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 1kpg_1_C DATA FIRST_RESID 3 DATA SEQUENCE DELKPHFANV QAHYDLSDDF FRLFLDPTQT YSCAYFERDD XTLQEAQIAK DATA SEQUENCE IDLALGKLGL QPGXTLLDVG CGWGATXXRA VEKYDVNVVG LTLSKNQANH DATA SEQUENCE VQQLVANSEN LRSKRVLLAG WEQFDEPVDR IVSIGAFEHF GHERYDAFFS DATA SEQUENCE LAHRLLPADG VXLLHTITGL HPKEIHERGL PXSFTFARFL KFIVTEIFPG DATA SEQUENCE GRLPSIPXVQ ECASANGFTV TRVQSLQPHY AKTLDLWSAA LQANKGQAIA DATA SEQUENCE LQSEEVYERY XKYLTGCAEX FRIGYIDVNQ FTCQK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.274 176.300 -0.044 0.000 2.045 3 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 3 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 4 E N 0.138 120.309 120.200 -0.048 0.000 2.158 4 E HA 0.071 4.421 4.350 0.000 0.000 0.191 4 E C 0.289 176.852 176.600 -0.063 0.000 0.982 4 E CA 0.719 57.096 56.400 -0.039 0.000 0.823 4 E CB 0.671 30.357 29.700 -0.023 0.000 0.766 4 E HN 0.279 nan 8.360 nan 0.000 0.468 5 L N 1.978 123.132 121.223 -0.115 0.000 2.377 5 L HA 0.323 4.663 4.340 0.000 0.000 0.270 5 L C -0.599 176.123 176.870 -0.247 0.000 0.991 5 L CA -0.566 54.162 54.840 -0.186 0.000 0.851 5 L CB 1.667 43.570 42.059 -0.260 0.000 1.218 5 L HN -0.200 nan 8.230 nan 0.000 0.420 6 K N 3.884 124.164 120.400 -0.200 0.000 2.297 6 K HA 0.358 4.678 4.320 0.000 0.000 0.286 6 K C -2.374 174.013 176.600 -0.355 0.000 1.053 6 K CA -1.704 54.477 56.287 -0.177 0.000 0.940 6 K CB 0.634 33.099 32.500 -0.059 0.000 1.019 6 K HN 0.184 nan 8.250 nan 0.000 0.475 7 P HA 0.000 nan 4.420 nan 0.000 0.269 7 P C -0.902 176.074 177.300 -0.541 0.000 1.209 7 P CA -0.064 62.607 63.100 -0.715 0.000 0.776 7 P CB 0.342 31.410 31.700 -1.052 0.000 0.876 8 H N 1.713 120.603 119.070 -0.299 0.000 2.966 8 H HA 0.138 4.694 4.556 0.000 0.000 0.217 8 H C 0.706 175.978 175.328 -0.093 0.000 1.906 8 H CA -0.105 55.874 56.048 -0.115 0.000 1.351 8 H CB -0.983 28.750 29.762 -0.048 0.000 1.722 8 H HN 0.428 nan 8.280 nan 0.000 0.562 9 F N 1.167 121.151 119.950 0.057 0.000 2.065 9 F HA -0.319 4.208 4.527 0.000 0.000 0.298 9 F C 2.610 178.451 175.800 0.069 0.000 1.112 9 F CA 1.198 59.222 58.000 0.040 0.000 1.212 9 F CB -0.352 38.654 39.000 0.011 0.000 0.975 9 F HN 0.534 nan 8.300 nan 0.000 0.476 10 A N 0.476 123.458 122.820 0.271 0.000 1.873 10 A HA -0.259 4.062 4.320 0.000 0.000 0.218 10 A C 2.112 179.784 177.584 0.146 0.000 1.193 10 A CA 2.231 54.371 52.037 0.172 0.000 0.629 10 A CB -0.974 18.101 19.000 0.125 0.000 0.826 10 A HN 0.403 nan 8.150 nan 0.000 0.447 11 N N -0.067 118.714 118.700 0.135 0.000 2.120 11 N HA -0.118 4.622 4.740 0.000 0.000 0.188 11 N C 1.729 177.340 175.510 0.169 0.000 1.024 11 N CA 1.667 54.789 53.050 0.120 0.000 0.852 11 N CB -0.559 37.978 38.487 0.083 0.000 1.003 11 N HN 0.300 nan 8.380 nan 0.000 0.424 12 V N 1.483 121.496 119.914 0.165 0.000 2.323 12 V HA -0.170 3.950 4.120 0.000 0.000 0.244 12 V C 2.218 178.480 176.094 0.281 0.000 1.041 12 V CA 1.413 63.814 62.300 0.167 0.000 1.025 12 V CB -0.545 31.288 31.823 0.017 0.000 0.656 12 V HN 0.293 nan 8.190 nan 0.000 0.451 13 Q N -0.081 119.858 119.800 0.233 0.000 2.226 13 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 13 Q C 2.375 178.499 176.000 0.206 0.000 0.975 13 Q CA 1.388 57.331 55.803 0.234 0.000 0.866 13 Q CB -0.406 28.451 28.738 0.198 0.000 0.915 13 Q HN 0.680 nan 8.270 nan 0.000 0.440 14 A N 0.322 123.245 122.820 0.172 0.000 1.948 14 A HA -0.277 4.043 4.320 0.000 0.000 0.220 14 A C 1.684 179.351 177.584 0.138 0.000 1.177 14 A CA 2.065 54.176 52.037 0.124 0.000 0.636 14 A CB -0.533 18.522 19.000 0.092 0.000 0.815 14 A HN 0.466 nan 8.150 nan 0.000 0.449 15 H N -2.676 116.432 119.070 0.062 0.000 2.297 15 H HA 0.062 4.618 4.556 0.000 0.000 0.317 15 H C 1.736 177.179 175.328 0.193 0.000 1.062 15 H CA 1.464 57.525 56.048 0.021 0.000 1.431 15 H CB -0.197 29.420 29.762 -0.242 0.000 1.452 15 H HN 0.454 nan 8.280 nan 0.000 0.565 16 Y N 0.152 120.751 120.300 0.499 0.000 2.483 16 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 16 Y C 1.070 177.188 175.900 0.364 0.000 1.143 16 Y CA 0.754 59.046 58.100 0.321 0.000 1.289 16 Y CB 0.184 38.648 38.460 0.005 0.000 0.983 16 Y HN 0.309 nan 8.280 nan 0.000 0.556 17 D N -0.450 120.189 120.400 0.398 0.000 2.388 17 D HA 0.030 4.670 4.640 0.000 0.000 0.221 17 D C 1.740 178.199 176.300 0.264 0.000 1.133 17 D CA 0.066 54.255 54.000 0.316 0.000 0.831 17 D CB 0.154 41.082 40.800 0.213 0.000 0.962 17 D HN 0.245 nan 8.370 nan 0.000 0.502 18 L N 0.280 121.686 121.223 0.304 0.000 1.989 18 L HA -0.057 4.283 4.340 0.000 0.000 0.211 18 L C 0.366 177.268 176.870 0.053 0.000 1.071 18 L CA 1.280 56.160 54.840 0.066 0.000 0.749 18 L CB 0.052 42.011 42.059 -0.167 0.000 0.890 18 L HN 0.011 nan 8.230 nan 0.000 0.431 19 S N -2.360 113.465 115.700 0.209 0.000 2.740 19 S HA 0.076 4.547 4.470 0.000 0.000 0.320 19 S C 0.028 174.791 174.600 0.273 0.000 0.781 19 S CA -0.392 57.914 58.200 0.177 0.000 0.746 19 S CB -0.492 62.740 63.200 0.052 0.000 0.982 19 S HN 0.306 nan 8.310 nan 0.000 0.525 20 D N 2.564 123.110 120.400 0.243 0.000 2.104 20 D HA -0.088 4.553 4.640 0.000 0.000 0.194 20 D C 1.373 177.627 176.300 -0.077 0.000 0.994 20 D CA 1.459 55.509 54.000 0.083 0.000 0.830 20 D CB -0.021 40.774 40.800 -0.008 0.000 0.959 20 D HN 0.684 nan 8.370 nan 0.000 0.452 21 D N -0.655 119.723 120.400 -0.037 0.000 2.221 21 D HA -0.154 4.487 4.640 0.000 0.000 0.204 21 D C 1.799 178.030 176.300 -0.116 0.000 0.982 21 D CA 0.382 54.333 54.000 -0.081 0.000 0.857 21 D CB -0.210 40.572 40.800 -0.030 0.000 0.934 21 D HN 0.213 nan 8.370 nan 0.000 0.475 22 F N 0.367 120.181 119.950 -0.227 0.000 2.098 22 F HA -0.097 4.430 4.527 0.000 0.000 0.294 22 F C 2.042 177.579 175.800 -0.439 0.000 1.107 22 F CA 1.099 58.899 58.000 -0.333 0.000 1.234 22 F CB -0.599 38.112 39.000 -0.482 0.000 1.002 22 F HN -0.184 nan 8.300 nan 0.000 0.472 23 F N 0.597 120.323 119.950 -0.373 0.000 2.202 23 F HA -0.149 4.378 4.527 0.000 0.000 0.301 23 F C 2.456 177.632 175.800 -1.040 0.000 1.082 23 F CA 1.274 58.754 58.000 -0.867 0.000 1.313 23 F CB -0.549 37.977 39.000 -0.791 0.000 1.024 23 F HN -0.154 nan 8.300 nan 0.000 0.495 24 R N 0.259 120.429 120.500 -0.548 0.000 2.293 24 R HA -0.108 4.232 4.340 0.000 0.000 0.219 24 R C 1.840 177.898 176.300 -0.404 0.000 1.091 24 R CA 0.636 56.454 56.100 -0.470 0.000 1.004 24 R CB -0.342 29.762 30.300 -0.326 0.000 0.865 24 R HN 0.384 nan 8.270 nan 0.000 0.469 25 L N -0.253 120.694 121.223 -0.460 0.000 2.395 25 L HA -0.051 4.289 4.340 0.000 0.000 0.218 25 L C 1.287 178.084 176.870 -0.122 0.000 1.130 25 L CA 0.885 55.548 54.840 -0.296 0.000 0.826 25 L CB -0.014 41.822 42.059 -0.372 0.000 0.941 25 L HN 0.268 nan 8.230 nan 0.000 0.451 26 F N -3.389 116.391 119.950 -0.282 0.000 2.912 26 F HA 0.372 4.899 4.527 0.000 0.000 0.357 26 F C 0.411 176.111 175.800 -0.167 0.000 1.003 26 F CA -0.801 57.103 58.000 -0.160 0.000 1.132 26 F CB -0.180 38.738 39.000 -0.138 0.000 1.055 26 F HN -0.315 nan 8.300 nan 0.000 0.572 27 L N 2.975 123.800 121.223 -0.662 0.000 2.456 27 L HA 0.238 4.578 4.340 0.000 0.000 0.257 27 L C 0.483 177.282 176.870 -0.118 0.000 1.162 27 L CA -0.901 53.658 54.840 -0.467 0.000 0.808 27 L CB 0.400 42.039 42.059 -0.701 0.000 1.136 27 L HN 0.243 nan 8.230 nan 0.000 0.466 28 D N 0.773 121.212 120.400 0.065 0.000 2.371 28 D HA 0.058 4.699 4.640 0.000 0.000 0.242 28 D C -2.136 174.149 176.300 -0.025 0.000 1.218 28 D CA -1.415 52.627 54.000 0.070 0.000 0.945 28 D CB 0.778 41.658 40.800 0.134 0.000 1.137 28 D HN 0.186 nan 8.370 nan 0.000 0.464 29 P HA -0.166 nan 4.420 nan 0.000 0.216 29 P C 1.457 178.743 177.300 -0.023 0.000 1.150 29 P CA 2.515 65.595 63.100 -0.033 0.000 0.843 29 P CB -0.216 31.482 31.700 -0.004 0.000 0.787 30 T N -4.481 110.083 114.554 0.017 0.000 3.051 30 T HA -0.115 4.235 4.350 0.000 0.000 0.269 30 T C 0.831 175.563 174.700 0.053 0.000 1.127 30 T CA 0.437 62.568 62.100 0.053 0.000 1.107 30 T CB -0.840 68.072 68.868 0.073 0.000 0.898 30 T HN 0.038 nan 8.240 nan 0.000 0.517 31 Q N 0.379 120.159 119.800 -0.032 0.000 2.494 31 Q HA -0.125 4.215 4.340 0.000 0.000 0.266 31 Q C -0.270 175.807 176.000 0.128 0.000 1.053 31 Q CA 1.026 56.758 55.803 -0.117 0.000 1.029 31 Q CB -3.058 25.507 28.738 -0.289 0.000 1.423 31 Q HN 0.654 nan 8.270 nan 0.000 0.516 32 T N 1.157 115.811 114.554 0.167 0.000 2.870 32 T HA 0.185 4.535 4.350 0.000 0.000 0.300 32 T C 0.007 174.945 174.700 0.397 0.000 0.989 32 T CA 0.030 62.287 62.100 0.261 0.000 1.139 32 T CB 0.379 69.370 68.868 0.205 0.000 0.920 32 T HN 0.150 nan 8.240 nan 0.000 0.537 33 Y N 4.470 124.943 120.300 0.288 0.000 2.553 33 Y HA 0.446 4.996 4.550 0.000 0.000 0.369 33 Y C 0.056 176.238 175.900 0.469 0.000 0.964 33 Y CA -1.319 56.989 58.100 0.346 0.000 1.156 33 Y CB -0.670 38.012 38.460 0.369 0.000 1.218 33 Y HN 0.793 nan 8.280 nan 0.000 0.630 34 S N -0.715 115.424 115.700 0.731 0.000 2.636 34 S HA 0.236 4.706 4.470 0.000 0.000 0.268 34 S C -1.036 173.648 174.600 0.141 0.000 1.159 34 S CA -0.997 57.450 58.200 0.413 0.000 0.815 34 S CB 0.854 64.075 63.200 0.035 0.000 1.130 34 S HN 0.328 nan 8.310 nan 0.000 0.471 35 C N 2.508 121.561 119.300 -0.411 