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 3lm0_1_A DATA FIRST_RESID 18 DATA SEQUENCE ENLYFQSMEN FNNFYILTSK ELGRGKFAVV RQCISKSTGQ EYAAKFLKKR DATA SEQUENCE RRGQDCRAEI LHEIAVLELA KSCPRVINLH EVYENTSEII LILEYAAGGE DATA SEQUENCE IFSLCLPELA EMVSENDVIR LIKQILEGVY YLHQNNIVHL DLKPQNILLS DATA SEQUENCE SIYPLGDIKI VDFGMSRKIX XXXXXXXXMG TPEYLAPEIL NYDPITTATD DATA SEQUENCE MWNIGIIAYM LLTHTSPFVG EDNQETYLNI SQVNVDYSEE TFSSVSQLAT DATA SEQUENCE DFIQSLLVKN PEKRPTAEIC LSHSWLQQWD FENLFHP 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.560 176.600 -0.066 0.000 1.382 18 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 18 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 19 N N 3.600 122.259 118.700 -0.069 0.000 2.518 19 N HA 0.364 5.103 4.740 -0.001 0.000 0.283 19 N C -0.428 175.003 175.510 -0.131 0.000 1.119 19 N CA -0.356 52.668 53.050 -0.042 0.000 0.983 19 N CB 1.082 39.590 38.487 0.036 0.000 1.139 19 N HN 0.312 nan 8.380 nan 0.000 0.465 20 L N 1.976 123.166 121.223 -0.054 0.000 2.395 20 L HA 0.193 4.532 4.340 -0.001 0.000 0.269 20 L C 0.257 177.176 176.870 0.081 0.000 1.133 20 L CA -0.358 54.448 54.840 -0.056 0.000 0.812 20 L CB 0.343 42.420 42.059 0.031 0.000 1.125 20 L HN 0.641 nan 8.230 nan 0.000 0.452 21 Y N 0.840 121.089 120.300 -0.085 0.000 2.422 21 Y HA 0.233 4.782 4.550 -0.001 0.000 0.291 21 Y C 0.885 176.573 175.900 -0.354 0.000 1.144 21 Y CA -0.620 57.302 58.100 -0.295 0.000 1.208 21 Y CB -0.222 37.917 38.460 -0.535 0.000 1.195 21 Y HN 0.268 nan 8.280 nan 0.000 0.535 22 F N 0.901 120.936 119.950 0.141 0.000 2.291 22 F HA 0.287 4.813 4.527 -0.001 0.000 0.305 22 F C 0.897 176.707 175.800 0.016 0.000 1.171 22 F CA -1.000 57.020 58.000 0.033 0.000 1.090 22 F CB 0.017 39.016 39.000 -0.003 0.000 1.436 22 F HN -0.229 nan 8.300 nan 0.000 0.509 23 Q N 0.573 120.461 119.800 0.147 0.000 2.392 23 Q HA 0.171 4.510 4.340 -0.001 0.000 0.262 23 Q C 0.104 176.274 176.000 0.282 0.000 1.003 23 Q CA -0.205 55.661 55.803 0.106 0.000 0.888 23 Q CB 0.741 29.402 28.738 -0.128 0.000 1.260 23 Q HN 0.735 nan 8.270 nan 0.000 0.435 24 S N 0.766 116.636 115.700 0.283 0.000 2.576 24 S HA -0.011 4.458 4.470 -0.001 0.000 0.272 24 S C 0.900 175.723 174.600 0.373 0.000 1.352 24 S CA -0.488 57.874 58.200 0.271 0.000 1.021 24 S CB 0.592 63.909 63.200 0.196 0.000 0.887 24 S HN 0.702 nan 8.310 nan 0.000 0.542 25 M N 1.587 121.345 119.600 0.263 0.000 2.213 25 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 25 M C 1.974 178.415 176.300 0.235 0.000 1.062 25 M CA 1.484 56.930 55.300 0.244 0.000 1.105 25 M CB -0.940 31.759 32.600 0.164 0.000 1.385 25 M HN 0.838 nan 8.290 nan 0.000 0.417 26 E N -0.389 119.915 120.200 0.174 0.000 2.085 26 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 26 E C 1.648 178.300 176.600 0.087 0.000 0.994 26 E CA 1.411 57.876 56.400 0.108 0.000 0.801 26 E CB -1.247 28.495 29.700 0.071 0.000 0.743 26 E HN 0.510 nan 8.360 nan 0.000 0.453 27 N N 0.716 119.529 118.700 0.188 0.000 2.120 27 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 27 N C 1.544 177.196 175.510 0.238 0.000 1.024 27 N CA 0.832 54.014 53.050 0.220 0.000 0.852 27 N CB -0.635 38.175 38.487 0.539 0.000 1.003 27 N HN 0.194 nan 8.380 nan 0.000 0.424 28 F N 1.850 121.832 119.950 0.053 0.000 2.126 28 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 28 F C 1.774 177.570 175.800 -0.008 0.000 1.096 28 F CA 1.328 59.148 58.000 -0.300 0.000 1.255 28 F CB -0.223 38.441 39.000 -0.559 0.000 0.997 28 F HN 0.029 nan 8.300 nan 0.000 0.479 29 N N 0.362 119.039 118.700 -0.039 0.000 2.457 29 N HA -0.138 4.601 4.740 -0.001 0.000 0.180 29 N C 1.293 