0.000 0.824 48 A HN 0.592 nan 8.150 nan 0.000 0.444 49 I N -0.523 120.034 120.570 -0.022 0.000 2.118 49 I HA -0.345 3.827 4.170 0.003 0.000 0.241 49 I C 2.864 178.976 176.117 -0.007 0.000 1.070 49 I CA 1.735 63.027 61.300 -0.014 0.000 1.327 49 I CB -0.314 37.680 38.000 -0.010 0.000 1.034 49 I HN 0.342 nan 8.210 nan 0.000 0.405 50 R N 0.214 120.705 120.500 -0.016 0.000 2.066 50 R HA -0.206 4.136 4.340 0.003 0.000 0.232 50 R C 2.243 178.562 176.300 0.032 0.000 1.131 50 R CA 1.664 57.764 56.100 -0.000 0.000 0.955 50 R CB -0.367 29.923 30.300 -0.016 0.000 0.851 50 R HN 0.421 nan 8.270 nan 0.000 0.432 51 E N 1.239 121.466 120.200 0.045 0.000 2.058 51 E HA -0.203 4.149 4.350 0.003 0.000 0.194 51 E C 1.885 178.542 176.600 0.094 0.000 0.997 51 E CA 1.380 57.855 56.400 0.124 0.000 0.801 51 E CB -0.113 29.695 29.700 0.180 0.000 0.746 51 E HN 0.262 nan 8.360 nan 0.000 0.450 52 I N 1.207 121.810 120.570 0.056 0.000 2.142 52 I HA -0.290 3.882 4.170 0.003 0.000 0.240 52 I C 2.733 178.846 176.117 -0.007 0.000 1.078 52 I CA 1.537 62.843 61.300 0.010 0.000 1.343 52 I CB -0.430 37.558 38.000 -0.019 0.000 1.046 52 I HN 0.256 nan 8.210 nan 0.000 0.405 53 S N 1.141 116.840 115.700 -0.001 0.000 2.402 53 S HA -0.097 4.375 4.470 0.003 0.000 0.229 53 S C 1.957 176.552 174.600 -0.008 0.000 1.021 53 S CA 0.891 59.089 58.200 -0.004 0.000 0.974 53 S CB -0.833 62.367 63.200 0.000 0.000 0.800 53 S HN 0.384 nan 8.310 nan 0.000 0.484 54 L N 0.142 121.362 121.223 -0.005 0.000 2.044 54 L HA 0.013 4.355 4.340 0.003 0.000 0.205 54 L C 2.519 179.325 176.870 -0.106 0.000 1.075 54 L CA 0.545 55.371 54.840 -0.023 0.000 0.747 54 L CB -0.692 41.387 42.059 0.034 0.000 0.903 54 L HN 0.252 nan 8.230 nan 0.000 0.435 55 L N 0.377 121.518 121.223 -0.135 0.000 2.043 55 L HA -0.239 4.103 4.340 0.003 0.000 0.212 55 L C 2.527 179.338 176.870 -0.098 0.000 1.075 55 L CA 1.716 56.449 54.840 -0.178 0.000 0.752 55 L CB -0.976 41.037 42.059 -0.076 0.000 0.891 55 L HN 0.214 nan 8.230 nan 0.000 0.432 56 K N -0.133 120.233 120.400 -0.057 0.000 2.160 56 K HA -0.186 4.136 4.320 0.003 0.000 0.206 56 K C 1.238 177.832 176.600 -0.009 0.000 1.047 56 K CA 1.597 57.865 56.287 -0.031 0.000 0.930 56 K CB -0.055 32.433 32.500 -0.020 0.000 0.720 56 K HN 0.573 nan 8.250 nan 0.000 0.450 57 E N 0.280 120.478 120.200 -0.002 0.000 2.451 57 E HA 0.052 4.404 4.350 0.003 0.000 0.194 57 E C 0.165 176.805 176.600 0.066 0.000 1.027 57 E CA 0.018 56.444 56.400 0.044 0.000 0.914 57 E CB 0.226 29.965 29.700 0.066 0.000 1.054 57 E HN 0.216 nan 8.360 nan 0.000 0.461 58 L N 1.890 123.115 121.223 0.004 0.000 2.935 58 L HA 0.250 4.592 4.340 0.003 0.000 0.243 58 L C -0.006 176.830 176.870 -0.057 0.000 1.313 58 L CA -0.371 54.486 54.840 0.030 0.000 0.969 58 L CB 0.110 42.080 42.059 -0.148 0.000 1.320 58 L HN 0.091 nan 8.230 nan 0.000 0.511 59 N N 1.567 120.241 118.700 -0.043 0.000 2.415 59 N HA 0.134 4.876 4.740 0.003 0.000 0.246 59 N C -1.129 174.163 175.510 -0.363 0.000 1.078 59 N CA 0.004 52.970 53.050 -0.141 0.000 0.942 59 N CB 0.527 38.969 38.487 -0.074 0.000 1.140 59 N HN 0.406 nan 8.380 nan 0.000 0.501 60 H N 2.955 121.712 119.070 -0.522 0.000 3.046 60 H HA 0.311 4.868 4.556 0.003 0.000 0.363 60 H C -1.982 173.143 175.328 -0.337 0.000 1.203 60 H CA -1.212 54.439 56.048 -0.661 0.000 1.169 60 H CB 1.903 31.005 29.762 -1.099 0.000 1.851 60 H HN 0.273 nan 8.280 nan 0.000 0.546 61 P HA -0.083 nan 4.420 nan 0.000 0.223 61 P C -0.204 177.037 177.300 -0.098 0.000 1.144 61 P CA 1.215 64.136 63.100 -0.298 0.000 0.783 61 P CB 0.212 31.713 31.700 -0.332 0.000 0.771 62 N N -1.040 117.748 118.700 0.147 0.000 2.214 62 N HA 0.220 4.962 4.740 0.003 0.000 0.214 62 N C 0.023 175.586 175.510 0.088 0.000 1.132 62 N CA -0.114 53.018 53.050 0.137 0.000 0.856 62 N CB 0.238 38.811 38.487 0.143 0.000 1.020 62 N HN 0.146 nan 8.380 nan 0.000 0.509 63 I N 0.483 121.098 120.570 0.076 0.000 2.433 63 I HA 0.209 4.381 4.170 0.003 0.000 0.292 63 I C -0.024 176.111 176.117 0.031 0.000 1.001 63 I CA -1.143 60.187 61.300 0.050 0.000 1.119 63 I CB 2.156 40.145 38.000 -0.018 0.000 1.289 63 I HN -0.197 nan 8.210 nan 0.000 0.438 64 V N 6.267 126.225 119.914 0.073 0.000 2.720 64 V HA -0.087 4.035 4.120 0.003 0.000 0.307 64 V C 0.356 176.530 176.094 0.133 0.000 1.071 64 V CA 0.466 62.818 62.300 0.086 0.000 1.199 64 V CB 0.759 32.620 31.823 0.063 0.000 0.900 64 V HN 0.717 nan 8.190 nan 0.000 0.494 65 K N 5.596 126.083 120.400 0.145 0.000 2.248 65 K HA 0.411 4.733 4.320 0.003 0.000 0.281 65 K C -0.744 175.945 176.600 0.147 0.000 1.054 65 K CA -0.590 55.758 56.287 0.102 0.000 0.903 65 K CB 1.058 33.587 32.500 0.048 0.000 1.077 65 K HN 0.623 nan 8.250 nan 0.000 0.474 66 L N 6.558 127.794 121.223 0.021 0.000 2.278 66 L HA 0.201 4.543 4.340 0.003 0.000 0.287 66 L C 0.040 176.826 176.870 -0.140 0.000 1.072 66 L CA 0.358 55.078 54.840 -0.200 0.000 0.819 66 L CB 0.578 42.497 42.059 -0.232 0.000 1.176 66 L HN 0.878 nan 8.230 nan 0.000 0.435 67 L N 2.955 124.087 121.223 -0.152 0.000 2.298 67 L HA 0.322 4.664 4.340 0.003 0.000 0.209 67 L C 0.037 176.872 176.870 -0.059 0.000 1.084 67 L CA 0.313 55.117 54.840 -0.060 0.000 0.816 67 L CB -0.008 42.052 42.059 0.002 0.000 0.967 67 L HN 0.632 nan 8.230 nan 0.000 0.460 68 D N -2.031 118.301 120.400 -0.113 0.000 2.683 68 D HA 0.351 4.993 4.640 0.003 0.000 0.246 68 D C -1.526 174.715 176.300 -0.098 0.000 1.238 68 D CA -0.167 53.797 54.000 -0.061 0.000 0.759 68 D CB 2.782 43.596 40.800 0.024 0.000 1.349 68 D HN -0.378 nan 8.370 nan 0.000 0.426 69 V N 2.644 122.535 119.914 -0.039 0.000 2.447 69 V HA 0.447 4.569 4.120 0.003 0.000 0.292 69 V C -0.136 175.986 176.094 0.046 0.000 1.021 69 V CA -0.541 61.741 62.300 -0.030 0.000 0.850 69 V CB 1.418 33.206 31.823 -0.059 0.000 1.005 69 V HN 0.433 nan 8.190 nan 0.000 0.426 70 I N 4.460 125.086 120.570 0.094 0.000 2.307 70 I HA 0.334 4.506 4.170 0.003 0.000 0.287 70 I C 0.185 176.431 176.117 0.215 0.000 1.054 70 I CA -0.171 61.223 61.300 0.155 0.000 1.218 70 I CB 0.438 38.533 38.000 0.159 0.000 1.398 70 I HN 0.647 nan 8.210 nan 0.000 0.475 71 H N 5.717 124.836 119.070 0.082 0.000 2.702 71 H HA 0.209 4.767 4.556 0.003 0.000 0.252 71 H C 0.436 175.801 175.328 0.063 0.000 1.493 71 H CA -0.613 55.474 56.048 0.065 0.000 1.273 71 H CB 0.537 30.325 29.762 0.043 0.000 1.537 71 H HN 0.646 nan 8.280 nan 0.000 0.547 72 T N 0.112 114.814 114.554 0.247 0.000 2.847 72 T HA 0.014 4.366 4.350 0.003 0.000 0.279 72 T C 1.387 176.152 174.700 0.109 0.000 0.984 72 T CA -0.361 61.820 62.100 0.136 0.000 0.988 72 T CB 1.548 70.493 68.868 0.129 0.000 1.040 72 T HN 0.807 nan 8.240 nan 0.000 0.528 73 E N 0.824 121.050 120.200 0.043 0.000 2.170 73 E HA -0.094 4.258 4.350 0.003 0.000 0.191 73 E C 1.600 178.229 176.600 0.048 0.000 0.981 73 E CA 1.060 57.476 56.400 0.027 0.000 0.830 73 E CB -0.473 29.225 29.700 -0.003 0.000 0.775 73 E HN 0.883 nan 8.360 nan 0.000 0.470 74 N N 0.225 118.955 118.700 0.051 0.000 2.216 74 N HA -0.050 4.692 4.740 0.003 0.000 0.183 74 N C 0.277 175.815 175.510 0.046 0.000 1.017 74 N CA 0.634 53.712 53.050 0.047 0.000 0.861 74 N CB 0.050 38.564 38.487 0.045 0.000 0.986 74 N HN -0.068 nan 8.380 nan 0.000 0.428 75 K N -0.681 119.759 120.400 0.065 0.000 2.509 75 K HA 0.490 4.812 4.320 0.003 0.000 0.266 75 K C -2.074 174.551 176.600 0.042 0.000 0.987 75 K CA -0.905 55.391 56.287 0.016 0.000 0.868 75 K CB 2.567 35.065 32.500 -0.004 0.000 1.421 75 K HN -0.067 nan 8.250 nan 0.000 0.444 76 L N 2.075 123.241 121.223 -0.096 0.000 2.441 76 L HA 0.453 4.795 4.340 0.003 0.000 0.270 76 L C -1.992 174.764 176.870 -0.191 0.000 0.973 76 L CA -0.257 54.547 54.840 -0.060 0.000 0.842 76 L CB 1.011 43.027 42.059 -0.072 0.000 1.239 76 L HN 0.521 nan 8.230 nan 0.000 0.406 77 Y N 4.998 125.293 120.300 -0.010 0.000 2.352 77 Y HA 0.644 5.196 4.550 0.003 0.000 0.339 77 Y C -0.347 175.513 175.900 -0.067 0.000 0.992 77 Y CA -0.757 57.326 58.100 -0.029 0.000 1.100 77 Y CB 1.732 40.161 38.460 -0.052 0.000 1.192 77 Y HN 0.384 nan 8.280 nan 0.000 0.458 78 L N 4.000 125.268 121.223 0.076 0.000 2.295 78 L HA 0.686 5.028 4.340 0.003 0.000 0.285 78 L C -0.815 175.945 176.870 -0.182 0.000 1.035 78 L CA -1.194 53.577 54.840 -0.115 0.000 0.806 78 L CB 1.038 42.993 42.059 -0.174 0.000 1.214 78 L HN 0.263 nan 8.230 nan 0.000 0.426 79 V N 3.056 122.780 119.914 -0.316 0.000 2.398 79 V HA 0.472 4.594 4.120 0.003 0.000 0.286 79 V C -0.326 175.554 176.094 -0.358 0.000 1.026 79 V CA -0.209 61.947 62.300 -0.239 0.000 0.868 