0.000 2.592 35 C HA 0.580 5.041 4.460 0.000 0.000 0.408 35 C C 1.236 176.046 174.990 -0.299 0.000 1.436 35 C CA 0.549 59.054 59.018 -0.854 0.000 1.595 35 C CB -1.881 25.181 27.740 -1.130 0.000 2.487 35 C HN 1.062 nan 8.230 nan 0.000 0.610 36 A N 5.510 128.170 122.820 -0.266 0.000 2.296 36 A HA 0.501 4.821 4.320 0.000 0.000 0.264 36 A C -0.819 176.614 177.584 -0.252 0.000 1.097 36 A CA -0.220 51.663 52.037 -0.258 0.000 0.811 36 A CB 0.196 18.936 19.000 -0.434 0.000 1.072 36 A HN 1.083 nan 8.150 nan 0.000 0.495 37 Y N 0.720 120.698 120.300 -0.535 0.000 2.526 37 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 37 Y C -1.345 174.229 175.900 -0.544 0.000 0.995 37 Y CA -1.937 55.803 58.100 -0.600 0.000 1.304 37 Y CB 0.361 38.573 38.460 -0.414 0.000 1.096 37 Y HN 0.436 nan 8.280 nan 0.000 0.499 38 F N 5.318 125.058 119.950 -0.351 0.000 2.661 38 F HA 0.164 4.691 4.527 0.000 0.000 0.356 38 F C 1.470 177.033 175.800 -0.395 0.000 1.244 38 F CA -0.174 57.704 58.000 -0.203 0.000 1.290 38 F CB -0.026 39.018 39.000 0.073 0.000 1.677 38 F HN 0.617 nan 8.300 nan 0.000 0.649 39 E N 0.348 120.067 120.200 -0.801 0.000 2.409 39 E HA -0.126 4.224 4.350 0.000 0.000 0.198 39 E C 0.721 177.182 176.600 -0.233 0.000 1.024 39 E CA 0.530 56.476 56.400 -0.757 0.000 0.861 39 E CB 0.311 29.498 29.700 -0.855 0.000 0.788 39 E HN 0.414 nan 8.360 nan 0.000 0.521 40 R N 1.344 121.770 120.500 -0.124 0.000 2.473 40 R HA 0.031 4.371 4.340 0.000 0.000 0.303 40 R C -0.560 175.771 176.300 0.051 0.000 1.002 40 R CA -0.258 55.825 56.100 -0.029 0.000 0.884 40 R CB 0.972 31.252 30.300 -0.034 0.000 1.173 40 R HN 0.105 nan 8.270 nan 0.000 0.464 41 D N 1.325 121.754 120.400 0.049 0.000 2.411 41 D HA -0.166 4.474 4.640 0.000 0.000 0.226 41 D C 0.271 176.597 176.300 0.043 0.000 0.988 41 D CA 0.841 54.870 54.000 0.048 0.000 0.938 41 D CB 0.105 40.900 40.800 -0.009 0.000 0.883 41 D HN 0.524 nan 8.370 nan 0.000 0.525 45 L N 0.992 122.305 121.223 0.150 0.000 2.042 45 L HA 0.020 4.360 4.340 0.000 0.000 0.210 45 L C 2.798 179.674 176.870 0.010 0.000 1.076 45 L CA 2.481 57.383 54.840 0.103 0.000 0.749 45 L CB -0.963 41.210 42.059 0.191 0.000 0.893 45 L HN 0.908 nan 8.230 nan 0.000 0.432 46 Q N -0.626 119.199 119.800 0.043 0.000 2.061 46 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 46 Q C 2.047 178.037 176.000 -0.016 0.000 0.984 46 Q CA 2.260 58.078 55.803 0.026 0.000 0.846 46 Q CB -0.104 28.655 28.738 0.034 0.000 0.902 46 Q HN 0.688 nan 8.270 nan 0.000 0.421 47 E N -0.143 120.039 120.200 -0.031 0.000 2.072 47 E HA -0.170 4.180 4.350 0.000 0.000 0.191 47 E C 1.902 178.424 176.600 -0.130 0.000 0.985 47 E CA 0.893 57.260 56.400 -0.054 0.000 0.801 47 E CB -0.143 29.536 29.700 -0.035 0.000 0.750 47 E HN 0.459 nan 8.360 nan 0.000 0.452 48 A N 1.211 123.878 122.820 -0.255 0.000 1.969 48 A HA -0.187 4.134 4.320 0.000 0.000 0.218 48 A C 2.101 179.499 177.584 -0.310 0.000 1.169 48 A CA 1.036 52.780 52.037 -0.489 0.000 0.635 48 A CB -0.172 18.064 19.000 -1.273 0.000 0.810 48 A HN 0.089 nan 8.150 nan 0.000 0.445 49 Q N -0.518 119.174 119.800 -0.180 0.000 2.123 49 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 49 Q C 2.054 178.041 176.000 -0.022 0.000 0.966 49 Q CA 0.872 56.637 55.803 -0.063 0.000 0.845 49 Q CB -0.311 28.442 28.738 0.024 0.000 0.907 49 Q HN 0.602 nan 8.270 nan 0.000 0.439 50 I N 0.586 121.144 120.570 -0.020 0.000 2.315 50 I HA -0.154 4.016 4.170 0.000 0.000 0.248 50 I C 2.208 178.337 176.117 0.021 0.000 1.117 50 I CA 1.008 62.316 61.300 0.013 0.000 1.404 50 I CB -1.371 36.636 38.000 0.013 0.000 1.071 50 I HN 0.003 nan 8.210 nan 0.000 0.419 51 A N 0.584 123.397 122.820 -0.012 0.000 1.972 51 A HA -0.210 4.110 4.320 0.000 0.000 0.219 51 A C 2.406 180.067 177.584 0.128 0.000 1.169 51 A CA 1.480 53.536 52.037 0.032 0.000 0.635 51 A CB -0.435 18.519 19.000 -0.076 0.000 0.810 51 A HN 0.270 nan 8.150 nan 0.000 0.446 52 K N 0.336 120.776 120.400 0.067 0.000 2.062 52 K HA -0.027 4.293 4.320 0.000 0.000 0.205 52 K C 1.794 178.404 176.600 0.017 0.000 1.051 52 K CA 1.401 57.715 56.287 0.045 0.000 0.941 52 K CB -0.408 32.090 32.500 -0.002 0.000 0.719 52 K HN 0.527 nan 8.250 nan 0.000 0.440 53 I N 1.532 122.115 120.570 0.021 0.000 2.226 53 I HA -0.274 3.896 4.170 0.000 0.000 0.245 53 I C 1.811 177.939 176.117 0.019 0.000 1.100 53 I CA 1.366 62.674 61.300 0.013 0.000 1.374 53 I CB -0.346 37.675 38.000 0.034 0.000 1.057 53 I HN 0.121 nan 8.210 nan 0.000 0.413 54 D N 0.645 121.087 120.400 0.071 0.000 2.178 54 D HA -0.146 4.494 4.640 0.000 0.000 0.202 54 D C 2.003 178.341 176.300 0.063 0.000 0.974 54 D CA 0.980 55.051 54.000 0.118 0.000 0.841 54 D CB -0.144 40.747 40.800 0.152 0.000 0.953 54 D HN 0.184 nan 8.370 nan 0.000 0.478 55 L N 0.693 121.938 121.223 0.037 0.000 2.056 55 L HA -0.035 4.305 4.340 0.000 0.000 0.207 55 L C 2.048 178.877 176.870 -0.069 0.000 1.078 55 L CA 1.666 56.488 54.840 -0.030 0.000 0.749 55 L CB -0.646 41.316 42.059 -0.162 0.000 0.901 55 L HN -0.048 nan 8.230 nan 0.000 0.433 56 A N -0.433 122.349 122.820 -0.063 0.000 1.855 56 A HA -0.105 4.215 4.320 0.000 0.000 0.215 56 A C 2.220 179.740 177.584 -0.106 0.000 1.191 56 A CA 1.801 53.797 52.037 -0.068 0.000 0.613 56 A CB -0.921 18.055 19.000 -0.039 0.000 0.829 56 A HN 0.464 nan 8.150 nan 0.000 0.442 57 L N -0.481 120.645 121.223 -0.162 0.000 2.131 57 L HA -0.103 4.237 4.340 0.000 0.000 0.210 57 L C 2.627 179.325 176.870 -0.286 0.000 1.092 57 L CA 0.915 55.562 54.840 -0.321 0.000 0.759 57 L CB -0.732 40.948 42.059 -0.632 0.000 0.903 57 L HN 0.506 nan 8.230 nan 0.000 0.435 58 G N -0.066 108.652 108.800 -0.136 0.000 2.625 58 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 58 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 58 G C 1.516 176.401 174.900 -0.026 0.000 1.132 58 G CA 0.239 45.327 45.100 -0.020 0.000 0.782 58 G HN 0.359 nan 8.290 nan 0.000 0.538 59 K N -0.456 119.910 120.400 -0.056 0.000 2.374 59 K HA 0.350 4.670 4.320 0.000 0.000 0.196 59 K C 1.565 178.140 176.600 -0.040 0.000 1.023 59 K CA -0.200 56.062 56.287 -0.042 0.000 1.103 59 K CB 0.339 32.807 32.500 -0.053 0.000 0.848 59 K HN 0.240 nan 8.250 nan 0.000 0.528 60 L N -0.061 121.126 121.223 -0.060 0.000 2.567 60 L HA 0.167 4.507 4.340 0.000 0.000 0.225 60 L C 0.816 177.670 176.870 -0.026 0.000 1.119 60 L CA 0.070 54.880 54.840 -0.050 0.000 0.871 60 L CB 0.051 42.060 42.059 -0.084 0.000 1.036 60 L HN 0.318 nan 8.230 nan 0.000 0.459 61 G N 1.674 110.466 108.800 -0.012 0.000 2.314 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 61 G C 0.143 175.055 174.900 0.019 0.000 1.059 61 G CA -0.125 44.983 45.100 0.013 0.000 0.982 61 G HN 0.227 nan 8.290 nan 0.000 0.505 62 L N -0.459 120.775 121.223 0.018 0.000 2.456 62 L HA 0.366 4.706 4.340 0.000 0.000 0.272 62 L C 0.599 177.518 176.870 0.082 0.000 1.189 62 L CA 0.122 54.985 54.840 0.038 0.000 0.846 62 L CB 0.674 42.741 42.059 0.015 0.000 1.111 62 L HN 0.260 nan 8.230 nan 0.000 0.475 63 Q N 2.168 122.008 119.800 0.067 0.000 2.389 63 Q HA 0.437 4.777 4.340 0.000 0.000 0.277 63 Q C -2.391 173.645 176.000 0.060 0.000 1.082 63 Q CA -1.985 53.855 55.803 0.062 0.000 0.810 63 Q CB 2.036 30.799 28.738 0.041 0.000 1.374 63 Q HN 0.309 nan 8.270 nan 0.000 0.422 64 P HA 0.245 nan 4.420 nan 0.000 0.264 64 P C 0.074 177.397 177.300 0.038 0.000 1.183 64 P CA 1.074 64.202 63.100 0.047 0.000 0.763 64 P CB 0.317 32.038 31.700 0.035 0.000 0.807 68 L N 4.171 125.406 121.223 0.019 0.000 2.307 68 L HA 0.867 5.207 4.340 0.000 0.000 0.282 68 L C -1.032 175.829 176.870 -0.015 0.000 1.051 68 L CA -0.702 54.137 54.840 -0.002 0.000 0.804 68 L CB 1.038 43.084 42.059 -0.021 0.000 1.197 68 L HN 0.637 nan 8.230 nan 0.000 0.431 69 L N 4.916 126.122 121.223 -0.028 0.000 2.287 69 L HA 0.491 4.831 4.340 0.000 0.000 0.287 69 L C -0.989 175.834 176.870 -0.078 0.000 1.022 69 L CA 0.060 54.848 54.840 -0.086 0.000 0.814 69 L CB 1.075 43.078 42.059 -0.093 0.000 1.217 69 L HN 0.680 nan 8.230 nan 0.000 0.420 70 D N 4.541 124.883 120.400 -0.097 0.000 2.454 70 D HA 0.198 4.838 4.640 0.000 0.000 0.225 70 D C -0.939 175.320 176.300 -0.068 0.000 1.081 70 D CA -0.259 53.700 54.000 -0.068 0.000 0.864 70 D CB 1.276 42.039 40.800 -0.062 0.000 1.040 70 D HN 0.294 nan 8.370 nan 0.000 0.517 71 V N 3.590 123.497 119.914 -0.012 0.000 2.387 71 V HA 0.481 4.601 4.120 0.000 0.000 0.260 71 V C 1.279 177.391 176.094 0.031 0.000 1.054 71 V CA 0.208 62.539 62.300 0.052 0.000 0.967 71 V CB 0.543 32.482 31.823 0.194 0.000 1.036 71 V HN 0.852 nan 8.190 nan 0.000 0.481 72 G N 3.839 112.628 108.800 -0.019 0.000 2.520 72 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 72 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 72 G C 0.585 175.393 174.900 -0.153 0.000 1.140 72 G CA -0.061 44.978 45.100 -0.102 0.000 1.012 72 G HN 1.320 nan 8.290 nan 0.000 0.511 73 C N -0.264 118.953 119.300 -0.140 0.000 2.466 73 C HA 0.480 4.940 4.460 0.000 0.000 0.283 73 C C 2.615 177.516 174.990 -0.148 0.000 1.472 73 C CA 0.524 59.471 59.018 -0.118 0.000 1.765 73 C CB -1.425 26.265 27.740 -0.083 0.000 1.724 73 C HN 2.505 nan 8.230 nan 0.000 0.560 74 G N 0.234 108.860 108.800 -0.289 0.000 2.596 