176.697 175.510 -0.177 0.000 1.050 29 N CA 0.727 53.707 53.050 -0.116 0.000 0.906 29 N CB -0.446 38.074 38.487 0.055 0.000 0.968 29 N HN 0.349 nan 8.380 nan 0.000 0.445 30 N N 0.178 118.737 118.700 -0.236 0.000 2.354 30 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 30 N C 0.809 176.053 175.510 -0.444 0.000 1.021 30 N CA 0.953 53.769 53.050 -0.389 0.000 0.887 30 N CB 0.016 38.150 38.487 -0.588 0.000 0.974 30 N HN 0.027 nan 8.380 nan 0.000 0.437 31 F N -1.632 118.189 119.950 -0.215 0.000 2.694 31 F HA 0.346 4.872 4.527 -0.001 0.000 0.292 31 F C -0.207 175.189 175.800 -0.673 0.000 1.121 31 F CA -0.101 57.664 58.000 -0.392 0.000 1.352 31 F CB 0.103 38.873 39.000 -0.383 0.000 1.107 31 F HN -0.160 nan 8.300 nan 0.000 0.597 32 Y N -0.648 119.500 120.300 -0.254 0.000 2.545 32 Y HA 0.571 5.120 4.550 -0.001 0.000 0.348 32 Y C -0.671 175.017 175.900 -0.354 0.000 1.002 32 Y CA -1.671 56.217 58.100 -0.353 0.000 1.039 32 Y CB 2.228 40.266 38.460 -0.704 0.000 1.271 32 Y HN -0.274 nan 8.280 nan 0.000 0.467 33 I N 2.788 123.358 120.570 -0.001 0.000 2.465 33 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 33 I C -1.405 174.754 176.117 0.070 0.000 1.014 33 I CA -0.539 60.762 61.300 0.002 0.000 1.093 33 I CB 0.922 38.924 38.000 0.004 0.000 1.267 33 I HN 0.526 nan 8.210 nan 0.000 0.431 34 L N 6.262 127.549 121.223 0.106 0.000 2.417 34 L HA 0.396 4.736 4.340 -0.001 0.000 0.268 34 L C 0.630 177.552 176.870 0.087 0.000 1.158 34 L CA -0.179 54.753 54.840 0.152 0.000 0.819 34 L CB 1.247 43.427 42.059 0.201 0.000 1.112 34 L HN 0.675 nan 8.230 nan 0.000 0.458 35 T N -2.477 112.121 114.554 0.075 0.000 2.937 35 T HA 0.215 4.564 4.350 -0.001 0.000 0.283 35 T C 0.956 175.681 174.700 0.042 0.000 1.012 35 T CA -0.157 61.968 62.100 0.042 0.000 0.997 35 T CB 1.504 70.382 68.868 0.017 0.000 1.136 35 T HN 0.607 nan 8.240 nan 0.000 0.551 36 S N -1.118 114.599 115.700 0.029 0.000 2.607 36 S HA 0.082 4.551 4.470 -0.001 0.000 0.224 36 S C 0.690 175.310 174.600 0.034 0.000 0.969 36 S CA -0.107 58.109 58.200 0.026 0.000 0.927 36 S CB -0.574 62.638 63.200 0.019 0.000 0.772 36 S HN 0.753 nan 8.310 nan 0.000 0.533 37 K N 2.596 123.022 120.400 0.043 0.000 2.219 37 K HA 0.144 4.463 4.320 -0.001 0.000 0.280 37 K C -0.273 176.372 176.600 0.075 0.000 1.104 37 K CA -0.180 56.142 56.287 0.060 0.000 0.925 37 K CB 0.224 32.767 32.500 0.071 0.000 1.261 37 K HN 0.356 nan 8.250 nan 0.000 0.445 38 E N 4.698 124.934 120.200 0.060 0.000 2.257 38 E HA 0.008 4.357 4.350 -0.001 0.000 0.278 38 E C 0.321 176.968 176.600 0.079 0.000 1.049 38 E CA -0.141 56.297 56.400 0.063 0.000 0.876 38 E CB 0.648 30.368 29.700 0.033 0.000 1.035 38 E HN 0.670 nan 8.360 nan 0.000 0.419 39 L N 3.379 124.664 121.223 0.103 0.000 2.202 39 L HA 0.302 4.641 4.340 -0.001 0.000 0.205 39 L C 1.110 178.028 176.870 0.079 0.000 1.083 39 L CA 0.524 55.428 54.840 0.108 0.000 0.790 39 L CB 0.250 42.397 42.059 0.146 0.000 0.942 39 L HN 0.581 nan 8.230 nan 0.000 0.452 40 G N -0.359 108.486 108.800 0.074 0.000 2.673 40 G HA2 0.573 4.533 3.960 -0.001 0.000 0.292 40 G HA3 0.573 4.533 3.960 -0.001 0.000 0.292 40 G C -1.805 173.121 174.900 0.043 0.000 1.450 40 G CA -0.537 44.595 45.100 0.053 0.000 0.837 40 G HN -0.098 nan 8.290 nan 0.000 0.505 41 R N 0.168 120.682 120.500 0.023 0.000 2.533 41 R HA 0.660 5.000 4.340 -0.001 0.000 0.288 41 R C -0.060 176.234 176.300 -0.010 0.000 1.039 41 R CA -0.257 55.847 56.100 0.006 0.000 0.909 41 R CB 1.794 32.088 30.300 -0.009 0.000 1.195 41 R HN 0.961 nan 8.270 nan 0.000 0.438 42 G N 0.536 109.325 108.800 -0.018 0.000 3.211 42 G HA2 0.432 4.391 3.960 -0.001 0.000 0.262 