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 3hp0_1_C DATA FIRST_RESID 5 DATA SEQUENCE TYQTIKVRFQ ASVCYITFHR PEANNTINDT LIEECLQVLN QCETSTVTVV DATA SEQUENCE VLEGLPEVFC FGADFQEIYQ EXKRGRKQAS SQEPLYDLWX KLQTGPYVTI DATA SEQUENCE SHVRGKVNAG GLGFVSATDI AIADQTASFS LSELLFGLYP ACVLPFLIRR DATA SEQUENCE IGRQKAHYXT LXTKPISVQE ASEWGLIDAF DAESDVLLRK HLLRLRRLNK DATA SEQUENCE KGIAHYKQFX SSLDHQVSRA KATALTANQD XFSDPQNQXG IIRYVETGQF DATA SEQUENCE P 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.404 174.700 -0.494 0.000 1.109 5 T CA 0.000 61.789 62.100 -0.519 0.000 1.349 5 T CB 0.000 68.741 68.868 -0.212 0.000 0.612 6 Y N 1.143 121.465 120.300 0.035 0.000 2.590 6 Y HA -0.235 4.315 4.550 -0.000 0.000 0.022 6 Y C 0.961 176.887 175.900 0.045 0.000 1.799 6 Y CA -0.308 57.816 58.100 0.041 0.000 1.361 6 Y CB -1.022 37.463 38.460 0.042 0.000 2.013 6 Y HN 0.346 nan 8.280 nan 0.000 0.265 7 Q N 0.495 120.415 119.800 0.201 0.000 2.378 7 Q HA 0.051 4.391 4.340 -0.000 0.000 0.216 7 Q C 1.429 177.507 176.000 0.129 0.000 0.892 7 Q CA 0.979 56.860 55.803 0.130 0.000 0.931 7 Q CB 0.646 29.434 28.738 0.084 0.000 1.086 7 Q HN 0.846 nan 8.270 nan 0.000 0.528 8 T N -1.734 112.907 114.554 0.145 0.000 2.959 8 T HA 0.321 4.671 4.350 -0.000 0.000 0.254 8 T C 0.712 175.492 174.700 0.133 0.000 1.003 8 T CA -0.356 61.810 62.100 0.109 0.000 0.950 8 T CB -0.023 68.888 68.868 0.072 0.000 1.090 8 T HN 0.304 nan 8.240 nan 0.000 0.503 9 I N -2.045 118.599 120.570 0.124 0.000 2.969 9 I HA 0.734 4.904 4.170 -0.000 0.000 0.307 9 I C -1.633 174.509 176.117 0.041 0.000 1.149 9 I CA -1.578 59.746 61.300 0.040 0.000 1.008 9 I CB 2.561 40.483 38.000 -0.130 0.000 1.232 9 I HN -0.269 nan 8.210 nan 0.000 0.435 10 K N 3.311 123.690 120.400 -0.035 0.000 2.274 10 K HA 0.729 5.049 4.320 -0.000 0.000 0.262 10 K C -1.377 175.174 176.600 -0.082 0.000 0.961 10 K CA -0.760 55.510 56.287 -0.029 0.000 0.833 10 K CB 2.649 35.078 32.500 -0.119 0.000 1.102 10 K HN 0.452 nan 8.250 nan 0.000 0.436 11 V N 3.607 123.521 119.914 0.000 0.000 2.680 11 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 11 V C -0.601 175.500 176.094 0.012 0.000 1.052 11 V CA -0.855 61.407 62.300 -0.063 0.000 0.908 11 V CB 1.783 33.584 31.823 -0.037 0.000 1.001 11 V HN 0.866 nan 8.190 nan 0.000 0.431 12 R N 2.828 123.265 120.500 -0.105 0.000 2.643 12 R HA 0.728 5.068 4.340 -0.000 0.000 0.269 12 R C -2.235 174.001 176.300 -0.106 0.000 1.037 12 R CA -0.664 55.452 56.100 0.026 0.000 0.894 12 R CB 1.629 31.941 30.300 0.020 0.000 1.238 12 R HN 0.371 nan 8.270 nan 0.000 0.459 13 F N 0.641 120.651 119.950 0.101 0.000 2.522 13 F HA 0.484 5.011 4.527 -0.000 0.000 0.324 13 F C -0.195 175.673 175.800 0.112 0.000 1.077 13 F CA -0.622 57.440 58.000 0.104 0.000 0.944 13 F CB 2.627 41.661 39.000 0.056 0.000 1.175 13 F HN 0.581 nan 8.300 nan 0.000 0.468 14 Q N 2.429 122.406 119.800 0.295 0.000 2.374 14 Q HA 0.569 4.909 4.340 -0.000 0.000 0.250 14 Q C -0.132 175.973 176.000 0.175 0.000 0.918 14 Q CA -0.124 55.807 55.803 0.213 0.000 0.778 14 Q CB 1.631 30.505 28.738 0.226 0.000 1.328 14 Q HN 1.035 nan 8.270 nan 0.000 0.445 15 A N 2.044 124.947 122.820 0.138 0.000 5.483 15 A HA -0.291 4.029 4.320 -0.000 0.000 0.309 15 A C 0.848 178.501 177.584 0.115 0.000 1.898 15 A CA 1.359 53.458 52.037 0.103 0.000 0.716 15 A CB -1.926 17.122 19.000 0.080 0.000 1.309 15 A HN 0.780 nan 8.150 nan 0.000 0.380 16 S N -0.754 114.996 115.700 0.083 0.000 2.660 16 S HA 0.335 4.805 4.470 -0.000 0.000 0.223 16 S C 0.425 175.055 174.600 0.050 0.000 0.963 16 S CA 0.874 59.120 58.200 0.076 0.000 0.932 16 S CB -0.801 62.432 63.200 0.055 0.000 0.775 16 S HN 1.893 nan 8.310 nan 0.000 0.531 17 V N 0.038 119.965 119.914 0.022 0.000 2.604 17 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 17 V C -0.579 175.383 176.094 -0.220 0.000 1.043 17 V CA -1.146 61.076 62.300 -0.131 0.000 0.888 17 V CB 1.277 32.962 31.823 -0.229 0.000 0.995 17 V HN 0.204 nan 8.190 nan 0.000 0.429 18 C N 6.931 125.997 119.300 -0.391 0.000 2.355 18 C HA 0.779 5.239 4.460 -0.000 0.000 0.332 18 C C -0.830 173.767 174.990 -0.655 0.000 1.255 18 C CA -0.485 58.161 59.018 -0.620 0.000 1.792 18 C CB 0.262 27.591 27.740 -0.684 0.000 2.300 18 C HN 0.902 nan 8.230 nan 0.000 0.515 19 Y N 5.448 125.488 120.300 -0.433 0.000 2.335 19 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 19 Y C 0.462 176.146 175.900 -0.360 0.000 0.977 19 Y CA -0.550 57.365 58.100 -0.308 0.000 1.114 19 Y CB 1.027 39.360 38.460 -0.212 0.000 1.182 19 Y HN 0.498 nan 8.280 nan 0.000 0.463 20 I N 3.414 123.839 120.570 -0.243 0.000 2.362 20 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 20 I C -0.567 175.292 176.117 -0.430 0.000 0.994 20 I CA -0.464 60.627 61.300 -0.347 0.000 1.158 20 I CB 1.732 39.490 38.000 -0.405 0.000 1.315 20 I HN 0.554 nan 8.210 nan 0.000 0.451 21 T N 6.385 120.728 114.554 -0.351 0.000 2.809 21 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 21 T C -0.242 174.306 174.700 -0.253 0.000 1.015 21 T CA -0.417 61.481 62.100 -0.336 0.000 0.954 21 T CB 0.165 68.925 68.868 -0.179 0.000 0.950 21 T HN 0.064 nan 8.240 nan 0.000 0.450 22 F N 3.128 122.948 119.950 -0.216 0.000 2.571 22 F HA 0.179 4.706 4.527 -0.000 0.000 0.384 22 F C 1.082 176.850 175.800 -0.054 0.000 1.058 22 F CA -0.384 57.490 58.000 -0.209 0.000 1.200 22 F CB -0.109 38.671 39.000 -0.367 0.000 1.077 22 F HN 0.593 nan 8.300 nan 0.000 0.558 23 H N 4.094 123.198 119.070 0.056 0.000 2.541 23 H HA 0.432 4.988 4.556 -0.000 0.000 0.246 23 H C -0.569 174.769 175.328 0.017 0.000 1.341 23 H CA -0.513 55.545 56.048 0.017 0.000 1.469 23 H CB 0.149 29.913 29.762 0.003 0.000 1.472 23 H HN 0.481 nan 8.280 nan 0.000 0.503 24 R N 4.517 124.914 120.500 -0.172 0.000 2.738 24 R HA 0.165 4.505 4.340 -0.000 0.000 0.280 24 R C -2.348 173.838 176.300 -0.190 0.000 1.456 24 R CA -1.447 54.552 56.100 -0.168 0.000 1.612 24 R CB 0.978 31.235 30.300 -0.072 0.000 1.286 24 R HN 0.473 nan 8.270 nan 0.000 0.660 25 P HA -0.155 nan 4.420 nan 0.000 0.214 25 P C 0.391 177.609 177.300 -0.136 0.000 1.163 25 P CA 1.134 64.112 63.100 -0.205 0.000 0.883 25 P CB 0.328 31.884 31.700 -0.241 0.000 0.788 26 E N -0.980 119.143 120.200 -0.128 0.000 2.780 26 E HA 0.253 4.603 4.350 -0.000 0.000 0.234 26 E C 0.596 177.158 176.600 -0.064 0.000 1.425 26 E CA 0.190 56.541 56.400 -0.081 0.000 1.481 26 E CB -1.309 28.352 29.700 -0.065 0.000 1.357 26 E HN 0.194 nan 8.360 nan 0.000 0.431 27 A N 0.333 123.111 122.820 -0.070 0.000 2.381 27 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 27 A C 0.600 178.159 177.584 -0.042 0.000 2.810 27 A CA 0.059 52.071 52.037 -0.041 0.000 1.564 27 A CB -0.976 18.008 19.000 -0.026 0.000 0.368 27 A HN 0.339 nan 8.150 nan 0.000 0.558 28 N N 0.318 118.966 118.700 -0.086 0.000 2.725 28 N HA -0.257 4.482 4.740 -0.000 0.000 0.249 28 N C -0.083 175.395 175.510 -0.052 0.000 1.103 28 N CA 0.762 53.738 53.050 -0.124 0.000 0.707 28 N CB -0.759 37.594 38.487 -0.224 0.000 1.043 28 N HN 0.597 nan 8.380 nan 0.000 0.553 29 N N -0.684 117.988 118.700 -0.047 0.000 2.735 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 29 N C -0.444 175.058 175.510 -0.013 0.000 1.083 29 N CA 1.665 54.689 53.050 -0.042 0.000 0.703 29 N CB -1.319 37.146 38.487 -0.036 0.000 1.005 29 N HN 0.623 nan 8.380 nan 0.000 0.550 30 T N -2.112 112.462 114.554 0.033 0.000 2.899 30 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 30 T C 1.015 175.722 174.700 0.011 0.000 1.033 30 T CA -0.734 61.413 62.100 0.078 0.000 1.084 30 T CB 1.288 70.227 68.868 0.118 0.000 0.979 30 T HN 0.194 nan 8.240 nan 0.000 0.532 31 I N 2.419 123.007 120.570 0.030 0.000 2.634 31 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 31 I C 0.609 176.723 176.117 -0.005 0.000 1.124 31 I CA -0.222 61.083 61.300 0.009 0.000 1.417 31 I CB 0.479 38.508 38.000 0.049 0.000 1.396 31 I HN 0.697 nan 8.210 nan 0.000 0.571 32 N N 2.787 121.476 118.700 -0.018 0.000 2.416 32 N HA 0.210 4.950 4.740 -0.000 0.000 0.276 32 N C 0.049 175.544 175.510 -0.024 0.000 1.261 32 N CA -0.530 52.508 53.050 -0.019 0.000 0.790 32 N CB 1.730 40.213 38.487 -0.007 0.000 1.554 32 N HN 0.401 nan 8.380 nan 0.000 0.481 33 D N -0.046 120.337 120.400 -0.029 0.000 2.117 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 