74 G HA2 -0.335 3.625 3.960 0.000 0.000 0.295 74 G HA3 -0.335 3.625 3.960 0.000 0.000 0.295 74 G C 0.277 174.949 174.900 -0.379 0.000 1.240 74 G CA 0.501 45.342 45.100 -0.431 0.000 0.985 74 G HN 0.577 nan 8.290 nan 0.000 0.555 75 W N 2.675 123.978 121.300 0.006 0.000 3.447 75 W HA 0.399 5.059 4.660 0.000 0.000 0.348 75 W C 1.817 178.426 176.519 0.151 0.000 1.220 75 W CA 0.616 58.007 57.345 0.076 0.000 1.809 75 W CB -0.811 28.620 29.460 -0.048 0.000 1.040 75 W HN 1.855 nan 8.180 nan 0.000 0.735 76 G N 0.402 109.313 108.800 0.185 0.000 2.162 76 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 76 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 76 G C 1.295 176.268 174.900 0.122 0.000 0.976 76 G CA 0.524 45.703 45.100 0.132 0.000 0.655 76 G HN 0.340 nan 8.290 nan 0.000 0.533 77 A N -0.572 122.333 122.820 0.142 0.000 1.933 77 A HA 0.292 4.613 4.320 0.000 0.000 0.218 77 A C 1.843 179.473 177.584 0.076 0.000 1.175 77 A CA 2.350 54.454 52.037 0.112 0.000 0.628 77 A CB -0.461 18.611 19.000 0.119 0.000 0.814 77 A HN 0.791 nan 8.150 nan 0.000 0.444 82 A N 0.814 123.728 122.820 0.158 0.000 1.902 82 A HA -0.005 4.315 4.320 0.000 0.000 0.217 82 A C 1.827 179.530 177.584 0.198 0.000 1.181 82 A CA 1.963 54.105 52.037 0.176 0.000 0.623 82 A CB -0.610 18.402 19.000 0.020 0.000 0.818 82 A HN 0.101 nan 8.150 nan 0.000 0.443 83 V N -0.459 119.525 119.914 0.116 0.000 2.307 83 V HA -0.204 3.916 4.120 0.000 0.000 0.245 83 V C 2.531 178.673 176.094 0.080 0.000 1.045 83 V CA 2.334 64.687 62.300 0.087 0.000 1.024 83 V CB -0.729 31.128 31.823 0.056 0.000 0.651 83 V HN 0.597 nan 8.190 nan 0.000 0.449 84 E N -0.088 120.156 120.200 0.073 0.000 2.051 84 E HA -0.162 4.188 4.350 0.000 0.000 0.192 84 E C 2.318 178.921 176.600 0.005 0.000 0.991 84 E CA 1.157 57.580 56.400 0.039 0.000 0.799 84 E CB -0.066 29.656 29.700 0.036 0.000 0.748 84 E HN 0.233 nan 8.360 nan 0.000 0.449 85 K N -0.987 119.415 120.400 0.003 0.000 2.242 85 K HA 0.024 4.344 4.320 0.000 0.000 0.200 85 K C 1.246 177.619 176.600 -0.377 0.000 1.050 85 K CA 0.729 56.894 56.287 -0.203 0.000 0.981 85 K CB 0.210 32.526 32.500 -0.307 0.000 0.795 85 K HN 0.251 nan 8.250 nan 0.000 0.477 86 Y N 0.142 120.447 120.300 0.009 0.000 2.444 86 Y HA 0.100 4.650 4.550 0.000 0.000 0.249 86 Y C 0.072 175.977 175.900 0.009 0.000 1.134 86 Y CA -0.511 57.594 58.100 0.009 0.000 1.261 86 Y CB 0.405 38.871 38.460 0.009 0.000 1.143 86 Y HN 0.092 nan 8.280 nan 0.000 0.523 87 D N 0.566 121.037 120.400 0.117 0.000 2.746 87 D HA -0.144 4.496 4.640 0.000 0.000 0.236 87 D C -0.660 175.687 176.300 0.079 0.000 1.129 87 D CA 0.810 54.855 54.000 0.074 0.000 0.691 87 D CB -1.002 39.824 40.800 0.043 0.000 1.077 87 D HN 0.174 nan 8.370 nan 0.000 0.432 88 V N -2.176 117.795 119.914 0.094 0.000 2.881 88 V HA 0.712 4.832 4.120 0.000 0.000 0.316 88 V C 0.630 176.756 176.094 0.053 0.000 1.070 88 V CA -0.965 61.376 62.300 0.068 0.000 0.976 88 V CB 1.955 33.816 31.823 0.063 0.000 1.038 88 V HN 0.166 nan 8.190 nan 0.000 0.446 89 N N 0.713 119.439 118.700 0.043 0.000 2.483 89 N HA 0.679 5.419 4.740 0.000 0.000 0.269 89 N C -0.505 175.025 175.510 0.035 0.000 1.209 89 N CA -0.244 52.829 53.050 0.039 0.000 0.969 89 N CB 1.700 40.211 38.487 0.040 0.000 1.173 89 N HN 0.969 nan 8.380 nan 0.000 0.475 90 V N -2.240 117.692 119.914 0.031 0.000 3.114 90 V HA 0.790 4.910 4.120 0.000 0.000 0.308 90 V C -1.030 175.073 176.094 0.015 0.000 1.168 90 V CA -0.835 61.475 62.300 0.017 0.000 1.015 90 V CB 1.871 33.700 31.823 0.010 0.000 1.050 90 V HN 0.304 nan 8.190 nan 0.000 0.433 91 V N 1.838 121.744 119.914 -0.015 0.000 2.569 91 V HA 0.860 4.980 4.120 0.000 0.000 0.301 91 V C 0.549 176.577 176.094 -0.110 0.000 1.044 91 V CA 0.282 62.558 62.300 -0.041 0.000 0.874 91 V CB 1.591 33.391 31.823 -0.040 0.000 1.002 91 V HN 1.398 nan 8.190 nan 0.000 0.424 92 G N 4.195 112.943 108.800 -0.085 0.000 2.416 92 G HA2 0.743 4.704 3.960 0.000 0.000 0.329 92 G HA3 0.743 4.704 3.960 0.000 0.000 0.329 92 G C -1.488 173.346 174.900 -0.109 0.000 1.173 92 G CA -0.545 44.496 45.100 -0.097 0.000 0.929 92 G HN 0.456 nan 8.290 nan 0.000 0.475 93 L N 0.930 122.081 121.223 -0.121 0.000 2.346 93 L HA 0.823 5.163 4.340 0.000 0.000 0.276 93 L C 0.330 177.150 176.870 -0.083 0.000 1.006 93 L CA -0.679 54.106 54.840 -0.092 0.000 0.817 93 L CB 2.261 44.262 42.059 -0.098 0.000 1.272 93 L HN 0.566 nan 8.230 nan 0.000 0.421 94 T N 2.067 116.577 114.554 -0.073 0.000 2.942 94 T HA 0.498 4.848 4.350 0.000 0.000 0.327 94 T C 0.300 174.967 174.700 -0.056 0.000 1.360 94 T CA -0.458 61.569 62.100 -0.121 0.000 1.055 94 T CB 0.871 69.629 68.868 -0.185 0.000 1.261 94 T HN 0.519 nan 8.240 nan 0.000 0.485 95 L N 2.135 123.303 121.223 -0.091 0.000 2.567 95 L HA 0.313 4.653 4.340 0.000 0.000 0.225 95 L C 1.340 178.300 176.870 0.150 0.000 1.119 95 L CA -0.049 54.819 54.840 0.046 0.000 0.871 95 L CB 0.249 42.203 42.059 -0.174 0.000 1.036 95 L HN 0.529 nan 8.230 nan 0.000 0.459 96 S N 0.364 116.066 115.700 0.005 0.000 2.474 96 S HA 0.135 4.605 4.470 0.000 0.000 0.276 96 S C 1.186 175.812 174.600 0.043 0.000 1.227 96 S CA -0.493 57.724 58.200 0.028 0.000 1.050 96 S CB 0.960 64.097 63.200 -0.106 0.000 0.939 96 S HN 0.171 nan 8.310 nan 0.000 0.490 97 K N 3.867 124.321 120.400 0.090 0.000 2.057 97 K HA -0.092 4.229 4.320 0.000 0.000 0.206 97 K C 1.492 178.148 176.600 0.094 0.000 1.050 97 K CA 1.302 57.636 56.287 0.078 0.000 0.935 97 K CB -0.211 32.332 32.500 0.072 0.000 0.715 97 K HN 0.572 nan 8.250 nan 0.000 0.439 98 N N 1.372 120.153 118.700 0.135 0.000 2.120 98 N HA -0.153 4.587 4.740 0.000 0.000 0.188 98 N C 1.805 177.441 175.510 0.209 0.000 1.024 98 N CA 1.236 54.411 53.050 0.208 0.000 0.852 98 N CB -0.211 38.462 38.487 0.311 0.000 1.003 98 N HN 0.301 nan 8.380 nan 0.000 0.424 99 Q N 0.362 120.170 119.800 0.014 0.000 2.084 99 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 99 Q C 2.118 178.118 176.000 0.001 0.000 0.978 99 Q CA 1.479 57.162 55.803 -0.200 0.000 0.844 99 Q CB -0.185 28.178 28.738 -0.625 0.000 0.898 99 Q HN 0.393 nan 8.270 nan 0.000 0.426 100 A N 1.548 124.369 122.820 0.001 0.000 1.908 100 A HA -0.253 4.067 4.320 0.000 0.000 0.218 100 A C 1.682 179.309 177.584 0.072 0.000 1.181 100 A CA 1.877 53.931 52.037 0.029 0.000 0.627 100 A CB -0.806 18.212 19.000 0.030 0.000 0.818 100 A HN 0.428 nan 8.150 nan 0.000 0.445 101 N N -1.854 116.909 118.700 0.104 0.000 2.120 101 N HA -0.203 4.537 4.740 0.000 0.000 0.188 101 N C 1.853 177.451 175.510 0.147 0.000 1.024 101 N CA 1.355 54.473 53.050 0.114 0.000 0.852 101 N CB -0.290 38.272 38.487 0.125 0.000 1.003 101 N HN 0.744 nan 8.380 nan 0.000 0.424 102 H N 0.723 119.875 119.070 0.136 0.000 2.321 102 H HA -0.011 4.545 4.556 0.000 0.000 0.300 102 H C 1.825 177.229 175.328 0.127 0.000 1.087 102 H CA 1.356 57.507 56.048 0.171 0.000 1.319 102 H CB -0.205 29.765 29.762 0.346 0.000 1.379 102 H HN -0.056 nan 8.280 nan 0.000 0.501 103 V N 0.523 120.504 119.914 0.112 0.000 2.515 103 V HA -0.199 3.921 4.120 0.000 0.000 0.250 103 V C 2.405 178.488 176.094 -0.017 0.000 1.058 103 V CA 1.805 64.120 62.300 0.024 0.000 1.064 103 V CB -0.593 31.265 31.823 0.059 0.000 0.675 103 V HN 0.408 nan 8.190 nan 0.000 0.461 104 Q N 0.707 120.511 119.800 0.006 0.000 2.170 104 Q HA -0.232 4.109 4.340 0.000 0.000 0.203 104 Q C 2.265 178.253 176.000 -0.020 0.000 0.976 104 Q CA 1.958 57.763 55.803 0.003 0.000 0.858 104 Q CB -0.478 28.272 28.738 0.020 0.000 0.907 104 Q HN 0.741 nan 8.270 nan 0.000 0.433 105 Q N -0.363 119.406 119.800 -0.051 0.000 2.123 105 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 105 Q C 1.974 177.920 176.000 -0.089 0.000 0.966 105 Q CA 1.175 56.936 55.803 -0.070 0.000 0.845 105 Q CB -0.167 28.515 28.738 -0.093 0.000 0.907 105 Q HN 0.549 nan 8.270 nan 0.000 0.439 106 L N 0.436 121.579 121.223 -0.134 0.000 2.083 106 L HA -0.162 4.178 4.340 0.000 0.000 0.209 106 L C 2.586 179.433 176.870 -0.038 0.000 1.083 106 L CA 0.844 55.628 54.840 -0.094 0.000 0.752 106 L CB -0.409 41.597 42.059 -0.089 0.000 0.899 106 L HN 0.056 nan 8.230 nan 0.000 0.433 107 V N -0.003 119.895 119.914 -0.026 0.000 2.307 107 V HA -0.243 3.877 4.120 0.000 0.000 0.245 107 V C 2.736 178.827 176.094 -0.005 0.000 1.045 107 V CA 1.773 64.069 62.300 -0.006 0.000 1.024 107 V CB -0.814 31.010 31.823 0.002 0.000 0.651 107 V HN 0.466 nan 8.190 nan 0.000 0.449 108 A N 0.375 123.190 122.820 -0.009 0.000 1.972 108 A HA -0.187 4.133 4.320 0.000 0.000 0.219 108 A C 1.836 179.417 177.584 -0.005 0.000 1.169 108 A CA 1.892 53.926 52.037 -0.005 0.000 0.635 108 A CB -0.484 18.513 19.000 -0.005 0.000 0.810 108 A HN 0.621 nan 8.150 nan 0.000 0.446 109 N N -0.258 118.435 118.700 -0.012 0.000 2.280 109 N HA 0.055 4.795 4.740 0.000 0.000 0.192 109 N C 0.344 175.851 175.510 -0.004 0.000 1.109 109 N CA 0.338 53.383 53.050 -0.009 0.000 0.855 109 N CB 0.195 38.673 38.487 -0.015 0.000 0.974 109 N HN 0.339 nan 8.380 nan 0.000 0.482 110 S N 0.603 116.302 115.700 -0.002 0.000 2.576 110 S HA 0.107 4.577 4.470 0.000 0.000 0.276 110 S C 0.916 175.520 174.600 0.005 0.000 1.339 110 S CA -0.128 58.074 58.200 0.003 0.000 1.039 110 S CB 1.048 