79 V CB 1.248 32.970 31.823 -0.167 0.000 0.982 79 V HN 0.441 nan 8.190 nan 0.000 0.443 80 F N 1.818 121.780 119.950 0.020 0.000 2.579 80 F HA 0.468 4.997 4.527 0.003 0.000 0.324 80 F C 0.704 176.543 175.800 0.064 0.000 1.058 80 F CA -0.984 57.039 58.000 0.039 0.000 0.944 80 F CB 1.493 40.516 39.000 0.038 0.000 1.245 80 F HN 0.657 nan 8.300 nan 0.000 0.477 81 E N 1.238 121.597 120.200 0.264 0.000 2.437 81 E HA 0.013 4.365 4.350 0.003 0.000 0.263 81 E C -1.223 175.512 176.600 0.225 0.000 1.030 81 E CA -0.235 56.287 56.400 0.203 0.000 0.934 81 E CB 0.699 30.478 29.700 0.132 0.000 0.943 81 E HN 0.472 nan 8.360 nan 0.000 0.444 82 F N 3.006 123.007 119.950 0.085 0.000 2.385 82 F HA 0.463 4.992 4.527 0.003 0.000 0.336 82 F C -1.179 174.650 175.800 0.049 0.000 1.100 82 F CA -0.697 57.342 58.000 0.066 0.000 1.116 82 F CB 0.720 39.759 39.000 0.065 0.000 1.166 82 F HN 0.408 nan 8.300 nan 0.000 0.511 83 L N 5.452 126.129 121.223 -0.909 0.000 2.388 83 L HA 0.248 4.590 4.340 0.003 0.000 0.264 83 L C 1.120 177.493 176.870 -0.829 0.000 0.998 83 L CA -0.589 53.907 54.840 -0.573 0.000 0.817 83 L CB 1.752 43.627 42.059 -0.307 0.000 1.338 83 L HN 0.700 nan 8.230 nan 0.000 0.414 84 H N 1.869 120.707 119.070 -0.387 0.000 2.353 84 H HA -0.025 4.533 4.556 0.003 0.000 0.300 84 H C -0.224 175.013 175.328 -0.152 0.000 1.090 84 H CA 1.683 57.640 56.048 -0.152 0.000 1.327 84 H CB 0.740 30.501 29.762 -0.002 0.000 1.383 84 H HN 0.703 nan 8.280 nan 0.000 0.508 85 Q N 0.773 120.341 119.800 -0.386 0.000 2.738 85 Q HA 0.219 4.561 4.340 0.003 0.000 0.301 85 Q C -1.795 174.069 176.000 -0.227 0.000 0.901 85 Q CA -0.850 54.748 55.803 -0.341 0.000 0.756 85 Q CB 1.602 30.107 28.738 -0.389 0.000 1.463 85 Q HN 0.240 nan 8.270 nan 0.000 0.432 86 D N 0.015 120.316 120.400 -0.165 0.000 2.332 86 D HA 0.245 4.887 4.640 0.003 0.000 0.252 86 D C 0.553 176.822 176.300 -0.052 0.000 1.050 86 D CA -0.850 53.071 54.000 -0.131 0.000 0.970 86 D CB 1.085 41.810 40.800 -0.125 0.000 1.141 86 D HN 0.512 nan 8.370 nan 0.000 0.485 87 L N 0.158 121.351 121.223 -0.050 0.000 2.291 87 L HA 0.006 4.348 4.340 0.003 0.000 0.214 87 L C 1.928 178.863 176.870 0.108 0.000 1.120 87 L CA 1.531 56.407 54.840 0.060 0.000 0.799 87 L CB -0.577 41.474 42.059 -0.012 0.000 0.925 87 L HN 0.586 nan 8.230 nan 0.000 0.446 88 K N -0.610 119.811 120.400 0.034 0.000 2.057 88 K HA -0.189 4.133 4.320 0.003 0.000 0.206 88 K C 2.169 178.799 176.600 0.050 0.000 1.050 88 K CA 0.964 57.274 56.287 0.039 0.000 0.935 88 K CB -0.013 32.488 32.500 0.002 0.000 0.715 88 K HN 0.162 nan 8.250 nan 0.000 0.439 89 K N 0.318 120.746 120.400 0.046 0.000 2.057 89 K HA -0.133 4.189 4.320 0.003 0.000 0.206 89 K C 2.054 178.721 176.600 0.111 0.000 1.050 89 K CA 0.988 57.304 56.287 0.048 0.000 0.935 89 K CB -0.327 32.180 32.500 0.011 0.000 0.715 89 K HN 0.107 nan 8.250 nan 0.000 0.439 90 F N 1.681 121.633 119.950 0.003 0.000 2.102 90 F HA -0.151 4.378 4.527 0.004 0.000 0.298 90 F C 2.212 178.050 175.800 0.063 0.000 1.105 90 F CA 1.469 59.499 58.000 0.050 0.000 1.239 90 F CB -0.341 38.711 39.000 0.086 0.000 0.991 90 F HN -0.061 nan 8.300 nan 0.000 0.474 91 M N 0.002 119.584 119.600 -0.029 0.000 2.080 91 M HA -0.257 4.225 4.480 0.003 0.000 0.260 91 M C 1.824 178.062 176.300 -0.103 0.000 1.068 91 M CA 1.996 57.231 55.300 -0.108 0.000 1.109 91 M CB -0.701 31.909 32.600 0.018 0.000 1.342 91 M HN 0.051 nan 8.290 nan 0.000 0.405 92 D N 0.554 120.931 120.400 -0.038 0.000 2.123 92 D HA -0.121 4.521 4.640 0.003 0.000 0.196 92 D C 1.945 178.214 176.300 -0.052 0.000 0.992 92 D CA 1.740 55.724 54.000 -0.028 0.000 0.833 92 D CB -0.240 40.560 40.800 0.001 0.000 0.954 92 D HN 0.374 nan 8.370 nan 0.000 0.455 93 A N 0.030 122.812 122.820 -0.064 0.000 2.067 93 A HA -0.061 4.261 4.320 0.003 0.000 0.219 93 A C 2.073 179.587 177.584 -0.116 0.000 1.158 93 A CA 1.312 53.314 52.037 -0.058 0.000 0.661 93 A CB 0.012 19.010 19.000 -0.003 0.000 0.801 93 A HN 0.158 nan 8.150 nan 0.000 0.452 94 S N -0.887 114.685 115.700 -0.214 0.000 2.559 94 S HA 0.398 4.870 4.470 0.003 0.000 0.226 94 S C 1.698 176.205 174.600 -0.155 0.000 1.000 94 S CA 0.278 58.334 58.200 -0.240 0.000 0.948 94 S CB 0.430 63.348 63.200 -0.471 0.000 0.870 94 S HN 0.704 nan 8.310 nan 0.000 0.497 95 A N 1.480 124.232 122.820 -0.114 0.000 2.076 95 A HA 0.026 4.348 4.320 0.003 0.000 0.220 95 A C 1.888 179.432 177.584 -0.067 0.000 1.160 95 A CA 1.059 53.049 52.037 -0.080 0.000 0.653 95 A CB -0.471 18.496 19.000 -0.055 0.000 0.801 95 A HN 0.492 nan 8.150 nan 0.000 0.455 96 L N -0.985 120.199 121.223 -0.064 0.000 2.162 96 L HA -0.054 4.288 4.340 0.003 0.000 0.205 96 L C 2.665 179.502 176.870 -0.055 0.000 1.086 96 L CA 1.733 56.543 54.840 -0.051 0.000 0.778 96 L CB 0.050 42.085 42.059 -0.040 0.000 0.928 96 L HN 0.616 nan 8.230 nan 0.000 0.446 97 T N -4.188 110.327 114.554 -0.066 0.000 2.990 97 T HA 0.398 4.750 4.350 0.003 0.000 0.250 97 T C 0.876 175.535 174.700 -0.067 0.000 1.041 97 T CA 0.239 62.301 62.100 -0.063 0.000 1.010 97 T CB 0.535 69.365 68.868 -0.064 0.000 1.003 97 T HN 0.351 nan 8.240 nan 0.000 0.499 98 G N 1.635 110.385 108.800 -0.082 0.000 2.722 98 G HA2 -0.083 3.879 3.960 0.003 0.000 0.686 98 G HA3 -0.083 3.879 3.960 0.003 0.000 0.686 98 G C -0.569 174.283 174.900 -0.080 0.000 1.282 98 G CA -0.703 44.351 45.100 -0.077 0.000 0.817 98 G HN 0.631 nan 8.290 nan 0.000 0.605 99 I N 3.077 123.605 120.570 -0.069 0.000 2.556 99 I HA 0.167 4.339 4.170 0.003 0.000 0.284 99 I C -1.438 174.689 176.117 0.016 0.000 1.114 99 I CA -1.519 59.767 61.300 -0.023 0.000 1.418 99 I CB 0.809 38.845 38.000 0.060 0.000 1.394 99 I HN 0.249 nan 8.210 nan 0.000 0.552 100 P HA -0.021 nan 4.420 nan 0.000 0.263 100 P C 0.904 178.219 177.300 0.025 0.000 1.175 100 P CA 0.109 63.218 63.100 0.014 0.000 0.761 100 P CB 0.527 32.237 31.700 0.016 0.000 0.794 101 L N 5.043 126.282 121.223 0.026 0.000 2.021 101 L HA -0.188 4.154 4.340 0.003 0.000 0.215 101 L C -0.533 176.359 176.870 0.036 0.000 1.074 101 L CA 2.195 57.065 54.840 0.050 0.000 0.760 101 L CB -1.888 40.194 42.059 0.038 0.000 0.889 101 L HN 0.459 nan 8.230 nan 0.000 0.433 102 P HA -0.155 nan 4.420 nan 0.000 0.221 102 P C 1.671 178.948 177.300 -0.038 0.000 1.150 102 P CA 0.924 64.004 63.100 -0.033 0.000 0.800 102 P CB 0.091 31.767 31.700 -0.041 0.000 0.787 103 L N -0.675 120.512 121.223 -0.059 0.000 2.072 103 L HA -0.043 4.299 4.340 0.003 0.000 0.205 103 L C 2.220 178.975 176.870 -0.191 0.000 1.079 103 L CA 1.499 56.220 54.840 -0.198 0.000 0.752 103 L CB -1.143 40.792 42.059 -0.206 0.000 0.906 103 L HN -0.176 nan 8.230 nan 0.000 0.436 104 I N -0.248 120.341 120.570 0.032 0.000 2.194 104 I HA -0.381 3.791 4.170 0.003 0.000 0.246 104 I C 2.582 178.884 176.117 0.308 0.000 1.093 104 I CA 1.918 63.351 61.300 0.223 0.000 1.355 104 I CB -0.392 37.781 38.000 0.289 0.000 1.046 104 I HN 0.326 nan 8.210 nan 0.000 0.413 105 K N 0.289 120.842 120.400 0.254 0.000 2.031 105 K HA -0.170 4.152 4.320 0.003 0.000 0.205 105 K C 2.371 179.170 176.600 0.332 0.000 1.049 105 K CA 1.559 58.035 56.287 0.314 0.000 0.939 105 K CB -0.110 32.386 32.500 -0.006 0.000 0.717 105 K HN 0.133 nan 8.250 nan 0.000 0.438 106 S N -0.227 115.570 115.700 0.162 0.000 2.359 106 S HA -0.197 4.275 4.470 0.003 0.000 0.223 106 S C 1.973 176.764 174.600 0.318 0.000 1.039 106 S CA 1.272 59.573 58.200 0.169 0.000 1.042 106 S CB -0.464 62.756 63.200 0.033 0.000 0.915 106 S HN 0.416 nan 8.310 nan 0.000 0.439 107 Y N 0.947 121.346 120.300 0.165 0.000 2.181 107 Y HA -0.013 4.538 4.550 0.003 0.000 0.288 107 Y C 2.331 178.304 175.900 0.121 0.000 1.146 107 Y CA 0.773 58.948 58.100 0.124 0.000 1.164 107 Y CB -1.195 37.343 38.460 0.130 0.000 0.982 107 Y HN 0.324 nan 8.280 nan 0.000 0.515 108 L N -1.130 120.312 121.223 0.365 0.000 2.109 108 L HA -0.150 4.192 4.340 0.003 0.000 0.207 108 L C 2.216 179.172 176.870 0.143 0.000 1.086 108 L CA 1.255 56.238 54.840 0.238 0.000 0.760 108 L CB -1.016 41.164 42.059 0.201 0.000 0.910 108 L HN 0.095 nan 8.230 nan 0.000 0.437 109 F N 0.322 120.240 119.950 -0.052 0.000 2.126 109 F HA -0.267 4.262 4.527 0.003 0.000 0.299 109 F C 2.420 178.084 175.800 -0.226 0.000 1.096 109 F CA 2.024 59.735 58.000 -0.481 0.000 1.255 109 F CB -0.282 38.445 39.000 -0.455 0.000 0.997 109 F HN 0.241 nan 8.300 nan 0.000 0.479 110 Q N -0.118 119.655 119.800 -0.045 0.000 2.123 110 Q HA -0.125 4.217 4.340 0.003 0.000 0.199 110 Q C 2.334 178.265 176.000 -0.115 0.000 0.966 110 Q CA 1.562 57.314 55.803 -0.085 