33 D C 0.882 177.181 176.300 -0.002 0.000 0.987 33 D CA 1.624 55.607 54.000 -0.028 0.000 0.829 33 D CB -0.043 40.739 40.800 -0.030 0.000 0.961 33 D HN 0.614 nan 8.370 nan 0.000 0.460 34 T N 1.470 116.032 114.554 0.012 0.000 2.821 34 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 34 T C 1.873 176.602 174.700 0.048 0.000 1.046 34 T CA 0.323 62.445 62.100 0.037 0.000 1.139 34 T CB -0.223 68.672 68.868 0.044 0.000 0.871 34 T HN 0.018 nan 8.240 nan 0.000 0.454 35 L N 1.406 122.649 121.223 0.033 0.000 1.989 35 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 35 L C 2.153 179.058 176.870 0.058 0.000 1.071 35 L CA 1.537 56.400 54.840 0.038 0.000 0.749 35 L CB -0.896 41.165 42.059 0.003 0.000 0.890 35 L HN 0.275 nan 8.230 nan 0.000 0.431 36 I N -0.528 120.067 120.570 0.042 0.000 2.264 36 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 36 I C 2.362 178.504 176.117 0.042 0.000 1.111 36 I CA 1.094 62.416 61.300 0.037 0.000 1.382 36 I CB -0.402 37.572 38.000 -0.043 0.000 1.060 36 I HN 0.321 nan 8.210 nan 0.000 0.418 37 E N 0.726 120.950 120.200 0.039 0.000 2.152 37 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 37 E C 2.033 178.680 176.600 0.079 0.000 0.983 37 E CA 1.017 57.450 56.400 0.054 0.000 0.818 37 E CB -0.101 29.631 29.700 0.052 0.000 0.758 37 E HN 0.589 nan 8.360 nan 0.000 0.467 38 E N 0.002 120.249 120.200 0.079 0.000 2.051 38 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 38 E C 2.343 178.920 176.600 -0.039 0.000 0.979 38 E CA 0.863 57.302 56.400 0.065 0.000 0.803 38 E CB -0.140 29.591 29.700 0.051 0.000 0.761 38 E HN 0.190 nan 8.360 nan 0.000 0.451 39 C N 1.181 120.475 119.300 -0.010 0.000 2.413 39 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 39 C C 2.709 177.724 174.990 0.041 0.000 1.228 39 C CA 0.478 59.500 59.018 0.007 0.000 1.731 39 C CB -0.995 26.826 27.740 0.135 0.000 2.042 39 C HN 0.395 nan 8.230 nan 0.000 0.468 40 L N 0.211 121.478 121.223 0.073 0.000 2.043 40 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 40 L C 2.831 179.752 176.870 0.085 0.000 1.075 40 L CA 1.801 56.691 54.840 0.083 0.000 0.752 40 L CB -0.623 41.480 42.059 0.072 0.000 0.891 40 L HN 0.499 nan 8.230 nan 0.000 0.432 41 Q N -0.842 119.010 119.800 0.087 0.000 2.061 41 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 41 Q C 2.312 178.383 176.000 0.119 0.000 0.984 41 Q CA 2.352 58.224 55.803 0.116 0.000 0.846 41 Q CB -0.143 28.698 28.738 0.172 0.000 0.902 41 Q HN 0.484 nan 8.270 nan 0.000 0.421 42 V N -0.095 119.866 119.914 0.079 0.000 2.427 42 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 42 V C 1.997 178.127 176.094 0.060 0.000 1.051 42 V CA 1.358 63.708 62.300 0.083 0.000 1.048 42 V CB -0.375 31.433 31.823 -0.026 0.000 0.666 42 V HN 0.414 nan 8.190 nan 0.000 0.456 43 L N 0.711 121.950 121.223 0.027 0.000 2.187 43 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 43 L C 2.550 179.504 176.870 0.140 0.000 1.100 43 L CA 1.796 56.650 54.840 0.023 0.000 0.765 43 L CB -0.767 41.344 42.059 0.087 0.000 0.904 43 L HN 0.457 nan 8.230 nan 0.000 0.437 44 N N -0.362 118.419 118.700 0.134 0.000 2.216 44 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 44 N C 1.821 177.411 175.510 0.135 0.000 1.017 44 N CA 0.943 54.077 53.050 0.141 0.000 0.861 44 N CB -0.049 38.506 38.487 0.114 0.000 0.986 44 N HN 0.478 nan 8.380 nan 0.000 0.428 45 Q N 0.359 120.237 119.800 0.130 0.000 1.993 45 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 45 Q C 0.971 177.051 176.000 0.135 0.000 0.984 45 Q CA 0.730 56.604 55.803 0.119 0.000 0.837 45 Q CB -0.109 28.711 28.738 0.136 0.000 0.902 45 Q HN 0.306 nan 8.270 nan 0.000 0.423 46 C N 0.878 120.275 119.300 0.162 0.000 2.758 46 C HA 0.003 4.463 4.460 -0.000 0.000 0.371 46 C C 1.578 176.726 174.990 0.264 0.000 1.342 46 C CA -0.125 59.001 59.018 0.181 0.000 2.257 46 C CB 0.832 28.590 27.740 0.030 0.000 2.621 46 C HN 0.727 nan 8.230 nan 0.000 0.730 47 E N -1.129 119.285 120.200 0.357 0.000 4.317 47 E HA -0.211 4.139 4.350 -0.000 0.000 0.160 47 E C 1.302 177.990 176.600 0.146 0.000 0.854 47 E CA 1.960 58.528 56.400 0.281 0.000 2.669 47 E CB -1.625 28.238 29.700 0.272 0.000 1.533 47 E HN 0.794 nan 8.360 nan 0.000 0.635 48 T N 0.416 115.047 114.554 0.128 0.000 2.990 48 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 48 T C 0.891 175.631 174.700 0.067 0.000 1.041 48 T CA 0.995 63.143 62.100 0.081 0.000 1.010 48 T CB 0.066 68.974 68.868 0.067 0.000 1.003 48 T HN 0.410 nan 8.240 nan 0.000 0.499 49 S N 0.328 116.078 115.700 0.083 0.000 2.566 49 S HA 0.232 4.702 4.470 -0.000 0.000 0.277 49 S C 1.662 176.304 174.600 0.070 0.000 1.150 49 S CA 0.258 58.493 58.200 0.058 0.000 1.032 49 S CB 0.318 63.543 63.200 0.041 0.000 1.157 49 S HN 0.299 nan 8.310 nan 0.000 0.507 50 T N -1.816 112.773 114.554 0.058 0.000 3.081 50 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 50 T C 0.663 175.417 174.700 0.091 0.000 1.113 50 T CA -0.105 62.032 62.100 0.063 0.000 1.082 50 T CB -0.713 68.181 68.868 0.044 0.000 0.939 50 T HN 0.366 nan 8.240 nan 0.000 0.506 51 V N 2.749 122.737 119.914 0.125 0.000 2.681 51 V HA 0.027 4.147 4.120 -0.000 0.000 0.306 51 V C 1.357 177.537 176.094 0.144 0.000 1.077 51 V CA 1.021 63.405 62.300 0.140 0.000 1.224 51 V CB 0.621 32.544 31.823 0.167 0.000 0.879 51 V HN 0.551 nan 8.190 nan 0.000 0.494 52 T N 2.956 117.576 114.554 0.111 0.000 2.975 52 T HA 0.256 4.606 4.350 -0.000 0.000 0.261 52 T C -0.061 174.713 174.700 0.124 0.000 0.984 52 T CA 0.131 62.306 62.100 0.125 0.000 0.911 52 T CB 0.585 69.500 68.868 0.078 0.000 1.127 52 T HN 0.348 nan 8.240 nan 0.000 0.514 53 V N 1.691 121.632 119.914 0.045 0.000 2.808 53 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 53 V C -1.105 174.895 176.094 -0.157 0.000 1.099 53 V CA -0.901 61.387 62.300 -0.020 0.000 0.920 53 V CB 2.507 34.296 31.823 -0.055 0.000 1.014 53 V HN -0.033 nan 8.190 nan 0.000 0.425 54 V N 4.630 124.434 119.914 -0.183 0.000 2.444 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 54 V C -0.391 175.554 176.094 -0.249 0.000 1.022 54 V CA -0.598 61.521 62.300 -0.301 0.000 0.850 54 V CB 1.969 33.565 31.823 -0.379 0.000 0.992 54 V HN 0.614 nan 8.190 nan 0.000 0.426 55 V N 6.278 125.982 119.914 -0.349 0.000 2.483 55 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 55 V C -0.208 175.789 176.094 -0.162 0.000 1.035 55 V CA -0.577 61.589 62.300 -0.223 0.000 0.896 55 V CB 1.808 33.466 31.823 -0.275 0.000 0.986 55 V HN 0.639 nan 8.190 nan 0.000 0.447 56 L N 4.870 126.052 121.223 -0.069 0.000 2.296 56 L HA 0.667 5.007 4.340 -0.000 0.000 0.286 56 L C -0.117 176.750 176.870 -0.006 0.000 1.023 56 L CA -0.349 54.366 54.840 -0.208 0.000 0.812 56 L CB 1.392 43.384 42.059 -0.113 0.000 1.223 56 L HN 0.658 nan 8.230 nan 0.000 0.421 57 E N 1.368 121.410 120.200 -0.263 0.000 2.336 57 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 57 E C -0.309 176.112 176.600 -0.298 0.000 0.906 57 E CA -0.772 55.595 56.400 -0.055 0.000 0.781 57 E CB 2.736 32.413 29.700 -0.039 0.000 1.261 57 E HN 0.671 nan 8.360 nan 0.000 0.436 58 G N 0.648 109.422 108.800 -0.043 0.000 3.212 58 G HA2 0.600 4.560 3.960 -0.000 0.000 0.188 58 G HA3 0.600 4.560 3.960 -0.000 0.000 0.188 58 G C -0.774 174.137 174.900 0.018 0.000 1.254 58 G CA -0.806 44.268 45.100 -0.044 0.000 0.957 58 G HN 0.283 nan 8.290 nan 0.000 0.596 59 L N 0.706 121.953 121.223 0.041 0.000 2.399 59 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 59 L C -1.423 175.457 176.870 0.015 0.000 1.089 59 L CA -1.655 53.202 54.840 0.028 0.000 0.802 59 L CB 2.075 44.145 42.059 0.017 0.000 1.180 59 L HN 0.282 nan 8.230 nan 0.000 0.454 60 P HA -0.210 nan 4.420 nan 0.000 0.218 60 P C 0.362 177.654 177.300 -0.014 0.000 1.150 60 P CA 1.528 64.618 63.100 -0.016 0.000 0.841 60 P CB 0.213 31.903 31.700 -0.017 0.000 0.784 61 E N -2.253 117.938 120.200 -0.015 0.000 2.601 61 E HA 0.266 4.616 4.350 -0.000 0.000 0.219 61 E C -0.318 176.268 176.600 -0.023 0.000 0.964 61 E CA -0.138 56.246 56.400 -0.027 0.000 1.050 61 E CB 1.143 30.817 29.700 -0.043 0.000 1.068 61 E HN -0.046 nan 8.360 nan 0.000 0.496 62 V N 0.874 120.794 119.914 0.010 0.000 2.737 62 V HA 0.166 4.286 4.120 -0.000 0.000 0.298 62 V C -0.884 175.290 176.094 