42 G HA3 0.432 4.391 3.960 -0.001 0.000 0.262 42 G C 0.243 175.065 174.900 -0.130 0.000 1.352 42 G CA 0.120 45.190 45.100 -0.049 0.000 1.004 42 G HN 0.564 nan 8.290 nan 0.000 0.559 43 K N -1.068 119.185 120.400 -0.244 0.000 2.097 43 K HA 0.186 4.505 4.320 -0.001 0.000 0.205 43 K C 1.246 177.375 176.600 -0.785 0.000 1.050 43 K CA 1.752 57.681 56.287 -0.596 0.000 0.938 43 K CB -0.532 31.438 32.500 -0.884 0.000 0.718 43 K HN 0.410 nan 8.250 nan 0.000 0.442 44 F N -0.877 119.087 119.950 0.024 0.000 2.791 44 F HA 0.624 5.151 4.527 -0.001 0.000 0.316 44 F C 0.332 176.156 175.800 0.040 0.000 1.134 44 F CA -0.834 57.183 58.000 0.028 0.000 1.222 44 F CB 0.911 39.926 39.000 0.025 0.000 1.034 44 F HN 0.232 nan 8.300 nan 0.000 0.516 45 A N 0.400 123.298 122.820 0.131 0.000 2.540 45 A HA 0.748 5.068 4.320 -0.001 0.000 0.297 45 A C -1.845 175.793 177.584 0.090 0.000 1.056 45 A CA -0.766 51.348 52.037 0.127 0.000 0.700 45 A CB 1.617 20.690 19.000 0.122 0.000 1.280 45 A HN 0.050 nan 8.150 nan 0.000 0.398 46 V N 2.614 122.604 119.914 0.128 0.000 2.709 46 V HA 0.795 4.915 4.120 -0.001 0.000 0.308 46 V C -1.369 174.844 176.094 0.197 0.000 1.062 46 V CA -0.463 61.897 62.300 0.098 0.000 0.901 46 V CB 1.983 33.809 31.823 0.006 0.000 1.003 46 V HN 1.025 nan 8.190 nan 0.000 0.425 47 V N 6.988 126.997 119.914 0.157 0.000 2.495 47 V HA 0.692 4.812 4.120 -0.001 0.000 0.298 47 V C -0.080 176.124 176.094 0.183 0.000 1.031 47 V CA -0.651 61.769 62.300 0.200 0.000 0.871 47 V CB 1.686 33.598 31.823 0.148 0.000 0.988 47 V HN 0.986 nan 8.190 nan 0.000 0.432 48 R N 2.594 123.242 120.500 0.247 0.000 2.686 48 R HA 0.434 4.773 4.340 -0.001 0.000 0.283 48 R C -0.561 175.870 176.300 0.218 0.000 0.978 48 R CA -0.640 55.582 56.100 0.203 0.000 0.897 48 R CB 2.033 32.439 30.300 0.176 0.000 1.192 48 R HN 0.848 nan 8.270 nan 0.000 0.457 49 Q N 3.104 123.002 119.800 0.163 0.000 2.332 49 Q HA 0.236 4.575 4.340 -0.001 0.000 0.263 49 Q C -0.850 175.217 176.000 0.112 0.000 0.979 49 Q CA -0.223 55.641 55.803 0.101 0.000 0.885 49 Q CB 0.595 29.324 28.738 -0.015 0.000 1.218 49 Q HN 0.741 nan 8.270 nan 0.000 0.405 50 C N 2.517 121.892 119.300 0.125 0.000 3.044 50 C HA 0.858 5.317 4.460 -0.001 0.000 0.315 50 C C -0.567 174.528 174.990 0.175 0.000 1.320 50 C CA -1.066 58.052 59.018 0.167 0.000 1.582 50 C CB 0.475 28.348 27.740 0.222 0.000 2.039 50 C HN 0.837 nan 8.230 nan 0.000 0.466 51 I N 1.826 122.518 120.570 0.203 0.000 2.498 51 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 51 I C 0.328 176.590 176.117 0.241 0.000 1.032 51 I CA -0.091 61.313 61.300 0.173 0.000 1.073 51 I CB 2.018 40.045 38.000 0.045 0.000 1.251 51 I HN 0.861 nan 8.210 nan 0.000 0.426 52 S N 4.574 120.427 115.700 0.255 0.000 2.537 52 S HA 0.085 4.555 4.470 -0.001 0.000 0.286 52 S C 1.131 175.715 174.600 -0.027 0.000 1.299 52 S CA 0.014 58.218 58.200 0.007 0.000 1.067 52 S CB 0.465 63.716 63.200 0.084 0.000 0.864 52 S HN 0.617 nan 8.310 nan 0.000 0.494 53 K N 3.018 123.367 120.400 -0.086 0.000 2.217 53 K HA -0.031 4.289 4.320 -0.001 0.000 0.202 53 K C 2.136 178.725 176.600 -0.018 0.000 1.051 53 K CA 1.302 57.564 56.287 -0.042 0.000 0.952 53 K CB -0.095 32.374 32.500 -0.052 0.000 0.736 53 K HN 0.538 nan 8.250 nan 0.000 0.453 54 S N 0.311 116.002 115.700 -0.016 0.000 2.362 54 S HA -0.089 4.380 4.470 -0.001 0.000 0.221 54 S C 2.114 176.716 174.600 0.004 0.000 1.032 54 S CA 1.694 59.897 58.200 0.004 0.000 0.973 54 S CB -0.058 63.148 63.200 0.010 0.000 0.849 54 S HN 0.523 nan 8.310 nan 0.000 0.465 55 T N -2.485 112.074 114.554 0.008 0.000 2.990 55 T HA 0.454 4.803 4.350 -0.001 0.000 0.250 55 T C 