0.000 0.845 110 Q CB -0.227 28.546 28.738 0.058 0.000 0.907 110 Q HN 0.456 nan 8.270 nan 0.000 0.439 111 L N 0.288 121.463 121.223 -0.080 0.000 2.027 111 L HA -0.179 4.163 4.340 0.003 0.000 0.206 111 L C 2.225 179.008 176.870 -0.144 0.000 1.074 111 L CA 0.949 55.728 54.840 -0.100 0.000 0.745 111 L CB -0.371 41.650 42.059 -0.064 0.000 0.898 111 L HN 0.214 nan 8.230 nan 0.000 0.433 112 L N -0.750 120.372 121.223 -0.168 0.000 2.265 112 L HA -0.199 4.143 4.340 0.003 0.000 0.215 112 L C 2.637 179.357 176.870 -0.250 0.000 1.117 112 L CA 0.957 55.685 54.840 -0.187 0.000 0.782 112 L CB -0.374 41.581 42.059 -0.175 0.000 0.914 112 L HN 0.381 nan 8.230 nan 0.000 0.441 113 Q N -0.515 119.091 119.800 -0.324 0.000 2.033 113 Q HA -0.087 4.255 4.340 0.003 0.000 0.196 113 Q C 2.378 178.185 176.000 -0.322 0.000 0.970 113 Q CA 1.287 56.923 55.803 -0.277 0.000 0.828 113 Q CB -0.391 28.195 28.738 -0.254 0.000 0.895 113 Q HN 0.564 nan 8.270 nan 0.000 0.440 114 G N 1.432 110.048 108.800 -0.305 0.000 2.469 114 G HA2 -0.284 3.678 3.960 0.003 0.000 0.219 114 G HA3 -0.284 3.678 3.960 0.003 0.000 0.219 114 G C 1.389 176.140 174.900 -0.248 0.000 1.150 114 G CA 0.856 45.723 45.100 -0.389 0.000 0.763 114 G HN 0.203 nan 8.290 nan 0.000 0.561 115 L N 1.185 122.281 121.223 -0.213 0.000 2.044 115 L HA 0.261 4.603 4.340 0.003 0.000 0.205 115 L C 3.150 179.813 176.870 -0.344 0.000 1.075 115 L CA 2.009 56.682 54.840 -0.277 0.000 0.747 115 L CB -0.811 41.081 42.059 -0.279 0.000 0.903 115 L HN 0.241 nan 8.230 nan 0.000 0.435 116 A N -1.012 121.694 122.820 -0.190 0.000 1.948 116 A HA -0.307 4.015 4.320 0.003 0.000 0.220 116 A C 2.282 179.874 177.584 0.014 0.000 1.177 116 A CA 2.103 54.110 52.037 -0.051 0.000 0.636 116 A CB -1.203 17.784 19.000 -0.021 0.000 0.815 116 A HN 0.520 nan 8.150 nan 0.000 0.449 117 F N 0.339 120.163 119.950 -0.211 0.000 2.075 117 F HA -0.252 4.276 4.527 0.002 0.000 0.297 117 F C 2.635 178.404 175.800 -0.053 0.000 1.113 117 F CA 1.760 59.648 58.000 -0.187 0.000 1.218 117 F CB -0.655 38.038 39.000 -0.513 0.000 0.984 117 F HN 0.336 nan 8.300 nan 0.000 0.472 118 C N 0.169 119.522 119.300 0.089 0.000 2.376 118 C HA -0.289 4.173 4.460 0.003 0.000 0.275 118 C C 2.733 177.896 174.990 0.288 0.000 1.200 118 C CA 1.546 60.665 59.018 0.167 0.000 1.756 118 C CB -1.709 26.159 27.740 0.213 0.000 2.050 118 C HN 0.530 nan 8.230 nan 0.000 0.460 119 H N 1.233 120.426 119.070 0.205 0.000 2.387 119 H HA -0.067 4.491 4.556 0.003 0.000 0.299 119 H C 2.480 177.934 175.328 0.210 0.000 1.090 119 H CA 1.958 58.177 56.048 0.285 0.000 1.332 119 H CB -0.809 29.081 29.762 0.213 0.000 1.386 119 H HN 0.643 nan 8.280 nan 0.000 0.516 120 S N -0.095 115.730 115.700 0.209 0.000 2.562 120 S HA -0.058 4.414 4.470 0.003 0.000 0.221 120 S C 0.796 175.289 174.600 -0.177 0.000 0.975 120 S CA 0.328 58.547 58.200 0.032 0.000 0.918 120 S CB -0.225 62.972 63.200 -0.006 0.000 0.772 120 S HN 0.431 nan 8.310 nan 0.000 0.531 121 H N 1.822 120.773 119.070 -0.199 0.000 2.488 121 H HA 0.373 4.931 4.556 0.003 0.000 0.294 121 H C 0.449 175.660 175.328 -0.195 0.000 1.088 121 H CA -0.112 55.799 56.048 -0.230 0.000 1.086 121 H CB 0.026 29.601 29.762 -0.313 0.000 1.569 121 H HN 0.472 nan 8.280 nan 0.000 0.548 122 R N -1.617 118.754 120.500 -0.215 0.000 3.516 122 R HA -0.148 4.194 4.340 0.003 0.000 0.271 122 R C -1.597 174.503 176.300 -0.334 0.000 1.098 122 R CA 0.569 56.202 56.100 -0.777 0.000 0.732 122 R CB -3.251 26.525 30.300 -0.873 0.000 1.152 122 R HN 0.111 nan 8.270 nan 0.000 0.455 123 V N 1.218 121.272 119.914 0.234 0.000 2.448 123 V HA 0.459 4.581 4.120 0.003 0.000 0.295 123 V C 0.586 177.051 176.094 0.618 0.000 1.025 123 V CA -0.863 61.674 62.300 0.395 0.000 0.859 123 V CB 1.823 33.829 31.823 0.305 0.000 0.988 123 V HN 0.306 nan 8.190 nan 0.000 0.431 124 L N 4.366 125.885 121.223 0.493 0.000 2.275 124 L HA 0.427 4.769 4.340 0.003 0.000 0.288 124 L C 1.487 178.526 176.870 0.282 0.000 1.046 124 L CA -0.542 54.513 54.840 0.358 0.000 0.805 124 L CB 0.945 43.133 42.059 0.215 0.000 1.193 124 L HN 0.767 nan 8.230 nan 0.000 0.426 125 H N 5.348 124.528 119.070 0.183 0.000 2.276 125 H HA -0.066 4.492 4.556 0.003 0.000 0.301 125 H C 0.636 175.925 175.328 -0.065 0.000 1.073 125 H CA 1.815 57.830 56.048 -0.055 0.000 1.311 125 H CB 0.482 30.134 29.762 -0.184 0.000 1.379 125 H HN 0.598 nan 8.280 nan 0.000 0.494 126 R N -0.128 120.484 120.500 0.185 0.000 3.878 126 R HA -0.177 4.165 4.340 0.003 0.000 0.330 126 R C -0.679 175.674 176.300 0.088 0.000 1.186 126 R CA 0.938 57.100 56.100 0.102 0.000 0.885 126 R CB -1.806 28.529 30.300 0.057 0.000 1.377 126 R HN 0.347 nan 8.270 nan 0.000 0.523 127 D N 0.046 120.592 120.400 0.244 0.000 3.484 127 D HA 0.197 4.839 4.640 0.003 0.000 0.315 127 D C -0.665 175.662 176.300 0.044 0.000 1.516 127 D CA -0.199 53.877 54.000 0.128 0.000 0.755 127 D CB 0.346 41.166 40.800 0.034 0.000 1.306 127 D HN 0.122 nan 8.370 nan 0.000 0.615 128 L N 1.976 123.151 121.223 -0.080 0.000 2.361 128 L HA 0.351 4.693 4.340 0.003 0.000 0.278 128 L C 0.419 177.075 176.870 -0.358 0.000 1.113 128 L CA 0.377 55.039 54.840 -0.297 0.000 0.849 128 L CB 0.412 42.311 42.059 -0.267 0.000 1.155 128 L HN 0.081 nan 8.230 nan 0.000 0.452 129 K N 2.357 122.487 120.400 -0.450 0.000 2.578 129 K HA 0.373 4.695 4.320 0.003 0.000 0.269 129 K C -2.858 173.494 176.600 -0.413 0.000 0.941 129 K CA -1.543 54.302 56.287 -0.735 0.000 0.847 129 K CB 1.635 33.729 32.500 -0.676 0.000 1.397 129 K HN -0.085 nan 8.250 nan 0.000 0.422 130 P HA -0.296 nan 4.420 nan 0.000 0.218 130 P C 1.249 178.469 177.300 -0.134 0.000 1.152 130 P CA 1.558 64.569 63.100 -0.149 0.000 0.857 130 P CB 0.195 31.869 31.700 -0.043 0.000 0.787 131 Q N -1.093 118.621 119.800 -0.142 0.000 2.226 131 Q HA -0.153 4.189 4.340 0.003 0.000 0.204 131 Q C 0.948 176.865 176.000 -0.139 0.000 0.975 131 Q CA 1.233 56.961 55.803 -0.125 0.000 0.866 131 Q CB -0.283 28.383 28.738 -0.120 0.000 0.915 131 Q HN 0.186 nan 8.270 nan 0.000 0.440 132 N N -0.448 118.157 118.700 -0.159 0.000 2.270 132 N HA 0.166 4.908 4.740 0.003 0.000 0.198 132 N C -0.998 174.412 175.510 -0.166 0.000 1.117 132 N CA 0.273 53.237 53.050 -0.145 0.000 0.845 132 N CB 0.592 39.010 38.487 -0.114 0.000 0.980 132 N HN 0.161 nan 8.380 nan 0.000 0.486 133 L N 1.254 122.369 121.223 -0.179 0.000 2.319 133 L HA 0.485 4.827 4.340 0.003 0.000 0.281 133 L C -0.594 176.158 176.870 -0.197 0.000 1.005 133 L CA -0.493 54.233 54.840 -0.191 0.000 0.828 133 L CB 1.693 43.631 42.059 -0.203 0.000 1.227 133 L HN -0.242 nan 8.230 nan 0.000 0.415 134 L N 5.195 126.298 121.223 -0.199 0.000 2.317 134 L HA 0.643 4.985 4.340 0.003 0.000 0.281 134 L C -0.224 176.507 176.870 -0.232 0.000 1.024 134 L CA -0.708 54.005 54.840 -0.211 0.000 0.810 134 L CB 2.022 43.957 42.059 -0.205 0.000 1.240 134 L HN 0.553 nan 8.230 nan 0.000 0.427 135 I N 0.029 120.460 120.570 -0.233 0.000 2.646 135 I HA 0.617 4.789 4.170 0.003 0.000 0.299 135 I C -0.728 175.323 176.117 -0.111 0.000 1.036 135 I CA -0.663 60.504 61.300 -0.223 0.000 1.074 135 I CB 1.990 39.801 38.000 -0.315 0.000 1.258 135 I HN 0.589 nan 8.210 nan 0.000 0.430 136 N N 1.661 120.324 118.700 -0.063 0.000 2.471 136 N HA 0.309 5.051 4.740 0.003 0.000 0.288 136 N C 0.728 176.234 175.510 -0.007 0.000 1.220 136 N CA -0.218 52.829 53.050 -0.005 0.000 0.893 136 N CB 0.945 39.425 38.487 -0.011 0.000 1.256 136 N HN 0.771 nan 8.380 nan 0.000 0.534 137 T N -3.360 111.169 114.554 -0.041 0.000 3.025 137 T HA -0.050 4.302 4.350 0.003 0.000 0.270 137 T C 0.655 175.324 174.700 -0.053 0.000 1.126 137 T CA 0.999 63.043 62.100 -0.094 0.000 1.105 137 T CB -0.367 68.406 68.868 -0.157 0.000 0.884 137 T HN 0.621 nan 8.240 nan 0.000 0.522 138 E N 0.545 120.730 120.200 -0.026 0.000 2.479 138 E HA 0.272 4.624 4.350 0.003 0.000 0.193 138 E C 1.477 178.081 176.600 0.007 0.000 1.049 138 E CA 0.291 56.683 56.400 -0.013 0.000 0.870 138 E CB 0.104 29.799 29.700 -0.009 0.000 0.944 138 E HN 0.736 nan 8.360 nan 0.000 0.492 139 G N 1.254 110.070 108.800 0.026 0.000 2.176 139 G HA2 -0.268 3.694 3.960 0.003 0.000 0.232 139 G HA3 -0.268 3.694 3.960 0.003 0.000 0.232 139 G C 0.386 175.386 174.900 0.167 0.000 0.986 139 G CA 0.054 45.201 45.100 0.078 0.000 0.643 139 G HN 0.431 nan 8.290 nan 0.000 0.522 140 A N -0.260 122.614 122.820 0.089 0.000 2.322 140 A HA 0.825 5.147 4.320 0.003 0.000 0.269 140 A C 0.055 177.627 177.584 -0.020 0.000 1.094 140 A CA 0.255 52.326 52.037 0.058 0.000 0.807 140 A CB 0.868 19.870 