0.133 0.000 1.163 62 V CA -0.719 61.611 62.300 0.049 0.000 0.925 62 V CB 1.314 33.119 31.823 -0.030 0.000 1.037 62 V HN 0.154 nan 8.190 nan 0.000 0.433 63 F N 5.821 125.801 119.950 0.050 0.000 2.104 63 F HA 0.498 5.025 4.527 -0.000 0.000 0.288 63 F C 0.752 176.664 175.800 0.186 0.000 1.107 63 F CA 1.256 59.325 58.000 0.115 0.000 1.208 63 F CB 0.465 39.522 39.000 0.096 0.000 1.033 63 F HN 0.622 nan 8.300 nan 0.000 0.478 64 C N 0.226 119.643 119.300 0.196 0.000 2.947 64 C HA 0.282 4.742 4.460 -0.000 0.000 0.401 64 C C 0.094 175.229 174.990 0.242 0.000 1.019 64 C CA -1.152 57.896 59.018 0.050 0.000 1.230 64 C CB -0.468 27.228 27.740 -0.074 0.000 1.644 64 C HN 0.474 nan 8.230 nan 0.000 0.523 65 F N 4.423 124.382 119.950 0.015 0.000 2.765 65 F HA 0.478 5.005 4.527 -0.000 0.000 0.302 65 F C 1.343 177.172 175.800 0.049 0.000 1.111 65 F CA 1.346 59.364 58.000 0.029 0.000 1.359 65 F CB 0.017 39.017 39.000 0.001 0.000 1.097 65 F HN 1.193 nan 8.300 nan 0.000 0.577 66 G N 0.449 109.307 108.800 0.098 0.000 2.587 66 G HA2 0.057 4.017 3.960 -0.000 0.000 0.212 66 G HA3 0.057 4.017 3.960 -0.000 0.000 0.212 66 G C -0.219 174.742 174.900 0.101 0.000 1.327 66 G CA -0.664 44.482 45.100 0.076 0.000 0.898 66 G HN 0.698 nan 8.290 nan 0.000 0.551 67 A N -0.155 122.735 122.820 0.118 0.000 2.565 67 A HA 0.418 4.738 4.320 -0.000 0.000 0.237 67 A C 0.596 178.307 177.584 0.211 0.000 1.053 67 A CA 1.143 53.262 52.037 0.136 0.000 0.755 67 A CB 0.152 19.251 19.000 0.165 0.000 0.980 67 A HN 0.936 nan 8.150 nan 0.000 0.506 68 D N 2.421 122.913 120.400 0.155 0.000 2.383 68 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 68 D C 0.485 176.941 176.300 0.260 0.000 1.263 68 D CA -0.013 54.094 54.000 0.180 0.000 0.936 68 D CB -0.246 40.609 40.800 0.092 0.000 1.053 68 D HN 0.406 nan 8.370 nan 0.000 0.507 69 F N 1.829 121.822 119.950 0.070 0.000 2.171 69 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 69 F C 2.377 178.237 175.800 0.099 0.000 1.090 69 F CA 1.085 59.134 58.000 0.082 0.000 1.293 69 F CB -0.091 38.967 39.000 0.096 0.000 1.013 69 F HN 0.463 nan 8.300 nan 0.000 0.486 70 Q N -0.594 119.353 119.800 0.245 0.000 2.167 70 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 70 Q C 2.176 178.265 176.000 0.148 0.000 0.970 70 Q CA 1.585 57.474 55.803 0.143 0.000 0.855 70 Q CB -0.215 28.568 28.738 0.075 0.000 0.911 70 Q HN 0.526 nan 8.270 nan 0.000 0.438 71 E N 0.661 120.928 120.200 0.111 0.000 2.152 71 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 71 E C 1.806 178.429 176.600 0.039 0.000 0.983 71 E CA 0.530 56.969 56.400 0.066 0.000 0.818 71 E CB 0.053 29.776 29.700 0.039 0.000 0.758 71 E HN 0.320 nan 8.360 nan 0.000 0.467 72 I N 0.406 120.989 120.570 0.022 0.000 2.353 72 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 72 I C 2.225 178.333 176.117 -0.015 0.000 1.119 72 I CA 0.918 62.187 61.300 -0.052 0.000 1.417 72 I CB -0.252 37.659 38.000 -0.149 0.000 1.078 72 I HN 0.265 nan 8.210 nan 0.000 0.421 73 Y N 1.644 121.897 120.300 -0.079 0.000 2.224 73 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 73 Y C 2.516 178.394 175.900 -0.037 0.000 1.146 73 Y CA 1.533 59.600 58.100 -0.055 0.000 1.182 73 Y CB -0.046 38.400 38.460 -0.023 0.000 0.983 73 Y HN 0.150 nan 8.280 nan 0.000 0.524 74 Q N 1.048 120.920 119.800 0.120 0.000 2.436 74 Q HA -0.021 4.319 4.340 -0.000 0.000 0.209 74 Q C 0.161 176.128 176.000 -0.055 0.000 0.965 74 Q CA 0.821 56.644 55.803 0.034 0.000 0.910 74 Q CB -0.000 28.792 28.738 0.091 0.000 0.980 74 Q HN 0.663 nan 8.270 nan 0.000 0.491 78 R N -0.481 119.955 120.500 -0.105 0.000 4.023 78 R HA -0.060 4.280 4.340 -0.000 0.000 0.211 78 R C 0.785 177.047 176.300 -0.062 0.000 0.758 78 R CA 0.454 56.514 56.100 -0.068 0.000 0.677 78 R CB -1.210 29.052 30.300 -0.062 0.000 1.427 78 R HN 0.722 nan 8.270 nan 0.000 0.426 79 G N 0.986 109.758 108.800 -0.047 0.000 2.866 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.207 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.207 79 G C 0.230 175.101 174.900 -0.048 0.000 1.402 79 G CA 1.186 46.261 45.100 -0.042 0.000 0.830 79 G HN 0.745 nan 8.290 nan 0.000 0.644 80 R N -0.437 120.036 120.500 -0.045 0.000 2.316 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.318 80 R C 0.156 176.426 176.300 -0.051 0.000 0.981 80 R CA 1.972 58.044 56.100 -0.046 0.000 1.054 80 R CB -0.069 30.201 30.300 -0.050 0.000 0.826 80 R HN 0.479 nan 8.270 nan 0.000 0.429 81 K N 0.105 120.479 120.400 -0.043 0.000 2.010 81 K HA -0.027 4.293 4.320 -0.000 0.000 0.073 81 K C -1.660 174.928 176.600 -0.020 0.000 1.320 81 K CA 0.059 56.324 56.287 -0.037 0.000 0.420 81 K CB -0.080 32.396 32.500 -0.041 0.000 3.355 81 K HN 0.609 nan 8.250 nan 0.000 0.667 82 Q N 0.863 120.650 119.800 -0.022 0.000 2.397 82 Q HA 0.514 4.854 4.340 -0.000 0.000 0.260 82 Q C -0.585 175.401 176.000 -0.022 0.000 1.002 82 Q CA -0.341 55.454 55.803 -0.014 0.000 0.716 82 Q CB 1.934 30.662 28.738 -0.017 0.000 1.258 82 Q HN 0.354 nan 8.270 nan 0.000 0.477 83 A N 1.854 124.669 122.820 -0.009 0.000 2.632 83 A HA 0.031 4.351 4.320 -0.000 0.000 0.231 83 A C 0.476 178.024 177.584 -0.061 0.000 1.027 83 A CA 0.540 52.556 52.037 -0.034 0.000 0.759 83 A CB 0.251 19.263 19.000 0.020 0.000 0.939 83 A HN 0.575 nan 8.150 nan 0.000 0.505 84 S N 1.174 116.811 115.700 -0.106 0.000 2.592 84 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 84 S C 0.636 175.183 174.600 -0.088 0.000 1.326 84 S CA 0.178 58.321 58.200 -0.096 0.000 1.024 84 S CB 0.585 63.713 63.200 -0.120 0.000 0.921 84 S HN 1.299 nan 8.310 nan 0.000 0.527 85 S N 1.611 117.271 115.700 -0.067 0.000 2.565 85 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 85 S C 0.546 175.103 174.600 -0.071 0.000 1.326 85 S CA -0.439 57.728 58.200 -0.056 0.000 1.045 85 S CB 0.472 63.647 63.200 -0.042 0.000 0.918 85 S HN 0.767 nan 8.310 nan 0.000 0.505 86 Q N 2.497 122.261 119.800 -0.061 0.000 2.247 86 Q HA 0.147 4.487 4.340 -0.000 0.000 0.204 86 Q C 1.393 177.366 176.000 -0.045 0.000 0.872 86 Q CA -0.049 55.710 55.803 -0.074 0.000 0.951 86 Q CB 0.182 28.892 28.738 -0.047 0.000 1.099 86 Q HN 0.773 nan 8.270 nan 0.000 0.501 87 E N 0.825 121.007 120.200 -0.030 0.000 2.070 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 87 E C -0.880 175.723 176.600 0.006 0.000 1.004 87 E CA 1.441 57.841 56.400 -0.000 0.000 0.805 87 E CB -0.450 29.242 29.700 -0.014 0.000 0.744 87 E HN 0.276 nan 8.360 nan 0.000 0.451 88 P HA -0.139 nan 4.420 nan 0.000 0.217 88 P C 1.533 178.749 177.300 -0.140 0.000 1.150 88 P CA 0.798 63.865 63.100 -0.055 0.000 0.832 88 P CB -0.027 31.640 31.700 -0.056 0.000 0.787 89 L N -1.922 119.155 121.223 -0.243 0.000 2.056 89 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 89 L C 2.299 178.771 176.870 -0.663 0.000 1.078 89 L CA 1.738 56.237 54.840 -0.568 0.000 0.749 89 L CB -1.438 40.216 42.059 -0.675 0.000 0.901 89 L HN -0.095 nan 8.230 nan 0.000 0.433 90 Y N 0.239 120.320 120.300 -0.364 0.000 2.181 90 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 90 Y C 2.283 178.221 175.900 0.063 0.000 1.146 90 Y CA 2.043 60.108 58.100 -0.059 0.000 1.164 90 Y CB -0.035 38.473 38.460 0.080 0.000 0.982 90 Y HN 0.306 nan 8.280 nan 0.000 0.515 91 D N -0.200 120.318 120.400 0.196 0.000 2.144 91 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 91 D C 2.113 178.475 176.300 0.102 0.000 0.978 91 D CA 1.060 55.166 54.000 0.176 0.000 0.833 91 D CB -0.465 40.408 40.800 0.121 0.000 0.961 91 D HN 0.355 nan 8.370 nan 0.000 0.470 92 L N 0.376 121.589 121.223 -0.018 0.000 1.994 92 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 92 L C 0.621 177.547 176.870 0.093 0.000 1.071 92 L CA 1.220 56.065 54.840 0.008 0.000 0.745 92 L CB -0.501 41.500 42.059 -0.097 0.000 0.892 92 L HN -0.051 nan 8.230 nan 0.000 0.431 96 L N 2.596 123.975 121.223 0.261 0.000 2.079 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 96 L C 1.908 178.914 176.870 0.227 0.000 1.081 96 L CA 1.956 56.962 54.840 0.276 0.000 0.752 96 L CB -0.433 41.764 42.059 0.229 0.000 0.896 96 L HN 0.268 nan 8.230 nan 0.000 0.433 97 Q N -2.527 117.385 119.800 0.187 0.000 2.398 97 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 97 Q C 1.607 177.655 176.000 0.079 0.000 0.932 97 Q CA 1.076 56.965 55.803 