64.252 63.200 0.007 0.000 0.902 110 S HN 0.168 nan 8.310 nan 0.000 0.516 111 E N 2.116 122.320 120.200 0.007 0.000 2.498 111 E HA 0.120 4.470 4.350 0.000 0.000 0.203 111 E C -0.243 176.362 176.600 0.009 0.000 1.013 111 E CA -0.178 56.226 56.400 0.007 0.000 0.927 111 E CB 0.199 29.903 29.700 0.006 0.000 1.012 111 E HN 0.630 nan 8.360 nan 0.000 0.482 112 N N 0.779 119.485 118.700 0.011 0.000 2.514 112 N HA 0.083 4.823 4.740 0.000 0.000 0.277 112 N C 0.707 176.225 175.510 0.015 0.000 1.126 112 N CA -0.094 52.965 53.050 0.014 0.000 0.978 112 N CB 0.729 39.227 38.487 0.018 0.000 1.106 112 N HN -0.025 nan 8.380 nan 0.000 0.461 113 L N 1.441 122.673 121.223 0.014 0.000 2.362 113 L HA 0.033 4.373 4.340 0.000 0.000 0.219 113 L C 1.014 177.895 176.870 0.019 0.000 1.134 113 L CA 0.521 55.370 54.840 0.015 0.000 0.807 113 L CB -0.357 41.710 42.059 0.013 0.000 0.927 113 L HN 0.459 nan 8.230 nan 0.000 0.447 114 R N 0.797 121.310 120.500 0.022 0.000 2.734 114 R HA 0.056 4.396 4.340 0.000 0.000 0.266 114 R C 0.414 176.730 176.300 0.026 0.000 1.044 114 R CA 0.060 56.176 56.100 0.026 0.000 1.128 114 R CB 0.371 30.691 30.300 0.032 0.000 1.010 114 R HN -0.052 nan 8.270 nan 0.000 0.461 115 S N 1.461 117.178 115.700 0.029 0.000 2.531 115 S HA 0.173 4.643 4.470 0.000 0.000 0.279 115 S C -0.616 174.003 174.600 0.032 0.000 1.305 115 S CA -0.243 57.975 58.200 0.030 0.000 1.058 115 S CB 0.196 63.417 63.200 0.035 0.000 0.899 115 S HN 0.350 nan 8.310 nan 0.000 0.493 116 K N 3.976 124.394 120.400 0.030 0.000 2.535 116 K HA 0.511 4.831 4.320 0.000 0.000 0.250 116 K C -0.921 175.696 176.600 0.028 0.000 0.948 116 K CA -0.737 55.566 56.287 0.027 0.000 0.796 116 K CB 2.083 34.596 32.500 0.022 0.000 1.216 116 K HN 0.504 nan 8.250 nan 0.000 0.432 117 R N 1.235 121.753 120.500 0.030 0.000 2.725 117 R HA 0.580 4.920 4.340 0.000 0.000 0.277 117 R C -1.609 174.703 176.300 0.021 0.000 0.987 117 R CA -1.048 55.073 56.100 0.035 0.000 0.901 117 R CB 2.620 32.956 30.300 0.059 0.000 1.207 117 R HN 0.375 nan 8.270 nan 0.000 0.463 118 V N 4.816 124.743 119.914 0.021 0.000 2.656 118 V HA 0.595 4.715 4.120 0.000 0.000 0.307 118 V C -1.463 174.646 176.094 0.024 0.000 1.051 118 V CA -0.656 61.649 62.300 0.009 0.000 0.893 118 V CB 1.819 33.646 31.823 0.008 0.000 0.999 118 V HN 0.574 nan 8.190 nan 0.000 0.426 119 L N 6.448 127.684 121.223 0.021 0.000 2.385 119 L HA 0.523 4.864 4.340 0.000 0.000 0.273 119 L C -0.711 176.191 176.870 0.053 0.000 0.990 119 L CA -0.843 54.028 54.840 0.051 0.000 0.821 119 L CB 1.932 44.046 42.059 0.091 0.000 1.279 119 L HN 0.576 nan 8.230 nan 0.000 0.412 120 L N 4.170 125.435 121.223 0.070 0.000 2.448 120 L HA 0.666 5.006 4.340 0.000 0.000 0.278 120 L C 0.003 176.988 176.870 0.191 0.000 1.201 120 L CA 0.500 55.405 54.840 0.108 0.000 1.036 120 L CB -0.568 41.535 42.059 0.074 0.000 1.325 120 L HN 0.746 nan 8.230 nan 0.000 0.441 121 A N 2.561 125.488 122.820 0.179 0.000 2.567 121 A HA 0.742 5.062 4.320 0.000 0.000 0.291 121 A C -0.403 177.171 177.584 -0.018 0.000 1.048 121 A CA -0.268 51.877 52.037 0.181 0.000 0.661 121 A CB 0.067 19.159 19.000 0.154 0.000 1.288 121 A HN 0.706 nan 8.150 nan 0.000 0.424 122 G N -0.622 108.075 108.800 -0.171 0.000 2.488 122 G HA2 0.482 4.442 3.960 0.000 0.000 0.318 122 G HA3 0.482 4.442 3.960 0.000 0.000 0.318 122 G C 0.877 175.661 174.900 -0.194 0.000 1.188 122 G CA 0.050 44.960 45.100 -0.317 0.000 0.944 122 G HN 1.385 nan 8.290 nan 0.000 0.495 123 W N -0.073 121.161 121.300 -0.109 0.000 2.421 123 W HA -0.051 4.609 4.660 0.000 0.000 0.270 123 W C 0.917 177.449 176.519 0.023 0.000 1.233 123 W CA 0.931 58.275 57.345 -0.002 0.000 1.226 123 W CB -0.388 29.083 29.460 0.018 0.000 1.121 123 W HN 0.546 nan 8.180 nan 0.000 0.579 124 E N 0.984 120.689 120.200 -0.825 0.000 2.265 124 E HA -0.179 4.171 4.350 0.000 0.000 0.196 124 E C 1.708 178.167 176.600 -0.235 0.000 0.996 124 E CA 1.524 57.493 56.400 -0.718 0.000 0.832 124 E CB -0.369 28.763 29.700 -0.947 0.000 0.756 124 E HN 0.497 nan 8.360 nan 0.000 0.491 125 Q N -0.859 118.869 119.800 -0.120 0.000 2.179 125 Q HA 0.190 4.530 4.340 0.000 0.000 0.213 125 Q C -0.667 175.404 176.000 0.118 0.000 0.833 125 Q CA -0.361 55.441 55.803 -0.002 0.000 0.990 125 Q CB 0.552 29.295 28.738 0.009 0.000 1.132 125 Q HN 0.132 nan 8.270 nan 0.000 0.493 126 F N 1.580 121.541 119.950 0.018 0.000 2.411 126 F HA 0.304 4.831 4.527 0.000 0.000 0.352 126 F C -0.475 175.361 175.800 0.060 0.000 1.123 126 F CA -0.891 57.140 58.000 0.052 0.000 1.044 126 F CB 1.196 40.249 39.000 0.088 0.000 1.135 126 F HN -0.191 nan 8.300 nan 0.000 0.461 127 D N 5.368 125.486 120.400 -0.470 0.000 2.739 127 D HA 0.189 4.829 4.640 0.000 0.000 0.335 127 D C -1.072 174.949 176.300 -0.465 0.000 1.216 127 D CA 0.059 53.870 54.000 -0.314 0.000 0.808 127 D CB 0.188 40.895 40.800 -0.155 0.000 1.121 127 D HN 0.657 nan 8.370 nan 0.000 0.499 128 E N 0.704 120.477 120.200 -0.712 0.000 2.272 128 E HA 0.407 4.758 4.350 0.000 0.000 0.269 128 E C -2.547 173.989 176.600 -0.108 0.000 0.877 128 E CA -2.138 53.988 56.400 -0.458 0.000 0.755 128 E CB 2.513 31.829 29.700 -0.640 0.000 1.192 128 E HN 0.035 nan 8.360 nan 0.000 0.422 129 P HA 0.008 nan 4.420 nan 0.000 0.268 129 P C -0.962 176.390 177.300 0.086 0.000 1.204 129 P CA -0.131 62.984 63.100 0.026 0.000 0.768 129 P CB 0.573 32.274 31.700 0.001 0.000 0.842 130 V N -0.256 119.721 119.914 0.104 0.000 3.130 130 V HA 0.468 4.589 4.120 0.000 0.000 0.310 130 V C 0.256 176.387 176.094 0.062 0.000 1.158 130 V CA -0.515 61.852 62.300 0.111 0.000 1.029 130 V CB 2.424 34.344 31.823 0.162 0.000 1.057 130 V HN 0.294 nan 8.190 nan 0.000 0.436 131 D N 0.374 120.803 120.400 0.048 0.000 2.201 131 D HA 0.152 4.792 4.640 0.000 0.000 0.209 131 D C 0.424 176.738 176.300 0.024 0.000 0.961 131 D CA 0.973 54.991 54.000 0.029 0.000 0.861 131 D CB 0.419 41.234 40.800 0.025 0.000 0.997 131 D HN 0.416 nan 8.370 nan 0.000 0.486 132 R N -0.134 120.380 120.500 0.023 0.000 2.799 132 R HA 0.620 4.960 4.340 0.000 0.000 0.270 132 R C -0.700 175.606 176.300 0.010 0.000 1.010 132 R CA -0.640 55.468 56.100 0.013 0.000 0.916 132 R CB 2.077 32.373 30.300 -0.007 0.000 1.228 132 R HN -0.074 nan 8.270 nan 0.000 0.469 133 I N 0.477 121.049 120.570 0.002 0.000 2.686 133 I HA 0.455 4.625 4.170 0.000 0.000 0.295 133 I C -0.790 175.315 176.117 -0.020 0.000 1.114 133 I CA -1.154 60.144 61.300 -0.004 0.000 1.038 133 I CB 2.625 40.631 38.000 0.009 0.000 1.238 133 I HN 0.117 nan 8.210 nan 0.000 0.420 134 V N 4.349 124.250 119.914 -0.022 0.000 2.709 134 V HA 0.719 4.839 4.120 0.000 0.000 0.308 134 V C -1.117 174.968 176.094 -0.014 0.000 1.062 134 V CA -0.048 62.234 62.300 -0.030 0.000 0.901 134 V CB 2.256 34.047 31.823 -0.055 0.000 1.003 134 V HN 0.769 nan 8.190 nan 0.000 0.425 135 S N 6.551 122.243 115.700 -0.013 0.000 2.720 135 S HA 0.690 5.160 4.470 0.000 0.000 0.278 135 S C -1.314 173.247 174.600 -0.066 0.000 1.172 135 S CA -0.464 57.722 58.200 -0.022 0.000 1.019 135 S CB 0.850 64.072 63.200 0.037 0.000 1.049 135 S HN 0.631 nan 8.310 nan 0.000 0.483 136 I N 3.909 124.403 120.570 -0.128 0.000 2.439 136 I HA 0.514 4.684 4.170 0.000 0.000 0.285 136 I C 1.056 177.035 176.117 -0.228 0.000 1.021 136 I CA -0.412 60.734 61.300 -0.256 0.000 1.091 136 I CB 1.617 39.378 38.000 -0.398 0.000 1.242 136 I HN 0.961 nan 8.210 nan 0.000 0.439 137 G N 4.180 112.886 108.800 -0.155 0.000 2.153 137 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 137 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 137 G C 0.705 175.520 174.900 -0.141 0.000 0.994 137 G CA 0.608 45.650 45.100 -0.097 0.000 0.698 137 G HN 0.810 nan 8.290 nan 0.000 0.521 138 A N -1.012 121.675 122.820 -0.223 0.000 2.055 138 A HA 0.595 4.915 4.320 0.000 0.000 0.205 138 A C 1.706 178.772 177.584 -0.864 0.000 1.235 138 A CA 1.305 53.162 52.037 -0.301 0.000 0.822 138 A CB -0.164 18.730 19.000 -0.177 0.000 0.903 138 A HN 0.903 nan 8.150 nan 0.000 0.473 139 F N 1.931 121.126 119.950 -1.258 0.000 2.154 139 F HA -0.234 4.293 4.527 0.000 0.000 0.301 139 F C 1.895 177.169 175.800 -0.876 0.000 1.087 139 F CA 2.273 59.282 58.000 -1.652 0.000 1.274 139 F CB -0.112 38.358 39.000 -0.882 0.000 1.009 139 F HN 0.317 nan 8.300 nan 0.000 0.485 140 E N -1.312 118.631 120.200 -0.427 0.000 2.265 140 E HA -0.197 4.153 4.350 0.000 0.000 0.196 140 E C 1.810 178.185 176.600 -0.376 0.000 0.996 140 E CA 1.291 57.495 56.400 -0.326 0.000 0.832 140 E CB -0.378 29.118 29.700 -0.340 0.000 0.756 140 E HN 0.528 nan 8.360 nan 0.000 0.491 141 H N -1.313 117.583 119.070 -0.290 0.000 2.563 141 H HA 0.056 4.612 4.556 0.000 0.000 0.264 141 H C 1.060 176.492 175.328 0.173 0.000 0.957 141 H CA 0.397 56.408 56.048 -0.062 0.000 1.173 141 H CB 0.242 30.003 29.762 -0.001 0.000 1.420 141 H HN 0.183 nan 8.280 nan 0.000 0.551 142 F N 1.097 121.069 119.950 0.036 0.000 2.146 142 F HA 0.131 4.658 4.527 0.000 0.000 0.298 142 F C 1.715 177.577 175.800 0.103 0.000 1.096 142 F CA 1.088 59.140 58.000 0.086 0.000 1.275 142 F CB -0.730 38.210 39.000 -0.100 0.000 1.008 142 F HN 0.170 nan 8.300 nan 0.000 0.480 143 G N -0.899 108.013 108.800 0.186 0.000 2.895 143 