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 3hwk_1_G DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLP 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.305 176.300 0.009 0.000 2.045 27 D CA 0.000 54.005 54.000 0.008 0.000 0.868 27 D CB 0.000 40.803 40.800 0.006 0.000 0.688 28 I N 3.235 123.809 120.570 0.007 0.000 2.331 28 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 28 I C 0.323 176.443 176.117 0.005 0.000 0.998 28 I CA -0.763 60.542 61.300 0.008 0.000 1.267 28 I CB 1.398 39.402 38.000 0.006 0.000 1.386 28 I HN 0.104 nan 8.210 nan 0.000 0.476 29 K N 6.170 126.575 120.400 0.007 0.000 2.363 29 K HA 0.222 4.542 4.320 -0.000 0.000 0.240 29 K C -0.240 176.362 176.600 0.003 0.000 1.169 29 K CA -0.631 55.657 56.287 0.002 0.000 1.131 29 K CB 0.034 32.535 32.500 0.002 0.000 1.771 29 K HN 0.357 nan 8.250 nan 0.000 0.380 30 K N 0.514 120.915 120.400 0.002 0.000 2.453 30 K HA -0.035 4.284 4.320 -0.000 0.000 0.280 30 K C 0.987 177.586 176.600 -0.001 0.000 1.045 30 K CA 0.784 57.072 56.287 0.003 0.000 1.059 30 K CB 0.203 32.703 32.500 -0.000 0.000 0.901 30 K HN 0.838 nan 8.250 nan 0.000 0.475 31 G N 3.411 112.215 108.800 0.005 0.000 2.168 31 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 31 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 31 G C 0.496 175.383 174.900 -0.020 0.000 0.997 31 G CA 0.293 45.394 45.100 0.000 0.000 0.708 31 G HN 0.758 nan 8.290 nan 0.000 0.520 32 L N -2.839 118.372 121.223 -0.020 0.000 3.858 32 L HA -0.249 4.091 4.340 -0.000 0.000 0.425 32 L C 1.546 178.381 176.870 -0.060 0.000 1.177 32 L CA 0.459 55.270 54.840 -0.048 0.000 0.943 32 L CB -2.022 39.977 42.059 -0.100 0.000 1.861 32 L HN 1.395 nan 8.230 nan 0.000 0.985 33 A N 0.299 123.095 122.820 -0.040 0.000 2.524 33 A HA 0.437 4.756 4.320 -0.000 0.000 0.250 33 A C 1.608 179.170 177.584 -0.038 0.000 1.078 33 A CA 0.871 52.884 52.037 -0.039 0.000 0.761 33 A CB 0.253 19.237 19.000 -0.025 0.000 1.012 33 A HN 1.322 nan 8.150 nan 0.000 0.500 34 G N 1.300 110.073 108.800 -0.045 0.000 2.184 34 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 34 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 34 G C 0.211 175.083 174.900 -0.046 0.000 0.975 34 G CA 0.297 45.371 45.100 -0.043 0.000 0.642 34 G HN 1.447 nan 8.290 nan 0.000 0.536 35 V N 1.301 121.183 119.914 -0.054 0.000 2.406 35 V HA 0.512 4.632 4.120 -0.000 0.000 0.272 35 V C 0.795 176.852 176.094 -0.062 0.000 1.043 35 V CA -0.722 61.549 62.300 -0.048 0.000 0.915 35 V CB 1.740 33.537 31.823 -0.042 0.000 0.988 35 V HN 0.238 nan 8.190 nan 0.000 0.466 36 V N 5.712 125.598 119.914 -0.048 0.000 2.432 36 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 36 V C 0.660 176.747 176.094 -0.011 0.000 1.043 36 V CA 0.186 62.454 62.300 -0.054 0.000 0.925 36 V CB 1.464 33.253 31.823 -0.055 0.000 0.985 36 V HN 0.685 nan 8.190 nan 0.000 0.466 37 V N 2.748 122.678 119.914 0.027 0.000 3.484 37 V HA 0.332 4.452 4.120 -0.000 0.000 0.252 37 V C 0.107 176.316 176.094 0.191 0.000 1.282 37 V CA 0.863 63.225 62.300 0.102 0.000 1.104 37 V CB 0.910 32.777 31.823 0.074 0.000 0.868 37 V HN 1.006 nan 8.190 nan 0.000 0.457 38 D N -1.282 119.261 120.400 0.238 0.000 2.713 38 D HA 0.329 4.969 4.640 -0.000 0.000 0.306 38 D C -0.825 175.560 176.300 0.141 0.000 1.299 38 D CA 0.421 54.573 54.000 0.254 0.000 0.823 38 D CB 2.033 43.085 40.800 0.420 0.000 1.353 38 D HN 0.228 nan 8.370 nan 0.000 0.447 39 T N -1.923 112.713 114.554 0.137 0.000 2.918 39 T HA 0.731 5.081 4.350 -0.000 0.000 0.286 39 T C -0.274 174.497 174.700 0.118 0.000 1.026 39 T CA -0.502 61.631 62.100 0.055 0.000 1.031 39 T CB 1.795 70.682 68.868 0.031 0.000 1.046 39 T HN 0.247 nan 8.240 nan 0.000 0.479 40 T N -0.191 114.387 114.554 0.040 0.000 2.903 40 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 40 T C 0.460 175.167 174.700 0.012 0.000 1.093 40 T CA -0.151 61.992 62.100 0.072 0.000 1.002 40 T CB 1.292 70.255 68.868 0.160 0.000 1.127 40 T HN 0.954 nan 8.240 nan 0.000 0.488 41 A N 3.310 126.132 122.820 0.003 0.000 2.348 41 A HA 0.392 4.712 4.320 -0.000 0.000 0.224 41 A C 1.632 179.211 177.584 -0.008 0.000 1.227 41 A CA -0.029 52.004 52.037 -0.006 0.000 0.885 41 A CB -0.473 18.524 19.000 -0.005 0.000 0.933 41 A HN 0.808 nan 8.150 nan 0.000 0.506 42 I N -0.125 120.431 120.570 -0.023 0.000 2.296 42 I HA -0.017 4.153 4.170 -0.000 0.000 0.242 42 I C 1.322 177.472 176.117 0.057 0.000 1.087 42 I CA 1.310 62.593 61.300 -0.030 0.000 1.393 42 I CB 0.100 37.996 38.000 -0.173 0.000 1.093 42 I HN 0.437 nan 8.210 nan 0.000 0.421 43 S N -0.256 115.504 115.700 0.100 0.000 2.638 43 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 43 S C -0.828 173.823 174.600 0.086 0.000 1.157 43 S CA -0.807 57.490 58.200 0.163 0.000 0.826 43 S CB 2.906 66.273 63.200 0.278 0.000 1.139 43 S HN 0.127 nan 8.310 nan 0.000 0.474 44 K N 0.805 121.250 120.400 0.076 0.000 2.572 44 K HA 0.453 4.773 4.320 -0.000 0.000 0.263 44 K C -2.091 174.515 176.600 0.009 0.000 0.932 44 K CA -0.656 55.633 56.287 0.005 0.000 0.838 44 K CB 2.229 34.723 32.500 -0.010 0.000 1.366 44 K HN 0.607 nan 8.250 nan 0.000 0.425 45 V N 3.695 123.589 119.914 -0.034 0.000 2.385 45 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 45 V C -0.022 176.074 176.094 0.003 0.000 1.043 45 V CA -0.676 61.624 62.300 0.000 0.000 0.906 45 V CB 1.399 33.197 31.823 -0.041 0.000 0.995 45 V HN 0.471 nan 8.190 nan 0.000 0.467 46 V N 9.869 129.797 119.914 0.022 0.000 2.415 46 V HA 0.113 4.233 4.120 -0.000 0.000 0.267 46 V C -1.150 174.957 176.094 0.022 0.000 1.042 46 V CA -0.817 61.490 62.300 0.012 0.000 1.000 46 V CB 1.053 32.881 31.823 0.007 0.000 1.015 46 V HN 0.804 nan 8.190 nan 0.000 0.478 47 P HA -0.183 nan 4.420 nan 0.000 0.215 47 P C 1.911 179.226 177.300 0.025 0.000 1.157 47 P CA 1.948 65.062 63.100 0.022 0.000 0.868 47 P CB 0.203 31.909 31.700 0.009 0.000 0.788 48 Q N -0.574 119.234 119.800 0.013 0.000 2.045 48 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 48 Q C 2.159 178.166 176.000 0.012 0.000 0.991 48 Q CA 2.741 58.550 55.803 0.008 0.000 0.851 48 Q CB -2.190 26.549 28.738 0.001 0.000 0.911 48 Q HN 0.326 nan 8.270 nan 0.000 0.418 49 T N -1.704 112.859 114.554 0.015 0.000 3.044 49 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 49 T C 0.399 175.113 174.700 0.025 0.000 1.019 49 T CA 0.650 62.758 62.100 0.014 0.000 0.921 49 T CB -0.358 68.513 68.868 0.005 0.000 1.053 49 T HN 0.736 nan 8.240 nan 0.000 0.533 50 N N 0.988 119.715 118.700 0.046 0.000 2.714 50 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 50 N C -1.188 174.361 175.510 0.066 0.000 1.024 50 N CA 0.762 53.858 53.050 0.077 0.000 0.726 50 N CB -1.379 37.154 38.487 0.077 0.000 0.908 50 N HN 0.276 nan 8.380 nan 0.000 0.542 51 S N 0.572 116.308 115.700 0.061 0.000 2.605 51 S HA 0.565 5.035 4.470 -0.000 0.000 0.308 51 S C -0.729 173.905 174.600 0.056 0.000 1.113 51 S CA -0.850 57.373 58.200 0.038 0.000 1.049 51 S CB 0.691 63.898 63.200 0.012 0.000 1.001 51 S HN 0.414 nan 8.310 nan 0.000 0.480 52 L N 6.022 127.286 121.223 0.068 0.000 2.367 52 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 52 L C 0.212 177.071 176.870 -0.019 0.000 1.129 52 L CA 0.540 55.424 54.840 0.073 0.000 0.839 52 L CB 0.930 43.081 42.059 0.153 0.000 1.133 52 L HN 0.725 nan 8.230 nan 0.000 0.453 53 T N 1.606 116.171 114.554 0.019 0.000 2.863 53 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 53 T C -0.838 173.963 174.700 0.167 0.000 1.009 53 T CA -0.581 61.527 62.100 0.013 0.000 0.989 53 T CB 0.992 69.872 68.868 0.020 0.000 1.004 53 T HN 0.292 nan 8.240 nan 0.000 0.455 54 Y N 2.231 122.587 120.300 0.094 0.000 2.342 54 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 54 Y C 1.024 176.979 175.900 0.091 0.000 0.965 54 Y CA -1.638 56.515 58.100 0.089 0.000 1.159 54 Y CB 0.910 39.422 38.460 0.085 0.000 1.157 54 Y HN 0.684 nan 8.280 nan 0.000 0.486 55 R N 1.742 122.357 120.500 0.192 0.000 3.502 55 R HA -0.247 4.093 4.340 -0.000 0.000 0.266 55 R C 1.133 177.395 176.300 -0.063 0.000 1.077 55 R CA 0.964 57.110 56.100 0.077 0.000 0.718 55 R CB -2.110 28.258 30.300 0.114 0.000 1.120 55 R HN 1.231 nan 8.270 nan 0.000 0.457 56 G N -2.056 106.702 108.800 -0.071 0.000 2.234 56 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.235 56 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.235 56 G C -0.137 174.608 174.900 -0.259 0.000 0.997 56 G CA 0.273 45.245 45.100 -0.212 0.000 0.623 56 G HN 0.336 nan 8.290 nan 0.000 0.514 57 Y N 1.717 122.029 120.300 0.021 0.000 2.313 57 Y HA 0.528 5.078 4.550 -0.000 0.000 0.332 57 Y C -1.990 173.875 175.900 -0.057 0.000 1.071 57 Y CA -2.536 55.557 58.100 -0.011 0.000 1.169 57 Y CB 1.124 39.582 38.460 -0.004 0.000 1.192 57 Y HN -0.049 nan 8.280 nan 0.000 0.487 58 P HA -0.057 nan 4.420 nan 0.000 0.267 58 P C 0.910 178.156 177.300 -0.090 0.000 1.209 58 P CA 0.204 63.295 63.100 -0.015 0.000 0.763 58 P CB 1.153 32.852 31.700 -0.002 0.000 0.816 59 V N 3.841 123.625 119.914 -0.215 0.000 2.380 59 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 59 V C 2.124 178.105 176.094 -0.189 0.000 1.063 59 V CA 2.324 64.407 62.300 -0.361 0.000 1.055 59 V CB -0.821 30.722 31.823 -0.466 0.000 0.657 59 V HN 0.652 nan 8.190 nan 0.000 0.455 60 Q N -1.185 118.543 119.800 -0.121 0.000 2.230 60 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 60 Q C 1.560 177.521 176.000 -0.065 0.000 0.963 60 Q CA 1.875 57.626 55.803 -0.087 0.000 0.866 60 Q CB -0.580 28.116 28.738 -0.070 0.000 0.931 60 Q HN 0.606 nan 8.270 nan 0.000 0.452 61 D N 1.501 121.869 120.400 -0.053 0.000 2.123 61 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 61 D C 2.306 178.572 176.300 -0.057 0.000 0.976 61 D CA 0.745 54.721 54.000 -0.040 0.000 0.831 61 D CB -0.224 40.570 40.800 -0.010 0.000 0.974 61 D HN 0.207 nan 8.370 nan 0.000 0.469 62 L N 0.837 122.019 121.223 -0.069 0.000 2.042 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 62 L C 2.481 179.322 176.870 -0.048 0.000 1.076 62 L CA 1.413 56.211 54.840 -0.070 0.000 0.749 62 L CB -0.494 41.531 42.059 -0.056 0.000 0.893 62 L HN -0.007 nan 8.230 nan 0.000 0.432 63 A N -0.343 122.445 122.820 -0.054 0.000 1.968 63 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 63 A C 2.482 180.046 177.584 -0.035 0.000 1.169 63 A CA 1.421 53.433 52.037 -0.041 0.000 0.638 63 A CB -0.526 18.436 19.000 -0.063 0.000 0.812 63 A HN 0.397 nan 8.150 nan 0.000 0.446 64 A N -0.676 122.120 122.820 -0.040 0.000 1.968 64 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 64 A C 2.200 179.768 177.584 -0.027 0.000 1.169 64 A CA 1.319 53.336 52.037 -0.033 0.000 0.638 64 A CB -0.164 18.815 19.000 -0.034 0.000 0.812 64 A HN 0.496 nan 8.150 nan 0.000 0.446 65 R N -2.572 117.907 120.500 -0.035 0.000 2.453 65 R HA 0.219 4.559 4.340 -0.000 0.000 0.233 65 R C -0.475 175.801 176.300 -0.040 0.000 0.895 65 R CA 0.037 56.114 56.100 -0.038 0.000 1.028 65 R CB 0.465 30.734 30.300 -0.052 0.000 1.255 65 R HN 0.452 nan 8.270 nan 0.000 0.571 66 C N 1.276 120.553 119.300 -0.038 0.000 2.399 66 C HA 0.503 4.963 4.460 -0.000 0.000 0.348 66 C C 0.946 175.940 174.990 0.007 0.000 1.183 66 C CA -0.919 58.077 59.018 -0.038 0.000 2.023 66 C CB 1.645 29.343 27.740 -0.069 0.000 2.361 66 C HN 0.410 nan 8.230 nan 0.000 0.521 67 S N 0.645 116.354 115.700 0.015 0.000 2.652 67 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 67 S C 0.541 175.198 174.600 0.094 0.000 1.243 67 S CA -0.289 57.957 58.200 0.077 0.000 0.999 67 S CB 0.264 63.514 63.200 0.085 0.000 0.973 67 S HN 0.668 nan 8.310 nan 0.000 0.544 68 F N 1.594 121.531 119.950 -0.022 0.000 2.171 68 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 68 F C 1.984 177.722 175.800 -0.103 0.000 1.090 68 F CA 1.736 59.669 58.000 -0.112 0.000 1.293 68 F CB -0.746 38.117 39.000 -0.229 0.000 1.013 68 F HN 0.742 nan 8.300 nan 0.000 0.486 69 E N 0.159 120.332 120.200 -0.045 0.000 2.058 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 69 E C 2.203 178.731 176.600 -0.119 0.000 0.997 69 E CA 1.855 58.279 56.400 0.040 0.000 0.801 69 E CB -0.408 29.442 29.700 0.249 0.000 0.746 69 E HN 0.552 nan 8.360 nan 0.000 0.450 70 Q N -0.085 119.632 119.800 -0.138 0.000 2.084 70 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 70 Q C 2.294 178.170 176.000 -0.207 0.000 0.978 70 Q CA 1.468 57.149 55.803 -0.203 0.000 0.844 70 Q CB -0.094 28.550 28.738 -0.156 0.000 0.898 70 Q HN 0.166 nan 8.270 nan 0.000 0.426 71 V N 0.790 120.574 119.914 -0.216 0.000 2.358 71 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 71 V C 2.219 178.073 176.094 -0.400 0.000 1.047 71 V CA 1.696 63.879 62.300 -0.195 0.000 1.035 71 V CB -0.897 30.891 31.823 -0.059 0.000 0.658 71 V HN 0.403 nan 8.190 nan 0.000 0.452 72 A N -0.370 122.034 122.820 -0.692 0.000 1.877 72 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 72 A C 2.131 179.274 177.584 -0.736 0.000 1.186 72 A CA 2.121 53.603 52.037 -0.926 0.000 0.620 72 A CB -0.803 17.598 19.000 -0.999 0.000 0.822 72 A HN 0.521 nan 8.150 nan 0.000 0.443 73 F N 0.274 119.759 119.950 -0.774 0.000 2.065 73 