0.142 0.000 0.916 97 Q CB 0.243 29.081 28.738 0.167 0.000 1.024 97 Q HN 0.392 nan 8.270 nan 0.000 0.504 98 T N -0.121 114.479 114.554 0.077 0.000 3.000 98 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 98 T C 0.792 175.437 174.700 -0.092 0.000 1.034 98 T CA 0.319 62.425 62.100 0.010 0.000 1.060 98 T CB 0.280 69.180 68.868 0.053 0.000 0.983 98 T HN 0.325 nan 8.240 nan 0.000 0.482 99 G N 3.223 111.923 108.800 -0.168 0.000 2.630 99 G HA2 0.239 4.199 3.960 -0.000 0.000 0.236 99 G HA3 0.239 4.199 3.960 -0.000 0.000 0.236 99 G C -2.186 172.171 174.900 -0.906 0.000 1.248 99 G CA -0.848 43.862 45.100 -0.650 0.000 0.844 99 G HN 0.107 nan 8.290 nan 0.000 0.588 100 P HA 0.200 nan 4.420 nan 0.000 0.220 100 P C -1.481 175.592 177.300 -0.379 0.000 1.806 100 P CA 0.103 62.927 63.100 -0.461 0.000 0.976 100 P CB -0.639 30.932 31.700 -0.216 0.000 1.952 101 Y N -2.842 117.492 120.300 0.057 0.000 2.687 101 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 101 Y C -1.120 174.815 175.900 0.058 0.000 1.189 101 Y CA -1.922 56.208 58.100 0.049 0.000 1.097 101 Y CB 0.226 38.710 38.460 0.039 0.000 1.342 101 Y HN -0.301 nan 8.280 nan 0.000 0.461 102 V N 2.362 122.440 119.914 0.274 0.000 2.432 102 V HA 0.541 4.661 4.120 -0.000 0.000 0.275 102 V C 0.206 176.415 176.094 0.191 0.000 1.043 102 V CA 0.023 62.444 62.300 0.202 0.000 0.925 102 V CB 1.153 33.056 31.823 0.133 0.000 0.985 102 V HN 0.929 nan 8.190 nan 0.000 0.466 103 T N 4.020 118.690 114.554 0.193 0.000 2.795 103 T HA 0.779 5.129 4.350 -0.000 0.000 0.282 103 T C -0.636 174.110 174.700 0.077 0.000 0.980 103 T CA -0.509 61.667 62.100 0.127 0.000 1.012 103 T CB 0.998 69.975 68.868 0.181 0.000 0.936 103 T HN 0.370 nan 8.240 nan 0.000 0.457 104 I N 2.166 122.751 120.570 0.026 0.000 2.498 104 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 104 I C 0.018 176.159 176.117 0.040 0.000 1.032 104 I CA -0.969 60.337 61.300 0.009 0.000 1.073 104 I CB 2.377 40.351 38.000 -0.043 0.000 1.251 104 I HN 0.589 nan 8.210 nan 0.000 0.426 105 S N 3.959 119.686 115.700 0.046 0.000 2.422 105 S HA 0.233 4.703 4.470 -0.000 0.000 0.298 105 S C -0.455 174.153 174.600 0.014 0.000 1.118 105 S CA -0.319 57.925 58.200 0.074 0.000 1.083 105 S CB -0.024 63.178 63.200 0.003 0.000 0.971 105 S HN 0.503 nan 8.310 nan 0.000 0.478 106 H N 3.817 122.874 119.070 -0.022 0.000 2.685 106 H HA 0.457 5.013 4.556 -0.000 0.000 0.286 106 H C -0.973 174.296 175.328 -0.097 0.000 1.102 106 H CA -0.687 55.341 56.048 -0.034 0.000 1.254 106 H CB 0.286 30.077 29.762 0.049 0.000 1.397 106 H HN 0.291 nan 8.280 nan 0.000 0.473 107 V N 7.092 126.959 119.914 -0.078 0.000 2.383 107 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 107 V C 0.047 176.095 176.094 -0.076 0.000 1.036 107 V CA -0.563 61.569 62.300 -0.281 0.000 0.889 107 V CB 1.023 32.623 31.823 -0.371 0.000 0.985 107 V HN 0.761 nan 8.190 nan 0.000 0.459 108 R N 3.475 123.941 120.500 -0.056 0.000 2.628 108 R HA 0.740 5.080 4.340 -0.000 0.000 0.288 108 R C 0.354 176.643 176.300 -0.020 0.000 0.980 108 R CA 0.059 56.134 56.100 -0.041 0.000 0.891 108 R CB 1.934 32.191 30.300 -0.071 0.000 1.188 108 R HN 1.032 nan 8.270 nan 0.000 0.450 109 G N 2.355 111.122 108.800 -0.055 0.000 2.632 109 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 109 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 109 G C -0.935 173.897 174.900 -0.112 0.000 1.341 109 G CA -0.670 44.396 45.100 -0.057 0.000 0.880 109 G HN 0.487 nan 8.290 nan 0.000 0.566 110 K N -0.447 119.925 120.400 -0.047 0.000 2.350 110 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 110 K C -0.068 176.564 176.600 0.054 0.000 1.027 110 K CA -0.193 56.084 56.287 -0.016 0.000 0.969 110 K CB 1.340 33.893 32.500 0.088 0.000 0.954 110 K HN 0.532 nan 8.250 nan 0.000 0.474 111 V N 2.868 122.744 119.914 -0.064 0.000 2.588 111 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 111 V C -0.816 175.299 176.094 0.034 0.000 1.042 111 V CA -0.969 61.349 62.300 0.030 0.000 0.877 111 V CB 1.727 33.476 31.823 -0.122 0.000 0.996 111 V HN 0.834 nan 8.190 nan 0.000 0.425 112 N N 2.745 121.449 118.700 0.007 0.000 2.308 112 N HA 0.748 5.488 4.740 -0.000 0.000 0.283 112 N C 0.174 175.595 175.510 -0.148 0.000 1.105 112 N CA 0.539 53.471 53.050 -0.197 0.000 0.840 112 N CB 2.181 40.214 38.487 -0.758 0.000 1.633 112 N HN 1.116 nan 8.380 nan 0.000 0.476 113 A N 2.002 124.768 122.820 -0.090 0.000 5.213 113 A HA -0.302 4.018 4.320 -0.000 0.000 0.347 113 A C 1.797 179.424 177.584 0.073 0.000 1.682 113 A CA 2.302 54.338 52.037 -0.002 0.000 0.701 113 A CB -2.185 16.793 19.000 -0.037 0.000 1.474 113 A HN 1.322 nan 8.150 nan 0.000 0.405 114 G N -1.165 107.709 108.800 0.123 0.000 2.479 114 G HA2 0.137 4.097 3.960 -0.000 0.000 0.220 114 G HA3 0.137 4.097 3.960 -0.000 0.000 0.220 114 G C 1.679 176.702 174.900 0.206 0.000 1.115 114 G CA 1.752 46.993 45.100 0.237 0.000 0.757 114 G HN 1.893 nan 8.290 nan 0.000 0.560 115 G N 0.711 109.628 108.800 0.195 0.000 2.432 115 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 115 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 115 G C 1.672 176.726 174.900 0.257 0.000 1.135 115 G CA 0.436 45.726 45.100 0.317 0.000 0.767 115 G HN 0.431 nan 8.290 nan 0.000 0.550 116 L N 0.697 121.991 121.223 0.119 0.000 2.265 116 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 116 L C 2.973 179.708 176.870 -0.224 0.000 1.117 116 L CA 0.837 55.707 54.840 0.050 0.000 0.782 116 L CB -0.342 41.758 42.059 0.068 0.000 0.914 116 L HN 0.362 nan 8.230 nan 0.000 0.441 117 G N -0.639 107.813 108.800 -0.579 0.000 2.404 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 117 G C 1.276 175.183 174.900 -1.656 0.000 1.174 117 G CA 0.291 44.382 45.100 -1.681 0.000 0.780 117 G HN 0.188 nan 8.290 nan 0.000 0.537 118 F N 0.739 120.210 119.950 -0.798 0.000 2.102 118 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 118 F C 2.910 178.656 175.800 -0.089 0.000 1.105 118 F CA 0.761 58.611 58.000 -0.250 0.000 1.239 118 F CB -0.665 38.526 39.000 0.319 0.000 0.991 118 F HN -0.031 nan 8.300 nan 0.000 0.474 119 V N -1.077 118.944 119.914 0.178 0.000 2.295 119 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 119 V C 2.317 178.388 176.094 -0.038 0.000 1.049 119 V CA 2.164 64.506 62.300 0.069 0.000 1.024 119 V CB -0.970 30.900 31.823 0.077 0.000 0.648 119 V HN 0.272 nan 8.190 nan 0.000 0.447 120 S N 0.185 115.810 115.700 -0.124 0.000 2.383 120 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 120 S C 2.132 176.691 174.600 -0.068 0.000 1.026 120 S CA 1.304 59.448 58.200 -0.094 0.000 0.981 120 S CB -0.392 62.758 63.200 -0.084 0.000 0.818 120 S HN 0.646 nan 8.310 nan 0.000 0.472 121 A N 1.506 124.181 122.820 -0.240 0.000 2.014 121 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 121 A C 1.487 179.074 177.584 0.004 0.000 1.163 121 A CA 1.001 52.927 52.037 -0.185 0.000 0.652 121 A CB -1.012 17.616 19.000 -0.620 0.000 0.808 121 A HN 0.549 nan 8.150 nan 0.000 0.449 122 T N -1.509 113.064 114.554 0.032 0.000 2.926 122 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 122 T C 0.344 175.095 174.700 0.086 0.000 1.059 122 T CA 0.068 62.225 62.100 0.094 0.000 1.122 122 T CB 0.724 69.655 68.868 0.105 0.000 0.972 122 T HN 0.277 nan 8.240 nan 0.000 0.545 123 D N 0.924 121.389 120.400 0.109 0.000 2.123 123 D HA -0.013 4.627 4.640 -0.000 0.000 0.196 123 D C 0.717 177.071 176.300 0.089 0.000 0.992 123 D CA 1.360 55.427 54.000 0.111 0.000 0.833 123 D CB 0.067 40.948 40.800 0.135 0.000 0.954 123 D HN 0.594 nan 8.370 nan 0.000 0.455 124 I N -0.374 120.236 120.570 0.067 0.000 2.686 124 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 124 I C -0.881 175.232 176.117 -0.008 0.000 1.114 124 I CA -0.978 60.343 61.300 0.035 0.000 1.038 124 I CB 2.517 40.540 38.000 0.037 0.000 1.238 124 I HN -0.243 nan 8.210 nan 0.000 0.420 125 A N 7.116 129.917 122.820 -0.031 0.000 2.343 125 A HA 0.897 5.217 4.320 -0.000 0.000 0.308 125 A C -0.803 176.738 177.584 -0.071 0.000 1.092 125 A CA -0.492 51.513 52.037 -0.053 0.000 0.751 125 A CB 1.096 20.067 19.000 -0.049 0.000 1.203 125 A HN 0.732 nan 8.150 nan 0.000 0.452 126 I N -0.522 119.997 120.570 -0.086 0.000 2.689 126 I HA 0.970 5.140 4.170 -0.000 0.000 0.299 126 I C -0.203 