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 143 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 143 G C 0.403 175.079 174.900 -0.374 0.000 1.108 143 G CA -0.194 44.884 45.100 -0.036 0.000 0.761 143 G HN 0.492 nan 8.290 nan 0.000 0.611 144 H N 1.265 119.910 119.070 -0.707 0.000 2.431 144 H HA -0.177 4.379 4.556 0.000 0.000 0.297 144 H C 2.451 177.443 175.328 -0.561 0.000 1.115 144 H CA 1.935 57.371 56.048 -1.021 0.000 1.277 144 H CB 0.338 29.831 29.762 -0.448 0.000 1.372 144 H HN 0.705 nan 8.280 nan 0.000 0.516 145 E N 0.790 120.916 120.200 -0.123 0.000 2.085 145 E HA -0.143 4.207 4.350 0.000 0.000 0.194 145 E C 1.766 178.412 176.600 0.077 0.000 0.994 145 E CA 1.080 57.479 56.400 -0.001 0.000 0.801 145 E CB -0.086 29.635 29.700 0.036 0.000 0.743 145 E HN 0.440 nan 8.360 nan 0.000 0.453 146 R N -0.492 120.088 120.500 0.134 0.000 2.359 146 R HA 0.186 4.526 4.340 0.000 0.000 0.231 146 R C 1.551 178.114 176.300 0.439 0.000 0.913 146 R CA -0.102 56.190 56.100 0.320 0.000 1.075 146 R CB 0.022 30.575 30.300 0.422 0.000 1.087 146 R HN 0.342 nan 8.270 nan 0.000 0.515 147 Y N 0.955 121.385 120.300 0.217 0.000 2.070 147 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 147 Y C 2.102 178.260 175.900 0.430 0.000 1.148 147 Y CA 1.133 59.417 58.100 0.307 0.000 1.125 147 Y CB -0.077 38.584 38.460 0.335 0.000 0.975 147 Y HN 0.162 nan 8.280 nan 0.000 0.492 148 D N -0.106 120.600 120.400 0.509 0.000 2.123 148 D HA -0.190 4.450 4.640 0.000 0.000 0.196 148 D C 2.135 178.621 176.300 0.310 0.000 0.992 148 D CA 1.357 55.585 54.000 0.381 0.000 0.833 148 D CB -0.160 40.783 40.800 0.238 0.000 0.954 148 D HN 0.285 nan 8.370 nan 0.000 0.455 149 A N -0.448 122.552 122.820 0.300 0.000 1.933 149 A HA -0.125 4.195 4.320 0.000 0.000 0.218 149 A C 2.074 179.776 177.584 0.198 0.000 1.175 149 A CA 1.196 53.415 52.037 0.303 0.000 0.628 149 A CB -1.065 18.186 19.000 0.418 0.000 0.814 149 A HN 0.457 nan 8.150 nan 0.000 0.444 150 F N -0.339 119.469 119.950 -0.236 0.000 2.113 150 F HA -0.093 4.434 4.527 0.000 0.000 0.297 150 F C 1.876 177.417 175.800 -0.432 0.000 1.103 150 F CA 1.412 58.811 58.000 -1.001 0.000 1.248 150 F CB -0.591 37.652 39.000 -1.263 0.000 0.999 150 F HN 0.211 nan 8.300 nan 0.000 0.475 151 F N -0.196 119.599 119.950 -0.260 0.000 2.216 151 F HA -0.179 4.349 4.527 0.000 0.000 0.300 151 F C 2.969 178.745 175.800 -0.041 0.000 1.085 151 F CA 1.470 59.367 58.000 -0.171 0.000 1.326 151 F CB -0.983 38.066 39.000 0.082 0.000 1.027 151 F HN 0.097 nan 8.300 nan 0.000 0.497 152 S N 0.512 116.296 115.700 0.141 0.000 2.348 152 S HA -0.222 4.248 4.470 0.000 0.000 0.221 152 S C 2.114 176.751 174.600 0.061 0.000 1.033 152 S CA 1.324 59.579 58.200 0.092 0.000 1.010 152 S CB -0.572 62.685 63.200 0.095 0.000 0.891 152 S HN 0.354 nan 8.310 nan 0.000 0.442 153 L N 1.279 122.512 121.223 0.016 0.000 2.046 153 L HA 0.015 4.355 4.340 0.000 0.000 0.208 153 L C 2.587 179.447 176.870 -0.017 0.000 1.077 153 L CA 1.803 56.665 54.840 0.037 0.000 0.747 153 L CB -0.725 41.415 42.059 0.135 0.000 0.896 153 L HN 0.410 nan 8.230 nan 0.000 0.432 154 A N -1.551 121.165 122.820 -0.172 0.000 1.898 154 A HA -0.286 4.034 4.320 0.000 0.000 0.216 154 A C 2.356 180.027 177.584 0.145 0.000 1.181 154 A CA 1.709 53.691 52.037 -0.091 0.000 0.620 154 A CB -1.036 17.755 19.000 -0.349 0.000 0.819 154 A HN 0.678 nan 8.150 nan 0.000 0.442 155 H N -0.237 118.856 119.070 0.038 0.000 2.423 155 H HA -0.055 4.501 4.556 0.000 0.000 0.297 155 H C 2.256 177.487 175.328 -0.161 0.000 1.075 155 H CA 1.692 57.559 56.048 -0.302 0.000 1.342 155 H CB -0.065 29.329 29.762 -0.613 0.000 1.395 155 H HN 0.557 nan 8.280 nan 0.000 0.530 156 R N 0.338 120.859 120.500 0.036 0.000 2.062 156 R HA -0.027 4.313 4.340 0.000 0.000 0.229 156 R C 2.538 178.830 176.300 -0.013 0.000 1.128 156 R CA 0.984 57.095 56.100 0.019 0.000 0.960 156 R CB -0.122 30.208 30.300 0.050 0.000 0.855 156 R HN 0.274 nan 8.270 nan 0.000 0.432 157 L N 1.121 122.356 121.223 0.020 0.000 2.275 157 L HA -0.024 4.316 4.340 0.000 0.000 0.215 157 L C 0.642 177.525 176.870 0.020 0.000 1.119 157 L CA -0.127 54.737 54.840 0.041 0.000 0.790 157 L CB -0.309 41.821 42.059 0.119 0.000 0.919 157 L HN 0.155 nan 8.230 nan 0.000 0.443 158 L N 0.053 121.265 121.223 -0.017 0.000 2.452 158 L HA 0.229 4.569 4.340 0.000 0.000 0.267 158 L C -1.899 174.925 176.870 -0.078 0.000 1.188 158 L CA -1.458 53.363 54.840 -0.033 0.000 0.821 158 L CB -0.035 42.002 42.059 -0.035 0.000 1.102 158 L HN -0.220 nan 8.230 nan 0.000 0.470 159 P HA 0.190 nan 4.420 nan 0.000 0.279 159 P C -0.078 177.170 177.300 -0.087 0.000 1.282 159 P CA -0.220 62.848 63.100 -0.053 0.000 0.788 159 P CB 0.410 32.096 31.700 -0.023 0.000 1.139 160 A N 1.157 123.936 122.820 -0.068 0.000 1.915 160 A HA -0.216 4.104 4.320 0.000 0.000 0.220 160 A C 1.081 178.624 177.584 -0.070 0.000 1.198 160 A CA 2.563 54.557 52.037 -0.071 0.000 0.647 160 A CB -1.545 17.431 19.000 -0.040 0.000 0.825 160 A HN 0.698 nan 8.150 nan 0.000 0.456 161 D N -1.300 119.075 120.400 -0.042 0.000 2.772 161 D HA 0.365 5.005 4.640 0.000 0.000 0.272 161 D C 0.603 176.899 176.300 -0.007 0.000 1.314 161 D CA 0.253 54.240 54.000 -0.021 0.000 0.835 161 D CB -0.907 39.890 40.800 -0.006 0.000 1.080 161 D HN 0.322 nan 8.370 nan 0.000 0.482 162 G N -0.202 108.584 108.800 -0.023 0.000 2.664 162 G HA2 0.441 4.401 3.960 0.000 0.000 0.242 162 G HA3 0.441 4.401 3.960 0.000 0.000 0.242 162 G C -0.083 174.857 174.900 0.066 0.000 1.225 162 G CA -0.109 44.998 45.100 0.011 0.000 0.849 162 G HN 0.143 nan 8.290 nan 0.000 0.581 166 L N 5.613 126.829 121.223 -0.012 0.000 2.262 166 L HA 0.493 4.833 4.340 0.000 0.000 0.288 166 L C -0.640 176.286 176.870 0.094 0.000 1.035 166 L CA 0.053 54.873 54.840 -0.034 0.000 0.820 166 L CB 0.943 42.890 42.059 -0.188 0.000 1.204 166 L HN 0.700 nan 8.230 nan 0.000 0.424 167 H N 3.455 122.495 119.070 -0.049 0.000 2.541 167 H HA 0.630 5.186 4.556 0.000 0.000 0.316 167 H C -1.015 174.304 175.328 -0.015 0.000 1.043 167 H CA -0.272 55.770 56.048 -0.010 0.000 1.232 167 H CB 1.036 30.772 29.762 -0.044 0.000 1.406 167 H HN 0.683 nan 8.280 nan 0.000 0.469 168 T N 4.861 119.576 114.554 0.269 0.000 2.889 168 T HA 0.296 4.646 4.350 0.000 0.000 0.315 168 T C -0.582 174.278 174.700 0.266 0.000 1.291 168 T CA -0.705 61.541 62.100 0.244 0.000 1.028 168 T CB 1.013 69.923 68.868 0.071 0.000 1.235 168 T HN 0.524 nan 8.240 nan 0.000 0.491 169 I N 3.524 124.267 120.570 0.289 0.000 2.696 169 I HA 0.386 4.556 4.170 0.000 0.000 0.284 169 I C 0.943 177.211 176.117 0.252 0.000 1.129 169 I CA -0.047 61.450 61.300 0.329 0.000 1.410 169 I CB 1.367 39.570 38.000 0.338 0.000 1.399 169 I HN 0.808 nan 8.210 nan 0.000 0.579 170 T N 1.655 116.351 114.554 0.237 0.000 2.906 170 T HA 0.848 5.198 4.350 0.000 0.000 0.295 170 T C -0.438 174.345 174.700 0.139 0.000 1.075 170 T CA -0.812 61.404 62.100 0.194 0.000 1.005 170 T CB 2.068 71.060 68.868 0.206 0.000 1.136 170 T HN 0.835 nan 8.240 nan 0.000 0.498 171 G N 0.487 109.350 108.800 0.105 0.000 2.690 171 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 171 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 171 G C -1.458 173.417 174.900 -0.041 0.000 1.403 171 G CA -1.159 43.987 45.100 0.077 0.000 0.864 171 G HN 0.890 nan 8.290 nan 0.000 0.480 172 L N 0.607 121.803 121.223 -0.045 0.000 2.375 172 L HA 0.473 4.813 4.340 0.000 0.000 0.268 172 L C -0.156 176.660 176.870 -0.090 0.000 1.058 172 L CA -1.263 53.468 54.840 -0.182 0.000 0.803 172 L CB 1.333 43.279 42.059 -0.188 0.000 1.212 172 L HN 0.425 nan 8.230 nan 0.000 0.451 173 H N 1.065 120.194 119.070 0.099 0.000 2.620 173 H HA 0.149 4.705 4.556 0.000 0.000 0.313 173 H C -1.756 173.622 175.328 0.083 0.000 1.075 173 H CA -2.128 53.982 56.048 0.103 0.000 1.397 173 H CB 1.249 31.045 29.762 0.056 0.000 1.446 173 H HN 0.309 nan 8.280 nan 0.000 0.493 174 P HA -0.232 nan 4.420 nan 0.000 0.218 174 P C 1.700 179.022 177.300 0.038 0.000 1.154 174 P CA 1.786 64.981 63.100 0.158 0.000 0.872 174 P CB 0.452 32.200 31.700 0.081 0.000 0.790 175 K N 0.191 120.618 120.400 0.045 0.000 2.026 175 K HA -0.193 4.127 4.320 0.000 0.000 0.208 175 K C 1.943 178.589 176.600 0.077 0.000 1.048 175 K CA 1.605 57.918 56.287 0.043 0.000 0.929 175 K CB -0.283 32.232 32.500 0.025 0.000 0.713 175 K HN 0.123 nan 8.250 nan 0.000 0.439 176 E N 0.542 120.787 120.200 0.074 0.000 2.118 176 E HA -0.200 4.150 4.350 0.000 0.000 0.195 176 E C 2.033 178.620 176.600 -0.022 0.000 0.992 176 E CA 1.027 57.451 56.400 0.041 0.000 0.804 176 E CB -0.058 29.683 29.700 0.068 0.000 0.741 176 E HN 0.313 nan 8.360 nan 0.000 0.458 177 I N 0.836 121.359 120.570 -0.078 0.000 2.252 177 I HA -0.220 3.950 4.170 0.000 0.000 0.245 177 I C 2.434 178.516 176.117 -0.059 0.000 1.102 177 I CA 1.545 62.735 61.300 -0.183 0.000 1.385 177 I CB -1.120 36.613 38.000 -0.445 0.000 1.064 177 I HN 0.182 nan 8.210 nan 0.000 0.414 178 H N 1.595 120.602 119.070 -0.105 0.000 2.421 178 H HA -0.119 4.437 4.556 0.000 0.000 0.298 178 H C 1.777 177.085 175.328 -0.034 0.000 1.087 178 H CA 1.649 57.653 56.048 -0.073 0.000 1.330 178 H CB 0.034 29.723 29.762 -0.122 0.000 1.388 178 H HN 0.374 