1.536 176.239 174.700 0.006 0.000 1.041 55 T CA 0.868 62.977 62.100 0.015 0.000 1.010 55 T CB 0.332 69.220 68.868 0.034 0.000 1.003 55 T HN 0.580 nan 8.240 nan 0.000 0.499 56 G N 1.230 110.034 108.800 0.006 0.000 2.184 56 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.264 56 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.264 56 G C -0.022 174.855 174.900 -0.038 0.000 0.975 56 G CA 0.338 45.432 45.100 -0.010 0.000 0.642 56 G HN 0.919 nan 8.290 nan 0.000 0.536 57 Q N 1.346 121.121 119.800 -0.042 0.000 2.314 57 Q HA 0.544 4.883 4.340 -0.001 0.000 0.258 57 Q C 0.340 176.146 176.000 -0.324 0.000 0.954 57 Q CA 0.115 55.813 55.803 -0.174 0.000 0.890 57 Q CB 0.364 28.997 28.738 -0.174 0.000 1.210 57 Q HN 0.567 nan 8.270 nan 0.000 0.410 58 E N 2.668 122.604 120.200 -0.439 0.000 2.313 58 E HA 0.334 4.683 4.350 -0.001 0.000 0.272 58 E C -0.990 175.161 176.600 -0.749 0.000 1.038 58 E CA -0.211 55.904 56.400 -0.475 0.000 0.863 58 E CB 0.754 30.106 29.700 -0.580 0.000 1.060 58 E HN 0.524 nan 8.360 nan 0.000 0.402 59 Y N -0.373 119.896 120.300 -0.052 0.000 2.638 59 Y HA 0.575 5.125 4.550 -0.001 0.000 0.339 59 Y C -0.434 175.527 175.900 0.102 0.000 1.084 59 Y CA -1.243 56.892 58.100 0.059 0.000 1.068 59 Y CB 1.665 40.154 38.460 0.049 0.000 1.294 59 Y HN 0.522 nan 8.280 nan 0.000 0.480 60 A N 0.873 123.909 122.820 0.360 0.000 2.273 60 A HA 0.792 5.111 4.320 -0.001 0.000 0.315 60 A C -0.859 176.828 177.584 0.170 0.000 1.256 60 A CA -0.516 51.690 52.037 0.281 0.000 0.851 60 A CB -0.089 19.076 19.000 0.276 0.000 1.172 60 A HN 0.797 nan 8.150 nan 0.000 0.508 61 A N 3.059 125.962 122.820 0.138 0.000 2.260 61 A HA 0.554 4.873 4.320 -0.001 0.000 0.312 61 A C 0.150 177.718 177.584 -0.028 0.000 1.321 61 A CA -0.451 51.565 52.037 -0.035 0.000 0.928 61 A CB 0.085 19.065 19.000 -0.033 0.000 1.158 61 A HN 0.768 nan 8.150 nan 0.000 0.542 62 K N 3.304 123.623 120.400 -0.135 0.000 2.263 62 K HA 0.507 4.827 4.320 -0.001 0.000 0.272 62 K C -1.676 174.819 176.600 -0.174 0.000 1.033 62 K CA -0.240 56.032 56.287 -0.025 0.000 0.884 62 K CB 0.361 32.865 32.500 0.007 0.000 1.107 62 K HN 0.523 nan 8.250 nan 0.000 0.460 63 F N 5.820 125.746 119.950 -0.040 0.000 2.361 63 F HA 0.332 4.859 4.527 -0.001 0.000 0.364 63 F C -0.253 175.540 175.800 -0.012 0.000 1.120 63 F CA -0.775 57.191 58.000 -0.057 0.000 1.102 63 F CB 0.884 39.847 39.000 -0.062 0.000 1.183 63 F HN 0.192 nan 8.300 nan 0.000 0.476 64 L N 5.013 126.297 121.223 0.102 0.000 2.325 64 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 64 L C -0.218 176.710 176.870 0.097 0.000 1.004 64 L CA -1.185 53.715 54.840 0.099 0.000 0.823 64 L CB 1.291 43.379 42.059 0.047 0.000 1.236 64 L HN 0.367 nan 8.230 nan 0.000 0.415 65 K N 2.833 123.312 120.400 0.132 0.000 2.368 65 K HA 0.125 4.444 4.320 -0.001 0.000 0.282 65 K C 0.592 177.212 176.600 0.033 0.000 1.035 65 K CA -0.045 56.304 56.287 0.105 0.000 0.973 65 K CB 1.477 34.082 32.500 0.176 0.000 0.957 65 K HN 0.511 nan 8.250 nan 0.000 0.474 66 K N 1.035 121.442 120.400 0.012 0.000 2.167 66 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 66 K C 0.639 177.204 176.600 -0.058 0.000 1.052 66 K CA 0.662 56.937 56.287 -0.019 0.000 0.956 66 K CB 0.282 32.775 32.500 -0.013 0.000 0.735 66 K HN 0.102 nan 8.250 nan 0.000 0.451 67 R N 1.318 121.783 120.500 -0.059 0.000 2.255 67 R HA 0.363 4.702 4.340 -0.001 0.000 0.326 67 R C -0.668 175.517 176.300 -0.192 0.000 0.986 67 R CA -0.374 55.671 56.100 -0.092 0.000 0.847 67 R CB 0.952 31.227 30.300 -0.041 0.000 1.111 67 R HN 0.213 nan 8.270 nan 0.000 0.452 68 R N 1.428 121.732 120.500 -0.327 0.000 2.621 68 