175.949 176.117 0.059 0.000 1.059 126 I CA -0.955 60.306 61.300 -0.064 0.000 1.055 126 I CB 2.286 40.142 38.000 -0.240 0.000 1.243 126 I HN 0.708 nan 8.210 nan 0.000 0.425 127 A N 3.280 126.184 122.820 0.141 0.000 2.486 127 A HA 0.660 4.980 4.320 -0.000 0.000 0.289 127 A C -0.899 176.820 177.584 0.225 0.000 1.176 127 A CA -0.346 51.804 52.037 0.189 0.000 0.757 127 A CB 1.488 20.613 19.000 0.208 0.000 1.337 127 A HN 0.864 nan 8.150 nan 0.000 0.423 128 D N -0.069 120.441 120.400 0.183 0.000 2.772 128 D HA 0.076 4.716 4.640 -0.000 0.000 0.272 128 D C 0.704 177.100 176.300 0.161 0.000 1.314 128 D CA 0.373 54.476 54.000 0.171 0.000 0.835 128 D CB 0.572 41.449 40.800 0.127 0.000 1.080 128 D HN 0.701 nan 8.370 nan 0.000 0.482 129 Q N -0.742 119.190 119.800 0.219 0.000 2.223 129 Q HA -0.301 4.039 4.340 -0.000 0.000 0.150 129 Q C -0.105 175.930 176.000 0.057 0.000 0.715 129 Q CA 2.241 58.144 55.803 0.166 0.000 1.376 129 Q CB -2.284 26.570 28.738 0.194 0.000 1.373 129 Q HN 0.341 nan 8.270 nan 0.000 0.940 130 T N -0.053 114.523 114.554 0.036 0.000 3.086 130 T HA 0.572 4.922 4.350 -0.000 0.000 0.250 130 T C 0.477 175.143 174.700 -0.056 0.000 1.074 130 T CA 0.729 62.825 62.100 -0.006 0.000 0.988 130 T CB -0.141 68.725 68.868 -0.003 0.000 0.988 130 T HN 0.572 nan 8.240 nan 0.000 0.530 131 A N 1.510 124.287 122.820 -0.072 0.000 2.388 131 A HA 0.629 4.949 4.320 -0.000 0.000 0.257 131 A C 0.383 177.788 177.584 -0.299 0.000 1.095 131 A CA -0.368 51.533 52.037 -0.227 0.000 0.791 131 A CB 0.275 19.160 19.000 -0.190 0.000 1.029 131 A HN 0.525 nan 8.150 nan 0.000 0.489 132 S N 0.558 115.929 115.700 -0.547 0.000 2.546 132 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 132 S C -0.986 173.225 174.600 -0.649 0.000 1.121 132 S CA -0.645 57.338 58.200 -0.361 0.000 0.887 132 S CB 1.023 64.138 63.200 -0.142 0.000 1.094 132 S HN 0.505 nan 8.310 nan 0.000 0.474 133 F N 1.305 121.229 119.950 -0.044 0.000 2.540 133 F HA 0.798 5.325 4.527 -0.000 0.000 0.317 133 F C 0.417 176.207 175.800 -0.016 0.000 1.104 133 F CA -0.399 57.588 58.000 -0.022 0.000 0.913 133 F CB 2.607 41.581 39.000 -0.043 0.000 1.170 133 F HN 0.931 nan 8.300 nan 0.000 0.450 134 S N 2.511 118.287 115.700 0.128 0.000 2.550 134 S HA 0.812 5.282 4.470 -0.000 0.000 0.270 134 S C -1.708 172.910 174.600 0.030 0.000 1.145 134 S CA -0.922 57.316 58.200 0.064 0.000 0.852 134 S CB 1.672 64.882 63.200 0.016 0.000 1.119 134 S HN 0.631 nan 8.310 nan 0.000 0.465 135 L N 2.966 124.208 121.223 0.031 0.000 2.401 135 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 135 L C 0.700 177.576 176.870 0.010 0.000 1.004 135 L CA -0.465 54.393 54.840 0.030 0.000 0.881 135 L CB 1.894 43.995 42.059 0.069 0.000 1.219 135 L HN 1.000 nan 8.230 nan 0.000 0.441 136 S N -0.928 114.767 115.700 -0.008 0.000 2.512 136 S HA 0.036 4.506 4.470 -0.000 0.000 0.216 136 S C 1.153 175.796 174.600 0.073 0.000 1.006 136 S CA -0.319 57.880 58.200 -0.003 0.000 0.915 136 S CB 0.230 63.416 63.200 -0.023 0.000 0.824 136 S HN 0.591 nan 8.310 nan 0.000 0.497 137 E N 2.109 122.384 120.200 0.126 0.000 2.136 137 E HA -0.186 4.163 4.350 -0.000 0.000 0.202 137 E C 1.643 178.389 176.600 0.243 0.000 1.019 137 E CA 1.303 57.854 56.400 0.251 0.000 0.819 137 E CB -0.632 29.182 29.700 0.190 0.000 0.739 137 E HN 0.386 nan 8.360 nan 0.000 0.458 138 L N 0.430 121.728 121.223 0.125 0.000 2.263 138 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 138 L C 1.687 178.526 176.870 -0.052 0.000 1.111 138 L CA 1.439 56.322 54.840 0.070 0.000 0.773 138 L CB -0.231 41.846 42.059 0.030 0.000 0.906 138 L HN 0.200 nan 8.230 nan 0.000 0.439 139 L N -2.229 118.894 121.223 -0.167 0.000 2.275 139 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 139 L C 1.291 177.752 176.870 -0.681 0.000 1.119 139 L CA 0.759 55.290 54.840 -0.516 0.000 0.790 139 L CB -0.407 41.236 42.059 -0.694 0.000 0.919 139 L HN 0.190 nan 8.230 nan 0.000 0.443 140 F N -0.555 119.377 119.950 -0.029 0.000 2.641 140 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 140 F C 1.695 177.573 175.800 0.130 0.000 1.098 140 F CA 0.290 58.415 58.000 0.209 0.000 1.318 140 F CB 0.105 39.264 39.000 0.266 0.000 1.035 140 F HN 0.086 nan 8.300 nan 0.000 0.551 141 G N 0.888 109.784 108.800 0.161 0.000 2.155 141 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 141 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 141 G C 0.086 175.047 174.900 0.101 0.000 0.983 141 G CA 0.161 45.337 45.100 0.127 0.000 0.676 141 G HN 0.320 nan 8.290 nan 0.000 0.528 142 L N -0.722 120.556 121.223 0.092 0.000 2.358 142 L HA 0.886 5.226 4.340 -0.000 0.000 0.268 142 L C 0.271 177.195 176.870 0.089 0.000 1.032 142 L CA -1.680 53.105 54.840 -0.091 0.000 0.805 142 L CB 1.480 43.427 42.059 -0.187 0.000 1.253 142 L HN 0.342 nan 8.230 nan 0.000 0.452 143 Y N -1.199 119.122 120.300 0.035 0.000 2.552 143 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 143 Y C -2.715 173.260 175.900 0.127 0.000 1.094 143 Y CA -2.657 55.490 58.100 0.079 0.000 1.028 143 Y CB 0.410 38.910 38.460 0.066 0.000 1.321 143 Y HN 0.294 nan 8.280 nan 0.000 0.456 144 P HA 0.118 nan 4.420 nan 0.000 0.238 144 P C 0.580 178.081 177.300 0.335 0.000 1.729 144 P CA 0.680 63.947 63.100 0.279 0.000 1.055 144 P CB 0.235 32.073 31.700 0.229 0.000 1.980 145 A N 1.354 124.372 122.820 0.330 0.000 1.873 145 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 145 A C 2.258 180.068 177.584 0.377 0.000 1.193 145 A CA 1.821 54.072 52.037 0.356 0.000 0.629 145 A CB -1.392 17.756 19.000 0.247 0.000 0.826 145 A HN 0.473 nan 8.150 nan 0.000 0.447 146 C N -1.425 118.129 119.300 0.423 0.000 2.432 146 C HA 0.035 4.495 4.460 -0.000 0.000 0.280 146 C C 2.714 178.115 174.990 0.685 0.000 1.353 146 C CA 0.796 60.189 59.018 0.625 0.000 1.766 146 C CB -1.209 26.860 27.740 0.549 0.000 1.924 146 C HN 0.450 nan 8.230 nan 0.000 0.509 147 V N 0.773 120.991 119.914 0.506 0.000 2.346 147 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 147 V C 2.373 178.624 176.094 0.262 0.000 1.037 147 V CA 1.530 64.008 62.300 0.297 0.000 1.029 147 V CB -0.602 31.312 31.823 0.153 0.000 0.663 147 V HN 0.510 nan 8.190 nan 0.000 0.454 148 L N -0.045 121.320 121.223 0.238 0.000 2.034 148 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 148 L C 0.055 176.987 176.870 0.104 0.000 1.077 148 L CA 2.236 57.174 54.840 0.165 0.000 0.769 148 L CB -1.994 40.167 42.059 0.171 0.000 0.890 148 L HN 0.349 nan 8.230 nan 0.000 0.435 149 P HA -0.184 nan 4.420 nan 0.000 0.215 149 P C 1.504 178.694 177.300 -0.183 0.000 1.157 149 P CA 1.575 64.621 63.100 -0.089 0.000 0.868 149 P CB -0.055 31.554 31.700 -0.151 0.000 0.788 150 F N -1.494 118.441 119.950 -0.025 0.000 2.186 150 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 150 F C 2.203 177.959 175.800 -0.073 0.000 1.090 150 F CA 0.832 58.781 58.000 -0.085 0.000 1.307 150 F CB -1.408 37.469 39.000 -0.204 0.000 1.019 150 F HN -0.147 nan 8.300 nan 0.000 0.489 151 L N 0.367 121.660 121.223 0.118 0.000 2.056 151 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 151 L C 2.088 178.984 176.870 0.043 0.000 1.078 151 L CA 1.602 56.480 54.840 0.063 0.000 0.749 151 L CB -0.752 41.348 42.059 0.068 0.000 0.901 151 L HN 0.115 nan 8.230 nan 0.000 0.433 152 I N -0.550 120.039 120.570 0.031 0.000 2.208 152 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 152 I C 2.719 178.833 176.117 -0.005 0.000 1.097 152 I CA 1.484 62.788 61.300 0.006 0.000 1.363 152 I CB -0.414 37.583 38.000 -0.006 0.000 1.051 152 I HN 0.322 nan 8.210 nan 0.000 0.413 153 R N 1.126 121.620 120.500 -0.009 0.000 2.127 153 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 153 R C 2.338 178.643 176.300 0.009 0.000 1.134 153 R CA 1.551 57.646 56.100 -0.009 0.000 0.975 153 R CB -0.044 30.248 30.300 -0.014 0.000 0.865 153 R HN 0.351 nan 8.270 nan 0.000 0.447 154 R N 0.004 120.516 120.500 0.021 0.000 2.075 154 R HA 0.046 4.386 4.340 -0.000 0.000 0.220 154 R C 2.220 178.537 176.300 0.028 0.000 1.118 154 R CA 1.468 57.584 56.100 0.026 0.000 0.986 154 R CB -0.030 30.284 30.300 0.024 0.000 0.884 154 R HN 0.391 nan 8.270 nan 0.000 0.439 155 I N -2.903 117.684 120.570 0.027 0.000 4.018 155 I HA 0.414 4.584 4.170 -0.000 0.000 0.337 155 I C 0.340 176.434 