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 73 F C 1.977 177.568 175.800 -0.349 0.000 1.112 73 F CA 2.058 59.605 58.000 -0.757 0.000 1.212 73 F CB -0.287 38.095 39.000 -1.029 0.000 0.975 73 F HN 0.243 nan 8.300 nan 0.000 0.476 74 L N 0.678 121.895 121.223 -0.010 0.000 1.990 74 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 74 L C 2.138 178.965 176.870 -0.071 0.000 1.072 74 L CA 1.972 56.836 54.840 0.039 0.000 0.755 74 L CB -1.094 40.996 42.059 0.052 0.000 0.889 74 L HN 0.289 nan 8.230 nan 0.000 0.432 75 L N -1.906 119.189 121.223 -0.214 0.000 2.042 75 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 75 L C 2.489 179.276 176.870 -0.139 0.000 1.076 75 L CA 1.406 56.096 54.840 -0.250 0.000 0.749 75 L CB -0.752 41.029 42.059 -0.463 0.000 0.893 75 L HN 0.452 nan 8.230 nan 0.000 0.432 76 W N 0.044 121.234 121.300 -0.183 0.000 2.453 76 W HA -0.018 4.642 4.660 -0.000 0.000 0.289 76 W C 2.664 179.043 176.519 -0.233 0.000 1.215 76 W CA 0.472 57.704 57.345 -0.189 0.000 1.297 76 W CB -0.447 28.905 29.460 -0.179 0.000 1.113 76 W HN 0.117 nan 8.180 nan 0.000 0.551 77 R N -0.940 119.479 120.500 -0.135 0.000 2.189 77 R HA 0.179 4.519 4.340 -0.000 0.000 0.203 77 R C 1.849 178.112 176.300 -0.062 0.000 1.012 77 R CA 1.153 57.128 56.100 -0.209 0.000 1.015 77 R CB -0.598 29.354 30.300 -0.580 0.000 0.938 77 R HN 0.233 nan 8.270 nan 0.000 0.472 78 G N 0.806 109.598 108.800 -0.013 0.000 2.194 78 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 78 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 78 G C -0.096 174.867 174.900 0.105 0.000 0.987 78 G CA 0.005 45.129 45.100 0.041 0.000 0.635 78 G HN 0.275 nan 8.290 nan 0.000 0.520 79 E N -0.470 119.822 120.200 0.154 0.000 2.393 79 E HA 0.572 4.922 4.350 -0.000 0.000 0.273 79 E C 0.075 176.845 176.600 0.283 0.000 0.918 79 E CA -0.934 55.603 56.400 0.229 0.000 0.773 79 E CB 1.536 31.352 29.700 0.193 0.000 1.275 79 E HN 0.213 nan 8.360 nan 0.000 0.451 80 L N 3.048 124.378 121.223 0.177 0.000 2.485 80 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 80 L C -1.794 175.005 176.870 -0.119 0.000 1.207 80 L CA -1.225 53.615 54.840 -0.001 0.000 0.855 80 L CB 0.042 42.008 42.059 -0.154 0.000 1.114 80 L HN 0.155 nan 8.230 nan 0.000 0.485 81 P HA 0.115 nan 4.420 nan 0.000 0.274 81 P C -0.506 176.548 177.300 -0.409 0.000 1.231 81 P CA -0.494 62.074 63.100 -0.885 0.000 0.790 81 P CB 0.771 31.546 31.700 -1.542 0.000 0.951 82 T N -1.453 112.929 114.554 -0.287 0.000 2.788 82 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 82 T C 0.963 175.559 174.700 -0.173 0.000 1.007 82 T CA -0.310 61.691 62.100 -0.164 0.000 1.005 82 T CB 0.123 68.938 68.868 -0.089 0.000 1.012 82 T HN 0.228 nan 8.240 nan 0.000 0.530 83 D N 0.947 121.282 120.400 -0.107 0.000 2.158 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 83 D C 2.277 178.540 176.300 -0.060 0.000 0.995 83 D CA 1.772 55.724 54.000 -0.080 0.000 0.846 83 D CB -0.753 40.019 40.800 -0.047 0.000 0.941 83 D HN 0.747 nan 8.370 nan 0.000 0.456 84 A N 0.684 123.477 122.820 -0.046 0.000 1.929 84 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 84 A C 2.082 179.662 177.584 -0.006 0.000 1.176 84 A CA 1.164 53.192 52.037 -0.014 0.000 0.628 84 A CB -0.370 18.630 19.000 -0.001 0.000 0.816 84 A HN 0.167 nan 8.150 nan 0.000 0.444 85 E N -0.665 119.504 120.200 -0.053 0.000 2.072 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 85 E C 1.921 178.481 176.600 -0.067 0.000 0.985 85 E CA 1.165 57.534 56.400 -0.051 0.000 0.801 85 E CB -0.230 29.360 29.700 -0.184 0.000 0.750 85 E HN 0.480 nan 8.360 nan 0.000 0.452 86 L N 1.050 122.159 121.223 -0.189 0.000 2.017 86 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 86 L C 2.212 179.137 176.870 0.092 0.000 1.073 86 L CA 2.038 56.822 54.840 -0.093 0.000 0.745 86 L CB -0.696 41.274 42.059 -0.147 0.000 0.894 86 L HN 0.060 nan 8.230 nan 0.000 0.432 87 A N -0.468 122.384 122.820 0.052 0.000 1.892 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 87 A C 2.255 179.905 177.584 0.109 0.000 1.188 87 A CA 2.276 54.357 52.037 0.074 0.000 0.631 87 A CB -0.976 18.051 19.000 0.045 0.000 0.822 87 A HN 0.526 nan 8.150 nan 0.000 0.447 88 L N -2.491 118.808 121.223 0.127 0.000 2.056 88 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 88 L C 2.501 179.494 176.870 0.205 0.000 1.078 88 L CA 1.494 56.421 54.840 0.146 0.000 0.749 88 L CB -0.639 41.505 42.059 0.141 0.000 0.901 88 L HN 0.473 nan 8.230 nan 0.000 0.433 89 F N 0.541 120.567 119.950 0.127 0.000 2.095 89 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 89 F C 2.904 178.792 175.800 0.146 0.000 1.104 89 F CA 1.889 59.999 58.000 0.183 0.000 1.232 89 F CB -0.290 38.879 39.000 0.282 0.000 0.987 89 F HN -0.021 nan 8.300 nan 0.000 0.475 90 S N -0.468 115.391 115.700 0.265 0.000 2.368 90 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 90 S C 2.070 176.710 174.600 0.067 0.000 1.030 90 S CA 1.380 59.674 58.200 0.156 0.000 0.999 90 S CB -0.394 62.914 63.200 0.181 0.000 0.844 90 S HN 0.488 nan 8.310 nan 0.000 0.459 91 Q N 0.558 120.400 119.800 0.070 0.000 2.124 91 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 91 Q C 2.357 178.369 176.000 0.021 0.000 0.977 91 Q CA 1.275 57.108 55.803 0.050 0.000 0.850 91 Q CB -0.467 28.303 28.738 0.054 0.000 0.901 91 Q HN 0.436 nan 8.270 nan 0.000 0.429 92 R N 1.422 121.917 120.500 -0.009 0.000 2.096 92 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 92 R C 1.959 178.223 176.300 -0.061 0.000 1.127 92 R CA 1.484 57.561 56.100 -0.038 0.000 0.968 92 R CB -0.390 29.875 30.300 -0.059 0.000 0.861 92 R HN 0.200 nan 8.270 nan 0.000 0.440 93 E N 0.852 120.982 120.200 -0.117 0.000 2.038 93 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 93 E C 1.861 178.487 176.600 0.043 0.000 1.000 93 E CA 1.552 57.918 56.400 -0.056 0.000 0.803 93 E CB -0.096 29.562 29.700 -0.070 0.000 0.750 93 E HN 0.380 nan 8.360 nan 0.000 0.448 94 R N -0.133 120.402 120.500 0.057 0.000 2.120 94 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 94 R C 2.296 178.631 176.300 0.059 0.000 1.123 94 R CA 1.071 57.218 56.100 0.077 0.000 0.975 94 R CB -0.284 30.066 30.300 0.083 0.000 0.866 94 R HN 0.142 nan 8.270 nan 0.000 0.446 95 A N 0.258 123.102 122.820 0.041 0.000 2.167 95 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 95 A C 1.440 179.045 177.584 0.035 0.000 1.151 95 A CA 0.847 52.904 52.037 0.033 0.000 0.735 95 A CB 0.199 19.213 19.000 0.024 0.000 0.802 95 A HN 0.160 nan 8.150 nan 0.000 0.467 96 S N -1.040 114.685 115.700 0.042 0.000 2.593 96 S HA 0.170 4.639 4.470 -0.000 0.000 0.236 96 S C 1.386 176.028 174.600 0.069 0.000 0.991 96 S CA -0.405 57.825 58.200 0.049 0.000 0.963 96 S CB 0.167 63.391 63.200 0.040 0.000 0.865 96 S HN 0.586 nan 8.310 nan 0.000 0.488 97 R N 1.415 121.958 120.500 0.072 0.000 2.119 97 R HA 0.163 4.502 4.340 -0.000 0.000 0.222 97 R C 0.604 176.944 176.300 0.067 0.000 1.088 97 R CA 0.567 56.715 56.100 0.081 0.000 0.984 97 R CB 0.099 30.450 30.300 0.084 0.000 0.884 97 R HN 0.264 nan 8.270 nan 0.000 0.447 98 R N 1.152 121.684 120.500 0.053 0.000 2.594 98 R HA 0.098 4.438 4.340 -0.000 0.000 0.272 98 R C -0.023 176.302 176.300 0.042 0.000 1.074 98 R CA -0.248 55.877 56.100 0.042 0.000 1.105 98 R CB 0.892 31.211 30.300 0.031 0.000 1.008 98 R HN -0.040 nan 8.270 nan 0.000 0.472 99 V N -0.765 119.168 119.914 0.032 0.000 2.644 99 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 99 V C -0.063 176.041 176.094 0.016 0.000 1.053 99 V CA -1.049 61.267 62.300 0.026 0.000 0.987 99 V CB 1.508 33.339 31.823 0.013 0.000 1.006 99 V HN 0.530 nan 8.190 nan 0.000 0.472 100 D N 2.426 122.836 120.400 0.017 0.000 2.354 100 D HA 0.451 5.090 4.640 -0.000 0.000 0.247 100 D C 1.579 177.876 176.300 -0.004 0.000 1.138 100 D CA 0.329 54.337 54.000 0.013 0.000 0.958 100 D CB 1.131 41.947 40.800 0.028 0.000 1.144 100 D HN 0.762 nan 8.370 nan 0.000 0.458 101 R N 0.678 121.177 120.500 -0.001 0.000 2.133 101 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 101 R C 2.098 178.383 176.300 -0.026 0.000 1.151 101 R CA 2.529 58.623 56.100 -0.010 0.000 0.971 101 R CB -1.876 28.423 30.300 -0.002 0.000 0.866 101 R HN 0.627 nan 8.270 nan 0.000 0.447 102 S N -0.813 114.877 115.700 -0.017 0.000 2.423 102 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 102 S C 2.125 176.617 174.600 -0.179 0.000 1.014 102 S CA 1.606 59.779 58.200 -0.046 0.000 0.965 102 S CB -0.130 63.106 63.200 0.060 0.000 0.785 102 S HN 0.522 nan 8.310 nan 0.000 0.495 103 M N 1.973 121.490 119.600 -0.138 0.000 2.123 103 M HA 0.267 4.747 4.480 -0.000 0.000 0.263 103 M C 1.873 178.093 176.300 -0.132 0.000 1.069 103 M CA 1.316 56.511 55.300 -0.175 0.000 1.133 103 M CB -0.911 31.641 32.600 -0.080 0.000 1.356 103 M HN 0.331 nan 8.290 nan 0.000 0.415 104 L N -1.000 120.175 121.223 -0.080 0.000 2.043 104 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 104 L C 2.612 179.441 176.870 -0.070 0.000 1.075 104 L CA 1.699 56.504 54.840 -0.060 0.000 0.752 104 L CB -1.127 40.909 42.059 -0.038 0.000 0.891 104 L HN 0.469 nan 8.230 nan 0.000 0.432 105 S N 0.323 115.975 115.700 -0.080 0.000 2.353 105 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 105 S C 1.990 176.529 174.600 -0.101 0.000 1.035 105 S CA 1.634 59.789 58.200 -0.075 0.000 1.025 105 S CB -0.330 62.832 63.200 -0.064 0.000 0.902 105 S HN 0.305 nan 8.310 nan 0.000 0.440 106 L N 1.606 122.720 121.223 -0.181 0.000 2.043 106 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 106 L C 2.078 178.879 176.870 -0.114 0.000 1.075 106 L CA 1.807 56.528 54.840 -0.198 0.000 0.752 106 L CB -0.588 41.234 42.059 -0.395 0.000 0.891 106 L HN 0.443 nan 8.230 nan 0.000 0.432 107 L N -0.921 120.242 121.223 -0.100 0.000 2.465 107 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 107 L C 2.408 179.253 176.870 -0.042 0.000 1.145 107 L CA 0.649 55.453 54.840 -0.059 0.000 0.834 107 L CB -0.757 41.273 42.059 -0.050 0.000 0.944 107 L HN 0.369 nan 8.230 nan 0.000 0.451 108 A N -0.511 122.282 122.820 -0.044 0.000 2.030 108 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 108 A C 2.188 179.758 177.584 -0.024 0.000 1.164 108 A CA 0.569 52.588 52.037 -0.031 0.000 0.697 108 A CB 0.042 19.024 19.000 -0.029 0.000 0.827 108 A HN 0.098 nan 8.150 nan 0.000 0.457 109 K N -0.100 120.282 120.400 -0.029 0.000 2.211 109 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 109 K C 0.481 177.074 176.600 -0.010 0.000 1.052 109 K CA 0.040 56.317 56.287 -0.017 0.000 0.973 109 K CB -0.552 31.938 32.500 -0.016 0.000 0.766 109 K HN 0.424 nan 8.250 nan 0.000 0.466 110 L N 4.441 125.655 121.223 -0.015 0.000 2.525 110 L HA 0.013 4.353 4.340 -0.000 0.000 0.278 110 L C -1.861 175.009 176.870 0.000 0.000 1.218 110 L CA -1.400 53.438 54.840 -0.004 0.000 0.878 110 L CB -0.001 42.054 42.059 -0.005 0.000 1.127 110 L HN -0.006 nan 8.230 nan 0.000 0.492 111 P HA -0.021 nan 4.420 nan 0.000 0.266 111 P C -0.505 176.799 177.300 0.006 0.000 1.195 111 P CA -0.232 62.873 63.100 0.008 0.000 0.768 111 P CB 0.498 32.207 31.700 0.014 0.000 0.838 112 D N 0.989 121.391 120.400 0.003 0.000 2.328 112 D HA -0.072 4.567 4.640 -0.000 0.000 0.226 112 D C 0.410 176.709 176.300 -0.000 0.000 1.066 112 D CA 0.200 54.200 54.000 -0.001 0.000 0.861 112 D CB -0.719 40.078 40.800 -0.005 0.000 0.912 112 D HN 0.277 nan 8.370 nan 0.000 0.521 113 N N 0.288 118.992 118.700 0.006 0.000 2.170 113 N HA 0.022 4.762 4.740 -0.000 0.000 0.222 113 N C 0.505 176.028 175.510 0.020 0.000 1.218 113 N CA -0.418 52.638 53.050 0.009 0.000 0.889 113 N CB -0.907 37.587 38.487 0.012 0.000 1.083 113 N HN 0.313 nan 8.380 nan 0.000 0.520 114 C N -0.122 119.194 119.300 0.027 0.000 2.580 114 C HA 0.382 4.842 4.460 -0.000 0.000 0.371 114 C C 0.999 176.027 174.990 0.064 0.000 1.308 114 C CA -1.137 57.913 59.018 0.054 0.000 2.428 114 C CB 0.015 27.788 27.740 0.055 0.000 2.529 114 C HN 0.443 nan 8.230 nan 0.000 0.657 115 H N 2.221 121.310 119.070 0.032 0.000 2.886 115 H HA 0.148 4.704 4.556 -0.000 0.000 0.329 115 H C -1.590 173.763 175.328 0.041 0.000 1.044 115 H CA -0.709 55.363 56.048 0.040 0.000 1.456 115 H CB 1.132 30.921 29.762 0.045 0.000 1.464 115 H HN 0.488 nan 8.280 nan 0.000 0.573 116 P HA -0.182 nan 4.420 nan 0.000 0.218 116 P C 1.769 179.163 177.300 0.157 0.000 1.146 116 P CA 1.102 64.206 63.100 0.007 0.000 0.813 116 P CB 0.215 31.872 31.700 -0.072 0.000 0.778 117 M N -0.829 119.003 119.600 0.387 0.000 2.213 117 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 117 M C 1.115 177.508 176.300 0.155 0.000 1.062 117 M CA 1.606 57.058 55.300 0.253 0.000 1.105 117 M CB -1.446 31.275 32.600 0.202 0.000 1.385 117 M HN 0.009 nan 8.290 nan 0.000 0.417 118 D N 0.024 120.521 120.400 0.162 0.000 2.178 118 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 118 D C 2.249 178.597 176.300 0.079 0.000 0.980 118 D CA 0.925 54.984 54.000 0.098 0.000 0.842 118 D CB -0.305 40.551 40.800 0.093 0.000 0.948 118 D HN 0.188 nan 8.370 nan 0.000 0.472 119 V N 0.580 120.541 119.914 0.079 0.000 2.323 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 