R HA 0.444 4.784 4.340 -0.001 0.000 0.284 68 R C -0.122 175.951 176.300 -0.377 0.000 0.998 68 R CA -1.049 54.641 56.100 -0.684 0.000 0.895 68 R CB 1.928 31.550 30.300 -1.129 0.000 1.195 68 R HN 0.672 nan 8.270 nan 0.000 0.450 69 R N 1.282 121.648 120.500 -0.223 0.000 3.387 69 R HA -0.294 4.045 4.340 -0.001 0.000 0.254 69 R C 0.690 176.963 176.300 -0.046 0.000 1.006 69 R CA 0.770 56.844 56.100 -0.044 0.000 0.677 69 R CB -1.815 28.471 30.300 -0.024 0.000 1.063 69 R HN 1.227 nan 8.270 nan 0.000 0.453 70 G N -1.000 107.772 108.800 -0.047 0.000 2.336 70 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.233 70 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.233 70 G C 0.055 174.922 174.900 -0.055 0.000 1.053 70 G CA 0.342 45.420 45.100 -0.036 0.000 0.625 70 G HN 0.445 nan 8.290 nan 0.000 0.511 71 Q N 1.379 121.128 119.800 -0.086 0.000 2.294 71 Q HA 0.438 4.777 4.340 -0.001 0.000 0.257 71 Q C -0.697 175.250 176.000 -0.088 0.000 0.955 71 Q CA -0.542 55.212 55.803 -0.082 0.000 0.936 71 Q CB 1.475 30.156 28.738 -0.095 0.000 1.188 71 Q HN 0.272 nan 8.270 nan 0.000 0.420 72 D N 1.899 122.262 120.400 -0.060 0.000 2.389 72 D HA -0.027 4.612 4.640 -0.001 0.000 0.263 72 D C -0.475 175.793 176.300 -0.052 0.000 1.255 72 D CA -0.047 53.921 54.000 -0.053 0.000 0.914 72 D CB 0.536 41.314 40.800 -0.037 0.000 1.116 72 D HN 0.587 nan 8.370 nan 0.000 0.502 73 C N 4.978 124.242 119.300 -0.060 0.000 2.881 73 C HA 0.245 4.705 4.460 -0.001 0.000 0.290 73 C C 2.173 177.158 174.990 -0.008 0.000 1.362 73 C CA -0.663 58.327 59.018 -0.047 0.000 1.757 73 C CB -1.008 26.682 27.740 -0.083 0.000 2.265 73 C HN 0.693 nan 8.230 nan 0.000 0.600 74 R N 2.073 122.574 120.500 0.001 0.000 2.091 74 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 74 R C 2.222 178.570 176.300 0.081 0.000 1.136 74 R CA 1.914 58.037 56.100 0.038 0.000 0.959 74 R CB -0.224 30.083 30.300 0.011 0.000 0.856 74 R HN 0.524 nan 8.270 nan 0.000 0.437 75 A N 0.721 123.581 122.820 0.067 0.000 1.892 75 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 75 A C 2.106 179.749 177.584 0.097 0.000 1.188 75 A CA 2.041 54.129 52.037 0.085 0.000 0.631 75 A CB -0.733 18.298 19.000 0.052 0.000 0.822 75 A HN 0.422 nan 8.150 nan 0.000 0.447 76 E N -0.540 119.698 120.200 0.062 0.000 2.085 76 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 76 E C 1.924 178.596 176.600 0.120 0.000 0.994 76 E CA 1.246 57.688 56.400 0.071 0.000 0.801 76 E CB -0.601 29.111 29.700 0.019 0.000 0.743 76 E HN 0.735 nan 8.360 nan 0.000 0.453 77 I N 0.220 120.844 120.570 0.090 0.000 2.226 77 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 77 I C 2.487 178.669 176.117 0.108 0.000 1.100 77 I CA 1.214 62.564 61.300 0.083 0.000 1.374 77 I CB -0.350 37.683 38.000 0.055 0.000 1.057 77 I HN 0.173 nan 8.210 nan 0.000 0.413 78 L N -0.129 121.187 121.223 0.155 0.000 2.042 78 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 78 L C 2.709 179.658 176.870 0.132 0.000 1.076 78 L CA 1.643 56.590 54.840 0.179 0.000 0.749 78 L CB -0.869 41.309 42.059 0.197 0.000 0.893 78 L HN 0.332 nan 8.230 nan 0.000 0.432 79 H N 0.031 119.136 119.070 0.059 0.000 2.319 79 H HA -0.247 4.309 4.556 -0.001 0.000 0.299 79 H C 2.261 177.610 175.328 0.035 0.000 1.092 79 H CA 2.200 58.273 56.048 0.041 0.000 1.302 79 H CB 0.122 29.906 29.762 0.036 0.000 1.373 79 H HN 0.365 nan 8.280 nan 0.000 0.497 80 E N 0.130 120.367 120.200 0.062 0.000 2.051 80 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 80 E C 2.263 178.822 176.600 -0.068 0.000 0.991 80 E CA 1.516 57.925 56.400 0.016 0.000 0.799 80 E CB -0.153 29.607 29.700 0.100 0.000 0.748 