nan 8.280 nan 0.000 0.526 179 E N -0.140 120.020 120.200 -0.067 0.000 2.511 179 E HA 0.005 4.355 4.350 0.000 0.000 0.196 179 E C 0.722 177.269 176.600 -0.087 0.000 1.066 179 E CA 0.155 56.496 56.400 -0.097 0.000 0.871 179 E CB 0.300 29.987 29.700 -0.022 0.000 0.863 179 E HN 0.392 nan 8.360 nan 0.000 0.520 180 R N -0.423 120.029 120.500 -0.080 0.000 2.690 180 R HA 0.152 4.492 4.340 0.000 0.000 0.419 180 R C 0.491 176.764 176.300 -0.044 0.000 1.090 180 R CA 0.140 56.208 56.100 -0.054 0.000 1.064 180 R CB 0.967 31.244 30.300 -0.040 0.000 1.391 180 R HN 0.168 nan 8.270 nan 0.000 0.586 181 G N 1.270 110.030 108.800 -0.067 0.000 2.212 181 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 181 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 181 G C 0.150 175.059 174.900 0.015 0.000 1.002 181 G CA 0.357 45.437 45.100 -0.033 0.000 0.729 181 G HN 0.259 nan 8.290 nan 0.000 0.517 182 L N 1.768 123.005 121.223 0.023 0.000 2.305 182 L HA 0.446 4.786 4.340 0.000 0.000 0.281 182 L C -0.871 176.093 176.870 0.156 0.000 1.085 182 L CA -1.979 52.914 54.840 0.089 0.000 0.813 182 L CB 1.035 43.128 42.059 0.055 0.000 1.157 182 L HN 0.039 nan 8.230 nan 0.000 0.436 186 F N 3.174 123.214 119.950 0.150 0.000 2.149 186 F HA 0.193 4.720 4.527 0.000 0.000 0.294 186 F C 2.903 178.782 175.800 0.132 0.000 1.095 186 F CA 1.710 59.767 58.000 0.096 0.000 1.276 186 F CB -1.188 37.845 39.000 0.056 0.000 1.023 186 F HN 0.192 nan 8.300 nan 0.000 0.480 187 T N 0.747 115.526 114.554 0.377 0.000 2.759 187 T HA -0.230 4.120 4.350 0.000 0.000 0.269 187 T C 1.750 176.648 174.700 0.331 0.000 1.042 187 T CA 1.471 63.735 62.100 0.275 0.000 1.140 187 T CB -0.609 68.381 68.868 0.204 0.000 0.864 187 T HN 0.177 nan 8.240 nan 0.000 0.455 188 F N 2.226 122.297 119.950 0.202 0.000 2.113 188 F HA 0.100 4.627 4.527 0.000 0.000 0.297 188 F C 2.434 178.361 175.800 0.212 0.000 1.103 188 F CA 0.686 58.823 58.000 0.227 0.000 1.248 188 F CB -0.980 38.178 39.000 0.264 0.000 0.999 188 F HN 0.141 nan 8.300 nan 0.000 0.475 189 A N 0.567 123.406 122.820 0.030 0.000 1.908 189 A HA -0.229 4.091 4.320 0.000 0.000 0.218 189 A C 2.454 180.012 177.584 -0.042 0.000 1.181 189 A CA 1.835 53.800 52.037 -0.120 0.000 0.627 189 A CB -0.903 18.065 19.000 -0.052 0.000 0.818 189 A HN 0.457 nan 8.150 nan 0.000 0.445 190 R N -2.025 118.524 120.500 0.082 0.000 2.096 190 R HA -0.128 4.212 4.340 0.000 0.000 0.235 190 R C 1.921 178.314 176.300 0.155 0.000 1.127 190 R CA 1.644 57.809 56.100 0.109 0.000 0.968 190 R CB -0.381 30.004 30.300 0.141 0.000 0.861 190 R HN 0.493 nan 8.270 nan 0.000 0.440 191 F N 1.136 121.116 119.950 0.051 0.000 2.146 191 F HA -0.094 4.433 4.527 0.000 0.000 0.298 191 F C 1.749 177.601 175.800 0.088 0.000 1.096 191 F CA 1.286 59.359 58.000 0.123 0.000 1.275 191 F CB -0.178 38.920 39.000 0.162 0.000 1.008 191 F HN -0.031 nan 8.300 nan 0.000 0.480 192 L N 0.194 121.362 121.223 -0.093 0.000 2.083 192 L HA -0.236 4.104 4.340 0.000 0.000 0.209 192 L C 2.659 179.416 176.870 -0.187 0.000 1.083 192 L CA 1.484 56.189 54.840 -0.226 0.000 0.752 192 L CB -0.882 40.964 42.059 -0.355 0.000 0.899 192 L HN 0.077 nan 8.230 nan 0.000 0.433 193 K N 0.753 121.085 120.400 -0.114 0.000 2.057 193 K HA -0.232 4.088 4.320 0.000 0.000 0.207 193 K C 2.207 178.761 176.600 -0.078 0.000 1.049 193 K CA 1.679 57.918 56.287 -0.080 0.000 0.931 193 K CB -0.435 32.049 32.500 -0.026 0.000 0.714 193 K HN 0.169 nan 8.250 nan 0.000 0.440 194 F N 2.094 121.916 119.950 -0.213 0.000 2.075 194 F HA -0.196 4.331 4.527 0.000 0.000 0.297 194 F C 2.009 177.614 175.800 -0.325 0.000 1.113 194 F CA 1.277 59.131 58.000 -0.244 0.000 1.218 194 F CB -0.347 38.500 39.000 -0.254 0.000 0.984 194 F HN -0.097 nan 8.300 nan 0.000 0.472 195 I N 0.242 120.406 120.570 -0.676 0.000 2.163 195 I HA -0.240 3.930 4.170 0.000 0.000 0.243 195 I C 2.516 178.346 176.117 -0.478 0.000 1.085 195 I CA 1.251 62.114 61.300 -0.728 0.000 1.347 195 I CB -1.632 36.093 38.000 -0.458 0.000 1.044 195 I HN 0.074 nan 8.210 nan 0.000 0.408 196 V N 1.061 120.793 119.914 -0.303 0.000 2.759 196 V HA -0.188 3.932 4.120 0.000 0.000 0.256 196 V C 2.456 178.427 176.094 -0.205 0.000 1.080 196 V CA 2.104 64.283 62.300 -0.201 0.000 1.101 196 V CB -0.964 30.764 31.823 -0.159 0.000 0.698 196 V HN 0.626 nan 8.190 nan 0.000 0.477 197 T N -3.377 111.028 114.554 -0.249 0.000 3.023 197 T HA 0.097 4.447 4.350 0.000 0.000 0.249 197 T C 1.385 175.938 174.700 -0.245 0.000 1.050 197 T CA 0.501 62.484 62.100 -0.195 0.000 1.088 197 T CB 0.124 68.916 68.868 -0.126 0.000 0.946 197 T HN 0.532 nan 8.240 nan 0.000 0.480 198 E N 0.081 120.025 120.200 -0.426 0.000 2.465 198 E HA 0.268 4.618 4.350 0.000 0.000 0.209 198 E C 1.156 177.413 176.600 -0.573 0.000 0.951 198 E CA -0.079 56.052 56.400 -0.448 0.000 0.997 198 E CB 0.589 30.013 29.700 -0.460 0.000 1.025 198 E HN 0.374 nan 8.360 nan 0.000 0.500 199 I N -0.527 119.581 120.570 -0.770 0.000 3.366 199 I HA 0.111 4.281 4.170 0.000 0.000 0.267 199 I C 0.413 175.974 176.117 -0.927 0.000 1.149 199 I CA 0.750 61.442 61.300 -1.015 0.000 1.436 199 I CB -0.126 36.938 38.000 -1.560 0.000 1.379 199 I HN -0.081 nan 8.210 nan 0.000 0.460 200 F N 3.012 122.740 119.950 -0.370 0.000 2.564 200 F HA 0.429 4.956 4.527 0.000 0.000 0.361 200 F C -2.430 173.270 175.800 -0.166 0.000 1.161 200 F CA -2.069 55.786 58.000 -0.240 0.000 1.198 200 F CB 0.654 39.454 39.000 -0.334 0.000 1.424 200 F HN -0.196 nan 8.300 nan 0.000 0.517 201 P HA 0.112 nan 4.420 nan 0.000 0.265 201 P C 0.963 178.268 177.300 0.009 0.000 1.193 201 P CA 1.082 64.174 63.100 -0.014 0.000 0.765 201 P CB 0.867 32.562 31.700 -0.008 0.000 0.823 202 G N 2.024 110.789 108.800 -0.060 0.000 2.212 202 G HA2 -0.215 3.745 3.960 0.000 0.000 0.266 202 G HA3 -0.215 3.745 3.960 0.000 0.000 0.266 202 G C 0.703 175.554 174.900 -0.081 0.000 0.978 202 G CA -0.050 44.991 45.100 -0.099 0.000 0.632 202 G HN 0.903 nan 8.290 nan 0.000 0.537 203 G N -0.348 108.416 108.800 -0.061 0.000 2.484 203 G HA2 0.434 4.394 3.960 0.000 0.000 0.235 203 G HA3 0.434 4.394 3.960 0.000 0.000 0.235 203 G C 0.018 174.829 174.900 -0.149 0.000 1.282 203 G CA 0.033 45.047 45.100 -0.142 0.000 0.857 203 G HN 0.400 nan 8.290 nan 0.000 0.571 204 R N 0.879 121.291 120.500 -0.147 0.000 2.533 204 R HA 0.234 4.574 4.340 0.000 0.000 0.288 204 R C -1.249 175.053 176.300 0.002 0.000 1.039 204 R CA -1.040 54.987 56.100 -0.123 0.000 0.909 204 R CB 1.754 31.938 30.300 -0.193 0.000 1.195 204 R HN 0.447 nan 8.270 nan 0.000 0.438 205 L N 5.862 127.112 121.223 0.044 0.000 2.313 205 L HA 0.428 4.768 4.340 0.000 0.000 0.282 205 L C -2.232 174.831 176.870 0.322 0.000 1.092 205 L CA -1.204 53.722 54.840 0.143 0.000 0.831 205 L CB 0.792 42.917 42.059 0.110 0.000 1.159 205 L HN 0.421 nan 8.230 nan 0.000 0.442 206 P HA 0.363 nan 4.420 nan 0.000 0.279 206 P C -1.435 176.016 177.300 0.251 0.000 1.252 206 P CA -0.591 62.741 63.100 0.387 0.000 0.811 206 P CB 1.353 33.277 31.700 0.372 0.000 1.035 207 S N 0.733 116.560 115.700 0.211 0.000 2.578 207 S HA 0.403 4.873 4.470 0.000 0.000 0.301 207 S C 1.133 175.812 174.600 0.131 0.000 1.091 207 S CA -0.697 57.579 58.200 0.126 0.000 1.032 207 S CB 0.471 63.745 63.200 0.123 0.000 1.064 207 S HN 0.286 nan 8.310 nan 0.000 0.508 208 I N 1.070 121.722 120.570 0.137 0.000 2.142 208 I HA 0.004 4.174 4.170 0.000 0.000 0.240 208 I C -1.416 174.783 176.117 0.137 0.000 1.078 208 I CA 0.374 61.797 61.300 0.203 0.000 1.343 208 I CB -1.424 36.684 38.000 0.180 0.000 1.046 208 I HN 0.455 nan 8.210 nan 0.000 0.405 212 Q N 0.701 120.391 119.800 -0.182 0.000 2.061 212 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 212 Q C 1.951 177.859 176.000 -0.153 0.000 0.984 212 Q CA 2.454 58.189 55.803 -0.113 0.000 0.846 212 Q CB -0.014 28.727 28.738 0.006 0.000 0.902 212 Q HN 0.755 nan 8.270 nan 0.000 0.421 213 E N 0.474 120.610 120.200 -0.107 0.000 2.005 213 E HA -0.169 4.181 4.350 0.000 0.000 0.198 213 E C 2.159 178.664 176.600 -0.158 0.000 1.010 213 E CA 1.978 58.325 56.400 -0.087 0.000 0.825 213 E CB -0.555 29.129 29.700 -0.027 0.000 0.769 213 E HN 0.333 nan 8.360 nan 0.000 0.456 214 C N 0.652 119.842 119.300 -0.184 0.000 2.401 214 C HA -0.120 4.340 4.460 0.000 0.000 0.276 214 C C 2.835 177.417 174.990 -0.679 0.000 1.233 214 C CA 1.112 59.973 59.018 -0.261 0.000 1.753 214 C CB -1.524 26.207 27.740 -0.014 0.000 2.029 214 C HN 0.634 nan 8.230 nan 0.000 0.478 215 A N -0.433 121.749 122.820 -1.063 0.000 1.877 215 A HA -0.197 4.123 4.320 0.000 0.000 0.216 215 A C 2.342 179.763 177.584 -0.273 0.000 1.186 215 A CA 2.304 53.762 52.037 -0.965 0.000 0.620 215 A CB -0.973 17.591 19.000 -0.727 0.000 0.822 215 A HN 0.518 nan 8.150 nan 0.000 0.443 216 S N -0.699 114.876 115.700 -0.208 0.000 2.383 216 S HA 0.045 4.515 4.470 0.000 0.000 0.227 216 S C 2.124 176.663 174.600 -0.101 0.000 1.026 216 S CA 1.277 59.420 58.200 -0.095 0.000 0.981 216 S CB -0.423 62.733 63.200 -0.073 0.000 0.818 216 S HN 0.788 nan 8.310 nan 0.000 0.472 217 A N 1.566 124.316 122.820 -0.117 0.000 2.019 217 A HA 0.020 4.340 4.320 0.000 0.000 0.219 217 A C 1.576 179.094 177.584 -0.111 0.000 1.164 217 A CA 1.136 53.119 52.037 -0.089 0.000 0.644 217 A CB -0.365 18.600 19.000 -0.058 0.000 0.805 217 A HN 0.605 nan 8.150 nan 0.000 0.449 218 N N -0.699 117.924 118.700 -0.129 0.000 2.320 218 N HA 0.224 4.964 4.740 0.000 0.000 0.237 218 N C 0.926 176.135 175.510 -0.500 0.000 1.129 218 N CA 0.783 53.721 53.050 -0.187 0.000 0.854 218 N CB 0.598 39.092 38.487 0.011 0.000 1.083 218 N HN 0.581 nan 8.380 nan 0.000 0.504 219 G N 0.523 109.072 108.800 -0.419 0.000 2.179 219 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 219 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 219 G C 0.016 174.762 174.900 -0.257 0.000 0.977 219 G CA -0.175 44.603 45.100 -0.536 0.000 0.641 219 G HN 0.325 nan 8.290 nan 0.000 0.533 220 F N 0.713 120.638 119.950 -0.041 0.000 2.378 220 F HA 0.618 5.145 4.527 0.000 0.000 0.325 220 F C 0.872 176.662 175.800 -0.017 0.000 1.097 220 F CA -0.066 57.959 58.000 0.041 0.000 1.079 220 F CB 1.883 40.891 39.000 0.014 0.000 1.240 220 F HN -0.070 nan 8.300 nan 0.000 0.519 221 T N 2.110 116.824 114.554 0.267 0.000 2.864 221 T HA 0.293 4.643 4.350 0.000 0.000 0.299 221 T C -0.730 174.034 174.700 0.107 0.000 1.011 221 T CA -0.567 61.609 62.100 0.127 0.000 0.975 221 T CB 1.060 69.983 68.868 0.092 0.000 0.962 221 T HN 0.195 nan 8.240 nan 0.000 0.448 222 V N 4.944 124.898 119.914 0.066 0.000 2.381 222 V HA 0.106 4.226 4.120 0.000 0.000 0.257 222 V C 1.861 177.979 176.094 0.040 0.000 1.057 222 V CA 0.131 62.467 62.300 0.059 0.000 1.013 222 V CB -0.050 31.824 31.823 0.086 0.000 1.069 222 V HN 1.112 nan 8.190 nan 0.000 0.484 223 T N 2.067 116.639 114.554 0.031 0.000 3.088 223 T HA 0.121 4.471 4.350 0.000 0.000 0.259 223 T C 0.697 175.391 174.700 -0.011 0.000 1.122 223 T CA 0.175 62.283 62.100 0.013 0.000 1.095 223 T CB 0.281 69.158 68.868 0.016 0.000 0.930 223 T HN 0.553 nan 8.240 nan 0.000 0.508 224 R N -0.312 120.173 120.500 -0.025 0.000 2.644 224 R HA 0.506 4.846 4.340 0.000 0.000 0.257 224 R C -2.612 173.605 176.300 -0.139 0.000 1.082 224 R CA -0.554 55.504 56.100 -0.071 0.000 0.927 224 R CB 1.842 32.098 30.300 -0.073 0.000 1.258 224 R HN 0.082 nan 8.270 nan 0.000 0.459 225 V N 3.726 123.514 119.914 -0.210 0.000 2.443 225 V HA 0.392 4.512 4.120 0.000 0.000 0.293 225 V C -0.718 175.178 176.094 -0.330 0.000 1.021 225 V CA -0.629 61.421 62.300 -0.418 0.000 0.848 225 V CB 1.609 33.164 31.823 -0.447 0.000 0.998 225 V HN 0.699 nan 8.190 nan 0.000 0.424 226 Q N 2.766 122.347 119.800 -0.365 0.000 2.325 226 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 226 Q C -0.606 175.227 176.000 -0.278 0.000 1.020 226 Q CA -0.234 55.409 55.803 -0.266 0.000 0.785 226 Q CB 1.990 30.583 28.738 -0.243 0.000 1.259 226 Q HN 0.778 nan 8.270 nan 0.000 0.452 227 S N 4.153 119.744 115.700 -0.182 0.000 2.554 227 S HA 0.419 4.889 4.470 0.000 0.000 0.278 227 S C 0.123 174.692 174.600 -0.051 0.000 1.242 227 S CA -0.514 57.616 58.200 -0.117 0.000 1.051 227 S CB 0.476 63.646 63.200 -0.051 0.000 0.986 227 S HN 0.769 nan 8.310 nan 0.000 0.502 228 L N 4.548 125.759 121.223 -0.020 0.000 3.110 228 L HA 0.277 4.617 4.340 0.000 0.000 0.266 228 L C 2.007 178.985 176.870 0.181 0.000 1.257 228 L CA -0.157 54.755 54.840 0.121 0.000 1.038 228 L CB -0.176 41.851 42.059 -0.052 0.000 1.395 228 L HN 0.795 nan 8.230 nan 0.000 0.566 229 Q N 1.775 121.659 119.800 0.139 0.000 2.047 229 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 229 Q C -0.653 175.418 176.000 0.118 0.000 1.005 229 Q CA 2.640 58.553 55.803 0.182 0.000 0.866 229 Q CB -0.562 28.275 28.738 0.165 0.000 0.938 229 Q HN 0.304 nan 8.270 nan 0.000 0.414 230 P HA -0.183 nan 4.420 nan 0.000 0.216 230 P C 0.541 177.757 177.300 -0.140 0.000 1.150 230 P CA 1.462 64.498 63.100 -0.107 0.000 0.843 230 P CB -0.212 31.347 31.700 -0.234 0.000 0.787 231 H N -2.868 116.243 119.070 0.068 0.000 2.457 231 H HA -0.098 4.458 4.556 0.000 0.000 0.294 231 H C 1.734 177.089 175.328 0.046 0.000 1.064 231 H CA 1.057 57.183 56.048 0.129 0.000 1.330 231 H CB -0.607 29.291 29.762 0.227 0.000 1.395 231 H HN 0.193 nan 8.280 nan 0.000 0.541 232 Y N 1.253 121.474 120.300 -0.131 0.000 2.263 232 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 232 Y C 2.655 178.325 175.900 -0.382 0.000 1.130 232 Y CA 0.474 58.307 58.100 -0.445 0.000 1.179 232 Y CB -0.460 37.282 38.460 -1.196 0.000 0.998 232 Y HN 0.142 nan 8.280 nan 0.000 0.532 233 A N -0.163 122.630 122.820 -0.045 0.000 1.902 233 A HA -0.236 4.085 4.320 0.000 0.000 0.217 233 A C 2.344 179.904 177.584 -0.040 0.000 1.181 233 A CA 1.958 53.997 52.037 0.003 0.000 0.623 233 A CB -0.630 18.387 19.000 0.029 0.000 0.818 233 A HN 0.407 nan 8.150 nan 0.000 0.443 234 K N -0.987 119.366 120.400 -0.077 0.000 2.057 234 K HA -0.124 4.196 4.320 0.000 0.000 0.207 234 K C 2.063 178.609 176.600 -0.091 0.000 1.049 234 K CA 1.803 57.995 56.287 -0.159 0.000 0.931 234 K CB -0.302 31.963 32.500 -0.391 0.000 0.714 234 K HN 0.468 nan 8.250 nan 0.000 0.440 235 T N 1.803 116.342 114.554 -0.024 0.000 2.708 235 T HA -0.136 4.214 4.350 0.000 0.000 0.266 235 T C 1.803 176.181 174.700 -0.536 0.000 1.037 235 T CA 1.392 63.344 62.100 -0.246 0.000 1.146 235 T CB -0.169 68.461 68.868 -0.397 0.000 0.865 235 T HN 0.142 nan 8.240 nan 0.000 0.435 236 L N 0.813 121.869 121.223 -0.278 0.000 2.046 236 L HA -0.113 4.227 4.340 0.000 0.000 0.208 236 L C 2.544 179.427 176.870 0.021 0.000 1.077 236 L CA 1.153 55.941 54.840 -0.087 0.000 0.747 236 L CB -0.547 41.531 42.059 0.032 0.000 0.896 236 L HN 0.139 nan 8.230 nan 0.000 0.432 237 D N 0.096 120.488 120.400 -0.013 0.000 2.117 237 D HA -0.160 4.480 4.640 0.000 0.000 0.197 237 D C 2.372 178.706 176.300 0.056 0.000 0.987 237 D CA 1.239 55.248 54.000 0.015 0.000 0.829 237 D CB -0.152 40.635 40.800 -0.021 0.000 0.961 237 D HN 0.267 nan 8.370 nan 0.000 0.460 238 L N -0.545 120.701 121.223 0.037 0.000 2.141 238 L HA -0.146 4.194 4.340 0.000 0.000 0.209 238 L C 2.434 179.474 176.870 0.283 0.000 1.094 238 L CA 0.639 55.550 54.840 0.118 0.000 0.763 238 L CB -0.270 41.856 42.059 0.112 0.000 0.908 238 L HN 0.138 nan 8.230 nan 0.000 0.437 239 W N 0.462 121.868 121.300 0.177 0.000 2.407 239 W HA -0.113 4.547 4.660 0.000 0.000 0.305 239 W C 3.101 179.665 176.519 0.075 0.000 1.196 239 W CA 1.230 58.703 57.345 0.215 0.000 1.311 239 W CB -1.352 28.275 29.460 0.278 0.000 1.135 239 W HN 0.283 nan 8.180 nan 0.000 0.514 240 S N 0.418 116.263 115.700 0.241 0.000 2.382 240 S HA -0.107 4.363 4.470 0.000 0.000 0.228 240 S C 2.028 176.695 174.600 0.112 0.000 1.027 240 S CA 1.453 59.710 58.200 0.094 0.000 0.991 240 S CB -0.939 62.292 63.200 0.051 0.000 0.823 240 S HN 0.087 nan 8.310 nan 0.000 0.469 241 A N 2.214 125.113 122.820 0.131 0.000 1.902 241 A HA 0.274 4.594 4.320 0.000 0.000 0.217 241 A C 2.547 180.207 177.584 0.127 0.000 1.181 241 A CA 1.811 53.915 52.037 0.112 0.000 0.623 241 A CB -1.467 17.591 19.000 0.097 0.000 0.818 241 A HN 0.837 nan 8.150 nan 0.000 0.443 242 A N -0.569 122.352 122.820 0.169 0.000 1.873 242 A HA 0.014 4.334 4.320 0.000 0.000 0.215 242 A C 2.126 179.794 177.584 0.141 0.000 1.186 242 A CA 1.660 53.791 52.037 0.156 0.000 0.616 242 A CB -0.668 18.454 19.000 0.203 0.000 0.823 242 A HN 0.705 nan 8.150 nan 0.000 0.442 243 L N -0.063 121.260 121.223 0.168 0.000 2.083 243 L HA -0.199 4.141 4.340 0.000 0.000 0.209 243 L C 2.493 179.503 176.870 0.232 0.000 1.083 243 L CA 2.677 57.607 54.840 0.150 0.000 0.752 243 L CB -0.757 41.332 42.059 0.050 0.000 0.899 243 L HN 0.620 nan 8.230 nan 0.000 0.433 244 Q N -0.756 119.171 119.800 0.212 0.000 2.050 244 Q HA -0.189 4.152 4.340 0.000 0.000 0.202 244 Q C 2.146 178.232 176.000 0.144 0.000 0.980 244 Q CA 1.891 57.845 55.803 0.252 0.000 0.840 244 Q CB -0.277 28.564 28.738 0.171 0.000 0.898 244 Q HN 0.617 nan 8.270 nan 0.000 0.424 245 A N 0.465 123.344 122.820 0.098 0.000 2.019 245 A HA -0.158 4.162 4.320 0.000 0.000 0.219 245 A C 1.308 178.907 177.584 0.024 0.000 1.164 245 A CA 1.581 53.649 52.037 0.053 0.000 0.644 245 A CB -0.494 18.536 19.000 0.050 0.000 0.805 245 A HN 0.570 nan 8.150 nan 0.000 0.449 246 N N -1.065 117.655 118.700 0.032 0.000 2.276 246 N HA 0.060 4.800 4.740 0.000 0.000 0.212 246 N C 1.368 176.843 175.510 -0.059 0.000 1.127 246 N CA 0.041 53.083 53.050 -0.012 0.000 0.834 246 N CB 0.123 38.598 38.487 -0.020 0.000 1.014 246 N HN 0.548 nan 8.380 nan 0.000 0.491 247 K N 1.139 121.473 120.400 -0.111 0.000 2.077 247 K HA -0.203 4.117 4.320 0.000 0.000 0.213 247 K C 1.955 178.339 176.600 -0.359 0.000 1.051 247 K CA 1.835 57.849 56.287 -0.453 0.000 0.929 247 K CB -0.282 31.886 32.500 -0.553 0.000 0.715 247 K HN 0.227 nan 8.250 nan 0.000 0.451 248 G N 0.636 109.318 108.800 -0.197 0.000 2.491 248 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 248 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 248 G C 1.436 176.281 174.900 -0.093 0.000 1.180 248 G CA 0.665 45.685 45.100 -0.133 0.000 0.774 248 G HN 0.338 nan 8.290 nan 0.000 0.562 249 Q N 0.380 120.138 119.800 -0.071 0.000 2.167 249 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 249 Q C 2.978 178.975 176.000 -0.005 0.000 0.970 249 Q CA 1.256 57.035 55.803 -0.040 0.000 0.855 249 Q CB -0.610 28.100 28.738 -0.046 