119 V C 2.637 178.769 176.094 0.064 0.000 1.041 119 V CA 0.891 63.224 62.300 0.056 0.000 1.025 119 V CB -0.363 31.485 31.823 0.042 0.000 0.656 119 V HN 0.053 nan 8.190 nan 0.000 0.451 120 V N 0.010 119.972 119.914 0.079 0.000 2.343 120 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 120 V C 2.645 178.796 176.094 0.096 0.000 1.051 120 V CA 2.436 64.791 62.300 0.092 0.000 1.036 120 V CB -0.664 31.220 31.823 0.102 0.000 0.654 120 V HN 0.505 nan 8.190 nan 0.000 0.451 121 R N -0.490 120.060 120.500 0.083 0.000 2.091 121 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 121 R C 2.232 178.576 176.300 0.072 0.000 1.136 121 R CA 2.256 58.395 56.100 0.066 0.000 0.959 121 R CB -0.419 29.908 30.300 0.044 0.000 0.856 121 R HN 0.540 nan 8.270 nan 0.000 0.437 122 T N 0.399 114.997 114.554 0.074 0.000 2.851 122 T HA 0.021 4.371 4.350 -0.000 0.000 0.262 122 T C 1.817 176.586 174.700 0.115 0.000 1.043 122 T CA 1.032 63.183 62.100 0.084 0.000 1.140 122 T CB -0.199 68.711 68.868 0.070 0.000 0.872 122 T HN 0.429 nan 8.240 nan 0.000 0.446 123 A N 1.894 124.770 122.820 0.093 0.000 1.883 123 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 123 A C 2.236 179.914 177.584 0.157 0.000 1.186 123 A CA 1.168 53.264 52.037 0.099 0.000 0.624 123 A CB -0.724 18.316 19.000 0.065 0.000 0.822 123 A HN 0.370 nan 8.150 nan 0.000 0.444 124 I N -0.183 120.482 120.570 0.159 0.000 2.226 124 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 124 I C 2.766 179.003 176.117 0.200 0.000 1.100 124 I CA 1.899 63.329 61.300 0.217 0.000 1.374 124 I CB -1.340 36.782 38.000 0.203 0.000 1.057 124 I HN 0.426 nan 8.210 nan 0.000 0.413 125 S N -0.050 115.731 115.700 0.135 0.000 2.370 125 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 125 S C 2.239 176.858 174.600 0.032 0.000 1.033 125 S CA 1.341 59.585 58.200 0.073 0.000 1.011 125 S CB -0.489 62.744 63.200 0.055 0.000 0.852 125 S HN 0.452 nan 8.310 nan 0.000 0.457 126 Y N 1.369 121.653 120.300 -0.028 0.000 2.181 126 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 126 Y C 2.016 177.854 175.900 -0.104 0.000 1.146 126 Y CA 1.641 59.710 58.100 -0.052 0.000 1.164 126 Y CB -0.143 38.305 38.460 -0.021 0.000 0.982 126 Y HN 0.241 nan 8.280 nan 0.000 0.515 127 L N -0.996 120.300 121.223 0.122 0.000 2.093 127 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 127 L C 2.701 179.285 176.870 -0.477 0.000 1.085 127 L CA 1.145 55.975 54.840 -0.017 0.000 0.755 127 L CB -1.115 41.028 42.059 0.141 0.000 0.904 127 L HN 0.356 nan 8.230 nan 0.000 0.435 128 G N -0.205 108.123 108.800 -0.787 0.000 2.446 128 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 128 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 128 G C 1.753 176.289 174.900 -0.607 0.000 1.168 128 G CA 0.871 45.206 45.100 -1.276 0.000 0.771 128 G HN 0.473 nan 8.290 nan 0.000 0.551 129 A N 0.520 123.111 122.820 -0.383 0.000 1.972 129 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 129 A C 2.119 179.545 177.584 -0.264 0.000 1.169 129 A CA 1.802 53.657 52.037 -0.304 0.000 0.635 129 A CB -0.285 18.503 19.000 -0.352 0.000 0.810 129 A HN 0.484 nan 8.150 nan 0.000 0.446 130 E N -0.420 119.633 120.200 -0.246 0.000 2.481 130 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 130 E C -0.325 176.205 176.600 -0.116 0.000 1.047 130 E CA -0.021 56.296 56.400 -0.139 0.000 0.867 130 E CB 0.124 29.801 29.700 -0.039 0.000 0.858 130 E HN 0.451 nan 8.360 nan 0.000 0.513 131 D N 0.795 121.083 120.400 -0.185 0.000 2.347 131 D HA 0.062 4.702 4.640 -0.000 0.000 0.235 131 D C -1.855 174.404 176.300 -0.067 0.000 1.149 131 D CA -2.500 51.437 54.000 -0.105 0.000 0.850 131 D CB 1.466 42.194 40.800 -0.120 0.000 1.061 131 D HN -0.180 nan 8.370 nan 0.000 0.487 132 P HA -0.071 nan 4.420 nan 0.000 0.219 132 P C 0.180 177.474 177.300 -0.010 0.000 1.146 132 P CA 0.855 63.940 63.100 -0.024 0.000 0.808 132 P CB 0.368 32.060 31.700 -0.013 0.000 0.779 133 D N -1.265 119.143 120.400 0.013 0.000 2.342 133 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 133 D C 1.603 177.940 176.300 0.062 0.000 1.101 133 D CA 0.099 54.117 54.000 0.030 0.000 0.837 133 D CB -0.306 40.514 40.800 0.035 0.000 0.938 133 D HN 0.324 nan 8.370 nan 0.000 0.508 134 E N 1.088 121.320 120.200 0.054 0.000 2.086 134 E HA -0.225 4.125 4.350 -0.000 0.000 0.205 134 E C 0.594 177.254 176.600 0.101 0.000 1.027 134 E CA 1.278 57.744 56.400 0.109 0.000 0.830 134 E CB 0.235 29.917 29.700 -0.031 0.000 0.751 134 E HN 0.132 nan 8.360 nan 0.000 0.456 135 D N 0.373 120.796 120.400 0.038 0.000 2.340 135 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 135 D C -0.183 176.125 176.300 0.014 0.000 1.039 135 D CA 0.216 54.229 54.000 0.022 0.000 0.866 135 D CB -0.014 40.787 40.800 0.002 0.000 0.913 135 D HN 0.099 nan 8.370 nan 0.000 0.523 136 D N 0.651 121.061 120.400 0.016 0.000 2.374 136 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 136 D C 1.126 177.425 176.300 -0.003 0.000 1.229 136 D CA -0.279 53.724 54.000 0.004 0.000 0.895 136 D CB 1.183 41.985 40.800 0.003 0.000 1.046 136 D HN -0.071 nan 8.370 nan 0.000 0.498 137 A N 3.939 126.754 122.820 -0.010 0.000 2.024 137 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 137 A C 2.046 179.612 177.584 -0.031 0.000 1.164 137 A CA 1.663 53.688 52.037 -0.021 0.000 0.643 137 A CB -0.343 18.645 19.000 -0.020 0.000 0.806 137 A HN 0.619 nan 8.150 nan 0.000 0.451 138 A N -0.662 122.142 122.820 -0.026 0.000 2.121 138 A HA 0.334 4.654 4.320 -0.000 0.000 0.218 138 A C 2.019 179.578 177.584 -0.043 0.000 1.154 138 A CA 1.372 53.390 52.037 -0.032 0.000 0.679 138 A CB -0.525 18.461 19.000 -0.022 0.000 0.795 138 A HN 1.032 nan 8.150 nan 0.000 0.458 139 A N -0.437 122.360 122.820 -0.039 0.000 2.337 139 A HA 0.137 4.457 4.320 -0.000 0.000 0.227 139 A C 1.409 178.945 177.584 -0.081 0.000 1.259 139 A CA 0.347 52.356 52.037 -0.046 0.000 0.870 139 A CB -0.473 18.517 19.000 -0.018 0.000 0.927 139 A HN 0.431 nan 8.150 nan 0.000 0.497 140 N N 1.073 119.714 118.700 -0.099 0.000 2.104 140 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 140 N C 1.761 177.126 175.510 -0.242 0.000 1.024 140 N CA 1.345 54.307 53.050 -0.148 0.000 0.853 140 N CB -0.293 38.119 38.487 -0.125 0.000 1.008 140 N HN 0.569 nan 8.380 nan 0.000 0.424 141 R N 0.301 120.648 120.500 -0.255 0.000 2.081 141 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 141 R C 2.122 178.194 176.300 -0.380 0.000 1.131 141 R CA 1.388 57.254 56.100 -0.389 0.000 0.960 141 R CB -0.310 29.822 30.300 -0.281 0.000 0.856 141 R HN 0.201 nan 8.270 nan 0.000 0.436 142 A N 1.303 123.990 122.820 -0.222 0.000 1.929 142 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 142 A C 1.880 179.375 177.584 -0.149 0.000 1.176 142 A CA 1.200 53.142 52.037 -0.158 0.000 0.628 142 A CB -0.159 18.793 19.000 -0.081 0.000 0.816 142 A HN 0.182 nan 8.150 nan 0.000 0.444 143 K N -0.197 120.111 120.400 -0.154 0.000 2.057 143 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 143 K C 2.305 178.761 176.600 -0.240 0.000 1.050 143 K CA 1.013 57.201 56.287 -0.164 0.000 0.935 143 K CB -0.318 32.063 32.500 -0.199 0.000 0.715 143 K HN 0.413 nan 8.250 nan 0.000 0.439 144 A N 1.376 124.013 122.820 -0.306 0.000 1.908 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 144 A C 2.134 179.598 177.584 -0.201 0.000 1.181 144 A CA 1.825 53.686 52.037 -0.294 0.000 0.627 144 A CB -0.447 18.206 19.000 -0.578 0.000 0.818 144 A HN 0.299 nan 8.150 nan 0.000 0.445 145 M N -0.114 119.295 119.600 -0.318 0.000 2.099 145 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 145 M C 2.010 178.320 176.300 0.016 0.000 1.067 145 M CA 1.622 56.850 55.300 -0.121 0.000 1.124 145 M CB -0.557 31.927 32.600 -0.195 0.000 1.353 145 M HN 0.365 nan 8.290 nan 0.000 0.410 146 R N -0.541 119.955 120.500 -0.007 0.000 2.096 146 R HA -0.160 4.179 4.340 -0.000 0.000 0.240 146 R C 2.281 178.642 176.300 0.103 0.000 1.139 146 R CA 2.214 58.348 56.100 0.056 0.000 0.952 146 R CB -0.591 29.754 30.300 0.076 0.000 0.854 146 R HN 0.483 nan 8.270 nan 0.000 0.436 147 M N -0.136 119.512 119.600 0.081 0.000 2.086 147 M HA -0.188 4.291 4.480 -0.000 0.000 0.261 147 M C 2.536 178.949 176.300 0.187 0.000 1.067 147 M CA 1.479 56.853 55.300 0.123 0.000 1.116 147 M CB -0.271 32.364 32.600 0.058 0.000 1.348 147 M HN 0.194 nan 8.290 nan 0.000 0.407 148 M N 0.364 120.109 119.600 0.242 0.000 2.159 148 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 148 M C 2.072 178.571 176.300 0.332 0.000 1.063 148 M CA 2.104 57.594 55.300 0.318 0.000 1.110 148 M CB -0.584 32.276 32.600 0.433 0.000 1.374 148 M HN 0.262 nan 8.290 nan 0.000 0.411 149 A N -0.939 122.036 122.820 0.258 0.000 1.929 149 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 149 A C 2.103 179.800 177.584 0.189 0.000 1.176 149 A CA 1.486 53.667 52.037 0.239 0.000 0.628 149 A CB -0.830 18.260 19.000 0.151 0.000 0.816 149 A HN 0.387 nan 8.150 nan 0.000 0.444 150 V N -0.439 119.570 119.914 0.159 0.000 2.878 150 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 150 V C 2.251 178.416 176.094 0.118 0.000 1.075 150 V CA 0.961 63.336 62.300 0.126 0.000 1.096 150 V CB -0.272 31.623 31.823 0.120 0.000 0.724 150 V HN 0.563 nan 8.190 nan 0.000 0.467 151 L N 0.543 121.847 121.223 0.136 0.000 2.079 151 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 151 L C -0.174 176.732 176.870 0.061 0.000 1.081 151 L CA 1.938 56.842 54.840 0.107 0.000 0.752 151 L CB -1.502 40.629 42.059 0.119 0.000 0.896 151 L HN 0.366 nan 8.230 nan 0.000 0.433 152 P HA -0.104 nan 4.420 nan 0.000 0.217 152 P C 1.526 178.921 177.300 0.158 0.000 1.151 152 P CA 1.275 64.374 63.100 -0.001 0.000 0.828 152 P CB -0.075 31.544 31.700 -0.136 0.000 0.788 153 T N -0.264 114.351 114.554 0.102 0.000 2.684 153 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 153 T C 1.779 176.515 174.700 0.060 0.000 1.036 153 T CA 1.233 63.380 62.100 0.077 0.000 1.148 153 T CB -0.945 67.960 68.868 0.062 0.000 0.863 153 T HN 0.080 nan 8.240 nan 0.000 0.436 154 I N 0.688 121.296 120.570 0.063 0.000 2.202 154 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 154 I C 2.519 178.667 176.117 0.052 0.000 1.091 154 I CA 0.827 62.156 61.300 0.048 0.000 1.368 154 I CB -0.467 37.566 38.000 0.056 0.000 1.058 154 I HN 0.069 nan 8.210 nan 0.000 0.410 155 V N 1.123 121.084 119.914 0.079 0.000 2.332 155 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 155 V C 2.714 178.865 176.094 0.094 0.000 1.055 155 V CA 2.102 64.459 62.300 0.094 0.000 1.038 155 V CB -1.100 30.779 31.823 0.094 0.000 0.651 155 V HN 0.507 nan 8.190 nan 0.000 0.450 156 A N -0.212 122.678 122.820 0.116 0.000 1.877 156 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 156 A C 2.199 179.731 177.584 -0.085 0.000 1.186 156 A CA 1.907 53.901 52.037 -0.072 0.000 0.620 156 A CB -0.545 18.353 19.000 -0.171 0.000 0.822 156 A HN 0.492 nan 8.150 nan 0.000 0.443 157 I N -0.333 120.212 120.570 -0.041 0.000 2.163 157 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 157 I C 2.332 178.427 176.117 -0.037 0.000 1.085 157 I CA 1.895 63.169 61.300 -0.044 0.000 1.347 157 I CB -0.358 37.626 38.000 -0.027 0.000 1.044 157 I HN 0.367 nan 8.210 nan 0.000 0.408 158 D N 0.742 121.131 120.400 -0.019 0.000 2.097 158 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 158 D C 2.273 178.560 176.300 -0.022 0.000 0.989 158 D CA 1.469 55.461 54.000 -0.014 0.000 0.827 158 D CB -0.083 40.719 40.800 0.003 0.000 0.966 158 D HN 0.169 nan 8.370 nan 0.000 0.456 159 M N -0.340 119.245 119.600 -0.026 0.000 2.117 159 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 159 M C 2.137 178.411 176.300 -0.043 0.000 1.065 159 M CA 1.422 56.705 55.300 -0.029 0.000 1.114 159 M CB 0.045 32.626 32.600 -0.032 0.000 1.361 159 M HN -0.036 nan 8.290 nan 0.000 0.408 160 R N -0.234 120.224 120.500 -0.070 0.000 2.073 160 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 160 R C 2.281 178.555 176.300 -0.043 0.000 1.120 160 R CA 1.610 57.669 56.100 -0.069 0.000 0.967 160 R CB -0.467 29.773 30.300 -0.101 0.000 0.862 160 R HN 0.521 nan 8.270 nan 0.000 0.436 161 R N 1.032 121.509 120.500 -0.038 0.000 2.152 161 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 161 R C 1.619 177.907 176.300 -0.020 0.000 1.117 161 R CA 1.359 57.442 56.100 -0.028 0.000 0.981 161 R CB -0.218 30.067 30.300 -0.026 0.000 0.870 161 R HN 0.119 nan 8.270 nan 0.000 0.451 162 R N 0.290 120.779 120.500 -0.018 0.000 2.193 162 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 162 R C 1.697 177.993 176.300 -0.007 0.000 1.055 162 R CA 0.911 57.004 56.100 -0.011 0.000 0.995 162 R CB 0.007 30.300 30.300 -0.012 0.000 0.893 162 R HN 0.196 nan 8.270 nan 0.000 0.459 163 R N -0.263 120.232 120.500 -0.008 0.000 2.334 163 R HA 0.103 4.443 4.340 -0.000 0.000 0.220 163 R C 0.474 176.770 176.300 -0.008 0.000 0.917 163 R CA 0.486 56.584 56.100 -0.004 0.000 1.073 163 R CB 0.729 31.029 30.300 -0.000 0.000 1.056 163 R HN 0.341 nan 8.270 nan 0.000 0.506 164 G N 1.039 109.832 108.800 -0.011 0.000 2.147 164 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 