19.000 0.004 0.000 1.047 140 A HN 1.345 nan 8.150 nan 0.000 0.487 141 I N 0.230 120.748 120.570 -0.086 0.000 2.686 141 I HA 0.531 4.703 4.170 0.003 0.000 0.295 141 I C -0.947 175.083 176.117 -0.144 0.000 1.114 141 I CA -0.618 60.534 61.300 -0.247 0.000 1.038 141 I CB 1.916 39.574 38.000 -0.570 0.000 1.238 141 I HN 0.710 nan 8.210 nan 0.000 0.420 142 K N 7.030 127.341 120.400 -0.148 0.000 2.422 142 K HA 0.553 4.875 4.320 0.003 0.000 0.251 142 K C -1.382 175.173 176.600 -0.076 0.000 0.933 142 K CA -0.759 55.480 56.287 -0.079 0.000 0.798 142 K CB 2.432 34.900 32.500 -0.054 0.000 1.238 142 K HN 0.485 nan 8.250 nan 0.000 0.428 143 L N 2.276 123.492 121.223 -0.012 0.000 2.416 143 L HA 0.440 4.782 4.340 0.003 0.000 0.272 143 L C 0.199 177.178 176.870 0.183 0.000 1.161 143 L CA -0.158 54.700 54.840 0.030 0.000 0.845 143 L CB 0.580 42.711 42.059 0.119 0.000 1.119 143 L HN 0.727 nan 8.230 nan 0.000 0.464 144 A N 2.210 125.098 122.820 0.113 0.000 2.532 144 A HA 0.546 4.868 4.320 0.003 0.000 0.290 144 A C -0.547 177.114 177.584 0.128 0.000 1.143 144 A CA -0.411 51.703 52.037 0.129 0.000 0.728 144 A CB 1.450 20.401 19.000 -0.082 0.000 1.317 144 A HN 0.794 nan 8.150 nan 0.000 0.414 145 D N -0.930 119.531 120.400 0.103 0.000 3.729 145 D HA -0.136 4.506 4.640 0.003 0.000 0.242 145 D C -0.883 175.309 176.300 -0.181 0.000 1.091 145 D CA 0.549 54.565 54.000 0.027 0.000 1.096 145 D CB -0.864 39.917 40.800 -0.032 0.000 0.901 145 D HN 0.432 nan 8.370 nan 0.000 0.416 146 F N 0.368 120.273 119.950 -0.074 0.000 2.663 146 F HA 0.296 4.826 4.527 0.004 0.000 0.299 146 F C 2.230 177.956 175.800 -0.123 0.000 1.143 146 F CA 0.324 58.224 58.000 -0.166 0.000 1.387 146 F CB 0.386 39.355 39.000 -0.052 0.000 1.019 146 F HN 0.334 nan 8.300 nan 0.000 0.523 147 G N -0.192 108.597 108.800 -0.018 0.000 2.422 147 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 147 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 147 G C 1.406 176.205 174.900 -0.169 0.000 1.146 147 G CA 0.638 45.672 45.100 -0.110 0.000 0.769 147 G HN 0.207 nan 8.290 nan 0.000 0.547 148 L N 0.752 121.871 121.223 -0.172 0.000 2.640 148 L HA 0.499 4.841 4.340 0.003 0.000 0.230 148 L C 1.710 178.503 176.870 -0.129 0.000 1.123 148 L CA -0.961 53.795 54.840 -0.140 0.000 0.900 148 L CB -0.575 41.415 42.059 -0.115 0.000 1.146 148 L HN 0.216 nan 8.230 nan 0.000 0.484 149 A N 0.984 123.703 122.820 -0.167 0.000 2.429 149 A HA 0.447 4.769 4.320 0.003 0.000 0.242 149 A C 0.577 178.166 177.584 0.008 0.000 1.088 149 A CA -0.019 51.974 52.037 -0.072 0.000 0.784 149 A CB 0.194 19.223 19.000 0.048 0.000 1.038 149 A HN 0.417 nan 8.150 nan 0.000 0.501 150 R N 0.113 120.641 120.500 0.048 0.000 2.604 150 R HA 0.592 4.934 4.340 0.003 0.000 0.270 150 R C -0.836 175.488 176.300 0.039 0.000 1.052 150 R CA -0.110 55.986 56.100 -0.008 0.000 0.902 150 R CB 1.308 31.538 30.300 -0.117 0.000 1.233 150 R HN 1.117 nan 8.270 nan 0.000 0.455 151 A N 4.435 127.251 122.820 -0.007 0.000 2.451 151 A HA 0.411 4.733 4.320 0.003 0.000 0.266 151 A C -0.306 177.247 177.584 -0.051 0.000 1.119 151 A CA -0.462 51.561 52.037 -0.023 0.000 0.786 151 A CB -0.432 18.538 19.000 -0.050 0.000 1.061 151 A HN 0.578 nan 8.150 nan 0.000 0.503 152 F N 1.895 121.792 119.950 -0.088 0.000 2.457 152 F HA 0.858 5.387 4.527 0.004 0.000 0.330 152 F C 0.510 176.333 175.800 0.039 0.000 1.069 152 F CA -0.739 57.225 58.000 -0.060 0.000 1.009 152 F CB 0.902 39.904 39.000 0.004 0.000 1.276 152 F HN 0.599 nan 8.300 nan 0.000 0.492 153 G N -0.030 108.971 108.800 0.334 0.000 2.511 153 G HA2 0.583 4.545 3.960 0.003 0.000 0.318 153 G HA3 0.583 4.545 3.960 0.003 0.000 0.318 153 G C -1.989 173.042 174.900 0.219 0.000 1.210 153 G CA -1.049 44.141 45.100 0.150 0.000 0.969 153 G HN 0.679 nan 8.290 nan 0.000 0.484 154 V N 2.968 122.935 119.914 0.089 0.000 2.334 154 V HA 0.395 4.517 4.120 0.003 0.000 0.281 154 V C -1.225 174.884 176.094 0.024 0.000 1.016 154 V CA -0.976 61.374 62.300 0.084 0.000 0.832 154 V CB 0.901 32.756 31.823 0.053 0.000 0.999 154 V HN 0.813 nan 8.190 nan 0.000 0.439 155 P HA 0.443 nan 4.420 nan 0.000 0.279 155 P C -0.379 176.900 177.300 -0.035 0.000 1.282 155 P CA -0.322 62.760 63.100 -0.030 0.000 0.788 155 P CB 0.929 32.559 31.700 -0.116 0.000 1.139 156 V N -1.960 117.896 119.914 -0.097 0.000 2.881 156 V HA 0.386 4.508 4.120 0.003 0.000 0.303 156 V C 0.719 176.625 176.094 -0.313 0.000 1.070 156 V CA -0.664 61.570 62.300 -0.110 0.000 1.074 156 V CB 0.088 31.822 31.823 -0.149 0.000 1.012 156 V HN 0.481 nan 8.190 nan 0.000 0.482 157 R N 1.148 121.448 120.500 -0.333 0.000 2.549 157 R HA 0.461 4.803 4.340 0.003 0.000 0.259 157 R C 0.111 176.076 176.300 -0.558 0.000 1.095 157 R CA -0.517 55.407 56.100 -0.293 0.000 1.148 157 R CB 0.967 31.176 30.300 -0.152 0.000 1.181 157 R HN 0.926 nan 8.270 nan 0.000 0.571 158 T N 2.056 116.491 114.554 -0.199 0.000 2.902 158 T HA 0.113 4.465 4.350 0.003 0.000 0.301 158 T C -0.802 173.687 174.700 -0.351 0.000 1.012 158 T CA 0.657 62.581 62.100 -0.293 0.000 1.151 158 T CB 0.013 68.790 68.868 -0.151 0.000 0.946 158 T HN 0.213 nan 8.240 nan 0.000 0.542 162 E N 2.936 123.112 120.200 -0.040 0.000 1.999 162 E HA 0.284 4.636 4.350 0.003 0.000 0.296 162 E C -0.460 176.077 176.600 -0.105 0.000 1.187 162 E CA 0.038 56.362 56.400 -0.126 0.000 1.229 162 E CB 1.102 30.790 29.700 -0.022 0.000 1.131 162 E HN 0.095 nan 8.360 nan 0.000 0.478 163 V N 1.584 121.391 119.914 -0.179 0.000 2.808 163 V HA 0.271 4.393 4.120 0.003 0.000 0.308 163 V C -0.846 175.158 176.094 -0.150 0.000 1.099 163 V CA -0.765 61.455 62.300 -0.134 0.000 0.920 163 V CB 2.047 33.801 31.823 -0.115 0.000 1.014 163 V HN 0.435 nan 8.190 nan 0.000 0.425 164 V N 3.547 123.416 119.914 -0.075 0.000 3.424 164 V HA -0.157 3.965 4.120 0.003 0.000 0.491 164 V C 0.203 176.305 176.094 0.014 0.000 0.682 164 V CA 0.406 62.699 62.300 -0.013 0.000 2.038 164 V CB -1.278 30.550 31.823 0.009 0.000 2.479 164 V HN 1.051 nan 8.190 nan 0.000 0.504 165 T N 6.023 120.615 114.554 0.063 0.000 2.905 165 T HA 0.121 4.473 4.350 0.003 0.000 0.299 165 T C 1.399 176.186 174.700 0.146 0.000 1.024 165 T CA 0.525 62.672 62.100 0.078 0.000 1.151 165 T CB 0.623 69.554 68.868 0.106 0.000 0.987 165 T HN 0.706 nan 8.240 nan 0.000 0.535 166 L N 2.771 124.030 121.223 0.061 0.000 2.034 166 L HA -0.188 4.154 4.340 0.003 0.000 0.217 166 L C 1.963 178.964 176.870 0.218 0.000 1.077 166 L CA 2.078 56.977 54.840 0.099 0.000 0.769 166 L CB -0.310 41.800 42.059 0.085 0.000 0.890 166 L HN 0.800 nan 8.230 nan 0.000 0.435 167 W N -0.705 120.551 121.300 -0.073 0.000 2.421 167 W HA -0.181 4.481 4.660 0.003 0.000 0.270 167 W C 1.942 178.182 176.519 -0.464 0.000 1.233 167 W CA 0.652 57.803 57.345 -0.323 0.000 1.226 167 W CB -0.856 28.251 29.460 -0.588 0.000 1.121 167 W HN 0.300 nan 8.180 nan 0.000 0.579 168 Y N -1.291 119.230 120.300 0.368 0.000 2.531 168 Y HA 0.270 4.822 4.550 0.004 0.000 0.249 168 Y C 1.235 177.341 175.900 0.343 0.000 1.168 168 Y CA -0.719 57.591 58.100 0.350 0.000 1.226 168 Y CB -0.319 38.276 38.460 0.225 0.000 1.177 168 Y HN -0.352 nan 8.280 nan 0.000 0.527 169 R N 1.927 122.591 120.500 0.272 0.000 2.340 169 R HA 0.580 4.922 4.340 0.003 0.000 0.300 169 R C -0.045 176.138 176.300 -0.196 0.000 1.069 169 R CA -0.192 55.941 56.100 0.056 0.000 0.984 169 R CB 0.538 30.828 30.300 -0.017 0.000 1.003 169 R HN 0.197 nan 8.270 nan 0.000 0.459 170 A N 6.103 128.677 122.820 -0.410 0.000 2.371 170 A HA 0.292 4.614 4.320 0.003 0.000 0.257 170 A C -1.613 175.586 177.584 -0.642 0.000 1.089 170 A CA -1.505 49.960 52.037 -0.953 0.000 0.794 170 A CB 0.406 19.114 19.000 -0.486 0.000 1.029 170 A HN 0.742 nan 8.150 nan 0.000 0.488 171 P HA -0.221 nan 4.420 nan 0.000 0.218 171 P C 0.979 178.383 177.300 0.173 0.000 1.148 171 P CA 1.584 64.582 63.100 -0.170 0.000 0.822 171 P CB 0.097 31.835 31.700 0.064 0.000 0.784 172 E N 0.474 120.784 120.200 0.183 0.000 2.204 172 E HA -0.111 4.241 4.350 0.003 0.000 0.194 172 E C 2.082 178.803 176.600 0.201 0.000 0.989 172 E CA 0.846 57.458 56.400 0.352 0.000 0.824 172 E CB -1.017 28.901 29.700 0.364 0.000 0.756 172 E HN 0.317 nan 8.360 nan 0.000 0.477 173 I N 0.862 121.468 120.570 0.060 0.000 2.277 173 I HA -0.193 3.979 4.170 0.003 0.000 0.243 173 I C 2.643 178.832 176.117 0.121 0.000 1.094 173 I CA 0.646 61.970 61.300 0.040 0.000 1.393 173 I CB -0.276 37.615 38.000 -0.181 0.000 1.078 173 I HN -0.001 nan 8.210 nan 0.000 0.417 174 L N 0.451 121.695 121.223 0.036 0.000 2.079 174 L HA -0.195 4.147 4.340 0.003 0.000 0.210 174 L C 2.224 179.175 176.870 0.135 0.000 1.081 174 L CA 1.370 56.243 54.840 0.054 0.000 0.752 174 L CB -0.425 41.606 42.059 -0.047 0.000 0.896 174 L HN 0.264 nan 8.230 nan 0.000 0.433 175 L N -0.429 120.896 121.223 0.170 0.000 2.599 175 L HA 0.152 4.494 4.340 0.003 0.000 0.230 175 L C 1.253 178.199 176.870 0.127 0.000 1.141 175 L CA 0.443 55.396 54.840 0.187 0.000 0.877 175 L CB -0.411 41.773 42.059 0.208 0.000 1.009 175 L HN 0.492 nan 8.230 nan 0.000 0.447 176 G N -0.382 108.496 108.800 0.131 0.000 2.149 176 G HA2 -0.288 3.674 3.960 0.003 0.000 0.235 176 G HA3 -0.288 3.674 3.960 0.003 0.000 0.235 176 G C 0.300 175.205 174.900 0.008 0.000 1.018 176 G CA -0.018 45.098 45.100 0.027 0.000 0.728 176 G HN 0.325 nan 8.290 nan 0.000 0.508 177 C N 0.088 119.438 119.300 0.084 0.000 2.634 177 C HA 0.338 4.800 4.460 0.003 0.000 0.417 177 C C 2.368 177.349 174.990 -0.015 0.000 1.334 177 C CA 0.960 60.012 59.018 0.057 0.000 1.829 177 C CB 0.471 28.311 27.740 0.165 0.000 2.665 177 C HN 0.647 nan 8.230 nan 0.000 0.614 178 K N 1.945 122.229 120.400 -0.192 0.000 2.147 178 K HA -0.067 4.255 4.320 0.003 0.000 0.205 178 K C -0.497 175.737 176.600 -0.611 0.000 1.049 178 K CA 1.528 57.519 56.287 -0.493 0.000 0.936 178 K CB 0.031 32.058 32.500 -0.789 0.000 0.722 178 K HN 0.744 nan 8.250 nan 0.000 0.446 179 Y N -0.444 119.853 120.300 -0.005 0.000 2.425 179 Y HA 0.297 4.849 4.550 0.004 0.000 0.344 179 Y C -0.717 175.206 175.900 0.039 0.000 0.969 179 Y CA -1.534 56.508 58.100 -0.096 0.000 1.052 179 Y CB 1.467 39.871 38.460 -0.095 0.000 1.215 179 Y HN -0.014 nan 8.280 nan 0.000 0.451 180 Y N -1.040 119.357 120.300 0.161 0.000 2.562 180 Y HA 0.862 5.414 4.550 0.003 0.000 0.345 180 Y C -0.524 175.416 175.900 0.066 0.000 1.045 180 Y CA -1.119 57.050 58.100 0.115 0.000 1.028 180 Y CB 1.798 40.325 38.460 0.111 0.000 1.297 180 Y HN 0.540 nan 8.280 nan 0.000 0.463 181 S N -0.358 115.431 115.700 0.147 0.000 4.199 181 S HA 0.273 4.745 4.470 0.003 0.000 0.257 181 S C 1.135 175.654 174.600 -0.135 0.000 1.079 181 S CA 0.111 58.247 58.200 -0.106 0.000 1.498 181 S CB 0.326 63.373 63.200 -0.255 0.000 1.260 181 S HN 1.032 nan 8.310 nan 0.000 0.749 182 T N 1.002 115.309 114.554 -0.413 0.000 2.803 182 T HA -0.005 4.347 4.350 0.003 0.000 0.269 182 T C 1.809 176.415 174.700 -0.156 0.000 1.052 182 T CA 1.594 63.343 62.100 -0.586 0.000 1.136 182 T CB -1.029 67.309 68.868 -0.884 0.000 0.864 182 T HN 0.693 nan 8.240 nan 0.000 0.467 183 A N 1.800 124.599 122.820 -0.035 0.000 2.084 183 A HA 0.015 4.337 4.320 0.003 0.000 0.221 183 A C 2.672 180.358 177.584 0.169 0.000 1.161 183 A CA 1.784 53.874 52.037 0.087 0.000 0.653 183 A CB -1.134 17.910 19.000 0.074 0.000 0.802 183 A HN 0.884 nan 8.150 nan 0.000 0.457 184 V N -2.706 117.297 119.914 0.149 0.000 2.809 184 V HA -0.127 3.995 4.120 0.003 0.000 0.256 184 V C 1.534 177.761 176.094 0.221 0.000 1.080 184 V CA 2.192 64.588 62.300 0.159 0.000 1.102 184 V CB -0.593 31.250 31.823 0.033 0.000 0.705 184 V HN 0.368 nan 8.190 nan 0.000 0.475 185 D N 0.562 121.099 120.400 0.229 0.000 2.194 185 D HA 0.028 4.670 4.640 0.003 0.000 0.204 185 D C 2.221 178.654 176.300 0.222 0.000 0.964 185 D CA 1.110 55.252 54.000 0.237 0.000 0.846 185 D CB 0.041 41.038 40.800 0.328 0.000 0.962 185 D HN 0.403 nan 8.370 nan 0.000 0.490 186 I N 0.510 121.229 120.570 0.248 0.000 2.179 186 I HA -0.226 3.946 4.170 0.003 0.000 0.242 186 I C 2.419 178.657 176.117 0.201 0.000 1.088 186 I CA 0.777 62.196 61.300 0.199 0.000 1.357 186 I CB -0.967 37.147 38.000 0.189 0.000 1.051 186 I HN 0.266 nan 8.210 nan 0.000 0.409 187 W N 2.170 123.531 121.300 0.103 0.000 2.317 187 W HA -0.276 4.386 4.660 0.003 0.000 0.318 187 W C 2.661 179.271 176.519 0.152 0.000 1.227 187 W CA 2.126 59.538 57.345 0.113 0.000 1.269 187 W CB -0.411 29.105 29.460 0.092 0.000 1.155 187 W HN 0.109 nan 8.180 nan 0.000 0.484 188 S N 1.124 117.058 115.700 0.390 0.000 2.359 188 S HA -0.214 4.258 4.470 0.003 0.000 0.224 188 S C 1.964 176.676 174.600 0.187 0.000 1.035 188 S CA 1.749 60.148 58.200 0.333 0.000 1.018 188 S CB -0.801 62.542 63.200 0.238 0.000 0.876 188 S HN 0.255 nan 8.310 nan 0.000 0.448 189 L N 0.841 122.128 121.223 0.107 0.000 2.083 189 L HA -0.078 4.264 4.340 0.003 0.000 0.209 189 L C 2.753 179.674 176.870 0.085 0.000 1.083 189 L CA 1.137 56.019 54.840 0.070 0.000 0.752 189 L CB -1.284 40.798 42.059 0.039 0.000 0.899 189 L HN 0.433 nan 8.230 nan 0.000 0.433 190 G N -0.404 108.408 108.800 0.019 0.000 2.476 190 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 190 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 190 G C 1.622 176.463 174.900 -0.099 0.000 1.164 190 G CA 1.077 46.150 45.100 -0.045 0.000 0.768 190 G HN 0.413 nan 8.290 nan 0.000 0.560 191 C N 0.211 119.433 119.300 -0.129 0.000 2.425 191 C HA 0.058 4.520 4.460 0.003 0.000 0.277 191 C C 2.849 177.869 174.990 0.050 0.000 1.280 191 C CA 0.506 59.466 59.018 -0.097 0.000 1.744 191 C CB -0.982 26.809 27.740 0.085 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.148 120.521 120.570 0.164 0.000 2.353 192 I HA -0.145 4.027 4.170 0.003 0.000 0.248 192 I C 2.390 178.605 176.117 0.163 0.000 1.119 192 I CA 1.186 62.586 61.300 0.167 0.000 1.417 192 I CB -0.504 37.553 38.000 0.096 0.000 1.078 192 I HN 0.228 nan 8.210 nan 0.000 0.421 193 F N 2.298 122.235 119.950 -0.022 0.000 2.069 193 F HA -0.286 4.243 4.527 0.004 0.000 0.298 193 F C 2.476 178.216 175.800 -0.101 0.000 1.113 193 F CA 1.421 59.395 58.000 -0.043 0.000 1.214 193 F CB -0.902 38.046 39.000 -0.086 0.000 0.978 193 F HN 0.040 nan 8.300 nan 0.000 0.474 194 A N -0.053 122.549 122.820 -0.362 0.000 1.883 194 A HA -0.294 4.028 4.320 0.003 0.000 0.217 194 A C 2.283 179.685 177.584 -0.304 0.000 1.186 194 A CA 1.971 53.709 52.037 -0.498 0.000 0.624 194 A CB -1.233 17.450 19.000 -0.530 0.000 0.822 194 A HN 0.592 nan 8.150 nan 0.000 0.444 195 E N -0.849 119.252 120.200 -0.164 0.000 2.153 195 E HA -0.178 4.174 4.350 0.003 0.000 0.194 195 E C 2.032 178.612 176.600 -0.033 0.000 0.988 195 E CA 1.242 57.593 56.400 -0.081 0.000 0.811 195 E CB -0.183 29.539 29.700 0.037 0.000 0.746 195 E HN 0.676 nan 8.360 nan 0.000 0.466 196 M N -0.249 119.363 119.600 0.021 0.000 2.175 196 M HA -0.144 4.338 4.480 0.003 0.000 0.264 196 M C 2.228 178.530 176.300 0.004 0.000 1.063 196 M CA 0.925 56.270 55.300 0.074 0.000 1.119 196 M CB 0.069 32.794 32.600 0.209 0.000 1.377 196 M HN 0.094 nan 8.290 nan 0.000 0.415 197 V N 0.086 119.950 119.914 -0.083 0.000 2.270 197 V HA -0.222 3.900 4.120 0.003 0.000 0.245 197 V C 2.546 178.557 176.094 -0.139 0.000 1.043 197 V CA 2.388 64.608 62.300 -0.133 0.000 1.014 197 V CB -1.181 30.469 31.823 -0.288 0.000 0.645 197 V HN 0.614 nan 8.190 nan 0.000 0.447 198 T N -3.221 111.226 114.554 -0.179 0.000 3.081 198 T HA 0.044 4.396 4.350 0.003 0.000 0.255 198 T C 1.261 175.883 174.700 -0.129 0.000 1.113 198 T CA 0.606 62.605 62.100 -0.168 0.000 1.082 198 T CB -0.011 68.726 68.868 -0.218 0.000 0.939 198 T HN 0.504 nan 8.240 nan 0.000 0.506 199 R N -0.016 120.420 120.500 -0.107 0.000 3.785 199 R HA -0.146 4.196 4.340 0.003 0.000 0.476 199 R C 0.097 176.351 176.300 -0.077 0.000 0.905 199 R CA 1.471 57.523 56.100 -0.079 0.000 1.412 199 R CB -1.686 28.567 30.300 -0.078 0.000 2.077 199 R HN 0.736 nan 8.270 nan 0.000 0.504 200 R N 0.440 120.872 120.500 -0.114 0.000 2.854 200 R HA 0.803 5.145 4.340 0.003 0.000 0.271 200 R C -0.444 175.752 176.300 -0.173 0.000 0.996 200 R CA -0.304 55.718 56.100 -0.130 0.000 0.961 200 R CB 1.482 31.688 30.300 -0.158 0.000 1.182 200 R HN 0.051 nan 8.270 nan 0.000 0.479 201 A N 2.438 125.134 122.820 -0.206 0.000 2.520 201 A HA 0.068 4.390 4.320 0.003 0.000 0.245 201 A C 0.953 178.271 177.584 -0.443 0.000 1.072 201 A CA -0.585 51.273 52.037 -0.298 0.000 0.761 201 A CB 0.207 18.899 19.000 -0.513 0.000 1.004 201 A HN 0.799 nan 8.150 nan 0.000 0.499 202 L N 2.505 123.429 121.223 -0.499 0.000 1.989 202 L HA -0.009 4.333 4.340 0.003 0.000 0.211 202 L C 0.234 176.614 176.870 -0.816 0.000 1.071 202 L CA 2.064 56.444 54.840 -0.767 0.000 0.749 202 L CB -0.446 40.999 42.059 -1.023 0.000 0.890 202 L HN 0.624 nan 8.230 nan 0.000 0.431 203 F N 0.313 120.027 119.950 -0.393 0.000 2.660 203 F HA 0.397 4.926 4.527 0.003 0.000 0.352 203 F C -2.107 173.308 175.800 -0.642 0.000 1.257 203 F CA -2.654 55.121 58.000 -0.376 0.000 1.200 203 F CB 0.298 39.191 39.000 -0.178 0.000 1.473 203 F HN 0.021 nan 8.300 nan 0.000 0.561 204 P HA 