0.000 0.911 249 Q HN 0.463 nan 8.270 nan 0.000 0.438 250 A N 0.883 123.704 122.820 0.002 0.000 1.902 250 A HA -0.155 4.165 4.320 0.000 0.000 0.217 250 A C 2.123 179.802 177.584 0.158 0.000 1.181 250 A CA 1.200 53.339 52.037 0.171 0.000 0.623 250 A CB -0.613 18.543 19.000 0.260 0.000 0.818 250 A HN 0.325 nan 8.150 nan 0.000 0.443 251 I N -0.580 120.000 120.570 0.016 0.000 2.439 251 I HA -0.184 3.986 4.170 0.000 0.000 0.251 251 I C 2.880 178.997 176.117 0.000 0.000 1.139 251 I CA 0.805 62.106 61.300 0.002 0.000 1.438 251 I CB -0.284 37.678 38.000 -0.062 0.000 1.085 251 I HN 0.355 nan 8.210 nan 0.000 0.427 252 A N 0.866 123.681 122.820 -0.007 0.000 1.873 252 A HA -0.123 4.197 4.320 0.000 0.000 0.215 252 A C 2.075 179.661 177.584 0.003 0.000 1.186 252 A CA 1.385 53.417 52.037 -0.007 0.000 0.616 252 A CB -0.568 18.424 19.000 -0.014 0.000 0.823 252 A HN 0.286 nan 8.150 nan 0.000 0.442 253 L N -1.072 120.165 121.223 0.024 0.000 2.240 253 L HA -0.028 4.312 4.340 0.000 0.000 0.211 253 L C 2.285 179.153 176.870 -0.004 0.000 1.106 253 L CA 1.309 56.166 54.840 0.028 0.000 0.793 253 L CB -0.307 41.795 42.059 0.072 0.000 0.927 253 L HN 0.378 nan 8.230 nan 0.000 0.446 254 Q N -1.531 118.263 119.800 -0.010 0.000 2.623 254 Q HA 0.502 4.842 4.340 0.000 0.000 0.204 254 Q C 0.075 176.045 176.000 -0.050 0.000 0.942 254 Q CA 0.604 56.350 55.803 -0.095 0.000 0.459 254 Q CB 0.945 29.519 28.738 -0.274 0.000 4.000 254 Q HN 0.290 nan 8.270 nan 0.000 0.282 255 S N -1.386 114.296 115.700 -0.030 0.000 2.615 255 S HA 0.230 4.700 4.470 0.000 0.000 0.268 255 S C 0.422 175.064 174.600 0.072 0.000 1.146 255 S CA -0.408 57.797 58.200 0.009 0.000 0.818 255 S CB 1.632 64.827 63.200 -0.008 0.000 1.111 255 S HN 0.409 nan 8.310 nan 0.000 0.465 256 E N 0.395 120.642 120.200 0.079 0.000 2.085 256 E HA -0.226 4.124 4.350 0.000 0.000 0.194 256 E C 1.613 178.315 176.600 0.171 0.000 0.994 256 E CA 1.431 57.917 56.400 0.144 0.000 0.801 256 E CB -0.136 29.622 29.700 0.098 0.000 0.743 256 E HN 0.638 nan 8.360 nan 0.000 0.453 257 E N 0.576 120.835 120.200 0.098 0.000 2.038 257 E HA -0.172 4.178 4.350 0.000 0.000 0.195 257 E C 2.166 178.825 176.600 0.100 0.000 1.000 257 E CA 1.396 57.846 56.400 0.084 0.000 0.803 257 E CB -0.240 29.486 29.700 0.045 0.000 0.750 257 E HN 0.198 nan 8.360 nan 0.000 0.448 258 V N 0.916 120.865 119.914 0.059 0.000 2.343 258 V HA -0.254 3.866 4.120 0.000 0.000 0.247 258 V C 2.368 178.563 176.094 0.168 0.000 1.051 258 V CA 2.030 64.341 62.300 0.019 0.000 1.036 258 V CB -0.863 30.808 31.823 -0.255 0.000 0.654 258 V HN 0.339 nan 8.190 nan 0.000 0.451 259 Y N 1.412 121.777 120.300 0.107 0.000 2.114 259 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 259 Y C 2.634 178.662 175.900 0.213 0.000 1.143 259 Y CA 1.979 60.201 58.100 0.204 0.000 1.135 259 Y CB -0.288 38.258 38.460 0.144 0.000 0.980 259 Y HN 0.256 nan 8.280 nan 0.000 0.499 260 E N 0.328 120.534 120.200 0.009 0.000 2.118 260 E HA -0.264 4.086 4.350 0.000 0.000 0.195 260 E C 2.344 178.955 176.600 0.018 0.000 0.992 260 E CA 1.463 57.824 56.400 -0.065 0.000 0.804 260 E CB -0.402 29.340 29.700 0.070 0.000 0.741 260 E HN 0.508 nan 8.360 nan 0.000 0.458 261 R N -0.404 120.180 120.500 0.141 0.000 2.075 261 R HA -0.104 4.236 4.340 0.000 0.000 0.232 261 R C 0.776 177.236 176.300 0.266 0.000 1.126 261 R CA 0.680 56.924 56.100 0.241 0.000 0.963 261 R CB -0.080 30.347 30.300 0.211 0.000 0.858 261 R HN 0.010 nan 8.270 nan 0.000 0.435 265 Y N 2.884 123.389 120.300 0.342 0.000 2.114 265 Y HA -0.019 4.531 4.550 0.000 0.000 0.284 265 Y C 1.646 177.776 175.900 0.384 0.000 1.143 265 Y CA 1.825 60.165 58.100 0.400 0.000 1.135 265 Y CB -0.591 37.886 38.460 0.028 0.000 0.980 265 Y HN 0.117 nan 8.280 nan 0.000 0.499 266 L N 0.284 121.368 121.223 -0.232 0.000 1.994 266 L HA -0.217 4.123 4.340 0.000 0.000 0.208 266 L C 2.675 179.558 176.870 0.021 0.000 1.071 266 L CA 2.309 56.999 54.840 -0.249 0.000 0.745 266 L CB -1.312 40.611 42.059 -0.228 0.000 0.892 266 L HN 0.432 nan 8.230 nan 0.000 0.431 267 T N -2.842 111.737 114.554 0.041 0.000 2.777 267 T HA -0.097 4.253 4.350 0.000 0.000 0.266 267 T C 1.963 176.666 174.700 0.005 0.000 1.040 267 T CA 0.985 63.101 62.100 0.027 0.000 1.141 267 T CB -1.064 67.808 68.868 0.007 0.000 0.868 267 T HN 0.394 nan 8.240 nan 0.000 0.444 268 G N 0.410 109.241 108.800 0.052 0.000 2.446 268 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 268 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 268 G C 1.865 176.531 174.900 -0.391 0.000 1.168 268 G CA 0.977 45.892 45.100 -0.308 0.000 0.771 268 G HN 0.615 nan 8.290 nan 0.000 0.551 269 C N 0.891 120.315 119.300 0.205 0.000 2.425 269 C HA 0.148 4.608 4.460 0.000 0.000 0.277 269 C C 3.535 178.668 174.990 0.237 0.000 1.280 269 C CA 0.796 60.008 59.018 0.324 0.000 1.744 269 C CB -0.976 27.065 27.740 0.501 0.000 1.989 269 C HN 0.582 nan 8.230 nan 0.000 0.491 270 A N 0.277 123.187 122.820 0.150 0.000 1.883 270 A HA -0.098 4.222 4.320 0.000 0.000 0.217 270 A C 1.295 178.917 177.584 0.063 0.000 1.186 270 A CA 1.386 53.499 52.037 0.127 0.000 0.624 270 A CB -0.348 18.681 19.000 0.049 0.000 0.822 270 A HN 0.586 nan 8.150 nan 0.000 0.444 274 R N 1.099 121.646 120.500 0.078 0.000 2.081 274 R HA -0.042 4.298 4.340 0.000 0.000 0.235 274 R C 2.024 178.269 176.300 -0.092 0.000 1.131 274 R CA 1.858 57.953 56.100 -0.009 0.000 0.960 274 R CB -0.262 30.013 30.300 -0.042 0.000 0.856 274 R HN 0.386 nan 8.270 nan 0.000 0.436 275 I N -0.322 120.125 120.570 -0.205 0.000 2.830 275 I HA -0.055 4.115 4.170 0.000 0.000 0.263 275 I C 0.684 176.621 176.117 -0.302 0.000 1.230 275 I CA 1.225 62.311 61.300 -0.357 0.000 1.480 275 I CB 0.097 37.688 38.000 -0.682 0.000 1.095 275 I HN 0.491 nan 8.210 nan 0.000 0.455 276 G N 0.062 108.765 108.800 -0.162 0.000 2.132 276 G HA2 -0.326 3.634 3.960 0.000 0.000 0.234 276 G HA3 -0.326 3.634 3.960 0.000 0.000 0.234 276 G C 0.598 175.547 174.900 0.082 0.000 0.989 276 G CA 0.381 45.472 45.100 -0.016 0.000 0.676 276 G HN 0.566 nan 8.290 nan 0.000 0.522 277 Y N 0.156 120.263 120.300 -0.321 0.000 2.519 277 Y HA 0.288 4.839 4.550 0.000 0.000 0.287 277 Y C 1.820 177.475 175.900 -0.408 0.000 1.128 277 Y CA 0.561 58.355 58.100 -0.511 0.000 1.282 277 Y CB 0.231 38.063 38.460 -1.047 0.000 1.027 277 Y HN 0.542 nan 8.280 nan 0.000 0.551 278 I N -2.769 117.679 120.570 -0.203 0.000 2.892 278 I HA 0.641 4.811 4.170 0.000 0.000 0.306 278 I C -1.242 174.801 176.117 -0.123 0.000 1.078 278 I CA -0.993 60.160 61.300 -0.246 0.000 1.032 278 I CB 2.483 40.136 38.000 -0.578 0.000 1.229 278 I HN -0.285 nan 8.210 nan 0.000 0.435 279 D N 1.901 122.364 120.400 0.105 0.000 2.652 279 D HA 0.687 5.327 4.640 0.000 0.000 0.285 279 D C -1.736 174.849 176.300 0.475 0.000 1.173 279 D CA -0.445 53.755 54.000 0.334 0.000 0.981 279 D CB 2.978 43.877 40.800 0.166 0.000 1.440 279 D HN 0.545 nan 8.370 nan 0.000 0.485 280 V N 1.865 121.993 119.914 0.356 0.000 2.655 280 V HA 0.582 4.702 4.120 0.000 0.000 0.301 280 V C -1.768 174.313 176.094 -0.021 0.000 1.082 280 V CA -0.496 61.951 62.300 0.244 0.000 0.899 280 V CB 1.496 33.514 31.823 0.325 0.000 1.014 280 V HN 0.587 nan 8.190 nan 0.000 0.429 281 N N 4.821 123.462 118.700 -0.098 0.000 2.229 281 N HA 0.491 5.231 4.740 0.000 0.000 0.298 281 N C -1.499 173.788 175.510 -0.371 0.000 1.114 281 N CA -0.638 52.224 53.050 -0.313 0.000 0.776 281 N CB 2.801 41.002 38.487 -0.478 0.000 1.501 281 N HN 0.700 nan 8.380 nan 0.000 0.474 282 Q N 1.421 120.950 119.800 -0.453 0.000 2.347 282 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 282 Q C -1.050 174.767 176.000 -0.305 0.000 0.980 282 Q CA -0.286 55.352 55.803 -0.274 0.000 0.867 282 Q CB 1.293 29.877 28.738 -0.256 0.000 1.242 282 Q HN 0.421 nan 8.270 nan 0.000 0.453 283 F N 1.072 120.931 119.950 -0.151 0.000 2.385 283 F HA 0.233 4.760 4.527 0.000 0.000 0.360 283 F C 0.554 176.274 175.800 -0.133 0.000 1.122 283 F CA -0.683 57.234 58.000 -0.139 0.000 1.090 283 F CB 1.562 40.467 39.000 -0.157 0.000 1.150 283 F HN 0.240 nan 8.300 nan 0.000 0.472 284 T N 3.436 118.005 114.554 0.025 0.000 2.739 284 T HA 0.188 4.538 4.350 0.000 0.000 0.298 284 T C -0.430 174.268 174.700 -0.003 0.000 0.929 284 T CA -0.284 61.811 62.100 -0.009 0.000 1.014 284 T CB -0.294 68.560 68.868 -0.024 0.000 0.914 284 T HN 0.555 nan 8.240 nan 0.000 0.509 285 C N 4.814 124.073 119.300 -0.069 0.000 2.223 285 C HA 0.438 4.898 4.460 0.000 0.000 0.324 285 C C 0.613 175.651 174.990 0.080 0.000 1.196 285 C CA -1.061 57.878 59.018 -0.131 0.000 1.628 285 C CB -0.657 26.702 27.740 -0.635 0.000 2.229 285 C HN 0.748 nan 8.230 nan 0.000 0.486 286 Q N 3.276 123.203 119.800 0.212 0.000 2.267 286 Q HA 0.350 4.690 4.340 0.000 0.000 0.255 286 Q C 0.091 176.297 176.000 0.343 0.000 0.923 286 Q CA 0.330 56.271 55.803 0.230 0.000 0.925 286 Q CB 0.628 29.439 28.738 0.122 0.000 1.195 286 Q HN 0.748 nan 8.270 nan 0.000 0.417 287 K N 0.000 120.532 120.400 0.220 0.000 2.780 287 K HA 0.000 4.320 4.320 0.000 0.000 0.191 287 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 287 K CB 0.000 32.347 32.500 -0.254 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543