164 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 164 G C -0.108 174.781 174.900 -0.018 0.000 1.005 164 G CA -0.047 45.045 45.100 -0.013 0.000 0.713 164 G HN 0.190 nan 8.290 nan 0.000 0.515 165 L N 1.238 122.446 121.223 -0.025 0.000 2.329 165 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 165 L C -1.573 175.273 176.870 -0.041 0.000 1.014 165 L CA -2.475 52.344 54.840 -0.034 0.000 0.814 165 L CB 2.090 44.124 42.059 -0.041 0.000 1.257 165 L HN -0.056 nan 8.230 nan 0.000 0.424 166 P HA 0.290 nan 4.420 nan 0.000 0.276 166 P C -2.693 174.574 177.300 -0.054 0.000 1.252 166 P CA -1.632 61.444 63.100 -0.041 0.000 0.802 166 P CB -0.168 31.512 31.700 -0.034 0.000 1.035 167 P HA 0.193 nan 4.420 nan 0.000 0.267 167 P C -0.364 176.897 177.300 -0.065 0.000 1.200 167 P CA 0.525 63.591 63.100 -0.057 0.000 0.772 167 P CB 0.197 31.874 31.700 -0.038 0.000 0.855 168 I N 1.380 121.897 120.570 -0.088 0.000 2.362 168 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 168 I C 0.590 176.688 176.117 -0.031 0.000 0.994 168 I CA -1.013 60.234 61.300 -0.088 0.000 1.158 168 I CB 1.488 39.368 38.000 -0.199 0.000 1.315 168 I HN 0.325 nan 8.210 nan 0.000 0.451 169 A N 8.077 130.904 122.820 0.012 0.000 2.520 169 A HA 0.349 4.669 4.320 -0.000 0.000 0.235 169 A C -2.289 175.350 177.584 0.090 0.000 1.065 169 A CA -0.801 51.258 52.037 0.036 0.000 0.764 169 A CB -0.641 18.372 19.000 0.023 0.000 1.002 169 A HN 0.448 nan 8.150 nan 0.000 0.502 170 P HA 0.009 nan 4.420 nan 0.000 0.265 170 P C -0.488 176.883 177.300 0.117 0.000 1.187 170 P CA 0.569 63.734 63.100 0.108 0.000 0.766 170 P CB 0.243 31.989 31.700 0.076 0.000 0.820 171 H N 2.147 121.238 119.070 0.035 0.000 2.581 171 H HA 0.169 4.725 4.556 -0.000 0.000 0.308 171 H C 0.875 176.194 175.328 -0.015 0.000 1.040 171 H CA -0.116 55.914 56.048 -0.030 0.000 1.231 171 H CB 1.009 30.660 29.762 -0.186 0.000 1.396 171 H HN 0.334 nan 8.280 nan 0.000 0.467 172 S N 1.796 117.564 115.700 0.113 0.000 2.507 172 S HA -0.053 4.416 4.470 -0.000 0.000 0.235 172 S C 1.890 176.600 174.600 0.183 0.000 0.988 172 S CA 0.535 58.806 58.200 0.118 0.000 0.944 172 S CB 0.047 63.271 63.200 0.040 0.000 0.762 172 S HN 0.620 nan 8.310 nan 0.000 0.526 173 G N 0.689 109.720 108.800 0.385 0.000 2.985 173 G HA2 0.411 4.371 3.960 -0.000 0.000 0.209 173 G HA3 0.411 4.371 3.960 -0.000 0.000 0.209 173 G C 0.154 175.076 174.900 0.038 0.000 1.165 173 G CA -0.267 44.967 45.100 0.224 0.000 0.776 173 G HN 0.460 nan 8.290 nan 0.000 0.541 174 L N 0.573 121.817 121.223 0.036 0.000 2.346 174 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 174 L C 1.019 177.928 176.870 0.065 0.000 1.006 174 L CA -1.198 53.615 54.840 -0.045 0.000 0.817 174 L CB 1.950 43.907 42.059 -0.170 0.000 1.272 174 L HN 0.094 nan 8.230 nan 0.000 0.421 175 G N -0.012 108.841 108.800 0.090 0.000 2.684 175 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.255 175 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.255 175 G C 0.311 175.352 174.900 0.236 0.000 1.219 175 G CA 0.089 45.292 45.100 0.173 0.000 0.901 175 G HN 0.715 nan 8.290 nan 0.000 0.548 176 Y N 0.869 121.290 120.300 0.202 0.000 2.081 176 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 176 Y C 2.814 178.887 175.900 0.288 0.000 1.163 176 Y CA 2.854 61.106 58.100 0.253 0.000 1.135 176 Y CB -0.295 38.369 38.460 0.340 0.000 0.970 176 Y HN 0.420 nan 8.280 nan 0.000 0.498 177 A N -0.009 123.112 122.820 0.502 0.000 1.873 177 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 177 A C 2.087 179.850 177.584 0.298 0.000 1.186 177 A CA 1.761 54.111 52.037 0.522 0.000 0.616 177 A CB -0.747 18.566 19.000 0.522 0.000 0.823 177 A HN 0.674 nan 8.150 nan 0.000 0.442 178 Q N -0.694 119.225 119.800 0.197 0.000 2.084 178 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 178 Q C 2.074 178.112 176.000 0.062 0.000 0.978 178 Q CA 1.572 57.433 55.803 0.097 0.000 0.844 178 Q CB -0.299 28.463 28.738 0.041 0.000 0.898 178 Q HN 0.773 nan 8.270 nan 0.000 0.426 179 N N 0.546 119.285 118.700 0.066 0.000 2.120 179 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 179 N C 1.408 176.955 175.510 0.062 0.000 1.024 179 N CA 1.108 54.196 53.050 0.063 0.000 0.852 179 N CB -0.263 38.263 38.487 0.065 0.000 1.003 179 N HN 0.260 nan 8.380 nan 0.000 0.424 180 F N 0.661 120.515 119.950 -0.161 0.000 2.095 180 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 180 F C 1.833 177.491 175.800 -0.236 0.000 1.104 180 F CA 1.212 59.066 58.000 -0.244 0.000 1.232 180 F CB -0.128 38.666 39.000 -0.343 0.000 0.987 180 F HN 0.065 nan 8.300 nan 0.000 0.475 181 L N -0.466 120.571 121.223 -0.311 0.000 2.083 181 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 181 L C 2.475 179.220 176.870 -0.208 0.000 1.083 181 L CA 1.729 56.374 54.840 -0.326 0.000 0.752 181 L CB -1.008 40.998 42.059 -0.088 0.000 0.899 181 L HN 0.279 nan 8.230 nan 0.000 0.433 182 H N -0.025 118.940 119.070 -0.175 0.000 2.353 182 H HA -0.158 4.397 4.556 -0.000 0.000 0.300 182 H C 2.288 177.511 175.328 -0.175 0.000 1.090 182 H CA 1.737 57.715 56.048 -0.116 0.000 1.327 182 H CB 0.046 29.770 29.762 -0.063 0.000 1.383 182 H HN 0.146 nan 8.280 nan 0.000 0.508 183 M N -0.871 118.584 119.600 -0.242 0.000 2.229 183 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 183 M C 2.262 178.282 176.300 -0.467 0.000 1.063 183 M CA 1.039 56.157 55.300 -0.303 0.000 1.114 183 M CB -0.079 32.421 32.600 -0.166 0.000 1.387 183 M HN 0.448 nan 8.290 nan 0.000 0.420 184 C N -0.736 118.120 119.300 -0.740 0.000 2.486 184 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 184 C C 2.113 176.574 174.990 -0.882 0.000 1.302 184 C CA 0.568 58.968 59.018 -1.030 0.000 1.720 184 C CB -0.660 26.038 27.740 -1.736 0.000 2.030 184 C HN 0.471 nan 8.230 nan 0.000 0.490 185 F N -0.347 119.431 119.950 -0.287 0.000 2.746 185 F HA 0.362 4.889 4.527 -0.000 0.000 0.313 185 F C 1.952 177.620 175.800 -0.221 0.000 1.095 185 F CA 0.640 58.501 58.000 -0.232 0.000 1.224 185 F CB -0.782 38.082 39.000 -0.228 0.000 1.060 185 F HN 0.272 nan 8.300 nan 0.000 0.584 186 G N 0.367 109.051 108.800 -0.194 0.000 2.199 186 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 186 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 186 G C 0.238 175.074 174.900 -0.107 0.000 0.982 186 G CA 0.399 45.341 45.100 -0.264 0.000 0.632 186 G HN 0.399 nan 8.290 nan 0.000 0.529 187 E N -0.621 119.591 120.200 0.021 0.000 2.383 187 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 187 E C -0.538 176.135 176.600 0.122 0.000 0.918 187 E CA -0.782 55.685 56.400 0.113 0.000 0.764 187 E CB 2.299 32.023 29.700 0.039 0.000 1.252 187 E HN 0.148 nan 8.360 nan 0.000 0.449 188 V N 4.853 124.826 119.914 0.100 0.000 2.455 188 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 188 V C -1.652 174.447 176.094 0.008 0.000 1.045 188 V CA -0.942 61.386 62.300 0.047 0.000 0.976 188 V CB 0.469 32.297 31.823 0.008 0.000 0.993 188 V HN 0.612 nan 8.190 nan 0.000 0.475 189 P HA 0.254 nan 4.420 nan 0.000 0.289 189 P C -0.213 177.067 177.300 -0.033 0.000 1.299 189 P CA -0.724 62.344 63.100 -0.053 0.000 0.766 189 P CB 0.641 32.276 31.700 -0.109 0.000 1.226 190 E N -0.968 119.206 120.200 -0.044 0.000 2.442 190 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 190 E C 1.182 177.777 176.600 -0.010 0.000 1.148 190 E CA 0.073 56.456 56.400 -0.027 0.000 0.976 190 E CB -0.532 29.147 29.700 -0.035 0.000 0.967 190 E HN 0.306 nan 8.360 nan 0.000 0.454 191 T N 1.309 115.862 114.554 -0.002 0.000 2.685 191 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 191 T C 1.824 176.534 174.700 0.017 0.000 1.034 191 T CA 1.688 63.795 62.100 0.012 0.000 1.149 191 T CB -0.356 68.517 68.868 0.007 0.000 0.860 191 T HN 0.623 nan 8.240 nan 0.000 0.449 192 A N 0.710 123.531 122.820 0.003 0.000 1.933 192 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 192 A C 2.588 180.182 177.584 0.016 0.000 1.175 192 A CA 1.441 53.480 52.037 0.002 0.000 0.628 192 A CB -0.836 18.156 19.000 -0.013 0.000 0.814 192 A HN 0.397 nan 8.150 nan 0.000 0.444 193 V N -0.754 119.166 119.914 0.009 0.000 2.346 193 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 193 V C 2.539 178.691 176.094 0.097 0.000 1.037 193 V CA 1.675 63.987 62.300 0.020 0.000 1.029 193 V CB -0.742 31.050 31.823 -0.050 0.000 0.663 193 V HN 0.343 nan 8.190 nan 0.000 0.454 194 V N 0.455 120.423 119.914 0.090 0.000 2.287 194 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 194 V C 2.781 178.993 176.094 0.196 0.000 1.053 194 V CA 2.519 64.914 62.300 0.159 0.000 1.027 194 V CB -0.804 31.087 31.823 0.114 0.000 0.646 194 V HN 0.680 nan 8.190 nan 0.000 0.447 195 S N 0.389 116.160 115.700 0.118 0.000 2.368 195 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 195 S C 2.118 176.770 174.600 0.086 0.000 1.030 195 S CA 1.712 59.966 58.200 0.090 0.000 0.999 195 S CB -0.383 62.846 63.200 0.048 0.000 0.844 195 S HN 0.592 nan 8.310 nan 0.000 0.459 196 A N 0.601 123.475 122.820 0.091 0.000 1.933 196 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 196 A C 2.034 179.702 177.584 0.140 0.000 1.175 196 A CA 1.596 53.681 52.037 0.079 0.000 0.628 196 A CB -1.138 17.903 19.000 0.069 0.000 0.814 196 A HN 0.713 nan 8.150 nan 0.000 0.444 197 F N 0.713 120.724 119.950 0.101 0.000 2.146 197 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 197 F C 2.138 178.001 175.800 0.105 0.000 1.096 197 F CA 2.048 60.145 58.000 0.160 0.000 1.275 197 F CB -0.332 38.804 39.000 0.227 0.000 1.008 197 F HN 0.396 nan 8.300 nan 0.000 0.480 198 E N -0.144 120.084 120.200 0.046 0.000 2.077 198 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 198 E C 2.162 178.696 176.600 -0.110 0.000 0.989 198 E CA 1.631 58.003 56.400 -0.047 0.000 0.800 198 E CB -0.192 29.582 29.700 0.123 0.000 0.746 198 E HN 0.606 nan 8.360 nan 0.000 0.452 199 Q N -0.266 119.494 119.800 -0.067 0.000 2.124 199 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 199 Q C 2.330 178.234 176.000 -0.159 0.000 0.977 199 Q CA 1.449 57.202 55.803 -0.084 0.000 0.850 199 Q CB -0.159 28.539 28.738 -0.067 0.000 0.901 199 Q HN 0.187 nan 8.270 nan 0.000 0.429 200 S N -0.043 115.527 115.700 -0.217 0.000 2.383 200 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 200 S C 1.914 176.314 174.600 -0.333 0.000 1.026 200 S CA 0.793 58.804 58.200 -0.315 0.000 0.981 200 S CB 0.035 63.123 63.200 -0.187 0.000 0.818 200 S HN 0.229 nan 8.310 nan 0.000 0.472 201 M N 0.780 120.113 119.600 -0.444 0.000 2.159 201 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 201 M C 2.073 178.288 176.300 -0.142 0.000 1.063 201 M CA 1.227 56.207 55.300 -0.533 0.000 1.110 201 M CB -1.199 30.769 32.600 -1.054 0.000 1.374 201 M HN 0.400 nan 8.290 nan 0.000 0.411 202 I N -0.074 120.499 120.570 0.006 0.000 2.286 202 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 202 I C 2.257 178.489 176.117 0.192 0.000 1.104 202 I CA 0.892 62.308 61.300 0.193 0.000 1.397 202 I CB -0.301 37.776 38.000 0.128 0.000 1.072 202 I HN 0.191 nan 8.210 nan 0.000 0.417 203 L N -0.807 120.421 121.223 0.008 0.000 2.141 203 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 203 L C 2.179 179.090 176.870 0.069 0.000 1.094 203 L CA 1.139 55.961 54.840 -0.030 0.000 0.763 203 L CB -0.510 41.416 42.059 -0.223 0.000 0.908 203 L HN 0.252 nan 8.230 nan 0.000 0.437 204 Y N -0.302 119.963 120.300 -0.058 0.000 2.511 204 Y HA 0.130 4.680 4.550 -0.000 0.000 0.279 204 Y C 2.352 178.295 175.900 0.072 0.000 1.157 204 Y CA -0.193 57.834 58.100 -0.122 0.000 1.300 204 Y CB -0.618 37.632 38.460 -0.350 0.000 1.052 204 Y HN 0.065 nan 8.280 nan 0.000 0.529 205 A N 0.002 122.984 122.820 0.269 0.000 1.908 205 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 205 A C 0.676 178.247 177.584 -0.023 0.000 1.181 205 A CA 1.891 53.994 52.037 0.110 0.000 0.627 205 A CB -0.220 18.822 19.000 0.070 0.000 0.818 205 A HN 0.307 nan 8.150 nan 0.000 0.445 206 E N -2.382 117.842 120.200 0.041 0.000 2.335 206 E HA 0.444 4.793 4.350 -0.000 0.000 0.280 206 E C -1.028 175.823 176.600 0.419 0.000 0.918 206 E CA -0.573 55.861 56.400 0.057 0.000 0.765 206 E CB 0.685 30.172 29.700 -0.355 0.000 1.218 206 E HN 0.272 nan 8.360 nan 0.000 0.425 207 H N 3.451 122.683 119.070 0.270 0.000 3.229 207 H HA 0.327 4.883 4.556 -0.000 0.000 0.211 207 H C 0.347 175.828 175.328 0.254 0.000 1.364 207 H CA 0.274 56.505 56.048 0.304 0.000 1.270 207 H CB 0.286 30.260 29.762 0.353 0.000 2.309 207 H HN 0.943 nan 8.280 nan 0.000 0.520 208 G N 1.017 109.957 108.800 0.233 0.000 2.574 208 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 208 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 208 G C -0.149 174.933 174.900 0.303 0.000 1.257 208 G CA 0.230 45.467 45.100 0.229 0.000 0.956 208 G HN 0.275 nan 8.290 nan 0.000 0.560 209 F N 3.051 122.975 119.950 -0.044 0.000 2.871 209 F HA 0.269 4.796 4.527 -0.000 0.000 0.317 209 F C 1.401 177.190 175.800 -0.019 0.000 1.193 209 F CA -0.890 57.080 58.000 -0.050 0.000 1.311 209 F CB -1.430 37.522 39.000 -0.080 0.000 1.380 209 F HN 0.592 nan 8.300 nan 0.000 0.557 210 N N -0.256 