80 E HN 0.631 nan 8.360 nan 0.000 0.449 81 I N 1.301 121.845 120.570 -0.043 0.000 2.151 81 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 81 I C 2.674 178.740 176.117 -0.086 0.000 1.080 81 I CA 1.213 62.476 61.300 -0.063 0.000 1.339 81 I CB -0.493 37.490 38.000 -0.029 0.000 1.039 81 I HN 0.229 nan 8.210 nan 0.000 0.409 82 A N 0.360 123.125 122.820 -0.092 0.000 1.917 82 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 82 A C 2.425 179.905 177.584 -0.174 0.000 1.182 82 A CA 2.080 54.047 52.037 -0.118 0.000 0.633 82 A CB -0.985 17.941 19.000 -0.123 0.000 0.819 82 A HN 0.280 nan 8.150 nan 0.000 0.448 83 V N -0.225 119.534 119.914 -0.259 0.000 2.453 83 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 83 V C 2.514 178.411 176.094 -0.328 0.000 1.048 83 V CA 1.703 63.836 62.300 -0.278 0.000 1.049 83 V CB -0.662 30.994 31.823 -0.278 0.000 0.672 83 V HN 0.559 nan 8.190 nan 0.000 0.457 84 L N -0.197 120.829 121.223 -0.329 0.000 2.083 84 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 84 L C 2.602 179.364 176.870 -0.179 0.000 1.083 84 L CA 1.631 56.281 54.840 -0.316 0.000 0.752 84 L CB -0.416 41.521 42.059 -0.202 0.000 0.899 84 L HN 0.354 nan 8.230 nan 0.000 0.433 85 E N 0.486 120.610 120.200 -0.126 0.000 2.072 85 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 85 E C 1.989 178.557 176.600 -0.053 0.000 0.985 85 E CA 0.947 57.304 56.400 -0.073 0.000 0.801 85 E CB -0.200 29.468 29.700 -0.053 0.000 0.750 85 E HN 0.257 nan 8.360 nan 0.000 0.452 86 L N 0.139 121.324 121.223 -0.064 0.000 2.079 86 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 86 L C 1.750 178.656 176.870 0.061 0.000 1.081 86 L CA 2.210 57.039 54.840 -0.018 0.000 0.752 86 L CB -0.548 41.484 42.059 -0.045 0.000 0.896 86 L HN 0.145 nan 8.230 nan 0.000 0.433 87 A N -0.452 122.380 122.820 0.020 0.000 2.370 87 A HA 0.068 4.388 4.320 -0.001 0.000 0.238 87 A C 1.980 179.526 177.584 -0.063 0.000 1.289 87 A CA 0.297 52.379 52.037 0.075 0.000 0.885 87 A CB -0.767 18.233 19.000 -0.001 0.000 0.961 87 A HN 0.605 nan 8.150 nan 0.000 0.499 88 K N 0.405 120.782 120.400 -0.038 0.000 2.113 88 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 88 K C 1.579 178.142 176.600 -0.063 0.000 1.047 88 K CA 2.073 58.333 56.287 -0.046 0.000 0.928 88 K CB -0.514 31.974 32.500 -0.021 0.000 0.716 88 K HN 0.457 nan 8.250 nan 0.000 0.446 89 S N 0.097 115.757 115.700 -0.066 0.000 2.562 89 S HA 0.003 4.473 4.470 -0.001 0.000 0.221 89 S C 0.949 175.421 174.600 -0.213 0.000 0.975 89 S CA -0.134 58.016 58.200 -0.083 0.000 0.918 89 S CB -0.591 62.608 63.200 -0.002 0.000 0.772 89 S HN 0.427 nan 8.310 nan 0.000 0.531 90 C N 4.698 123.756 119.300 -0.403 0.000 2.373 90 C HA 0.528 4.987 4.460 -0.001 0.000 0.354 90 C C -1.037 173.818 174.990 -0.225 0.000 1.249 90 C CA -2.032 56.685 59.018 -0.501 0.000 1.784 90 C CB 0.707 27.908 27.740 -0.897 0.000 2.408 90 C HN 0.392 nan 8.230 nan 0.000 0.542 91 P HA -0.024 nan 4.420 nan 0.000 0.233 91 P C 1.055 178.323 177.300 -0.054 0.000 1.167 91 P CA 0.844 63.899 63.100 -0.075 0.000 0.770 91 P CB -0.014 31.655 31.700 -0.052 0.000 0.837 92 R N -0.319 120.143 120.500 -0.062 0.000 2.276 92 R HA 0.147 4.486 4.340 -0.001 0.000 0.203 92 R C 0.631 176.942 176.300 0.018 0.000 1.017 92 R CA 0.043 56.131 56.100 -0.020 0.000 1.010 92 R CB -0.763 29.534 30.300 -0.006 0.000 0.900 92 R HN 0.172 nan 8.270 nan 0.000 0.469 93 V N 1.785 121.704 119.914 0.009 0.000 2.513 93 V HA 0.209 4.328 4.120 -0.001 0.000 0.299 93 V C 0.318 176.446 176.094 0.057 0.000 1.035 93 V CA -1.392 60.958 62.300 0.085 0.000 0.889 93 V CB 2.035 33.893 31.823 0.059 0.000 0.988 