176.117 -0.039 0.000 1.327 155 I CA -0.037 61.277 61.300 0.023 0.000 1.100 155 I CB 0.726 38.772 38.000 0.077 0.000 1.025 155 I HN 0.144 nan 8.210 nan 0.000 0.396 156 G N 2.071 110.852 108.800 -0.032 0.000 2.730 156 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 156 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 156 G C 0.133 174.998 174.900 -0.058 0.000 1.343 156 G CA -0.138 44.930 45.100 -0.053 0.000 0.826 156 G HN 0.378 nan 8.290 nan 0.000 0.582 157 R N 0.026 120.490 120.500 -0.059 0.000 2.075 157 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 157 R C 2.689 178.964 176.300 -0.042 0.000 1.126 157 R CA 1.937 58.003 56.100 -0.055 0.000 0.963 157 R CB -0.226 30.027 30.300 -0.078 0.000 0.858 157 R HN 0.564 nan 8.270 nan 0.000 0.435 158 Q N 1.216 120.976 119.800 -0.067 0.000 2.020 158 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 158 Q C 1.698 177.651 176.000 -0.077 0.000 0.982 158 Q CA 1.675 57.451 55.803 -0.045 0.000 0.838 158 Q CB 0.044 28.719 28.738 -0.106 0.000 0.899 158 Q HN -0.069 nan 8.270 nan 0.000 0.423 159 K N 0.092 120.351 120.400 -0.236 0.000 2.103 159 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 159 K C 1.918 178.429 176.600 -0.149 0.000 1.048 159 K CA 1.302 57.330 56.287 -0.432 0.000 0.930 159 K CB -0.736 31.317 32.500 -0.745 0.000 0.716 159 K HN 0.336 nan 8.250 nan 0.000 0.444 160 A N 0.240 123.041 122.820 -0.032 0.000 1.930 160 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 160 A C 2.143 179.799 177.584 0.120 0.000 1.175 160 A CA 1.451 53.526 52.037 0.062 0.000 0.627 160 A CB -0.650 18.383 19.000 0.055 0.000 0.815 160 A HN 0.455 nan 8.150 nan 0.000 0.443 161 H N -2.746 116.321 119.070 -0.005 0.000 2.326 161 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 161 H C 0.954 176.314 175.328 0.053 0.000 1.081 161 H CA 0.986 57.038 56.048 0.007 0.000 1.334 161 H CB -0.157 29.599 29.762 -0.010 0.000 1.385 161 H HN 0.469 nan 8.280 nan 0.000 0.504 168 K N 2.672 123.026 120.400 -0.077 0.000 2.174 168 K HA 0.510 4.830 4.320 -0.000 0.000 0.275 168 K C -2.759 173.836 176.600 -0.009 0.000 1.015 168 K CA -1.813 54.448 56.287 -0.044 0.000 0.933 168 K CB 0.800 33.269 32.500 -0.052 0.000 1.025 168 K HN -0.073 nan 8.250 nan 0.000 0.463 169 P HA 0.091 nan 4.420 nan 0.000 0.272 169 P C -0.735 176.574 177.300 0.015 0.000 1.223 169 P CA -0.269 62.844 63.100 0.023 0.000 0.784 169 P CB 0.447 32.156 31.700 0.015 0.000 0.923 170 I N -1.867 118.720 120.570 0.027 0.000 2.750 170 I HA 0.639 4.809 4.170 -0.000 0.000 0.308 170 I C 0.094 176.193 176.117 -0.030 0.000 1.016 170 I CA -0.997 60.265 61.300 -0.063 0.000 1.098 170 I CB 2.098 39.958 38.000 -0.233 0.000 1.279 170 I HN 0.274 nan 8.210 nan 0.000 0.454 171 S N 2.802 118.430 115.700 -0.120 0.000 2.632 171 S HA 0.208 4.678 4.470 -0.000 0.000 0.267 171 S C 0.859 175.384 174.600 -0.124 0.000 1.276 171 S CA -0.374 57.766 58.200 -0.100 0.000 0.998 171 S CB 1.874 64.995 63.200 -0.132 0.000 0.953 171 S HN 0.703 nan 8.310 nan 0.000 0.547 172 V N 1.373 121.221 119.914 -0.111 0.000 2.490 172 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 172 V C 2.415 178.158 176.094 -0.584 0.000 1.061 172 V CA 2.227 64.405 62.300 -0.203 0.000 1.064 172 V CB -1.073 30.613 31.823 -0.228 0.000 0.670 172 V HN 0.923 nan 8.190 nan 0.000 0.461 173 Q N 0.088 119.552 119.800 -0.558 0.000 2.061 173 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 173 Q C 2.225 177.974 176.000 -0.418 0.000 0.984 173 Q CA 2.534 58.022 55.803 -0.526 0.000 0.846 173 Q CB -0.320 28.262 28.738 -0.260 0.000 0.902 173 Q HN 0.749 nan 8.270 nan 0.000 0.421 174 E N -0.646 119.280 120.200 -0.457 0.000 2.107 174 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 174 E C 1.846 177.926 176.600 -0.868 0.000 0.982 174 E CA 0.697 56.671 56.400 -0.709 0.000 0.809 174 E CB -0.085 29.107 29.700 -0.847 0.000 0.756 174 E HN 0.378 nan 8.360 nan 0.000 0.459 175 A N 0.462 122.885 122.820 -0.662 0.000 1.908 175 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 175 A C 2.260 179.624 177.584 -0.366 0.000 1.181 175 A CA 1.996 53.678 52.037 -0.592 0.000 0.627 175 A CB -0.816 17.717 19.000 -0.779 0.000 0.818 175 A HN 0.295 nan 8.150 nan 0.000 0.445 176 S N -0.670 114.831 115.700 -0.331 0.000 2.368 176 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 176 S C 1.887 176.470 174.600 -0.029 0.000 1.029 176 S CA 1.666 59.789 58.200 -0.128 0.000 0.988 176 S CB -0.352 62.795 63.200 -0.088 0.000 0.838 176 S HN 0.659 nan 8.310 nan 0.000 0.462 177 E N -0.666 119.489 120.200 -0.074 0.000 2.150 177 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 177 E C 1.490 178.234 176.600 0.240 0.000 0.985 177 E CA 1.113 57.553 56.400 0.066 0.000 0.814 177 E CB -0.099 29.631 29.700 0.050 0.000 0.752 177 E HN 0.656 nan 8.360 nan 0.000 0.466 178 W N -0.363 120.907 121.300 -0.050 0.000 2.770 178 W HA 0.239 4.899 4.660 -0.000 0.000 0.256 178 W C 1.476 177.965 176.519 -0.050 0.000 1.291 178 W CA 0.956 58.273 57.345 -0.048 0.000 1.396 178 W CB -0.127 29.298 29.460 -0.058 0.000 1.114 178 W HN 0.206 nan 8.180 nan 0.000 0.637 179 G N -0.046 108.842 108.800 0.146 0.000 2.176 179 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 179 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 179 G C 0.826 175.736 174.900 0.017 0.000 0.986 179 G CA 0.208 45.351 45.100 0.071 0.000 0.643 179 G HN 0.252 nan 8.290 nan 0.000 0.522 180 L N 0.311 121.513 121.223 -0.035 0.000 2.109 180 L HA 0.406 4.746 4.340 -0.000 0.000 0.207 180 L C 0.962 177.723 176.870 -0.182 0.000 1.086 180 L CA 1.393 56.151 54.840 -0.137 0.000 0.760 180 L CB -0.038 41.848 42.059 -0.287 0.000 0.910 180 L HN 0.248 nan 8.230 nan 0.000 0.437 181 I N 0.193 120.653 120.570 -0.184 0.000 2.404 181 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 181 I C 0.707 176.820 176.117 -0.007 0.000 0.992 181 I CA -0.332 60.901 61.300 -0.113 0.000 1.149 181 I CB 1.324 39.246 38.000 -0.131 0.000 1.315 181 I HN 0.117 nan 8.210 nan 0.000 0.446 182 D N 4.327 124.738 120.400 0.020 0.000 2.162 182 D HA 0.100 4.740 4.640 -0.000 0.000 0.203 182 D C 0.575 176.941 176.300 0.109 0.000 0.967 182 D CA 1.034 55.072 54.000 0.064 0.000 0.840 182 D CB 0.852 41.691 40.800 0.066 0.000 0.972 182 D HN 0.610 nan 8.370 nan 0.000 0.482 183 A N 0.027 122.913 122.820 0.110 0.000 2.574 183 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 183 A C -1.503 176.201 177.584 0.199 0.000 1.062 183 A CA -0.784 51.339 52.037 0.142 0.000 0.686 183 A CB 1.254 20.342 19.000 0.146 0.000 1.285 183 A HN 0.118 nan 8.150 nan 0.000 0.403 184 F N 0.197 120.158 119.950 0.018 0.000 2.631 184 F HA 0.904 5.431 4.527 -0.000 0.000 0.308 184 F C -1.285 174.532 175.800 0.028 0.000 1.097 184 F CA -0.560 57.452 58.000 0.021 0.000 0.952 184 F CB 1.758 40.771 39.000 0.023 0.000 1.307 184 F HN 0.669 nan 8.300 nan 0.000 0.450 185 D N 1.202 121.590 120.400 -0.019 0.000 2.728 185 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 185 D C 0.043 176.383 176.300 0.066 0.000 1.225 185 D CA 0.022 53.953 54.000 -0.116 0.000 0.748 185 D CB 2.484 43.206 40.800 -0.130 0.000 1.326 185 D HN 0.874 nan 8.370 nan 0.000 0.426 186 A N 1.748 124.598 122.820 0.050 0.000 1.933 186 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 186 A C 0.928 178.546 177.584 0.057 0.000 1.175 186 A CA 1.227 53.305 52.037 0.069 0.000 0.628 186 A CB -0.187 18.843 19.000 0.049 0.000 0.814 186 A HN 0.535 nan 8.150 nan 0.000 0.444 187 E N 1.028 121.249 120.200 0.034 0.000 2.110 187 E HA 0.134 4.484 4.350 -0.000 0.000 0.300 187 E C 0.933 177.562 176.600 0.048 0.000 1.278 187 E CA 0.244 56.666 56.400 0.036 0.000 1.365 187 E CB 0.094 29.803 29.700 0.015 0.000 1.283 187 E HN 0.682 nan 8.360 nan 0.000 0.490 188 S N 0.631 116.388 115.700 0.094 0.000 2.474 188 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 188 S C 1.550 176.189 174.600 0.065 0.000 0.997 188 S CA 1.154 59.422 58.200 0.113 0.000 0.949 188 S CB 0.076 63.438 63.200 0.270 0.000 0.766 188 S HN 0.390 nan 8.310 nan 0.000 0.517 189 D N 1.988 122.449 120.400 0.102 0.000 2.097 189 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 189 D C 2.098 178.410 176.300 0.020 0.000 0.989 189 D CA 1.856 55.902 54.000 0.076 0.000 0.827 189 D CB -0.285 40.561 40.800 0.077 0.000 