118.569 118.700 0.208 0.000 2.297 210 N HA 0.181 4.921 4.740 -0.000 0.000 0.232 210 N C 1.365 176.961 175.510 0.144 0.000 1.311 210 N CA 0.347 53.476 53.050 0.132 0.000 0.897 210 N CB 0.622 39.244 38.487 0.225 0.000 1.137 210 N HN 0.124 nan 8.380 nan 0.000 0.449 211 A N 0.375 123.196 122.820 0.002 0.000 1.917 211 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 211 A C 2.232 179.940 177.584 0.206 0.000 1.182 211 A CA 2.274 54.379 52.037 0.113 0.000 0.633 211 A CB -1.523 17.490 19.000 0.022 0.000 0.819 211 A HN 0.849 nan 8.150 nan 0.000 0.448 212 S N -1.583 114.337 115.700 0.367 0.000 2.377 212 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 212 S C 1.879 176.444 174.600 -0.059 0.000 1.030 212 S CA 1.627 59.910 58.200 0.139 0.000 0.970 212 S CB -1.083 62.248 63.200 0.218 0.000 0.830 212 S HN 0.454 nan 8.310 nan 0.000 0.473 213 T N 2.010 116.686 114.554 0.203 0.000 2.708 213 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 213 T C 1.312 175.970 174.700 -0.070 0.000 1.037 213 T CA 1.467 63.611 62.100 0.074 0.000 1.146 213 T CB -0.606 68.303 68.868 0.069 0.000 0.865 213 T HN 0.407 nan 8.240 nan 0.000 0.435 214 F N 2.297 122.145 119.950 -0.170 0.000 2.126 214 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 214 F C 2.413 178.102 175.800 -0.185 0.000 1.096 214 F CA 0.692 58.560 58.000 -0.219 0.000 1.255 214 F CB -0.888 38.039 39.000 -0.122 0.000 0.997 214 F HN 0.146 nan 8.300 nan 0.000 0.479 215 A N 0.250 122.908 122.820 -0.270 0.000 1.902 215 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 215 A C 2.460 179.828 177.584 -0.361 0.000 1.181 215 A CA 1.841 53.664 52.037 -0.356 0.000 0.623 215 A CB -1.536 17.320 19.000 -0.240 0.000 0.818 215 A HN 0.465 nan 8.150 nan 0.000 0.443 216 A N -0.236 122.372 122.820 -0.352 0.000 1.933 216 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 216 A C 2.255 179.696 177.584 -0.238 0.000 1.175 216 A CA 1.528 53.379 52.037 -0.310 0.000 0.628 216 A CB -0.432 18.361 19.000 -0.344 0.000 0.814 216 A HN 0.569 nan 8.150 nan 0.000 0.444 217 R N -0.765 119.580 120.500 -0.259 0.000 2.075 217 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 217 R C 2.060 178.194 176.300 -0.277 0.000 1.126 217 R CA 1.309 57.274 56.100 -0.226 0.000 0.963 217 R CB -0.621 29.546 30.300 -0.222 0.000 0.858 217 R HN 0.377 nan 8.270 nan 0.000 0.435 218 V N 0.782 120.423 119.914 -0.455 0.000 2.252 218 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 218 V C 2.374 178.324 176.094 -0.240 0.000 1.056 218 V CA 1.808 63.868 62.300 -0.401 0.000 1.022 218 V CB -0.413 31.100 31.823 -0.517 0.000 0.641 218 V HN 0.137 nan 8.190 nan 0.000 0.445 219 V N -0.240 119.539 119.914 -0.225 0.000 2.343 219 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 219 V C 2.534 178.557 176.094 -0.119 0.000 1.051 219 V CA 2.613 64.819 62.300 -0.157 0.000 1.036 219 V CB -0.894 30.835 31.823 -0.156 0.000 0.654 219 V HN 0.635 nan 8.190 nan 0.000 0.451 220 T N 0.016 114.498 114.554 -0.121 0.000 2.867 220 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 220 T C 2.052 176.711 174.700 -0.068 0.000 1.057 220 T CA 1.554 63.605 62.100 -0.082 0.000 1.136 220 T CB -0.310 68.515 68.868 -0.070 0.000 0.874 220 T HN 0.723 nan 8.240 nan 0.000 0.466 221 S N 1.942 117.591 115.700 -0.084 0.000 2.440 221 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 221 S C 2.007 176.578 174.600 -0.048 0.000 1.010 221 S CA 1.565 59.728 58.200 -0.061 0.000 0.972 221 S CB -0.916 62.240 63.200 -0.072 0.000 0.774 221 S HN 0.661 nan 8.310 nan 0.000 0.501 222 T N -1.953 112.568 114.554 -0.055 0.000 3.107 222 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 222 T C 0.568 175.248 174.700 -0.034 0.000 1.096 222 T CA 0.222 62.296 62.100 -0.043 0.000 1.012 222 T CB -0.623 68.215 68.868 -0.049 0.000 0.977 222 T HN 0.523 nan 8.240 nan 0.000 0.527 223 Q N 0.001 119.781 119.800 -0.033 0.000 2.489 223 Q HA -0.160 4.180 4.340 -0.000 0.000 0.259 223 Q C 0.142 176.127 176.000 -0.026 0.000 0.934 223 Q CA 0.562 56.349 55.803 -0.026 0.000 1.131 223 Q CB -2.214 26.512 28.738 -0.020 0.000 1.472 223 Q HN 0.617 nan 8.270 nan 0.000 0.560 224 S N 0.705 116.385 115.700 -0.033 0.000 2.600 224 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 224 S C 0.167 174.756 174.600 -0.019 0.000 1.325 224 S CA 0.016 58.199 58.200 -0.028 0.000 1.002 224 S CB 0.670 63.847 63.200 -0.039 0.000 0.921 224 S HN 0.350 nan 8.310 nan 0.000 0.554 225 D N 1.205 121.607 120.400 0.002 0.000 2.360 225 D HA 0.087 4.727 4.640 -0.000 0.000 0.242 225 D C 1.263 177.577 176.300 0.023 0.000 1.184 225 D CA -0.413 53.605 54.000 0.030 0.000 0.930 225 D CB 0.328 41.175 40.800 0.079 0.000 1.161 225 D HN 0.460 nan 8.370 nan 0.000 0.447 226 I N 0.427 120.998 120.570 0.003 0.000 2.493 226 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 226 I C 0.975 177.035 176.117 -0.095 0.000 1.160 226 I CA 1.001 62.254 61.300 -0.078 0.000 1.445 226 I CB -0.045 37.863 38.000 -0.153 0.000 1.086 226 I HN 0.496 nan 8.210 nan 0.000 0.433 227 Y N 0.431 120.719 120.300 -0.019 0.000 2.200 227 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 227 Y C 2.902 178.779 175.900 -0.038 0.000 1.137 227 Y CA 1.660 59.752 58.100 -0.012 0.000 1.163 227 Y CB -0.683 37.773 38.460 -0.006 0.000 0.988 227 Y HN 0.100 nan 8.280 nan 0.000 0.518 228 S N -0.152 115.616 115.700 0.113 0.000 2.383 228 S HA -0.252 4.217 4.470 -0.000 0.000 0.229 228 S C 2.303 176.871 174.600 -0.053 0.000 1.030 228 S CA 1.058 59.267 58.200 0.015 0.000 1.002 228 S CB -0.636 62.562 63.200 -0.004 0.000 0.829 228 S HN 0.527 nan 8.310 nan 0.000 0.467 229 A N 0.933 123.710 122.820 -0.071 0.000 1.873 229 A HA -0.031 4.288 4.320 -0.000 0.000 0.215 229 A C 2.333 179.783 177.584 -0.224 0.000 1.186 229 A CA 1.467 53.418 52.037 -0.145 0.000 0.616 229 A CB -0.878 18.048 19.000 -0.124 0.000 0.823 229 A HN 0.345 nan 8.150 nan 0.000 0.442 230 V N -0.107 119.707 119.914 -0.167 0.000 2.427 230 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 230 V C 2.733 178.685 176.094 -0.235 0.000 1.051 230 V CA 2.391 64.561 62.300 -0.216 0.000 1.048 230 V CB -1.167 30.647 31.823 -0.015 0.000 0.666 230 V HN 0.620 nan 8.190 nan 0.000 0.456 231 T N 0.348 114.839 114.554 -0.104 0.000 2.720 231 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 231 T C 1.898 176.508 174.700 -0.151 0.000 1.037 231 T CA 1.624 63.678 62.100 -0.076 0.000 1.144 231 T CB -0.624 68.237 68.868 -0.012 0.000 0.864 231 T HN 0.620 nan 8.240 nan 0.000 0.444 232 G N 0.929 109.614 108.800 -0.191 0.000 2.408 232 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 232 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 232 G C 1.825 176.536 174.900 -0.316 0.000 1.150 232 G CA 0.852 45.824 45.100 -0.214 0.000 0.776 232 G HN 0.578 nan 8.290 nan 0.000 0.542 233 A N 0.898 123.399 122.820 -0.531 0.000 1.877 233 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 233 A C 2.388 179.545 177.584 -0.713 0.000 1.186 233 A CA 1.274 52.779 52.037 -0.887 0.000 0.620 233 A CB -0.389 17.509 19.000 -1.836 0.000 0.822 233 A HN 0.362 nan 8.150 nan 0.000 0.443 234 I N -0.170 120.076 120.570 -0.540 0.000 2.208 234 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 234 I C 2.706 178.766 176.117 -0.095 0.000 1.097 234 I CA 1.112 62.341 61.300 -0.119 0.000 1.363 234 I CB -0.696 37.310 38.000 0.010 0.000 1.051 234 I HN 0.413 nan 8.210 nan 0.000 0.413 235 G N 0.608 109.333 108.800 -0.125 0.000 2.491 235 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 235 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 235 G C 1.842 176.693 174.900 -0.080 0.000 1.180 235 G CA 1.010 46.058 45.100 -0.087 0.000 0.774 235 G HN 0.513 nan 8.290 nan 0.000 0.562 236 A N 0.175 122.932 122.820 -0.105 0.000 1.898 236 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 236 A C 2.375 179.946 177.584 -0.021 0.000 1.181 236 A CA 1.609 53.625 52.037 -0.035 0.000 0.620 236 A CB -0.492 18.499 19.000 -0.015 0.000 0.819 236 A HN 0.403 nan 8.150 nan 0.000 0.442 237 L N 0.180 121.328 121.223 -0.124 0.000 2.127 237 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 237 L C 2.321 179.077 176.870 -0.189 0.000 1.089 237 L CA 2.459 57.103 54.840 -0.328 0.000 0.757 237 L CB -0.476 41.421 42.059 -0.270 0.000 0.899 237 L HN 0.500 nan 8.230 nan 0.000 0.434 238 K N -0.331 120.014 120.400 -0.092 0.000 2.113 238 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 238 K C 0.985 177.554 176.600 -0.052 0.000 1.047 238 K CA 0.884 57.125 56.287 -0.078 0.000 0.928 238 K CB -0.613 31.823 32.500 -0.105 0.000 0.716 238 K HN 0.460 nan 8.250 nan 0.000 0.446 239 G N 0.391 109.184 108.800 -0.011 0.000 2.484 239 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.235 239 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.235 239 G C 0.206 175.156 174.900 0.083 0.000 1.282 239 G CA -0.312 44.807 45.100 0.032 0.000 0.857 239 G HN 0.351 nan 8.290 nan 0.000 0.571 240 R N 0.844 121.394 120.500 0.083 0.000 2.120 240 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 240 R C 2.309 178.693 176.300 0.140 0.000 1.123 240 R CA 0.909 57.081 56.100 0.119 0.000 0.975 240 R CB -0.178 30.185 30.300 0.105 0.000 0.866 240 R HN 0.587 nan 8.270 nan 0.000 0.446 241 L N -0.648 120.648 121.223 0.122 0.000 2.551 241 L HA -0.078 4.262 4.340 -0.000 0.000 0.228 241 L C 1.615 178.579 176.870 0.156 0.000 1.153 241 L CA 0.408 55.316 54.840 0.113 0.000 0.851 241 L CB -0.360 41.741 42.059 0.070 0.000 0.959 241 L HN 0.290 nan 8.230 nan 0.000 0.451 242 H N -0.576 118.539 119.070 0.074 0.000 5.104 242 H HA 0.268 4.824 4.556 -0.000 0.000 0.167 242 H C 1.487 176.893 175.328 0.131 0.000 1.341 242 H CA 0.486 56.583 56.048 0.082 0.000 0.513 242 H CB -0.115 29.671 29.762 0.040 0.000 1.576 242 H HN -0.152 nan 8.280 nan 0.000 0.320 243 G N -0.741 108.080 108.800 0.036 0.000 2.650 243 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 243 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 243 G C 1.366 176.382 174.900 0.194 0.000 1.136 243 G CA 0.603 45.723 45.100 0.033 0.000 0.789 243 G HN 0.581 nan 8.290 nan 0.000 0.536 244 G N 0.520 109.411 108.800 0.152 0.000 2.744 244 G HA2 0.214 4.174 3.960 -0.000 0.000 0.211 244 G HA3 0.214 4.174 3.960 -0.000 0.000 0.211 244 G C 1.729 176.767 174.900 0.230 0.000 1.143 244 G CA 1.031 46.240 45.100 0.182 0.000 0.788 244 G HN 0.486 nan 8.290 nan 0.000 0.534 245 A N 2.123 125.090 122.820 0.245 0.000 1.972 245 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 245 A C 2.270 180.012 177.584 0.263 0.000 1.169 245 A CA 1.965 54.150 52.037 0.248 0.000 0.635 245 A CB -0.387 18.759 19.000 0.243 0.000 0.810 245 A HN 0.515 nan 8.150 nan 0.000 0.446 246 N N 0.452 119.328 118.700 0.294 0.000 2.142 246 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 246 N C 1.537 177.278 175.510 0.385 0.000 1.023 246 N CA 1.723 54.946 53.050 0.287 0.000 0.852 246 N CB -0.805 37.830 38.487 0.247 0.000 0.998 246 N HN 0.686 nan 8.380 nan 0.000 0.424 247 E N 0.529 120.961 120.200 0.388 0.000 2.038 247 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 247 E C 1.818 178.457 176.600 0.065 0.000 1.000 247 E CA 1.544 58.054 56.400 0.184 0.000 0.803 247 E CB -0.282 29.515 29.700 0.163 0.000 0.750 247 E HN 0.477 nan 8.360 nan 0.000 0.448 248 A N 0.441 123.387 122.820 0.210 0.000 1.972 248 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 248 A C 2.391 180.111 177.584 0.227 0.000 1.169 248 A CA 1.241 53.434 52.037 0.261 0.000 0.635 248 A CB -0.552 18.605 19.000 0.262 0.000 0.810 248 A HN 0.240 nan 8.150 nan 0.000 0.446 249 V N -0.774 119.269 119.914 0.216 0.000 2.392 249 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 249 V C 2.551 178.694 176.094 0.083 0.000 1.059 249 V CA 2.466 64.895 62.300 0.216 0.000 1.051 249 V CB -0.548 31.422 31.823 0.246 0.000 0.658 249 V HN 0.666 nan 8.190 nan 0.000 0.455 250 M N -1.351 118.251 119.600 0.002 0.000 2.236 250 M HA -0.022 4.458 4.480 -0.000 0.000 0.266 250 M C 2.040 178.205 176.300 -0.226 0.000 1.070 250 M CA 1.561 56.748 55.300 -0.189 0.000 1.137 250 M CB -0.642 31.874 32.600 -0.140 0.000 1.378 250 M HN 0.356 nan 8.290 nan 0.000 0.426 251 H N 0.294 119.329 119.070 -0.058 0.000 2.352 251 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 251 H C 1.608 176.926 175.328 -0.017 0.000 1.097 251 H CA 1.876 57.904 56.048 -0.034 0.000 1.311 251 H CB -0.566 29.216 29.762 0.034 0.000 1.377 251 H HN 0.371 nan 8.280 nan 0.000 0.504 252 D N 0.385 120.872 120.400 0.146 0.000 2.104 252 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 252 D C 2.408 178.575 176.300 -0.222 0.000 0.994 252 D CA 0.802 54.821 54.000 0.032 0.000 0.830 252 D CB -0.326 40.554 40.800 0.133 0.000 0.959 252 D HN 0.302 nan 8.370 nan 0.000 0.452 253 M N -0.018 119.494 119.600 -0.146 0.000 2.149 253 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 253 M C 2.324 178.634 176.300 0.016 0.000 1.064 253 M CA 1.047 56.289 55.300 -0.096 0.000 1.102 253 M CB -0.270 32.260 32.600 -0.117 0.000 1.369 253 M HN 0.027 nan 8.290 nan 0.000 0.408 254 I N -0.312 120.207 120.570 -0.085 0.000 2.394 254 