93 V HN -0.057 nan 8.190 nan 0.000 0.440 94 I N 4.994 125.632 120.570 0.113 0.000 2.752 94 I HA 0.022 4.192 4.170 -0.001 0.000 0.289 94 I C 0.587 176.739 176.117 0.058 0.000 1.197 94 I CA 0.579 61.932 61.300 0.089 0.000 1.432 94 I CB 0.155 38.230 38.000 0.125 0.000 1.359 94 I HN 0.600 nan 8.210 nan 0.000 0.571 95 N N 6.830 125.565 118.700 0.059 0.000 2.520 95 N HA 0.190 4.930 4.740 -0.001 0.000 0.273 95 N C -0.818 174.741 175.510 0.081 0.000 1.155 95 N CA -0.446 52.639 53.050 0.058 0.000 0.967 95 N CB 1.150 39.685 38.487 0.080 0.000 1.092 95 N HN 0.437 nan 8.380 nan 0.000 0.457 96 L N 2.773 124.025 121.223 0.048 0.000 2.257 96 L HA 0.184 4.524 4.340 -0.001 0.000 0.290 96 L C 1.247 178.160 176.870 0.072 0.000 1.044 96 L CA 0.083 54.947 54.840 0.040 0.000 0.810 96 L CB 0.439 42.484 42.059 -0.023 0.000 1.193 96 L HN 0.611 nan 8.230 nan 0.000 0.425 97 H N 3.948 123.007 119.070 -0.018 0.000 2.418 97 H HA 0.312 4.867 4.556 -0.001 0.000 0.300 97 H C -0.313 174.978 175.328 -0.062 0.000 1.041 97 H CA 0.504 56.531 56.048 -0.036 0.000 1.364 97 H CB 0.900 30.615 29.762 -0.078 0.000 1.439 97 H HN 0.690 nan 8.280 nan 0.000 0.540 98 E N -0.147 120.011 120.200 -0.069 0.000 2.423 98 E HA 0.399 4.749 4.350 -0.001 0.000 0.280 98 E C -1.657 174.863 176.600 -0.133 0.000 1.030 98 E CA -0.752 55.569 56.400 -0.132 0.000 0.812 98 E CB 3.374 33.060 29.700 -0.022 0.000 1.313 98 E HN -0.065 nan 8.360 nan 0.000 0.456 99 V N 1.550 121.303 119.914 -0.268 0.000 2.760 99 V HA 0.506 4.625 4.120 -0.001 0.000 0.309 99 V C -1.444 174.410 176.094 -0.400 0.000 1.077 99 V CA -0.803 61.291 62.300 -0.344 0.000 0.910 99 V CB 1.242 32.671 31.823 -0.656 0.000 1.008 99 V HN 0.599 nan 8.190 nan 0.000 0.424 100 Y N 1.327 121.533 120.300 -0.156 0.000 2.633 100 Y HA 0.779 5.329 4.550 -0.001 0.000 0.339 100 Y C 0.017 175.894 175.900 -0.038 0.000 1.045 100 Y CA -0.793 57.304 58.100 -0.006 0.000 1.098 100 Y CB 2.204 40.659 38.460 -0.008 0.000 1.296 100 Y HN 0.688 nan 8.280 nan 0.000 0.494 101 E N 1.196 121.533 120.200 0.228 0.000 2.352 101 E HA 0.368 4.718 4.350 -0.001 0.000 0.280 101 E C -1.905 174.776 176.600 0.135 0.000 0.930 101 E CA -0.735 55.762 56.400 0.161 0.000 0.765 101 E CB 1.714 31.571 29.700 0.262 0.000 1.219 101 E HN 0.778 nan 8.360 nan 0.000 0.434 102 N N 0.691 119.443 118.700 0.087 0.000 3.038 102 N HA 0.331 5.070 4.740 -0.001 0.000 0.307 102 N C 0.349 175.890 175.510 0.051 0.000 1.441 102 N CA -0.298 52.798 53.050 0.077 0.000 0.772 102 N CB 0.438 38.972 38.487 0.077 0.000 1.651 102 N HN 0.255 nan 8.380 nan 0.000 0.593 103 T N -0.644 113.935 114.554 0.042 0.000 2.685 103 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 103 T C 1.358 176.070 174.700 0.020 0.000 1.034 103 T CA 2.518 64.633 62.100 0.024 0.000 1.149 103 T CB -0.578 68.304 68.868 0.024 0.000 0.860 103 T HN 0.734 nan 8.240 nan 0.000 0.449 104 S N -0.489 115.231 115.700 0.034 0.000 2.512 104 S HA 0.294 4.764 4.470 -0.001 0.000 0.216 104 S C 0.257 174.886 174.600 0.048 0.000 1.006 104 S CA -0.501 57.721 58.200 0.036 0.000 0.915 104 S CB 0.516 63.742 63.200 0.044 0.000 0.824 104 S HN 0.465 nan 8.310 nan 0.000 0.497 105 E N 0.419 120.653 120.200 0.056 0.000 2.288 105 E HA 0.613 4.962 4.350 -0.001 0.000 0.268 105 E C -1.440 175.176 176.600 0.026 0.000 0.885 105 E CA -0.623 55.815 56.400 0.063 0.000 0.767 105 E CB 2.305 32.078 29.700 0.122 0.000 1.220 105 E HN 0.242 nan 8.360 nan 0.000 0.427 106 I N 3.144 123.709 120.570 -0.009 0.000 2.412 106 I HA 0.388 4.557 4.170 -0.001 0.000 0.296 106 I C -0.577 175.430 176.117 -0.182 0.000 0.987 106 I CA -0.655 60.599 61.300 -0.078 0.000 1.180 106 