0.966 189 D HN 0.399 nan 8.370 nan 0.000 0.456 190 V N -0.879 119.048 119.914 0.021 0.000 2.427 190 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 190 V C 2.341 178.447 176.094 0.021 0.000 1.051 190 V CA 1.161 63.470 62.300 0.016 0.000 1.048 190 V CB -0.867 30.962 31.823 0.010 0.000 0.666 190 V HN 0.221 nan 8.190 nan 0.000 0.456 191 L N 0.120 121.353 121.223 0.017 0.000 2.042 191 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 191 L C 2.329 179.263 176.870 0.108 0.000 1.076 191 L CA 2.514 57.390 54.840 0.060 0.000 0.749 191 L CB -0.992 41.080 42.059 0.021 0.000 0.893 191 L HN 0.504 nan 8.230 nan 0.000 0.432 192 L N -0.393 120.790 121.223 -0.066 0.000 2.017 192 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 192 L C 2.631 179.519 176.870 0.030 0.000 1.073 192 L CA 1.705 56.472 54.840 -0.122 0.000 0.745 192 L CB -0.633 41.234 42.059 -0.320 0.000 0.894 192 L HN 0.203 nan 8.230 nan 0.000 0.432 193 R N -0.375 120.144 120.500 0.030 0.000 2.120 193 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 193 R C 2.258 178.587 176.300 0.048 0.000 1.123 193 R CA 1.573 57.701 56.100 0.047 0.000 0.975 193 R CB -0.296 30.026 30.300 0.036 0.000 0.866 193 R HN 0.410 nan 8.270 nan 0.000 0.446 194 K N -0.750 119.682 120.400 0.053 0.000 2.097 194 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 194 K C 1.836 178.419 176.600 -0.028 0.000 1.050 194 K CA 1.391 57.679 56.287 0.003 0.000 0.938 194 K CB -0.103 32.385 32.500 -0.020 0.000 0.718 194 K HN 0.288 nan 8.250 nan 0.000 0.442 195 H N 0.689 119.740 119.070 -0.031 0.000 2.357 195 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 195 H C 1.893 177.209 175.328 -0.020 0.000 1.082 195 H CA 1.228 57.260 56.048 -0.028 0.000 1.342 195 H CB -0.104 29.636 29.762 -0.037 0.000 1.389 195 H HN 0.022 nan 8.280 nan 0.000 0.511 196 L N -0.198 121.086 121.223 0.102 0.000 2.131 196 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 196 L C 2.065 178.953 176.870 0.030 0.000 1.092 196 L CA 0.739 55.610 54.840 0.053 0.000 0.759 196 L CB -0.366 41.723 42.059 0.050 0.000 0.903 196 L HN 0.285 nan 8.230 nan 0.000 0.435 197 L N -0.587 120.647 121.223 0.019 0.000 2.056 197 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 197 L C 2.856 179.720 176.870 -0.010 0.000 1.078 197 L CA 1.259 56.101 54.840 0.003 0.000 0.749 197 L CB -0.353 41.702 42.059 -0.007 0.000 0.901 197 L HN 0.232 nan 8.230 nan 0.000 0.433 198 R N -0.304 120.180 120.500 -0.027 0.000 2.119 198 R HA -0.030 4.310 4.340 -0.000 0.000 0.222 198 R C 2.181 178.472 176.300 -0.016 0.000 1.088 198 R CA 0.833 56.912 56.100 -0.036 0.000 0.984 198 R CB -0.159 30.097 30.300 -0.074 0.000 0.884 198 R HN 0.342 nan 8.270 nan 0.000 0.447 199 L N 0.225 121.450 121.223 0.004 0.000 2.291 199 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 199 L C 2.635 179.515 176.870 0.017 0.000 1.120 199 L CA 0.744 55.595 54.840 0.018 0.000 0.799 199 L CB -0.301 41.782 42.059 0.039 0.000 0.925 199 L HN 0.131 nan 8.230 nan 0.000 0.446 200 R N 0.805 121.314 120.500 0.014 0.000 2.152 200 R HA -0.140 4.199 4.340 -0.000 0.000 0.232 200 R C 2.168 178.475 176.300 0.012 0.000 1.117 200 R CA 1.120 57.230 56.100 0.016 0.000 0.981 200 R CB 0.006 30.316 30.300 0.017 0.000 0.870 200 R HN 0.280 nan 8.270 nan 0.000 0.451 201 R N -0.013 120.489 120.500 0.003 0.000 2.316 201 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 201 R C 0.217 176.517 176.300 -0.001 0.000 1.029 201 R CA 0.315 56.414 56.100 -0.002 0.000 1.018 201 R CB -0.042 30.251 30.300 -0.011 0.000 0.888 201 R HN 0.175 nan 8.270 nan 0.000 0.471 202 L N 1.108 122.334 121.223 0.004 0.000 2.379 202 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 202 L C 0.002 176.880 176.870 0.013 0.000 1.084 202 L CA -0.978 53.865 54.840 0.006 0.000 0.802 202 L CB 0.967 43.032 42.059 0.010 0.000 1.175 202 L HN 0.046 nan 8.230 nan 0.000 0.448 203 N N 0.484 119.190 118.700 0.009 0.000 2.443 203 N HA 0.171 4.911 4.740 -0.000 0.000 0.295 203 N C 0.453 175.964 175.510 0.002 0.000 1.076 203 N CA -0.654 52.400 53.050 0.006 0.000 0.919 203 N CB 1.556 40.043 38.487 -0.000 0.000 1.176 203 N HN 0.506 nan 8.380 nan 0.000 0.487 204 K N 1.884 122.286 120.400 0.003 0.000 2.001 204 K HA -0.197 4.122 4.320 -0.000 0.000 0.214 204 K C 0.993 177.556 176.600 -0.062 0.000 1.050 204 K CA 1.658 57.943 56.287 -0.005 0.000 0.934 204 K CB -0.043 32.462 32.500 0.008 0.000 0.718 204 K HN 0.600 nan 8.250 nan 0.000 0.443 205 K N -0.706 119.628 120.400 -0.110 0.000 2.152 205 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 205 K C 2.117 178.532 176.600 -0.308 0.000 1.048 205 K CA 1.212 57.334 56.287 -0.276 0.000 0.933 205 K CB -0.196 32.148 32.500 -0.260 0.000 0.721 205 K HN 0.355 nan 8.250 nan 0.000 0.447 206 G N 1.497 110.236 108.800 -0.102 0.000 2.402 206 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 206 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 206 G C 1.507 176.450 174.900 0.071 0.000 1.162 206 G CA 0.508 45.610 45.100 0.003 0.000 0.777 206 G HN 0.134 nan 8.290 nan 0.000 0.539 207 I N 1.248 121.849 120.570 0.052 0.000 2.233 207 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 207 I C 3.277 179.458 176.117 0.106 0.000 1.093 207 I CA 0.854 62.229 61.300 0.125 0.000 1.380 207 I CB -0.214 37.838 38.000 0.086 0.000 1.067 207 I HN 0.220 nan 8.210 nan 0.000 0.413 208 A N 0.219 123.034 122.820 -0.008 0.000 1.908 208 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 208 A C 2.107 179.741 177.584 0.084 0.000 1.181 208 A CA 1.793 53.811 52.037 -0.032 0.000 0.627 208 A CB -1.205 17.730 19.000 -0.108 0.000 0.818 208 A HN 0.497 nan 8.150 nan 0.000 0.445 209 H N -3.576 115.535 119.070 0.069 0.000 2.395 209 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 209 H C 2.025 177.432 175.328 0.131 0.000 1.070 209 H CA 1.459 57.556 56.048 0.082 0.000 1.356 209 H CB -0.094 29.710 29.762 0.070 0.000 1.401 209 H HN 0.691 nan 8.280 nan 0.000 0.524 210 Y N 2.050 122.461 120.300 0.185 0.000 2.220 210 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 210 Y C 1.903 177.920 175.900 0.194 0.000 1.129 210 Y CA 1.208 59.411 58.100 0.171 0.000 1.161 210 Y CB 0.018 38.542 38.460 0.106 0.000 0.997 210 Y HN -0.111 nan 8.280 nan 0.000 0.522 211 K N -0.047 120.245 120.400 -0.180 0.000 2.211 211 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 211 K C 2.094 178.598 176.600 -0.159 0.000 1.050 211 K CA 1.457 57.585 56.287 -0.266 0.000 0.945 211 K CB -0.123 32.322 32.500 -0.090 0.000 0.732 211 K HN 0.508 nan 8.250 nan 0.000 0.451 212 Q N -0.085 119.696 119.800 -0.032 0.000 2.123 212 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 212 Q C 0.920 176.913 176.000 -0.011 0.000 0.966 212 Q CA 0.571 56.375 55.803 0.002 0.000 0.845 212 Q CB -0.066 28.719 28.738 0.077 0.000 0.907 212 Q HN 0.157 nan 8.270 nan 0.000 0.439 216 S N 1.721 117.201 115.700 -0.367 0.000 2.428 216 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 216 S C 1.524 175.828 174.600 -0.493 0.000 1.014 216 S CA 0.867 58.865 58.200 -0.337 0.000 0.957 216 S CB -0.131 62.944 63.200 -0.208 0.000 0.784 216 S HN 0.213 nan 8.310 nan 0.000 0.499 217 L N 1.164 122.034 121.223 -0.590 0.000 2.162 217 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 217 L C 0.359 176.980 176.870 -0.414 0.000 1.086 217 L CA 1.157 55.715 54.840 -0.470 0.000 0.778 217 L CB -0.157 41.594 42.059 -0.514 0.000 0.928 217 L HN 0.128 nan 8.230 nan 0.000 0.446 218 D N -2.050 118.063 120.400 -0.478 0.000 2.440 218 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 218 D C 0.428 176.484 176.300 -0.408 0.000 1.084 218 D CA -0.131 53.662 54.000 -0.345 0.000 0.843 218 D CB 0.607 41.286 40.800 -0.203 0.000 1.097 218 D HN 0.143 nan 8.370 nan 0.000 0.531 219 H N 2.975 122.005 119.070 -0.068 0.000 2.652 219 H HA 0.008 4.564 4.556 -0.000 0.000 0.274 219 H C 1.522 176.822 175.328 -0.047 0.000 1.021 219 H CA 0.264 56.282 56.048 -0.051 0.000 1.187 219 H CB 0.575 30.311 29.762 -0.044 0.000 1.505 219 H HN 0.616 nan 8.280 nan 0.000 0.530 220 Q N 0.777 120.592 119.800 0.026 0.000 2.133 220 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 220 Q C 1.714 177.694 176.000 -0.033 0.000 0.991 220 Q CA 2.053 57.852 55.803 -0.006 0.000 0.867 220 Q CB -0.608 28.109 28.738 -0.035 0.000 0.911 220 Q HN 0.103 nan 8.270 nan 0.000 0.417 221 V N 1.205 121.070 119.914 -0.082 0.000 2.307 221 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 221 V C 2.654 178.767 176.094 0.031 0.000 1.045 221 V CA 1.817 64.017 62.300 -0.167 0.000 1.024 221 V CB -0.600 31.016 31.823 -0.344 0.000 0.651 221 V HN 0.591 nan 8.190 nan 0.000 0.449 222 S N 0.025 115.768 115.700 0.071 0.000 2.353 222 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 222 S C 2.223 176.860 174.600 0.062 0.000 1.035 222 S CA 1.367 59.637 58.200 0.117 0.000 1.025 222 S CB -0.282 62.994 63.200 0.127 0.000 0.902 222 S HN 0.444 nan 8.310 nan 0.000 0.440 223 R N 1.344 121.873 120.500 0.048 0.000 2.127 223 R HA 0.061 4.401 4.340 -0.000 0.000 0.238 223 R C 2.335 178.628 176.300 -0.011 0.000 1.134 223 R CA 1.295 57.400 56.100 0.008 0.000 0.975 223 R CB -1.558 28.748 30.300 0.010 0.000 0.865 223 R HN 0.569 nan 8.270 nan 0.000 0.447 224 A N 0.912 123.734 122.820 0.004 0.000 2.208 224 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 224 A C 2.094 179.631 177.584 -0.079 0.000 1.161 224 A CA 0.568 52.605 52.037 -0.001 0.000 0.782 224 A CB -0.246 18.777 19.000 0.038 0.000 0.816 224 A HN 0.228 nan 8.150 nan 0.000 0.477 225 K N 0.383 120.662 120.400 -0.200 0.000 1.991 225 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 225 K C 2.166 178.527 176.600 -0.397 0.000 1.049 225 K CA 1.444 57.350 56.287 -0.635 0.000 0.932 225 K CB -0.376 31.796 32.500 -0.547 0.000 0.717 225 K HN 0.348 nan 8.250 nan 0.000 0.441 226 A N 0.664 123.361 122.820 -0.206 0.000 1.873 226 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 226 A C 2.235 179.765 177.584 -0.090 0.000 1.193 226 A CA 2.493 54.453 52.037 -0.129 0.000 0.629 226 A CB -1.277 17.676 19.000 -0.078 0.000 0.826 226 A HN 0.524 nan 8.150 nan 0.000 0.447 227 T N 0.303 114.820 114.554 -0.062 0.000 2.759 227 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 227 T C 2.155 176.865 174.700 0.017 0.000 1.042 227 T CA 1.679 63.772 62.100 -0.012 0.000 1.140 227 T CB -0.458 68.412 68.868 0.003 0.000 0.864 227 T HN 0.629 nan 8.240 nan 0.000 0.455 228 A N 1.313 124.129 122.820 -0.008 0.000 1.873 228 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 228 A C 2.298 179.911 177.584 0.047 0.000 1.186 228 A CA 1.068 53.147 52.037 0.071 0.000 0.616 228 A CB -0.806 18.275 19.000 0.136 0.000 0.823 228 A HN 0.473 nan 8.150 nan 0.000 0.442 229 L N -0.646 120.547 121.223 -0.050 0.000 2.131 229 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 229 L C 2.617 179.489 176.870 0.004 0.000 1.092 229 L CA 1.615 56.439 54.840 -0.027 0.000 0.759 229 L CB -0.841 41.168 42.059 -0.084 0.000 0.903 229 L HN 0.318 nan 8.230 nan 0.000 0.435 230 T N -0.300 114.255 114.554 0.002 0.000 2.904 230 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 230 T C 1.982 176.708 174.700 0.043 0.000 1.059 230 T CA 1.150 63.260 62.100 0.017 0.000 1.137 230 T CB -0.012 68.864 68.868 0.012 0.000 0.879 230 T HN 0.440 nan 8.240 nan 0.000 0.467 231 A N 1.928 124.789 122.820 0.069 0.000 1.898 231 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 231 A C 2.235 179.822 177.584 0.004 0.000 1.183 231 A CA 1.147 53.235 52.037 0.085 0.000 0.622 231 A CB -0.649 18.478 19.000 0.213 0.000 0.824 231 A HN 0.470 nan 8.150 nan 0.000 0.444 232 N N 0.184 118.910 118.700 0.045 0.000 2.004 232 N HA -0.162 4.578 4.740 -0.000 0.000 0.196 232 N C 0.667 176.275 175.510 0.164 0.000 1.064 232 N CA 1.016 54.133 53.050 0.111 0.000 0.855 232 N CB -0.357 38.211 38.487 0.135 0.000 1.056 232 N HN 0.527 nan 8.380 nan 0.000 0.423 233 Q N 1.642 121.503 119.800 0.101 0.000 2.262 233 Q HA 0.081 4.421 4.340 -0.000 0.000 0.272 233 Q C -1.075 174.963 176.000 0.063 0.000 1.076 233 Q CA 0.762 56.615 55.803 0.083 0.000 0.905 233 Q CB 0.259 29.015 28.738 0.031 0.000 1.182 233 Q HN 0.413 nan 8.270 nan 0.000 0.390 237 S N -1.606 114.148 115.700 0.090 0.000 2.520 237 S HA 0.068 4.538 4.470 -0.000 0.000 0.219 237 S C 0.307 174.919 174.600 0.020 0.000 1.028 237 S CA -0.155 58.075 58.200 0.049 0.000 0.921 237 S CB 0.109 63.332 63.200 0.038 0.000 0.844 237 S HN 0.209 nan 8.310 nan 0.000 0.495 238 D N 4.087 124.490 120.400 0.006 0.000 2.434 238 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 238 D C -1.136 175.164 176.300 -0.000 0.000 1.185 238 D CA -1.248 52.752 54.000 0.000 0.000 0.886 238 D CB 1.536 42.332 40.800 -0.007 0.000 1.148 238 D HN 0.095 nan 8.370 nan 0.000 0.483 239 P HA -0.217 nan 4.420 nan 0.000 0.215 239 P C 1.034 178.336 177.300 0.003 0.000 1.157 239 P CA 1.397 64.498 63.100 0.001 0.000 0.874 239 P CB 0.414 32.115 31.700 0.002 0.000 0.790 240 Q N -0.574 119.234 119.800 0.013 0.000 2.119 240 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 240 Q C 2.209 178.229 176.000 0.033 0.000 0.972 240 Q CA 1.245 57.062 55.803 0.024 0.000 0.847 240 Q CB -0.851 27.911 28.738 0.041 0.000 0.903 240 Q HN 0.282 nan 8.270 nan 0.000 0.433 241 N N 0.196 118.914 118.700 0.029 0.000 2.120 241 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 241 N C 0.371 175.889 175.510 0.013 0.000 1.024 241 N CA 0.723 53.793 53.050 0.033 0.000 0.852 241 N CB -0.030 38.430 38.487 -0.044 0.000 1.003 241 N HN 0.426 nan 8.380 nan 0.000 0.424 245 I N 1.237 121.891 120.570 0.140 0.000 2.286 245 I HA 0.005 4.175 4.170 -0.000 0.000 0.245 245 I C 2.547 178.811 176.117 0.244 0.000 1.104 245 I CA 1.024 62.421 61.300 0.161 0.000 1.397 245 I CB -0.160 37.764 38.000 -0.127 0.000 1.072 245 I HN 0.160 nan 8.210 nan 0.000 0.417 246 I N 0.430 121.113 120.570 0.187 0.000 2.163 246 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 246 I C 2.707 178.947 176.117 0.204 0.000 1.081 246 I CA 1.141 62.613 61.300 0.286 0.000 1.353 246 I CB -0.440 37.668 38.000 0.180 0.000 1.054 246 I HN 0.145 nan 8.210 nan 0.000 0.407 247 R N 0.125 120.692 120.500 0.111 0.000 2.261 247 R HA -0.264 4.076 4.340 -0.000 0.000 0.236 247 R C 2.261 178.640 176.300 0.131 0.000 1.141 247 R CA 1.682 57.821 56.100 0.065 0.000 1.001 247 R CB -0.258 30.018 30.300 -0.040 0.000 0.866 247 R HN 0.472 nan 8.270 nan 0.000 0.468 248 Y N -0.899 119.458 120.300 0.094 0.000 2.389 248 Y HA 0.073 4.623 4.550 -0.000 0.000 0.292 248 Y C 1.659 177.633 175.900 0.125 0.000 1.117 248 Y CA 0.575 58.786 58.100 0.185 0.000 1.195 248 Y CB 0.142 38.866 38.460 0.440 0.000 1.076 248 Y HN -0.152 nan 8.280 nan 0.000 0.548 249 V N 0.963 120.807 119.914 -0.115 0.000 2.809 249 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 249 V C 1.359 177.226 176.094 -0.378 0.000 1.080 249 V CA 2.183 64.266 62.300 -0.363 0.000 1.102 249 V CB -0.432 31.133 31.823 -0.430 0.000 0.705 249 V HN 0.424 nan 8.190 nan 0.000 0.475 250 E N -0.933 119.133 120.200 -0.223 0.000 2.472 250 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 250 E C 0.825 177.368 176.600 -0.096 0.000 1.033 250 E CA 0.528 56.839 56.400 -0.147 0.000 0.886 250 E CB 0.572 30.251 29.700 -0.035 0.000 0.944 250 E HN 0.625 nan 8.360 nan 0.000 0.492 251 T N -1.204 113.289 114.554 -0.101 0.000 2.631 251 T HA 0.470 4.820 4.350 -0.000 0.000 0.217 251 T C -0.340 174.344 174.700 -0.028 0.000 0.958 251 T CA -0.343 61.732 62.100 -0.041 0.000 1.308 251 T CB 0.878 69.762 68.868 0.025 0.000 1.866 251 T HN 0.115 nan 8.240 nan 0.000 0.429 252 G N 0.170 109.050 108.800 0.133 0.000 2.719 252 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 252 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 252 G C -0.694 174.469 174.900 0.438 0.000 1.411 252 G CA -0.384 44.908 45.100 0.320 0.000 0.991 252 G HN 0.580 nan 8.290 nan 0.000 0.509 253 Q N -0.768 119.402 119.800 0.617 0.000 2.010 253 Q HA -0.173 4.167 4.340 -0.000 0.000 0.477 253 Q C 0.359 176.752 176.000 0.654 0.000 0.848 253 Q CA 3.344 59.434 55.803 0.478 0.000 0.746 253 Q CB -0.182 28.636 28.738 0.134 0.000 4.150 253 Q HN 1.354 nan 8.270 nan 0.000 0.838 254 F N -4.026 115.875 119.950 -0.082 0.000 2.722 254 F HA 0.393 4.920 4.527 -0.000 0.000 0.428 254 F C -2.608 173.139 175.800 -0.088 0.000 1.128 254 F CA -1.388 56.579 58.000 -0.055 0.000 1.069 254 F CB -0.963 38.022 39.000 -0.025 0.000 2.388 254 F HN 0.265 nan 8.300 nan 0.000 0.440 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 255 P CB 0.000 31.640 31.700 -0.100 0.000 0.726