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 254 I C 2.455 178.608 176.117 0.058 0.000 1.136 254 I CA 1.152 62.470 61.300 0.031 0.000 1.425 254 I CB -0.310 37.663 38.000 -0.043 0.000 1.079 254 I HN 0.377 nan 8.210 nan 0.000 0.425 255 E N 1.216 121.419 120.200 0.005 0.000 2.107 255 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 255 E C 2.339 178.901 176.600 -0.063 0.000 0.982 255 E CA 0.978 57.393 56.400 0.025 0.000 0.809 255 E CB 0.096 29.868 29.700 0.120 0.000 0.756 255 E HN 0.450 nan 8.360 nan 0.000 0.459 256 I N -0.165 120.240 120.570 -0.275 0.000 2.226 256 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 256 I C 2.148 178.220 176.117 -0.075 0.000 1.100 256 I CA 1.125 62.241 61.300 -0.307 0.000 1.374 256 I CB -0.418 37.298 38.000 -0.473 0.000 1.057 256 I HN 0.430 nan 8.210 nan 0.000 0.413 257 G N 0.159 108.964 108.800 0.008 0.000 2.855 257 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.231 257 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.231 257 G C 0.325 175.181 174.900 -0.073 0.000 1.242 257 G CA 0.643 45.756 45.100 0.022 0.000 0.789 257 G HN 0.455 nan 8.290 nan 0.000 0.517 258 D N -0.180 120.180 120.400 -0.067 0.000 2.934 258 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 258 D C -1.736 174.531 176.300 -0.054 0.000 1.204 258 D CA -1.129 52.819 54.000 -0.086 0.000 0.873 258 D CB 2.169 42.938 40.800 -0.051 0.000 1.645 258 D HN 0.023 nan 8.370 nan 0.000 0.502 259 P HA -0.101 nan 4.420 nan 0.000 0.219 259 P C 1.033 178.339 177.300 0.009 0.000 1.146 259 P CA 0.763 63.855 63.100 -0.012 0.000 0.808 259 P CB 0.215 31.906 31.700 -0.015 0.000 0.779 260 A N 0.155 122.976 122.820 0.000 0.000 2.067 260 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 260 A C 1.970 179.575 177.584 0.035 0.000 1.158 260 A CA 1.312 53.358 52.037 0.016 0.000 0.661 260 A CB -1.015 17.989 19.000 0.007 0.000 0.801 260 A HN 0.144 nan 8.150 nan 0.000 0.452 261 N N -0.037 118.685 118.700 0.037 0.000 2.412 261 N HA 0.131 4.871 4.740 -0.000 0.000 0.184 261 N C 1.547 177.127 175.510 0.116 0.000 1.101 261 N CA 0.907 53.999 53.050 0.071 0.000 0.881 261 N CB -0.110 38.414 38.487 0.062 0.000 0.969 261 N HN 0.464 nan 8.380 nan 0.000 0.459 262 A N 1.114 123.988 122.820 0.090 0.000 1.929 262 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 262 A C 2.269 179.972 177.584 0.198 0.000 1.176 262 A CA 0.879 52.992 52.037 0.127 0.000 0.628 262 A CB -0.281 18.768 19.000 0.081 0.000 0.816 262 A HN 0.184 nan 8.150 nan 0.000 0.444 263 R N -0.212 120.367 120.500 0.132 0.000 2.066 263 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 263 R C 2.133 178.501 176.300 0.114 0.000 1.131 263 R CA 1.903 58.066 56.100 0.106 0.000 0.955 263 R CB -0.215 30.124 30.300 0.066 0.000 0.851 263 R HN 0.499 nan 8.270 nan 0.000 0.432 264 E N -0.231 120.041 120.200 0.121 0.000 2.150 264 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 264 E C 1.613 178.296 176.600 0.137 0.000 0.985 264 E CA 1.418 57.879 56.400 0.101 0.000 0.814 264 E CB -0.557 29.193 29.700 0.083 0.000 0.752 264 E HN 0.493 nan 8.360 nan 0.000 0.466 265 W N 0.257 121.567 121.300 0.015 0.000 2.335 265 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 265 W C 1.897 178.420 176.519 0.007 0.000 1.213 265 W CA 1.920 59.278 57.345 0.021 0.000 1.274 265 W CB -0.449 29.036 29.460 0.041 0.000 1.148 265 W HN 0.290 nan 8.180 nan 0.000 0.498 266 L N 1.842 123.215 121.223 0.250 0.000 2.027 266 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 266 L C 2.933 179.731 176.870 -0.120 0.000 1.074 266 L CA 3.305 58.160 54.840 0.025 0.000 0.745 266 L CB -1.637 40.506 42.059 0.140 0.000 0.898 266 L HN 0.050 nan 8.230 nan 0.000 0.433 267 R N 0.069 120.540 120.500 -0.049 0.000 2.103 267 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 267 R C 2.229 178.467 176.300 -0.104 0.000 1.142 267 R CA 2.032 58.094 56.100 -0.063 0.000 0.960 267 R CB -2.152 28.133 30.300 -0.025 0.000 0.858 267 R HN 0.696 nan 8.270 nan 0.000 0.439 268 A N 0.426 123.166 122.820 -0.134 0.000 2.014 268 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 268 A C 2.255 179.698 177.584 -0.235 0.000 1.163 268 A CA 1.338 53.279 52.037 -0.160 0.000 0.652 268 A CB -0.092 18.820 19.000 -0.147 0.000 0.808 268 A HN 0.532 nan 8.150 nan 0.000 0.449 269 K N -0.372 119.814 120.400 -0.357 0.000 2.062 269 K HA 0.037 4.356 4.320 -0.000 0.000 0.205 269 K C 1.817 178.282 176.600 -0.225 0.000 1.051 269 K CA 1.101 57.161 56.287 -0.378 0.000 0.941 269 K CB -0.319 31.821 32.500 -0.599 0.000 0.719 269 K HN 0.475 nan 8.250 nan 0.000 0.440 270 L N 0.542 121.653 121.223 -0.187 0.000 2.093 270 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 270 L C 2.573 179.384 176.870 -0.098 0.000 1.085 270 L CA 0.997 55.761 54.840 -0.127 0.000 0.755 270 L CB -0.574 41.418 42.059 -0.112 0.000 0.904 270 L HN 0.140 nan 8.230 nan 0.000 0.435 271 A N 0.675 123.437 122.820 -0.097 0.000 1.948 271 A HA -0.261 4.058 4.320 -0.000 0.000 0.220 271 A C 2.563 180.104 177.584 -0.071 0.000 1.177 271 A CA 2.303 54.295 52.037 -0.074 0.000 0.636 271 A CB -0.826 18.133 19.000 -0.069 0.000 0.815 271 A HN 0.428 nan 8.150 nan 0.000 0.449 272 R N -1.682 118.765 120.500 -0.089 0.000 2.319 272 R HA 0.425 4.765 4.340 -0.000 0.000 0.204 272 R C 1.443 177.702 176.300 -0.068 0.000 0.954 272 R CA 1.951 58.005 56.100 -0.077 0.000 1.066 272 R CB -1.976 28.271 30.300 -0.089 0.000 0.991 272 R HN 1.756 nan 8.270 nan 0.000 0.486 273 K N 1.001 121.359 120.400 -0.070 0.000 3.129 273 K HA -0.190 4.130 4.320 -0.000 0.000 0.273 273 K C -0.245 176.324 176.600 -0.053 0.000 1.123 273 K CA 1.724 57.977 56.287 -0.056 0.000 0.800 273 K CB -2.875 29.601 32.500 -0.040 0.000 1.238 273 K HN 0.870 nan 8.250 nan 0.000 0.492 274 E N 0.072 120.229 120.200 -0.071 0.000 2.277 274 E HA 0.546 4.896 4.350 -0.000 0.000 0.274 274 E C 0.749 177.324 176.600 -0.043 0.000 1.022 274 E CA -0.229 56.137 56.400 -0.057 0.000 0.853 274 E CB 1.040 30.692 29.700 -0.079 0.000 1.086 274 E HN 0.613 nan 8.360 nan 0.000 0.397 275 K N 2.776 123.173 120.400 -0.006 0.000 2.412 275 K HA 0.136 4.455 4.320 -0.000 0.000 0.281 275 K C -0.037 176.592 176.600 0.050 0.000 1.027 275 K CA -0.149 56.153 56.287 0.025 0.000 0.989 275 K CB -0.035 32.494 32.500 0.047 0.000 0.935 275 K HN 0.309 nan 8.250 nan 0.000 0.475 276 I N 4.018 124.627 120.570 0.065 0.000 2.304 276 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 276 I C 0.417 176.687 176.117 0.255 0.000 1.018 276 I CA -1.127 60.251 61.300 0.129 0.000 1.260 276 I CB 0.853 38.851 38.000 -0.002 0.000 1.390 276 I HN 0.664 nan 8.210 nan 0.000 0.475 277 M N 4.339 124.114 119.600 0.291 0.000 2.239 277 M HA 0.181 4.661 4.480 -0.000 0.000 0.348 277 M C 1.309 177.791 176.300 0.303 0.000 1.239 277 M CA 0.507 55.977 55.300 0.284 0.000 1.114 277 M CB 0.003 32.774 32.600 0.284 0.000 1.641 277 M HN 0.928 nan 8.290 nan 0.000 0.453 278 G N 2.910 111.819 108.800 0.182 0.000 2.176 278 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.253 278 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.253 278 G C -0.344 174.289 174.900 -0.445 0.000 0.979 278 G CA -0.381 44.716 45.100 -0.004 0.000 0.641 278 G HN 0.565 nan 8.290 nan 0.000 0.530 279 F N 0.502 120.419 119.950 -0.055 0.000 2.529 279 F HA 0.640 5.167 4.527 -0.000 0.000 0.320 279 F C 0.722 176.528 175.800 0.010 0.000 1.118 279 F CA 0.106 58.056 58.000 -0.083 0.000 0.915 279 F CB 2.341 41.243 39.000 -0.164 0.000 1.161 279 F HN 0.989 nan 8.300 nan 0.000 0.445 280 G N 2.158 111.078 108.800 0.199 0.000 2.617 280 G HA2 0.194 4.154 3.960 -0.000 0.000 0.686 280 G HA3 0.194 4.154 3.960 -0.000 0.000 0.686 280 G C -2.138 172.894 174.900 0.220 0.000 1.214 280 G CA -1.000 44.207 45.100 0.179 0.000 0.796 280 G HN 0.968 nan 8.290 nan 0.000 0.654 281 H N 0.690 119.828 119.070 0.112 0.000 3.079 281 H HA 0.479 5.035 4.556 -0.000 0.000 0.356 281 H C 1.210 176.578 175.328 0.066 0.000 1.221 281 H CA -0.426 55.698 56.048 0.128 0.000 1.185 281 H CB 2.076 31.981 29.762 0.240 0.000 1.882 281 H HN 0.623 nan 8.280 nan 0.000 0.543 282 R N 2.238 122.726 120.500 -0.020 0.000 2.096 282 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 282 R C 0.666 177.040 176.300 0.123 0.000 1.127 282 R CA 2.243 58.361 56.100 0.029 0.000 0.968 282 R CB -0.496 29.767 30.300 -0.062 0.000 0.861 282 R HN 0.347 nan 8.270 nan 0.000 0.440 283 V N -1.120 118.984 119.914 0.317 0.000 2.543 283 V HA 0.099 4.219 4.120 -0.000 0.000 0.232 283 V C 0.321 176.394 176.094 -0.034 0.000 1.087 283 V CA 0.139 62.459 62.300 0.034 0.000 1.113 283 V CB -0.709 31.000 31.823 -0.191 0.000 0.779 283 V HN 0.052 nan 8.190 nan 0.000 0.495 284 Y N 1.432 121.703 120.300 -0.048 0.000 2.881 284 Y HA 0.200 4.750 4.550 -0.000 0.000 0.335 284 Y C 1.540 177.396 175.900 -0.073 0.000 1.263 284 Y CA 1.041 59.076 58.100 -0.108 0.000 1.572 284 Y CB -0.199 38.135 38.460 -0.211 0.000 1.237 284 Y HN 0.276 nan 8.280 nan 0.000 0.568 285 R N 1.814 122.310 120.500 -0.007 0.000 2.221 285 R HA 0.114 4.454 4.340 -0.000 0.000 0.195 285 R C 0.276 176.256 176.300 -0.533 0.000 0.956 285 R CA 1.032 56.941 56.100 -0.317 0.000 1.064 285 R CB -0.226 29.773 30.300 -0.501 0.000 1.049 285 R HN 0.798 nan 8.270 nan 0.000 0.534 286 H N -0.544 118.583 119.070 0.095 0.000 2.674 286 H HA 0.455 5.011 4.556 -0.000 0.000 0.235 286 H C -0.058 175.281 175.328 0.018 0.000 1.330 286 H CA -0.199 55.881 56.048 0.054 0.000 1.052 286 H CB 0.279 30.067 29.762 0.043 0.000 1.954 286 H HN 0.711 nan 8.280 nan 0.000 0.566 287 G N 1.347 110.171 108.800 0.041 0.000 2.906 287 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 287 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 287 G C -0.981 173.706 174.900 -0.354 0.000 1.170 287 G CA -0.914 44.139 45.100 -0.079 0.000 0.775 287 G HN 0.309 nan 8.290 nan 0.000 0.630 288 D N 1.386 121.467 120.400 -0.533 0.000 2.371 288 D HA 0.344 4.984 4.640 -0.000 0.000 0.256 288 D C 1.606 177.440 176.300 -0.776 0.000 1.193 288 D CA 0.700 54.016 54.000 -1.141 0.000 0.881 288 D CB 1.515 41.989 40.800 -0.544 0.000 1.143 288 D HN 0.466 nan 8.370 nan 0.000 0.473 289 S N 3.856 119.017 115.700 -0.898 0.000 2.469 289 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 289 S C 1.531 176.020 174.600 -0.186 0.000 0.998 289 S CA 1.057 59.079 58.200 -0.297 0.000 0.957 289 S CB 0.071 63.250 63.200 -0.034 0.000 0.764 289 S HN 0.522 nan 8.310 nan 0.000 0.514 290 R N -0.293 120.082 120.500 -0.209 0.000 2.254 290 R HA 0.230 4.570 4.340 -0.000 0.000 0.195 290 R C 2.020 178.220 176.300 -0.165 0.000 0.957 290 R CA 0.519 56.528 56.100 -0.152 0.000 1.024 290 R CB -0.110 30.111 30.300 -0.132 0.000 0.952 290 R HN 0.263 nan 8.270 nan 0.000 0.484 291 V N 1.890 121.702 119.914 -0.170 0.000 2.261 291 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 291 V C -0.859 175.180 176.094 -0.092 0.000 1.047 291 V CA 1.897 64.127 62.300 -0.118 0.000 1.015 291 V CB -0.910 30.862 31.823 -0.084 0.000 0.642 291 V HN 0.163 nan 8.190 nan 0.000 0.446 292 P HA -0.150 nan 4.420 nan 0.000 0.215 292 P C 1.832 179.082 177.300 -0.084 0.000 1.157 292 P CA 2.015 65.075 63.100 -0.067 0.000 0.874 292 P CB -0.262 31.403 31.700 -0.058 0.000 0.790 293 T N -0.891 113.606 114.554 -0.096 0.000 2.652 293 T HA -0.204 4.145 4.350 -0.000 0.000 0.267 293 T C 1.750 176.377 174.700 -0.122 0.000 1.039 293 T CA 1.701 63.740 62.100 -0.101 0.000 1.153 293 T CB -0.766 68.040 68.868 -0.104 0.000 0.863 293 T HN 0.028 nan 8.240 nan 0.000 0.428 294 M N 0.886 120.395 119.600 -0.152 0.000 2.296 294 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 294 M C 1.999 178.188 176.300 -0.184 0.000 1.064 294 M CA 1.314 56.503 55.300 -0.186 0.000 1.109 294 M CB -0.312 32.138 32.600 -0.251 0.000 1.396 294 M HN -0.081 nan 8.290 nan 0.000 0.430 295 K N -0.287 120.013 120.400 -0.167 0.000 2.062 295 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 295 K C 2.105 178.590 176.600 -0.191 0.000 1.051 295 K CA 1.159 57.313 56.287 -0.221 0.000 0.941 295 K CB -0.118 32.283 32.500 -0.165 0.000 0.719 295 K HN 0.361 nan 8.250 nan 0.000 0.440 296 R N -0.064 120.358 120.500 -0.130 0.000 2.091 296 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 296 R C 2.306 178.547 176.300 -0.098 0.000 1.136 296 R CA 1.412 57.451 56.100 -0.101 0.000 0.959 296 R CB -0.276 29.979 30.300 -0.075 0.000 0.856 296 R HN 0.189 nan 8.270 nan 0.000 0.437 297 A N 1.086 123.844 122.820 -0.103 0.000 1.898 297 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 297 A C 2.062 179.594 177.584 -0.086 0.000 1.181 297 A CA 0.940 52.929 52.037 -0.080 0.000 0.620 297 A CB -0.437 18.517 19.000 -0.076 0.000 0.819 297 A HN 0.259 nan 8.150 nan 0.000 0.442 298 L N 0.271 121.414 121.223 -0.134 0.000 2.042 298 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 298 L C 2.055 178.852 176.870 -0.121 0.000 1.076 298 L CA 2.552 57.305 54.840 -0.145 0.000 0.749 298 L CB -0.773 41.137 42.059 -0.249 0.000 0.893 298 L HN 0.528 nan 8.230 nan 0.000 0.432 299 E N -0.608 119.510 120.200 -0.136 0.000 2.058 299 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 299 E C 2.261 178.823 