0.191 nan 4.420 nan 0.000 0.212 204 P C 0.717 177.669 177.300 -0.579 0.000 1.816 204 P CA 0.066 62.318 63.100 -1.415 0.000 0.944 204 P CB 0.385 31.307 31.700 -1.297 0.000 1.896 205 G N 1.396 110.050 108.800 -0.243 0.000 2.594 205 G HA2 0.129 4.091 3.960 0.003 0.000 0.243 205 G HA3 0.129 4.091 3.960 0.003 0.000 0.243 205 G C 0.330 175.332 174.900 0.171 0.000 1.229 205 G CA -0.378 44.715 45.100 -0.011 0.000 0.843 205 G HN 0.264 nan 8.290 nan 0.000 0.578 206 D N -2.141 118.312 120.400 0.088 0.000 2.398 206 D HA 0.183 4.825 4.640 0.003 0.000 0.210 206 D C 0.985 177.309 176.300 0.039 0.000 1.094 206 D CA 0.410 54.468 54.000 0.098 0.000 0.839 206 D CB 0.529 41.369 40.800 0.068 0.000 0.963 206 D HN 0.492 nan 8.370 nan 0.000 0.506 207 S N -1.647 114.054 115.700 0.001 0.000 2.671 207 S HA 0.361 4.833 4.470 0.003 0.000 0.277 207 S C 0.460 175.021 174.600 -0.066 0.000 1.165 207 S CA -0.861 57.319 58.200 -0.034 0.000 0.822 207 S CB 1.741 64.906 63.200 -0.058 0.000 1.150 207 S HN -0.137 nan 8.310 nan 0.000 0.479 208 E N -0.337 119.817 120.200 -0.078 0.000 2.077 208 E HA -0.067 4.285 4.350 0.003 0.000 0.193 208 E C 1.652 178.138 176.600 -0.190 0.000 0.989 208 E CA 1.365 57.706 56.400 -0.099 0.000 0.800 208 E CB -0.173 29.491 29.700 -0.059 0.000 0.746 208 E HN 0.591 nan 8.360 nan 0.000 0.452 209 I N 0.696 121.116 120.570 -0.251 0.000 2.406 209 I HA -0.164 4.008 4.170 0.003 0.000 0.249 209 I C 1.723 177.469 176.117 -0.618 0.000 1.122 209 I CA 1.327 62.335 61.300 -0.485 0.000 1.431 209 I CB -0.030 37.677 38.000 -0.488 0.000 1.087 209 I HN 0.057 nan 8.210 nan 0.000 0.424 210 D N -0.407 119.775 120.400 -0.362 0.000 2.144 210 D HA -0.274 4.368 4.640 0.003 0.000 0.199 210 D C 2.141 178.327 176.300 -0.190 0.000 0.984 210 D CA 1.236 55.094 54.000 -0.237 0.000 0.834 210 D CB -0.033 40.693 40.800 -0.123 0.000 0.955 210 D HN 0.333 nan 8.370 nan 0.000 0.465 211 Q N 0.008 119.700 119.800 -0.181 0.000 2.030 211 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 211 Q C 2.252 178.073 176.000 -0.298 0.000 0.986 211 Q CA 1.424 57.122 55.803 -0.175 0.000 0.843 211 Q CB -0.500 28.173 28.738 -0.108 0.000 0.904 211 Q HN 0.411 nan 8.270 nan 0.000 0.420 212 L N -0.726 120.263 121.223 -0.391 0.000 2.013 212 L HA -0.205 4.137 4.340 0.003 0.000 0.212 212 L C 2.133 178.571 176.870 -0.720 0.000 1.073 212 L CA 1.106 55.547 54.840 -0.664 0.000 0.753 212 L CB -0.446 41.151 42.059 -0.769 0.000 0.890 212 L HN 0.278 nan 8.230 nan 0.000 0.432 213 F N 0.058 119.636 119.950 -0.619 0.000 2.186 213 F HA -0.125 4.404 4.527 0.003 0.000 0.299 213 F C 2.683 178.238 175.800 -0.409 0.000 1.090 213 F CA 0.986 58.757 58.000 -0.382 0.000 1.307 213 F CB -0.826 38.086 39.000 -0.148 0.000 1.019 213 F HN -0.022 nan 8.300 nan 0.000 0.489 214 R N 0.188 120.594 120.500 -0.156 0.000 2.083 214 R HA -0.161 4.181 4.340 0.003 0.000 0.237 214 R C 2.260 178.461 176.300 -0.164 0.000 1.137 214 R CA 1.727 57.739 56.100 -0.147 0.000 0.951 214 R CB -0.644 29.616 30.300 -0.067 0.000 0.851 214 R HN 0.255 nan 8.270 nan 0.000 0.434 215 I N 0.133 120.435 120.570 -0.448 0.000 2.127 215 I HA -0.302 3.870 4.170 0.003 0.000 0.241 215 I C 1.957 178.158 176.117 0.141 0.000 1.075 215 I CA 1.275 62.250 61.300 -0.542 0.000 1.334 215 I CB -0.398 37.273 38.000 -0.547 0.000 1.040 215 I HN 0.042 nan 8.210 nan 0.000 0.405 216 F N 1.239 121.228 119.950 0.065 0.000 2.161 216 F HA -0.176 4.353 4.527 0.003 0.000 0.300 216 F C 2.656 178.495 175.800 0.065 0.000 1.089 216 F CA 1.288 59.404 58.000 0.194 0.000 1.282 216 F CB -1.185 37.981 39.000 0.276 0.000 1.010 216 F HN 0.030 nan 8.300 nan 0.000 0.485 217 R N -0.901 119.538 120.500 -0.103 0.000 2.189 217 R HA -0.069 4.273 4.340 0.003 0.000 0.223 217 R C 1.943 178.218 176.300 -0.041 0.000 1.092 217 R CA 1.522 57.405 56.100 -0.362 0.000 0.989 217 R CB -0.334 29.549 30.300 -0.694 0.000 0.876 217 R HN 0.224 nan 8.270 nan 0.000 0.457 218 T N 0.281 114.904 114.554 0.115 0.000 2.925 218 T HA 0.117 4.469 4.350 0.003 0.000 0.245 218 T C 1.498 176.352 174.700 0.256 0.000 1.025 218 T CA 0.576 62.793 62.100 0.195 0.000 1.149 218 T CB 0.229 69.308 68.868 0.352 0.000 0.866 218 T HN 0.080 nan 8.240 nan 0.000 0.437 219 L N 0.616 122.027 121.223 0.315 0.000 2.640 219 L HA 0.413 4.755 4.340 0.003 0.000 0.230 219 L C 1.089 178.195 176.870 0.393 0.000 1.123 219 L CA -0.312 54.723 54.840 0.325 0.000 0.900 219 L CB -0.321 41.865 42.059 0.212 0.000 1.146 219 L HN 0.414 nan 8.230 nan 0.000 0.484 220 G N 0.378 109.399 108.800 0.369 0.000 2.716 220 G HA2 -0.204 3.758 3.960 0.003 0.000 0.686 220 G HA3 -0.204 3.758 3.960 0.003 0.000 0.686 220 G C -0.211 174.843 174.900 0.257 0.000 1.337 220 G CA -0.735 44.548 45.100 0.305 0.000 0.829 220 G HN -0.024 nan 8.290 nan 0.000 0.599 221 T N 4.687 119.266 114.554 0.042 0.000 2.888 221 T HA 0.449 4.801 4.350 0.003 0.000 0.301 221 T C -1.269 173.193 174.700 -0.397 0.000 1.001 221 T CA 0.323 62.157 62.100 -0.443 0.000 1.147 221 T CB 1.062 69.691 68.868 -0.398 0.000 0.931 221 T HN 0.661 nan 8.240 nan 0.000 0.541 222 P HA 0.254 nan 4.420 nan 0.000 0.275 222 P C -0.874 176.296 177.300 -0.217 0.000 1.227 222 P CA -0.383 62.437 63.100 -0.466 0.000 0.781 222 P CB 0.825 32.174 31.700 -0.585 0.000 0.906 223 D N 0.726 121.060 120.400 -0.110 0.000 2.727 223 D HA 0.163 4.805 4.640 0.003 0.000 0.264 223 D C 0.850 177.111 176.300 -0.066 0.000 1.101 223 D CA -0.582 53.358 54.000 -0.099 0.000 1.122 223 D CB 0.249 41.011 40.800 -0.063 0.000 1.390 223 D HN 0.121 nan 8.370 nan 0.000 0.606 224 E N -0.529 119.621 120.200 -0.082 0.000 2.204 224 E HA -0.046 4.306 4.350 0.003 0.000 0.195 224 E C 1.973 178.584 176.600 0.018 0.000 0.990 224 E CA 0.620 56.987 56.400 -0.055 0.000 0.821 224 E CB -0.100 29.556 29.700 -0.074 0.000 0.750 224 E HN 0.340 nan 8.360 nan 0.000 0.477 225 V N 0.422 120.352 119.914 0.026 0.000 2.346 225 V HA -0.153 3.969 4.120 0.003 0.000 0.244 225 V C 2.489 178.644 176.094 0.102 0.000 1.037 225 V CA 1.004 63.336 62.300 0.053 0.000 1.029 225 V CB -0.440 31.404 31.823 0.035 0.000 0.663 225 V HN 0.054 nan 8.190 nan 0.000 0.454 226 V N -1.881 118.102 119.914 0.115 0.000 2.358 226 V HA -0.115 4.007 4.120 0.003 0.000 0.246 226 V C 0.692 176.972 176.094 0.309 0.000 1.047 226 V CA 1.335 63.740 62.300 0.175 0.000 1.035 226 V CB -0.025 31.883 31.823 0.141 0.000 0.658 226 V HN 0.737 nan 8.190 nan 0.000 0.452 227 W N 1.490 122.815 121.300 0.042 0.000 2.534 227 W HA 0.438 5.100 4.660 0.004 0.000 0.292 227 W C -3.219 173.299 176.519 -0.001 0.000 1.027 227 W CA -3.440 53.942 57.345 0.062 0.000 1.304 227 W CB 0.748 30.238 29.460 0.051 0.000 1.187 227 W HN 0.046 nan 8.180 nan 0.000 0.356 228 P HA 0.281 nan 4.420 nan 0.000 0.263 228 P C 0.839 178.131 177.300 -0.012 0.000 1.195 228 P CA 2.236 65.389 63.100 0.088 0.000 0.762 228 P CB 0.920 32.684 31.700 0.106 0.000 0.799 229 G N 1.674 110.380 108.800 -0.158 0.000 2.254 229 G HA2 -0.320 3.642 3.960 0.003 0.000 0.225 229 G HA3 -0.320 3.642 3.960 0.003 0.000 0.225 229 G C 0.991 175.608 174.900 -0.471 0.000 1.003 229 G CA 0.195 45.148 45.100 -0.245 0.000 0.622 229 G HN 0.367 nan 8.290 nan 0.000 0.507 230 V N 0.722 120.190 119.914 -0.744 0.000 2.277 230 V HA -0.213 3.909 4.120 0.003 0.000 0.253 230 V C 3.102 178.625 176.094 -0.951 0.000 1.067 230 V CA 3.554 65.266 62.300 -0.979 0.000 1.047 230 V CB -2.069 29.198 31.823 -0.928 0.000 0.649 230 V HN 1.225 nan 8.190 nan 0.000 0.447 231 T N -2.242 111.748 114.554 -0.939 0.000 3.051 231 T HA -0.076 4.276 4.350 0.003 0.000 0.269 231 T C 1.618 176.042 174.700 -0.459 0.000 1.127 231 T CA 1.522 62.996 62.100 -1.043 0.000 1.107 231 T CB -0.400 68.085 68.868 -0.637 0.000 0.898 231 T HN 0.512 nan 8.240 nan 0.000 0.517 232 S N 0.408 115.903 115.700 -0.342 0.000 2.535 232 S HA 0.401 4.873 4.470 0.003 0.000 0.214 232 S C 0.634 175.151 174.600 -0.139 0.000 0.980 232 S CA -0.325 57.765 58.200 -0.183 0.000 0.907 232 S CB -0.298 62.812 63.200 -0.151 0.000 0.790 232 S HN 0.495 nan 8.310 nan 0.000 0.510 233 M N 2.076 121.573 119.600 -0.172 0.000 2.249 233 M HA 0.111 4.593 4.480 0.003 0.000 0.340 233 M C -1.637 174.657 176.300 -0.010 0.000 1.166 233 M CA -1.638 53.605 55.300 -0.096 0.000 1.115 233 M CB 0.303 32.826 32.600 -0.128 0.000 1.606 233 M HN -0.103 nan 8.290 nan 0.000 0.448 234 P HA -0.197 nan 4.420 nan 0.000 0.216 234 P C 0.031 177.338 177.300 0.012 0.000 1.154 234 P CA 1.448 64.536 63.100 -0.021 0.000 0.865 234 P CB 0.158 31.827 31.700 -0.051 0.000 0.789 235 D N -3.722 116.714 120.400 0.059 