176.600 -0.063 0.000 0.997 299 E CA 1.593 57.932 56.400 -0.101 0.000 0.801 299 E CB -0.142 29.497 29.700 -0.101 0.000 0.746 299 E HN 0.512 nan 8.360 nan 0.000 0.450 300 R N 0.272 120.738 120.500 -0.057 0.000 2.081 300 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 300 R C 2.453 178.734 176.300 -0.032 0.000 1.131 300 R CA 1.198 57.275 56.100 -0.039 0.000 0.960 300 R CB -0.474 29.806 30.300 -0.033 0.000 0.856 300 R HN 0.070 nan 8.270 nan 0.000 0.436 301 V N 0.611 120.506 119.914 -0.030 0.000 2.343 301 V HA -0.161 3.958 4.120 -0.000 0.000 0.247 301 V C 2.446 178.530 176.094 -0.017 0.000 1.051 301 V CA 2.115 64.401 62.300 -0.024 0.000 1.036 301 V CB -0.942 30.872 31.823 -0.014 0.000 0.654 301 V HN 0.561 nan 8.190 nan 0.000 0.451 302 G N 0.085 108.878 108.800 -0.012 0.000 2.442 302 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.219 302 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.219 302 G C 1.764 176.663 174.900 -0.002 0.000 1.141 302 G CA 1.734 46.840 45.100 0.010 0.000 0.763 302 G HN 0.584 nan 8.290 nan 0.000 0.554 303 T N -1.067 113.476 114.554 -0.018 0.000 3.023 303 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 303 T C 2.103 176.789 174.700 -0.023 0.000 1.093 303 T CA 1.583 63.670 62.100 -0.021 0.000 1.129 303 T CB -0.016 68.837 68.868 -0.025 0.000 0.899 303 T HN 0.569 nan 8.240 nan 0.000 0.491 304 V N -2.463 117.435 119.914 -0.027 0.000 3.578 304 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 304 V C 1.334 177.402 176.094 -0.043 0.000 1.376 304 V CA -0.391 61.888 62.300 -0.036 0.000 1.083 304 V CB -0.305 31.493 31.823 -0.041 0.000 0.911 304 V HN 0.165 nan 8.190 nan 0.000 0.433 305 R N 0.832 121.314 120.500 -0.029 0.000 2.629 305 R HA 0.245 4.585 4.340 -0.000 0.000 0.408 305 R C 0.219 176.527 176.300 0.014 0.000 1.057 305 R CA 0.510 56.593 56.100 -0.029 0.000 1.119 305 R CB -0.385 29.889 30.300 -0.043 0.000 1.403 305 R HN 0.594 nan 8.270 nan 0.000 0.576 306 D N 0.182 120.586 120.400 0.007 0.000 2.699 306 D HA -0.143 4.497 4.640 -0.000 0.000 0.239 306 D C 0.695 177.023 176.300 0.046 0.000 1.136 306 D CA 1.209 55.216 54.000 0.012 0.000 0.668 306 D CB -1.026 39.777 40.800 0.006 0.000 1.060 306 D HN 0.480 nan 8.370 nan 0.000 0.429 307 G N -0.146 108.692 108.800 0.063 0.000 3.337 307 G HA2 0.038 3.998 3.960 -0.000 0.000 0.246 307 G HA3 0.038 3.998 3.960 -0.000 0.000 0.246 307 G C 1.076 175.996 174.900 0.033 0.000 1.131 307 G CA 0.429 45.617 45.100 0.146 0.000 0.773 307 G HN 0.279 nan 8.290 nan 0.000 0.544 308 Q N 1.218 120.989 119.800 -0.048 0.000 2.061 308 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 308 Q C 2.428 178.346 176.000 -0.137 0.000 0.984 308 Q CA 1.637 57.397 55.803 -0.071 0.000 0.846 308 Q CB -0.316 28.381 28.738 -0.069 0.000 0.902 308 Q HN 0.523 nan 8.270 nan 0.000 0.421 309 R N -1.082 119.241 120.500 -0.294 0.000 2.134 309 R HA -0.213 4.127 4.340 -0.000 0.000 0.248 309 R C 1.848 177.895 176.300 -0.422 0.000 1.143 309 R CA 2.240 58.044 56.100 -0.493 0.000 0.957 309 R CB -0.560 29.209 30.300 -0.885 0.000 0.867 309 R HN 0.454 nan 8.270 nan 0.000 0.441 310 W N 0.040 121.339 121.300 -0.001 0.000 2.576 310 W HA 0.091 4.751 4.660 -0.000 0.000 0.270 310 W C 1.870 178.390 176.519 0.001 0.000 1.255 310 W CA -0.194 57.144 57.345 -0.012 0.000 1.314 310 W CB -0.064 29.387 29.460 -0.015 0.000 1.101 310 W HN 0.058 nan 8.180 nan 0.000 0.595 311 L N 0.153 121.461 121.223 0.142 0.000 2.141 311 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 311 L C 1.780 178.718 176.870 0.114 0.000 1.094 311 L CA 1.013 55.896 54.840 0.072 0.000 0.763 311 L CB -0.628 41.430 42.059 -0.002 0.000 0.908 311 L HN -0.097 nan 8.230 nan 0.000 0.437 312 D N 0.335 120.774 120.400 0.065 0.000 2.123 312 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 312 D C 2.322 178.686 176.300 0.106 0.000 0.976 312 D CA 1.098 55.135 54.000 0.060 0.000 0.831 312 D CB 0.005 40.800 40.800 -0.007 0.000 0.974 312 D HN 0.234 nan 8.370 nan 0.000 0.469 313 I N 0.069 120.706 120.570 0.110 0.000 2.179 313 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 313 I C 2.239 178.495 176.117 0.232 0.000 1.088 313 I CA 0.912 62.299 61.300 0.144 0.000 1.357 313 I CB -0.258 37.836 38.000 0.156 0.000 1.051 313 I HN 0.001 nan 8.210 nan 0.000 0.409 314 Y N 1.519 121.884 120.300 0.108 0.000 2.069 314 Y HA -0.411 4.139 4.550 -0.000 0.000 0.278 314 Y C 2.797 178.856 175.900 0.266 0.000 1.175 314 Y CA 2.442 60.609 58.100 0.111 0.000 1.134 314 Y CB -0.461 37.954 38.460 -0.075 0.000 0.965 314 Y HN 0.188 nan 8.280 nan 0.000 0.498 315 Q N -0.646 119.400 119.800 0.411 0.000 2.050 315 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 315 Q C 2.207 178.328 176.000 0.203 0.000 0.980 315 Q CA 2.369 58.356 55.803 0.306 0.000 0.840 315 Q CB -0.300 28.564 28.738 0.209 0.000 0.898 315 Q HN 0.426 nan 8.270 nan 0.000 0.424 316 V N 0.883 120.896 119.914 0.165 0.000 2.287 316 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 316 V C 2.306 178.474 176.094 0.123 0.000 1.053 316 V CA 1.444 63.816 62.300 0.121 0.000 1.027 316 V CB -0.524 31.358 31.823 0.098 0.000 0.646 316 V HN 0.356 nan 8.190 nan 0.000 0.447 317 L N 0.181 121.509 121.223 0.175 0.000 2.056 317 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 317 L C 2.497 179.406 176.870 0.066 0.000 1.078 317 L CA 2.151 57.083 54.840 0.153 0.000 0.749 317 L CB -0.955 41.304 42.059 0.333 0.000 0.901 317 L HN 0.265 nan 8.230 nan 0.000 0.433 318 A N -1.041 121.891 122.820 0.186 0.000 1.898 318 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 318 A C 2.423 180.062 177.584 0.093 0.000 1.181 318 A CA 1.620 53.770 52.037 0.189 0.000 0.620 318 A CB -0.898 18.222 19.000 0.199 0.000 0.819 318 A HN 0.432 nan 8.150 nan 0.000 0.442 319 A N -0.314 122.559 122.820 0.088 0.000 1.898 319 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 319 A C 1.894 179.488 177.584 0.016 0.000 1.181 319 A CA 1.534 53.607 52.037 0.060 0.000 0.620 319 A CB -0.359 18.683 19.000 0.071 0.000 0.819 319 A HN 0.438 nan 8.150 nan 0.000 0.442 320 E N -0.480 119.718 120.200 -0.003 0.000 2.150 320 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 320 E C 1.895 178.438 176.600 -0.096 0.000 0.985 320 E CA 0.747 57.128 56.400 -0.032 0.000 0.814 320 E CB -0.375 29.318 29.700 -0.012 0.000 0.752 320 E HN 0.479 nan 8.360 nan 0.000 0.466 321 M N 0.143 119.632 119.600 -0.186 0.000 2.254 321 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 321 M C 2.166 178.383 176.300 -0.138 0.000 1.066 321 M CA 0.824 55.947 55.300 -0.296 0.000 1.123 321 M CB -0.825 31.334 32.600 -0.734 0.000 1.388 321 M HN 0.034 nan 8.290 nan 0.000 0.425 322 A N -0.959 121.828 122.820 -0.055 0.000 1.968 322 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 322 A C 2.451 180.033 177.584 -0.004 0.000 1.169 322 A CA 1.707 53.744 52.037 -0.001 0.000 0.638 322 A CB -0.441 18.580 19.000 0.036 0.000 0.812 322 A HN 0.435 nan 8.150 nan 0.000 0.446 323 S N -0.256 115.436 115.700 -0.014 0.000 2.348 323 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 323 S C 2.372 176.959 174.600 -0.021 0.000 1.033 323 S CA 0.928 59.122 58.200 -0.010 0.000 0.974 323 S CB -0.426 62.770 63.200 -0.006 0.000 0.868 323 S HN 0.742 nan 8.310 nan 0.000 0.459 324 A N 0.999 123.795 122.820 -0.040 0.000 1.933 324 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 324 A C 2.197 179.753 177.584 -0.047 0.000 1.175 324 A CA 2.227 54.235 52.037 -0.047 0.000 0.628 324 A CB -0.628 18.332 19.000 -0.067 0.000 0.814 324 A HN 0.629 nan 8.150 nan 0.000 0.444 325 T N -7.390 107.131 114.554 -0.054 0.000 3.028 325 T HA 0.425 4.775 4.350 -0.000 0.000 0.262 325 T C 1.475 176.164 174.700 -0.018 0.000 0.916 325 T CA 1.099 63.173 62.100 -0.044 0.000 0.873 325 T CB 0.206 69.033 68.868 -0.068 0.000 1.232 325 T HN 1.793 nan 8.240 nan 0.000 0.529 326 G N 2.064 110.858 108.800 -0.010 0.000 2.220 326 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.269 326 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.269 326 G C 0.100 175.025 174.900 0.040 0.000 0.977 326 G CA 0.338 45.452 45.100 0.022 0.000 0.634 326 G HN 0.734 nan 8.290 nan 0.000 0.539 327 I N 1.288 121.876 120.570 0.030 0.000 2.618 327 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 327 I C 1.030 177.244 176.117 0.161 0.000 1.146 327 I CA -0.157 61.191 61.300 0.080 0.000 1.425 327 I CB 0.604 38.647 38.000 0.072 0.000 1.383 327 I HN 0.048 nan 8.210 nan 0.000 0.562 328 L N 8.067 129.389 121.223 0.165 0.000 2.375 328 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 328 L C -2.090 174.833 176.870 0.088 0.000 1.058 328 L CA -1.937 52.998 54.840 0.159 0.000 0.803 328 L CB 0.775 42.881 42.059 0.079 0.000 1.212 328 L HN 0.376 nan 8.230 nan 0.000 0.451 329 P HA 0.059 nan 4.420 nan 0.000 0.268 329 P C -1.454 175.719 177.300 -0.211 0.000 1.205 329 P CA -0.301 62.453 63.100 -0.575 0.000 0.771 329 P CB 0.383 31.811 31.700 -0.454 0.000 0.858 330 N N 2.068 120.672 118.700 -0.159 0.000 2.491 330 N HA 0.108 4.847 4.740 -0.000 0.000 0.279 330 N C 0.944 176.451 175.510 -0.005 0.000 1.236 330 N CA -0.770 52.283 53.050 0.004 0.000 0.982 330 N CB -0.474 38.128 38.487 0.192 0.000 1.194 330 N HN 0.110 nan 8.380 nan 0.000 0.582 331 L N -0.265 120.960 121.223 0.003 0.000 2.081 331 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 331 L C 0.896 177.717 176.870 -0.081 0.000 1.080 331 L CA 1.887 56.675 54.840 -0.087 0.000 0.754 331 L CB -1.119 40.853 42.059 -0.145 0.000 0.893 331 L HN 0.568 nan 8.230 nan 0.000 0.433 332 D N -1.310 119.118 120.400 0.046 0.000 2.218 332 D HA -0.224 4.416 4.640 -0.000 0.000 0.204 332 D C 1.976 178.319 176.300 0.072 0.000 0.976 332 D CA 1.059 55.108 54.000 0.081 0.000 0.853 332 D CB -0.178 40.737 40.800 0.192 0.000 0.939 332 D HN 0.385 nan 8.370 nan 0.000 0.481 333 F N 2.295 122.180 119.950 -0.108 0.000 2.060 333 F HA -0.068 4.459 4.527 -0.000 0.000 0.295 333 F C -0.851 174.986 175.800 0.062 0.000 1.120 333 F CA 0.778 58.706 58.000 -0.119 0.000 1.205 333 F CB -1.202 37.550 39.000 -0.413 0.000 0.986 333 F HN -0.040 nan 8.300 nan 0.000 0.470 334 P HA -0.065 nan 4.420 nan 0.000 0.225 334 P C 1.430 178.584 177.300 -0.244 0.000 1.156 334 P CA 1.597 64.652 63.100 -0.075 0.000 0.787 334 P CB -0.285 31.353 31.700 -0.103 0.000 0.802 335 T N -0.330 114.040 114.554 -0.306 0.000 2.777 335 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 335 T C 2.104 176.449 174.700 -0.591 0.000 1.040 335 T CA 1.661 63.426 62.100 -0.557 0.000 1.141 335 T CB -1.092 67.350 68.868 -0.709 0.000 0.868 335 T HN 0.152 nan 8.240 nan 0.000 0.444 336 G N 2.899 111.511 108.800 -0.313 0.000 2.586 336 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 336 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 336 G C -0.475 174.357 174.900 -0.112 0.000 1.216 336 G CA 0.996 46.017 45.100 -0.133 0.000 0.786 336 G HN 0.418 nan 8.290 nan 0.000 0.583 337 P HA 0.039 nan 4.420 nan 0.000 0.221 337 P C 1.977 179.259 177.300 -0.029 0.000 1.150 337 P CA 1.720 64.748 63.100 -0.119 0.000 0.800 337 P CB -0.125 31.499 31.700 -0.126 0.000 0.787 338 A N -0.367 122.391 122.820 -0.102 0.000 1.877 338 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 338 A C 2.238 179.895 177.584 0.122 0.000 1.186 338 A CA 1.362 53.380 52.037 -0.031 0.000 0.620 338 A CB -1.852 17.089 19.000 -0.098 0.000 0.822 338 A HN 0.045 nan 8.150 nan 0.000 0.443 339 Y N -1.852 118.363 120.300 -0.141 0.000 2.242 339 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 339 Y C 2.287 178.220 175.900 0.055 0.000 1.137 339 Y CA 0.624 58.668 58.100 -0.093 0.000 1.181 339 Y CB -1.360 36.623 38.460 -0.796 0.000 0.989 339 Y HN 0.539 nan 8.280 nan 0.000 0.527 340 Y N 0.277 120.685 120.300 0.180 0.000 2.128 340 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 340 Y C 2.210 178.139 175.900 0.049 0.000 1.154 340 Y CA 1.618 59.876 58.100 0.263 0.000 1.149 340 Y CB -0.619 37.882 38.460 0.067 0.000 0.976 340 Y HN 0.007 nan 8.280 nan 0.000 0.505 341 L N -0.577 120.687 121.223 0.068 0.000 2.201 341 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 341 L C 2.298 179.068 176.870 -0.166 0.000 1.105 341 L CA 1.168 55.991 54.840 -0.028 0.000 0.775 341 L CB -0.433 41.666 42.059 0.067 0.000 0.913 341 L HN 0.331 nan 8.230 nan 0.000 0.440 342 M N -1.027 118.456 119.600 -0.195 0.000 2.476 342 M HA 0.014 4.494 4.480 -0.000 0.000 0.262 342 M C 1.452 177.341 176.300 -0.685 0.000 1.079 342 M CA 1.242 56.298 55.300 -0.405 0.000 1.104 342 M CB -0.028 32.319 32.600 -0.423 0.000 1.409 342 M HN 0.440 nan 8.290 nan 0.000 0.467 343 G N -0.327 108.154 108.800 -0.531 0.000 2.192 343 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.193 343 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.193 343 G C -0.161 174.729 174.900 -0.017 0.000 0.999 343 G CA -0.792 44.017 45.100 -0.486 0.000 0.659 343 G HN 0.258 nan 8.290 nan 0.000 0.503 344 F N 1.801 121.916 119.950 0.274 0.000 2.418 344 F HA 0.518 5.045 4.527 -0.000 0.000 0.341 344 F C 0.913 176.908 175.800 0.326 0.000 1.120 344 F CA -1.136 57.071 58.000 0.344 0.000 1.232 344 F CB 0.428 39.653 39.000 