0.000 2.395 235 D HA 0.027 4.669 4.640 0.003 0.000 0.213 235 D C 0.187 176.593 176.300 0.176 0.000 1.110 235 D CA -0.228 53.830 54.000 0.096 0.000 0.835 235 D CB -0.397 40.468 40.800 0.109 0.000 0.965 235 D HN 0.221 nan 8.370 nan 0.000 0.505 236 Y N 2.142 122.463 120.300 0.034 0.000 2.442 236 Y HA 0.168 4.720 4.550 0.003 0.000 0.330 236 Y C -0.039 175.631 175.900 -0.383 0.000 1.129 236 Y CA 0.061 58.140 58.100 -0.035 0.000 1.365 236 Y CB 0.447 38.872 38.460 -0.058 0.000 1.233 236 Y HN -0.373 nan 8.280 nan 0.000 0.529 237 K N 7.950 127.336 120.400 -1.690 0.000 2.345 237 K HA 0.304 4.626 4.320 0.003 0.000 0.255 237 K C -2.163 173.673 176.600 -1.274 0.000 0.934 237 K CA -1.893 53.657 56.287 -1.227 0.000 0.801 237 K CB 1.923 33.797 32.500 -1.044 0.000 1.137 237 K HN 0.344 nan 8.250 nan 0.000 0.424 238 P HA -0.168 nan 4.420 nan 0.000 0.222 238 P C 0.587 177.748 177.300 -0.231 0.000 1.147 238 P CA 0.979 63.961 63.100 -0.196 0.000 0.790 238 P CB 0.229 31.895 31.700 -0.056 0.000 0.780 239 S N -2.385 113.149 115.700 -0.277 0.000 2.607 239 S HA 0.010 4.482 4.470 0.003 0.000 0.224 239 S C 0.590 175.161 174.600 -0.048 0.000 0.969 239 S CA -0.257 57.856 58.200 -0.145 0.000 0.927 239 S CB -1.156 61.986 63.200 -0.096 0.000 0.772 239 S HN -0.152 nan 8.310 nan 0.000 0.533 240 F N 3.725 123.571 119.950 -0.174 0.000 2.623 240 F HA 0.302 4.831 4.527 0.003 0.000 0.383 240 F C -2.117 173.466 175.800 -0.361 0.000 1.077 240 F CA -2.637 55.267 58.000 -0.161 0.000 1.268 240 F CB -0.686 38.239 39.000 -0.124 0.000 1.053 240 F HN 0.068 nan 8.300 nan 0.000 0.571 241 P HA 0.047 nan 4.420 nan 0.000 0.268 241 P C -0.780 176.024 177.300 -0.827 0.000 1.205 241 P CA -0.104 62.479 63.100 -0.862 0.000 0.771 241 P CB 0.404 31.140 31.700 -1.607 0.000 0.858 242 K N 2.883 122.920 120.400 -0.605 0.000 2.319 242 K HA 0.173 4.495 4.320 0.003 0.000 0.237 242 K C -0.205 176.229 176.600 -0.276 0.000 1.113 242 K CA -0.342 55.741 56.287 -0.341 0.000 1.072 242 K CB 0.194 32.572 32.500 -0.203 0.000 1.734 242 K HN 0.477 nan 8.250 nan 0.000 0.429 243 W N 0.966 122.218 121.300 -0.080 0.000 2.129 243 W HA 0.341 5.002 4.660 0.003 0.000 0.349 243 W C 0.594 177.109 176.519 -0.007 0.000 1.279 243 W CA -0.884 56.444 57.345 -0.029 0.000 1.306 243 W CB 0.620 30.081 29.460 0.002 0.000 1.140 243 W HN 0.319 nan 8.180 nan 0.000 0.613 244 A N 1.878 124.862 122.820 0.273 0.000 2.294 244 A HA 0.553 4.875 4.320 0.003 0.000 0.330 244 A C -0.127 177.558 177.584 0.169 0.000 1.133 244 A CA -0.895 51.240 52.037 0.163 0.000 0.836 244 A CB 0.872 19.940 19.000 0.113 0.000 1.190 244 A HN 0.640 nan 8.150 nan 0.000 0.492 245 R N 1.089 121.670 120.500 0.134 0.000 2.401 245 R HA 0.133 4.475 4.340 0.003 0.000 0.299 245 R C -0.221 176.147 176.300 0.114 0.000 1.064 245 R CA 0.083 56.264 56.100 0.136 0.000 1.000 245 R CB 0.217 30.575 30.300 0.098 0.000 0.973 245 R HN 0.840 nan 8.270 nan 0.000 0.438 246 Q N 2.189 122.072 119.800 0.138 0.000 2.352 246 Q HA 0.010 4.352 4.340 0.003 0.000 0.260 246 Q C -0.686 175.409 176.000 0.158 0.000 0.976 246 Q CA -0.021 55.856 55.803 0.124 0.000 0.881 246 Q CB 0.919 29.721 28.738 0.106 0.000 1.235 246 Q HN 0.523 nan 8.270 nan 0.000 0.419 247 D N 2.245 122.714 120.400 0.116 0.000 2.390 247 D HA -0.024 4.618 4.640 0.003 0.000 0.249 247 D C 0.458 176.893 176.300 0.226 0.000 1.144 247 D CA 0.369 54.442 54.000 0.122 0.000 0.880 247 D CB 0.587 41.425 40.800 0.064 0.000 1.182 247 D HN 0.603 nan 8.370 nan 0.000 0.451 248 F N 1.020 120.942 119.950 -0.046 0.000 2.250 248 F HA -0.243 4.285 4.527 0.003 0.000 0.301 248 F C 2.619 178.370 175.800 -0.080 0.000 1.077 248 F CA 0.352 58.306 58.000 -0.076 0.000 1.348 248 F CB 0.201 39.150 39.000 -0.085 0.000 1.040 248 F HN 0.344 nan 8.300 nan 0.000 0.509 249 S N 0.085 115.855 115.700 0.116 0.000 2.402 249 S HA -0.304 4.168 4.470 0.003 0.000 0.233 249 S C 1.728 176.321 174.600 -0.010 0.000 1.030 249 S CA 1.629 59.849 58.200 0.032 0.000 1.003 249 S CB -0.420 62.798 63.200 0.032 0.000 0.813 249 S HN 0.462 nan 8.310 nan 0.000 0.477 250 K N 0.938 121.336 120.400 -0.003 0.000 2.166 250 K HA 0.147 4.469 4.320 0.003 0.000 0.201 250 K C 1.896 178.440 176.600 -0.092 0.000 1.052 250 K CA 0.644 56.909 56.287 -0.037 0.000 0.969 250 K CB -0.082 32.410 32.500 -0.013 0.000 0.761 250 K HN 0.229 nan 8.250 nan 0.000 0.459 251 V N 0.467 120.311 119.914 -0.116 0.000 2.358 251 V HA -0.100 4.022 4.120 0.003 0.000 0.246 251 V C 1.211 177.090 176.094 -0.357 0.000 1.047 251 V CA 1.231 63.377 62.300 -0.257 0.000 1.035 251 V CB 0.511 32.091 31.823 -0.406 0.000 0.658 251 V HN 0.201 nan 8.190 nan 0.000 0.452 252 V N 1.015 120.720 119.914 -0.348 0.000 2.546 252 V HA 0.312 4.434 4.120 0.003 0.000 0.260 252 V C -1.764 174.194 176.094 -0.226 0.000 0.933 252 V CA -1.083 61.002 62.300 -0.360 0.000 0.994 252 V CB 1.298 32.794 31.823 -0.545 0.000 1.160 252 V HN 0.301 nan 8.190 nan 0.000 0.523 253 P HA -0.102 nan 4.420 nan 0.000 0.215 253 P C -1.398 175.851 177.300 -0.085 0.000 1.163 253 P CA 1.813 64.852 63.100 -0.102 0.000 0.894 253 P CB -0.728 30.918 31.700 -0.089 0.000 0.791 254 P HA -0.026 nan 4.420 nan 0.000 0.231 254 P C 0.169 177.443 177.300 -0.043 0.000 1.158 254 P CA 0.489 63.552 63.100 -0.062 0.000 0.763 254 P CB -0.172 31.488 31.700 -0.067 0.000 0.805 255 L N 1.493 122.672 121.223 -0.074 0.000 2.349 255 L HA 0.184 4.526 4.340 0.003 0.000 0.275 255 L C 0.638 177.517 176.870 0.016 0.000 1.115 255 L CA -0.476 54.337 54.840 -0.044 0.000 0.820 255 L CB 0.109 42.072 42.059 -0.160 0.000 1.135 255 L HN -0.002 nan 8.230 nan 0.000 0.445 256 D N 2.659 123.110 120.400 0.086 0.000 2.423 256 D HA 0.007 4.649 4.640 0.003 0.000 0.255 256 D C 0.493 176.857 176.300 0.108 0.000 1.174 256 D CA -0.406 53.652 54.000 0.096 0.000 1.008 256 D CB 0.736 41.605 40.800 0.115 0.000 1.101 256 D HN 0.710 nan 8.370 nan 0.000 0.516 257 E N -0.341 119.917 120.200 0.097 0.000 2.171 257 E HA -0.245 4.107 4.350 0.003 0.000 0.197 257 E C 0.869 177.551 176.600 0.137 0.000 0.997 257 E CA 1.500 57.957 56.400 0.096 0.000 0.810 257 E CB 0.155 29.899 29.700 0.074 0.000 0.738 257 E HN 0.374 nan 8.360 nan 0.000 0.467 258 D N -0.982 119.537 120.400 0.199 0.000 2.183 258 D HA -0.030 4.612 4.640 0.003 0.000 0.205 258 D C 1.799 178.230 176.300 0.219 0.000 0.962 258 D CA 1.107 55.299 54.000 0.320 0.000 0.849 258 D CB -0.504 40.530 40.800 0.389 0.000 0.978 258 D HN 0.325 nan 8.370 nan 0.000 0.488 259 G N 0.764 109.651 108.800 0.146 0.000 2.422 259 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 259 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 259 G C 1.723 176.555 174.900 -0.113 0.000 1.146 259 G CA 0.341 45.272 45.100 -0.282 0.000 0.769 259 G HN 0.212 nan 8.290 nan 0.000 0.547 260 R N 0.164 120.677 120.500 0.021 0.000 2.092 260 R HA 0.002 4.344 4.340 0.003 0.000 0.231 260 R C 2.899 179.275 176.300 0.126 0.000 1.119 260 R CA 1.161 57.340 56.100 0.132 0.000 0.970 260 R CB -0.501 29.899 30.300 0.167 0.000 0.864 260 R HN 0.401 nan 8.270 nan 0.000 0.440 261 S N 1.182 116.929 115.700 0.079 0.000 2.353 261 S HA -0.160 4.312 4.470 0.003 0.000 0.222 261 S C 1.921 176.509 174.600 -0.021 0.000 1.035 261 S CA 1.248 59.505 58.200 0.096 0.000 1.025 261 S CB -0.214 63.162 63.200 0.294 0.000 0.902 261 S HN 0.201 nan 8.310 nan 0.000 0.440 262 L N 1.425 122.463 121.223 -0.308 0.000 1.994 262 L HA 0.038 4.380 4.340 0.003 0.000 0.208 262 L C 2.265 179.065 176.870 -0.118 0.000 1.071 262 L CA 1.902 56.455 54.840 -0.477 0.000 0.745 262 L CB -1.131 40.419 42.059 -0.848 0.000 0.892 262 L HN 0.467 nan 8.230 nan 0.000 0.431 263 L N -0.425 120.820 121.223 0.038 0.000 2.043 263 L HA -0.240 4.102 4.340 0.003 0.000 0.212 263 L C 2.733 179.694 176.870 0.152 0.000 1.075 263 L CA 2.336 57.254 54.840 0.129 0.000 0.752 263 L CB -0.934 41.114 42.059 -0.019 0.000 0.891 263 L HN 0.630 nan 8.230 nan 0.000 0.432 264 S N -2.008 113.827 115.700 0.225 0.000 2.453 264 S HA -0.181 4.291 4.470 0.003 0.000 0.231 264 S C 1.817 176.437 174.600 0.034 0.000 1.005 264 S CA 0.931 59.184 58.200 0.088 0.000 0.949 264 S CB -0.491 62.561 63.200 -0.246 0.000 0.774 264 S HN 0.686 nan 8.310 nan 0.000 0.510 265 Q N 0.309 120.145 119.800 0.061 0.000 2.245 265 Q HA 0.221 4.563 4.340 0.003 0.000 0.201 265 Q C 2.040 178.106 176.000 0.109 0.000 0.955 265 Q CA 1.072 56.943 55.803 0.114 0.000 0.870 265 Q CB -0.286 28.513 28.738 0.102 0.000 0.945 265 Q HN 0.628 nan 8.270 nan 0.000 0.461 266 M N -0.211 119.421 119.600 0.054 0.000 2.492 266 M HA -0.005 4.477 4.480 0.003 0.000 0.262 266 M C 0.961 177.245 176.300 -0.026 0.000 1.090 266 M CA 0.949 56.270 55.300 0.035 0.000 1.110 266 M CB 0.432 33.036 32.600 0.007 0.000 1.407 266 M HN 0.114 nan 8.290 nan 0.000 0.470 267 L N -1.275 119.902 121.223 -0.077 0.000 3.066 267 L HA 0.223 4.565 4.340 0.003 0.000 0.265 267 L C 0.058 176.923 176.870 -0.009 0.000 1.232 267 L CA -0.374 54.289 54.840 -0.296 0.000 1.031 267 L CB -0.418 41.389 42.059 -0.418 0.000 1.379 267 L HN 0.176 nan 8.230 nan 0.000 0.563 268 H N -0.864 118.224 119.070 0.030 0.000 3.004 268 H HA -0.062 4.497 4.556 0.004 0.000 0.316 268 H C 0.867 176.225 175.328 0.050 0.000 1.014 268 H CA 0.620 56.690 56.048 0.037 0.000 1.454 268 H CB 0.537 30.316 29.762 0.028 0.000 1.472 268 H HN 0.096 nan 8.280 nan 0.000 0.571 269 Y N 1.730 122.093 120.300 0.105 0.000 2.081 269 Y HA -0.267 4.285 4.550 0.003 0.000 0.280 269 Y C 1.481 176.844 175.900 -0.894 0.000 1.163 269 Y CA 1.286 59.227 58.100 -0.265 0.000 1.135 269 Y CB 0.089 38.492 38.460 -0.096 0.000 0.970 269 Y HN 0.657 nan 8.280 nan 0.000 0.498 270 D N 0.139 120.353 120.400 -0.311 0.000 2.346 270 D HA 0.027 4.669 4.640 0.003 0.000 0.260 270 D C -1.885 174.259 176.300 -0.260 0.000 1.252 270 D CA -1.914 51.779 54.000 -0.511 0.000 0.895 270 D CB 1.112 41.856 40.800 -0.094 0.000 1.097 270 D HN 0.022 nan 8.370 nan 0.000 0.489 271 P HA -0.128 nan 4.420 nan 0.000 0.216 271 P C 0.550 177.829 177.300 -0.034 0.000 1.150 271 P CA 1.267 64.341 63.100 -0.044 0.000 0.843 271 P CB 0.192 31.924 31.700 0.052 0.000 0.787 272 N N -0.876 117.808 118.700 -0.027 0.000 2.309 272 N HA -0.097 4.645 4.740 0.003 0.000 0.182 272 N C 1.427 176.878 175.510 -0.098 0.000 1.018 272 N CA 0.683 53.716 53.050 -0.029 0.000 0.876 272 N CB -0.158 38.336 38.487 0.011 0.000 0.972 272 N HN 0.098 nan 8.380 nan 0.000 0.434 273 K N 0.655 120.917 120.400 -0.231 0.000 2.361 273 K HA 0.090 4.412 4.320 0.003 0.000 0.194 273 K C 0.381 176.745 176.600 -0.394 0.000 1.032 273 K CA -0.061 55.972 56.287 -0.423 0.000 1.048 273 K CB 0.323 32.312 32.500 -0.850 0.000 0.842 273 K HN 0.145 nan 8.250 nan 0.000 0.526 274 R N 1.850 122.220 120.500 -0.216 0.000 2.522 274 R HA 0.094 4.436 4.340 0.003 0.000 0.284 274 R C 0.220 176.529 176.300 0.015 0.000 1.032 274 R CA -0.064 56.022 56.100 -0.022 0.000 1.049 274 R CB 0.162 30.508 30.300 0.078 0.000 0.956 274 R HN 0.063 nan 8.270 nan 0.000 0.422 275 I N 3.370 123.976 120.570 0.060 0.000 2.880 275 I HA -0.128 4.044 4.170 0.003 0.000 0.296 275 I C 0.366 176.539 176.117 0.094 0.000 1.220 275 I CA 0.674 62.022 61.300 0.080 0.000 1.435 275 I CB 0.658 38.719 38.000 0.101 0.000 1.339 275 I HN 0.801 nan 8.210 nan 0.000 0.583 276 S N 5.696 121.456 115.700 0.099 0.000 2.652 276 S HA 0.473 4.945 4.470 0.003 0.000 0.270 276 S C 0.967 175.646 174.600 0.132 0.000 1.243 276 S CA -0.246 58.028 58.200 0.125 0.000 0.999 276 S CB 1.678 64.948 63.200 0.116 0.000 0.973 276 S HN 0.792 nan 8.310 nan 0.000 0.544 277 A N 1.103 124.012 122.820 0.148 0.000 1.933 277 A HA -0.069 4.253 4.320 0.003 0.000 0.218 277 A C 2.158 179.782 177.584 0.065 0.000 1.175 277 A CA 1.546 53.634 52.037 0.085 0.000 0.628 277 A CB -0.823 18.196 19.000 0.031 0.000 0.814 277 A HN 0.889 nan 8.150 nan 0.000 0.444 278 K N -0.444 120.008 120.400 0.086 0.000 2.057 278 K HA -0.068 4.254 4.320 0.003 0.000 0.206 278 K C 2.137 178.798 176.600 0.102 0.000 1.050 278 K CA 1.150 57.484 56.287 0.078 0.000 0.935 278 K CB -0.240 32.313 32.500 0.088 0.000 0.715 278 K HN 0.405 nan 8.250 nan 0.000 0.439 279 A N 0.803 123.693 122.820 0.118 0.000 1.930 279 A HA 0.031 4.353 4.320 0.003 0.000 0.215 279 A C 2.242 179.944 177.584 0.196 0.000 1.176 279 A CA 1.390 53.510 52.037 0.139 0.000 0.632 279 A CB -0.463 18.610 19.000 0.122 0.000 0.819 279 A HN 0.397 nan 8.150 nan 0.000 0.445 280 A N 0.107 123.045 122.820 0.197 0.000 1.940 280 A HA -0.090 4.232 4.320 0.003 0.000 0.219 280 A C 2.068 179.907 177.584 0.425 0.000 1.176 280 A CA 1.487 53.692 52.037 0.280 0.000 0.631 280 A CB -0.666 18.457 19.000 0.204 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.446 281 L N -1.073 120.292 121.223 0.236 0.000 2.187 281 L HA -0.202 4.140 4.340 0.003 0.000 0.213 281 L C 2.706 179.806 176.870 0.383 0.000 1.100 281 L CA 0.967 55.920 54.840 0.188 0.000 0.765 281 L CB -0.328 41.729 42.059 -0.004 0.000 0.904 281 L HN 0.453 nan 8.230 nan 0.000 0.437 282 A N -2.437 120.580 122.820 0.327 0.000 2.275 282 A HA -0.043 4.279 4.320 0.003 0.000 0.212 282 A C 0.946 178.710 177.584 0.300 0.000 1.201 282 A CA -0.133 52.068 52.037 0.273 0.000 0.843 282 A CB -0.502 18.607 19.000 0.181 0.000 0.873 282 A HN 0.306 nan 8.150 nan 0.000 0.492 283 H N 0.948 120.208 119.070 0.317 0.000 2.764 283 H HA 0.114 4.672 4.556 0.003 0.000 0.341 283 H C -1.725 173.722 175.328 0.198 0.000 1.072 283 H CA -1.360 54.827 56.048 0.230 0.000 1.444 283 H CB 1.208 31.088 29.762 0.197 0.000 1.458 283 H HN 0.017 nan 8.280 nan 0.000 0.572 284 P HA -0.205 nan 4.420 nan 0.000 0.221 284 P C 1.322 178.685 177.300 0.105 0.000 1.141 284 P CA 0.937 64.010 63.100 -0.044 0.000 0.794 284 P CB -0.314 31.286 31.700 -0.167 0.000 0.764 285 F N -0.717 119.320 119.950 0.145 0.000 2.269 285 F HA -0.082 4.447 4.527 0.003 0.000 0.301 285 F C 1.373 177.011 175.800 -0.270 0.000 1.082 285 F CA 1.235 59.168 58.000 -0.111 0.000 1.360 285 F CB -0.371 38.428 39.000 -0.335 0.000 1.041 285 F HN -0.224 nan 8.300 nan 0.000 0.512 286 F N -0.040 119.946 119.950 0.061 0.000 2.664 286 F HA 0.147 4.677 4.527 0.004 0.000 0.303 286 F C 2.226 177.895 175.800 -0.219 0.000 1.092 286 F CA -0.066 57.839 58.000 -0.159 0.000 1.305 286 F CB -0.933 38.062 39.000 -0.009 0.000 1.054 286 F HN 0.047 nan 8.300 nan 0.000 0.565 287 Q N 1.581 121.381 119.800 0.000 0.000 2.152 287 Q HA -0.244 4.098 4.340 0.003 0.000 0.206 287 Q C 0.452 176.403 176.000 -0.082 0.000 0.985 287 Q CA 2.437 58.223 55.803 -0.028 0.000 0.863 287 Q CB -0.208 28.516 28.738 -0.024 0.000 0.904 287 Q HN 0.581 nan 8.270 nan 0.000 0.422 288 D N -0.865 119.460 120.400 -0.125 0.000 2.368 288 D HA 0.092 4.734 4.640 0.003 0.000 0.218 288 D C 0.303 176.512 176.300 -0.152 0.000 1.112 288 D CA -0.265 53.660 54.000 -0.126 0.000 0.834 288 D CB 0.384 41.109 40.800 -0.124 0.000 0.953 288 D HN -0.034 nan 8.370 nan 0.000 0.505 289 V N 1.841 121.633 119.914 -0.204 0.000 2.540 289 V HA 0.209 4.331 4.120 0.003 0.000 0.297 289 V C 0.515 176.497 176.094 -0.187 0.000 1.024 289 V CA 0.653 62.811 62.300 -0.238 0.000 1.105 289 V CB 0.411 31.981 31.823 -0.423 0.000 0.938 289 V HN 0.537 nan 8.190 nan 0.000 0.482 290 T N 4.096 118.578 114.554 -0.120 0.000 2.870 290 T HA 0.501 4.853 4.350 0.003 0.000 0.277 290 T C -0.123 174.553 174.700 -0.040 0.000 1.000 290 T CA -0.808 61.248 62.100 -0.074 0.000 0.982 290 T CB 1.651 70.486 68.868 -0.055 0.000 1.249 290 T HN 0.521 nan 8.240 nan 0.000 0.589 291 K N 2.578 122.967 120.400 -0.018 0.000 2.800 291 K HA 0.326 4.648 4.320 0.003 0.000 0.185 291 K C -2.408 174.188 176.600 -0.007 0.000 1.082 291 K CA -1.809 54.481 56.287 0.006 0.000 0.978 291 K CB 0.565 33.079 32.500 0.024 0.000 1.364 291 K HN 0.578 nan 8.250 nan 0.000 0.592 292 P HA 0.112 nan 4.420 nan 0.000 0.272 292 P C -0.018 177.267 177.300 -0.026 0.000 1.240 292 P CA -0.470 62.615 63.100 -0.025 0.000 0.791 292 P CB 1.027 32.706 31.700 -0.034 0.000 0.978 293 V N 2.793 122.702 119.914 -0.008 0.000 2.539 293 V HA 0.285 4.407 4.120 0.003 0.000 0.292 293 V C -1.843 174.256 176.094 0.008 0.000 1.045 293 V CA -1.515 60.779 62.300 -0.010 0.000 0.945 293 V CB 0.886 32.698 31.823 -0.019 0.000 0.993 293 V HN 0.650 nan 8.190 nan 0.000 0.464 294 P HA 0.226 nan 4.420 nan 0.000 0.280 294 P C -0.178 177.202 177.300 0.133 0.000 1.244 294 P CA -0.108 63.029 63.100 0.062 0.000 0.784 294 P CB 0.685 32.292 31.700 -0.155 0.000 0.913 295 H N 2.232 121.404 119.070 0.170 0.000 2.547 295 H HA 0.289 4.847 4.556 0.003 0.000 0.266 295 H C 0.145 175.580 175.328 0.178 0.000 0.988 295 H CA 0.162 56.289 56.048 0.131 0.000 1.147 295 H CB -0.370 29.452 29.762 0.100 0.000 1.365 295 H HN 0.265 nan 8.280 nan 0.000 0.589 296 L N -0.598 120.870 121.223 0.407 0.000 2.456 296 L HA -0.211 4.131 4.340 0.003 0.000 0.574 296 L C -0.061 177.013 176.870 0.340 0.000 1.000 296 L CA 0.755 55.848 54.840 0.421 0.000 1.269 296 L CB -1.386 40.823 42.059 0.250 0.000 1.865 296 L HN 0.545 nan 8.230 nan 0.000 0.941 297 R N 0.000 120.810 120.500 0.517 0.000 2.786 297 R HA 0.000 4.342 4.340 0.003 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