0.375 0.000 1.175 344 F HN -0.020 nan 8.300 nan 0.000 0.569 345 D N 1.816 122.447 120.400 0.385 0.000 2.424 345 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 345 D C 1.433 177.677 176.300 -0.093 0.000 1.134 345 D CA 0.275 54.360 54.000 0.142 0.000 0.881 345 D CB 0.701 41.543 40.800 0.070 0.000 1.191 345 D HN 0.413 nan 8.370 nan 0.000 0.445 346 I N 2.308 122.632 120.570 -0.411 0.000 2.194 346 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 346 I C 2.226 177.837 176.117 -0.842 0.000 1.093 346 I CA 1.202 61.792 61.300 -1.182 0.000 1.355 346 I CB -0.156 37.398 38.000 -0.743 0.000 1.046 346 I HN 0.504 nan 8.210 nan 0.000 0.413 347 A N -0.612 122.001 122.820 -0.345 0.000 2.070 347 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 347 A C 2.259 179.753 177.584 -0.150 0.000 1.159 347 A CA 1.659 53.558 52.037 -0.231 0.000 0.656 347 A CB -0.434 18.433 19.000 -0.222 0.000 0.800 347 A HN 0.385 nan 8.150 nan 0.000 0.453 348 S N -0.524 115.155 115.700 -0.036 0.000 2.631 348 S HA 0.162 4.632 4.470 -0.000 0.000 0.217 348 S C 0.969 175.759 174.600 0.315 0.000 0.958 348 S CA -0.280 57.985 58.200 0.109 0.000 0.920 348 S CB -0.390 62.871 63.200 0.102 0.000 0.776 348 S HN 0.507 nan 8.310 nan 0.000 0.517 349 F N 2.528 122.572 119.950 0.157 0.000 2.134 349 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 349 F C 2.613 178.587 175.800 0.291 0.000 1.097 349 F CA 0.796 58.972 58.000 0.292 0.000 1.264 349 F CB -1.619 37.587 39.000 0.344 0.000 1.001 349 F HN 0.180 nan 8.300 nan 0.000 0.479 350 T N 0.219 115.032 114.554 0.432 0.000 2.896 350 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 350 T C -0.609 174.211 174.700 0.200 0.000 1.050 350 T CA 0.840 63.127 62.100 0.312 0.000 1.140 350 T CB -1.206 67.811 68.868 0.248 0.000 0.877 350 T HN 0.084 nan 8.240 nan 0.000 0.457 351 P HA 0.055 nan 4.420 nan 0.000 0.218 351 P C 1.310 178.631 177.300 0.035 0.000 1.148 351 P CA 0.822 63.981 63.100 0.098 0.000 0.822 351 P CB -0.194 31.559 31.700 0.088 0.000 0.784 352 I N -2.318 118.273 120.570 0.035 0.000 2.315 352 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 352 I C 2.193 178.336 176.117 0.043 0.000 1.117 352 I CA 0.938 62.177 61.300 -0.101 0.000 1.404 352 I CB -0.575 37.218 38.000 -0.345 0.000 1.071 352 I HN -0.106 nan 8.210 nan 0.000 0.419 353 F N 1.731 121.643 119.950 -0.063 0.000 2.095 353 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 353 F C 2.404 177.988 175.800 -0.360 0.000 1.104 353 F CA 1.442 59.228 58.000 -0.356 0.000 1.232 353 F CB -0.819 37.858 39.000 -0.539 0.000 0.987 353 F HN -0.173 nan 8.300 nan 0.000 0.475 354 V N 0.660 120.537 119.914 -0.061 0.000 2.282 354 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 354 V C 2.604 178.613 176.094 -0.142 0.000 1.057 354 V CA 2.350 64.543 62.300 -0.177 0.000 1.032 354 V CB -0.764 31.075 31.823 0.027 0.000 0.645 354 V HN 0.333 nan 8.190 nan 0.000 0.447 355 M N -0.149 119.406 119.600 -0.074 0.000 2.143 355 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 355 M C 2.424 178.692 176.300 -0.053 0.000 1.071 355 M CA 2.406 57.674 55.300 -0.054 0.000 1.088 355 M CB -0.462 32.038 32.600 -0.166 0.000 1.360 355 M HN 0.476 nan 8.290 nan 0.000 0.404 356 S N -0.241 115.390 115.700 -0.115 0.000 2.341 356 S HA -0.089 4.381 4.470 -0.000 0.000 0.216 356 S C 1.910 176.485 174.600 -0.042 0.000 1.034 356 S CA 0.891 59.038 58.200 -0.090 0.000 0.964 356 S CB -0.115 63.048 63.200 -0.062 0.000 0.882 356 S HN 0.316 nan 8.310 nan 0.000 0.469 357 R N 1.029 121.395 120.500 -0.222 0.000 2.285 357 R HA 0.140 4.480 4.340 -0.000 0.000 0.213 357 R C 1.800 177.641 176.300 -0.766 0.000 1.068 357 R CA 0.855 56.625 56.100 -0.550 0.000 1.004 357 R CB -1.296 28.466 30.300 -0.898 0.000 0.873 357 R HN 0.552 nan 8.270 nan 0.000 0.467 358 I N 0.576 120.873 120.570 -0.454 0.000 2.315 358 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 358 I C 1.702 177.914 176.117 0.158 0.000 1.125 358 I CA 2.132 63.432 61.300 -0.001 0.000 1.392 358 I CB -0.453 37.645 38.000 0.163 0.000 1.065 358 I HN 0.464 nan 8.210 nan 0.000 0.424 359 T N -2.219 112.344 114.554 0.014 0.000 2.668 359 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 359 T C 2.132 176.813 174.700 -0.031 0.000 1.045 359 T CA 0.939 62.955 62.100 -0.140 0.000 1.152 359 T CB -1.717 66.862 68.868 -0.481 0.000 0.864 359 T HN 0.368 nan 8.240 nan 0.000 0.419 360 G N 0.503 109.266 108.800 -0.062 0.000 2.476 360 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 360 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 360 G C 1.428 176.556 174.900 0.379 0.000 1.164 360 G CA 0.910 46.075 45.100 0.108 0.000 0.768 360 G HN 0.496 nan 8.290 nan 0.000 0.560 361 W N 1.604 123.009 121.300 0.175 0.000 2.317 361 W HA -0.128 4.531 4.660 -0.000 0.000 0.318 361 W C 3.106 179.733 176.519 0.180 0.000 1.227 361 W CA 2.445 59.874 57.345 0.141 0.000 1.269 361 W CB -1.449 28.054 29.460 0.071 0.000 1.155 361 W HN 0.399 nan 8.180 nan 0.000 0.484 362 T N -2.217 112.622 114.554 0.475 0.000 2.904 362 T HA 0.107 4.457 4.350 -0.000 0.000 0.267 362 T C 1.993 176.887 174.700 0.322 0.000 1.059 362 T CA 1.504 63.809 62.100 0.343 0.000 1.137 362 T CB -0.717 68.349 68.868 0.331 0.000 0.879 362 T HN 0.006 nan 8.240 nan 0.000 0.467 363 A N 1.826 124.905 122.820 0.431 0.000 1.883 363 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 363 A C 2.366 180.029 177.584 0.131 0.000 1.186 363 A CA 1.649 53.863 52.037 0.295 0.000 0.624 363 A CB -1.136 17.976 19.000 0.186 0.000 0.822 363 A HN 0.703 nan 8.150 nan 0.000 0.444 364 H N -0.780 118.396 119.070 0.177 0.000 2.357 364 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 364 H C 2.179 177.547 175.328 0.067 0.000 1.082 364 H CA 1.669 57.794 56.048 0.130 0.000 1.342 364 H CB -0.155 29.688 29.762 0.134 0.000 1.389 364 H HN 0.480 nan 8.280 nan 0.000 0.511 365 I N 0.656 121.337 120.570 0.185 0.000 2.208 365 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 365 I C 2.592 178.731 176.117 0.037 0.000 1.097 365 I CA 1.240 62.583 61.300 0.071 0.000 1.363 365 I CB -0.187 37.838 38.000 0.041 0.000 1.051 365 I HN 0.187 nan 8.210 nan 0.000 0.413 366 M N -0.429 119.194 119.600 0.039 0.000 2.229 366 M HA -0.212 4.268 4.480 -0.000 0.000 0.264 366 M C 2.219 178.524 176.300 0.010 0.000 1.063 366 M CA 1.601 56.903 55.300 0.003 0.000 1.114 366 M CB -0.352 32.236 32.600 -0.021 0.000 1.387 366 M HN 0.198 nan 8.290 nan 0.000 0.420 367 E N 0.125 120.339 120.200 0.024 0.000 2.047 367 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 367 E C 2.009 178.631 176.600 0.037 0.000 0.987 367 E CA 1.193 57.607 56.400 0.023 0.000 0.799 367 E CB 0.086 29.793 29.700 0.011 0.000 0.752 367 E HN 0.318 nan 8.360 nan 0.000 0.449 368 Q N 0.495 120.322 119.800 0.044 0.000 2.096 368 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 368 Q C 1.796 177.803 176.000 0.013 0.000 0.982 368 Q CA 2.078 57.899 55.803 0.030 0.000 0.850 368 Q CB -0.355 28.388 28.738 0.007 0.000 0.901 368 Q HN 0.289 nan 8.270 nan 0.000 0.422 369 A N -0.685 122.137 122.820 0.004 0.000 1.930 369 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 369 A C 2.214 179.797 177.584 -0.002 0.000 1.175 369 A CA 1.956 53.989 52.037 -0.006 0.000 0.627 369 A CB -0.966 18.025 19.000 -0.015 0.000 0.815 369 A HN 0.629 nan 8.150 nan 0.000 0.443 370 T N -3.634 110.921 114.554 0.002 0.000 3.043 370 T HA 0.442 4.792 4.350 -0.000 0.000 0.263 370 T C 0.737 175.443 174.700 0.010 0.000 1.094 370 T CA 0.856 62.957 62.100 0.002 0.000 1.127 370 T CB 0.001 68.869 68.868 -0.000 0.000 0.905 370 T HN 0.814 nan 8.240 nan 0.000 0.490 371 A N 1.344 124.175 122.820 0.018 0.000 3.159 371 A HA 0.637 4.957 4.320 -0.000 0.000 0.330 371 A C -0.415 177.186 177.584 0.029 0.000 1.032 371 A CA -0.797 51.255 52.037 0.025 0.000 0.841 371 A CB -0.153 18.867 19.000 0.034 0.000 1.093 371 A HN 0.318 nan 8.150 nan 0.000 0.478 372 N N 1.001 119.712 118.700 0.019 0.000 2.473 372 N HA 0.756 5.496 4.740 -0.000 0.000 0.291 372 N C -0.478 175.041 175.510 0.016 0.000 1.083 372 N CA 0.317 53.376 53.050 0.015 0.000 0.951 372 N CB 1.482 39.971 38.487 0.003 0.000 1.164 372 N HN 0.646 nan 8.380 nan 0.000 0.480 373 A N 2.452 125.283 122.820 0.019 0.000 2.455 373 A HA 0.480 4.800 4.320 -0.000 0.000 0.300 373 A C -1.215 176.375 177.584 0.010 0.000 1.040 373 A CA -0.730 51.317 52.037 0.017 0.000 0.697 373 A CB 0.846 19.863 19.000 0.028 0.000 1.265 373 A HN 0.705 nan 8.150 nan 0.000 0.407 374 L N 2.381 123.605 121.223 0.002 0.000 2.601 374 L HA 0.181 4.521 4.340 -0.000 0.000 0.277 374 L C -0.301 176.569 176.870 0.000 0.000 1.219 374 L CA 0.786 55.621 54.840 -0.008 0.000 0.915 374 L CB -0.243 41.811 42.059 -0.009 0.000 1.160 374 L HN 0.485 nan 8.230 nan 0.000 0.494 375 I N 6.236 126.796 120.570 -0.017 0.000 2.269 375 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 375 I C -0.045 176.067 176.117 -0.008 0.000 1.106 375 I CA -0.307 60.993 61.300 -0.001 0.000 1.248 375 I CB 0.075 38.058 38.000 -0.029 0.000 1.444 375 I HN 0.522 nan 8.210 nan 0.000 0.497 376 R N 8.935 129.444 120.500 0.015 0.000 2.797 376 R HA 0.492 4.832 4.340 -0.000 0.000 0.274 376 R C -2.691 173.624 176.300 0.026 0.000 1.652 376 R CA -1.592 54.514 56.100 0.010 0.000 1.175 376 R CB 0.355 30.655 30.300 0.001 0.000 1.283 376 R HN 0.306 nan 8.270 nan 0.000 0.513 377 P HA 0.474 nan 4.420 nan 0.000 0.317 377 P C -0.715 176.605 177.300 0.033 0.000 1.307 377 P CA -0.588 62.538 63.100 0.044 0.000 0.749 377 P CB 0.995 32.731 31.700 0.061 0.000 1.377 378 L N -0.675 120.568 121.223 0.035 0.000 2.323 378 L HA 0.492 4.831 4.340 -0.000 0.000 0.265 378 L C 0.032 176.925 176.870 0.037 0.000 1.012 378 L CA -0.791 54.068 54.840 0.032 0.000 0.820 378 L CB 2.039 44.115 42.059 0.028 0.000 1.334 378 L HN 0.484 nan 8.230 nan 0.000 0.427 379 S N 0.264 115.989 115.700 0.043 0.000 2.503 379 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 379 S C -0.446 174.195 174.600 0.068 0.000 1.087 379 S CA -0.813 57.420 58.200 0.055 0.000 1.042 379 S CB 2.011 65.252 63.200 0.068 0.000 1.043 379 S HN 0.697 nan 8.310 nan 0.000 0.489 380 A N 1.986 124.845 122.820 0.065 0.000 2.331 380 A HA 0.588 4.908 4.320 -0.000 0.000 0.283 380 A C -0.887 176.770 177.584 0.122 0.000 1.142 380 A CA -0.497 51.587 52.037 0.079 0.000 0.812 380 A CB 0.078 19.105 19.000 0.045 0.000 1.074 380 A HN 0.874 nan 8.150 nan 0.000 0.497 381 Y N 1.648 121.947 120.300 -0.001 0.000 2.334 381 Y HA 0.409 4.959 4.550 -0.000 0.000 0.328 381 Y C 0.783 176.677 175.900 -0.009 0.000 1.130 381 Y CA -0.368 57.730 58.100 -0.003 0.000 1.163 381 Y CB 1.609 40.069 38.460 0.002 0.000 1.207 381 Y HN 0.890 nan 8.280 nan 0.000 0.471 382 C N 2.845 121.777 119.300 -0.613 0.000 3.489 382 C HA 0.734 5.194 4.460 -0.000 0.000 0.264 382 C C 0.727 175.330 174.990 -0.644 0.000 2.026 382 C CA 0.005 58.744 59.018 -0.465 0.000 1.705 382 C CB -0.945 26.653 27.740 -0.236 0.000 3.389 382 C HN 0.981 nan 8.230 nan 0.000 0.459 383 G N -0.083 107.949 108.800 -1.279 0.000 2.641 383 G HA2 0.460 4.420 3.960 -0.000 0.000 0.239 383 G HA3 0.460 4.420 3.960 -0.000 0.000 0.239 383 G C -0.641 174.083 174.900 -0.294 0.000 1.402 383 G CA -0.359 44.302 45.100 -0.731 0.000 1.046 383 G HN 0.569 nan 8.290 nan 0.000 0.565 384 H N 0.573 119.674 119.070 0.051 0.000 2.848 384 H HA 0.411 4.967 4.556 -0.000 0.000 0.341 384 H C 0.997 176.471 175.328 0.244 0.000 1.060 384 H CA 0.640 56.762 56.048 0.123 0.000 1.444 384 H CB 0.425 30.243 29.762 0.095 0.000 1.446 384 H HN 0.682 nan 8.280 nan 0.000 0.583 385 E N 2.670 123.041 120.200 0.285 0.000 2.404 385 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 385 E C 0.437 177.121 176.600 0.140 0.000 1.074 385 E CA -0.649 55.870 56.400 0.199 0.000 0.917 385 E CB 0.246 30.023 29.700 0.129 0.000 0.965 385 E HN 0.729 nan 8.360 nan 0.000 0.433 386 Q N 0.729 120.572 119.800 0.071 0.000 2.339 386 Q HA 0.017 4.357 4.340 -0.000 0.000 0.308 386 Q C 0.275 176.293 176.000 0.030 0.000 1.097 386 Q CA 0.649 56.471 55.803 0.032 0.000 1.007 386 Q CB -0.016 28.721 28.738 -0.000 0.000 1.051 386 Q HN 0.642 nan 8.270 nan 0.000 0.381 387 R N 1.043 121.554 120.500 0.018 0.000 2.939 387 R HA 0.746 5.086 4.340 -0.000 0.000 0.254 387 R C -1.207 175.086 176.300 -0.010 0.000 1.123 387 R CA -1.038 55.062 56.100 0.000 0.000 1.020 387 R CB 1.018 31.306 30.300 -0.020 0.000 1.206 387 R HN 0.273 nan 8.270 nan 0.000 0.491 388 V N 1.440 121.346 119.914 -0.014 0.000 2.532 388 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 388 V C -0.127 175.956 176.094 -0.020 0.000 1.041 388 V CA -1.132 61.159 62.300 -0.014 0.000 0.926 388 V CB 1.375 33.192 31.823 -0.010 0.000 0.992 388 V HN 0.531 nan 8.190 nan 0.000 0.457 389 L N 6.945 128.158 121.223 -0.017 0.000 2.418 389 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 389 L C -1.532 175.328 176.870 -0.016 0.000 1.135 389 L CA -0.427 54.402 54.840 -0.018 0.000 0.870 389 L CB -0.084 41.966 42.059 -0.014 0.000 1.154 389 L HN 0.614 nan 8.230 nan 0.000 0.462 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 390 P CB 0.000 31.690 31.700 -0.017 0.000 0.726