I CB 1.152 39.103 38.000 -0.082 0.000 1.340 106 I HN 0.322 nan 8.210 nan 0.000 0.455 107 I N 6.975 127.375 120.570 -0.283 0.000 2.389 107 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 107 I C -0.599 175.301 176.117 -0.363 0.000 0.999 107 I CA -0.592 60.411 61.300 -0.495 0.000 1.129 107 I CB 1.361 38.879 38.000 -0.804 0.000 1.288 107 I HN 0.268 nan 8.210 nan 0.000 0.444 108 L N 6.482 127.512 121.223 -0.321 0.000 2.265 108 L HA 0.429 4.769 4.340 -0.001 0.000 0.288 108 L C -0.276 176.498 176.870 -0.160 0.000 1.058 108 L CA -0.737 53.979 54.840 -0.207 0.000 0.809 108 L CB 1.020 42.997 42.059 -0.136 0.000 1.179 108 L HN 0.418 nan 8.230 nan 0.000 0.429 109 I N 5.596 126.108 120.570 -0.096 0.000 2.291 109 I HA 0.317 4.487 4.170 -0.001 0.000 0.292 109 I C 0.087 176.223 176.117 0.032 0.000 1.064 109 I CA -0.041 61.215 61.300 -0.072 0.000 1.269 109 I CB 0.588 38.519 38.000 -0.114 0.000 1.418 109 I HN 0.482 nan 8.210 nan 0.000 0.485 110 L N 4.649 125.937 121.223 0.108 0.000 2.334 110 L HA 0.408 4.747 4.340 -0.001 0.000 0.273 110 L C 0.794 177.841 176.870 0.296 0.000 1.013 110 L CA -0.853 54.085 54.840 0.164 0.000 0.816 110 L CB 1.637 43.767 42.059 0.119 0.000 1.278 110 L HN 0.533 nan 8.230 nan 0.000 0.431 111 E N 1.241 121.597 120.200 0.260 0.000 2.708 111 E HA -0.195 4.154 4.350 -0.001 0.000 0.260 111 E C -1.403 175.318 176.600 0.202 0.000 0.937 111 E CA 0.181 56.718 56.400 0.229 0.000 0.953 111 E CB 0.410 30.190 29.700 0.133 0.000 0.915 111 E HN 0.372 nan 8.360 nan 0.000 0.487 112 Y N 3.433 123.742 120.300 0.016 0.000 2.365 112 Y HA 0.377 4.927 4.550 -0.001 0.000 0.340 112 Y C -0.339 175.552 175.900 -0.014 0.000 1.016 112 Y CA -0.596 57.500 58.100 -0.007 0.000 1.196 112 Y CB 0.932 39.348 38.460 -0.074 0.000 1.167 112 Y HN 0.520 nan 8.280 nan 0.000 0.509 113 A N 5.632 128.197 122.820 -0.425 0.000 2.478 113 A HA 0.585 4.904 4.320 -0.001 0.000 0.327 113 A C 0.916 178.115 177.584 -0.643 0.000 1.431 113 A CA 0.040 51.843 52.037 -0.390 0.000 1.014 113 A CB -0.340 18.532 19.000 -0.214 0.000 1.143 113 A HN 1.049 nan 8.150 nan 0.000 0.532 114 A N 2.078 124.584 122.820 -0.524 0.000 2.168 114 A HA 0.239 4.559 4.320 -0.001 0.000 0.215 114 A C 1.846 179.321 177.584 -0.181 0.000 1.152 114 A CA 1.404 53.222 52.037 -0.365 0.000 0.716 114 A CB -0.216 18.794 19.000 0.018 0.000 0.794 114 A HN 1.060 nan 8.150 nan 0.000 0.465 115 G N -1.261 107.431 108.800 -0.179 0.000 2.813 115 G HA2 0.400 4.359 3.960 -0.001 0.000 0.209 115 G HA3 0.400 4.359 3.960 -0.001 0.000 0.209 115 G C 1.078 175.903 174.900 -0.126 0.000 1.150 115 G CA 0.598 45.612 45.100 -0.144 0.000 0.785 115 G HN 1.455 nan 8.290 nan 0.000 0.535 116 G N 0.191 108.910 108.800 -0.136 0.000 2.569 116 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.259 116 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.259 116 G C -0.256 174.613 174.900 -0.052 0.000 1.263 116 G CA -0.055 44.996 45.100 -0.082 0.000 0.928 116 G HN 0.521 nan 8.290 nan 0.000 0.572 117 E N 0.042 120.241 120.200 -0.002 0.000 2.277 117 E HA 0.446 4.796 4.350 -0.001 0.000 0.274 117 E C 1.721 178.344 176.600 0.038 0.000 1.022 117 E CA 0.017 56.438 56.400 0.035 0.000 0.853 117 E CB 1.195 30.959 29.700 0.107 0.000 1.086 117 E HN 0.689 nan 8.360 nan 0.000 0.397 118 I N -0.461 120.133 120.570 0.041 0.000 2.614 118 I HA -0.124 4.046 4.170 -0.001 0.000 0.258 118 I C 1.870 178.037 176.117 0.084 0.000 1.189 118 I CA 0.734 62.054 61.300 0.034 0.000 1.462 118 I CB -0.243 37.772 38.000 0.025 0.000 1.092 118 I HN 0.458 nan 8.210 nan 0.000 0.442 119 F N 2.547 122.490 119.950 -0.010 0.000 2.154 119 F HA -0.244 4.283 4.527 -0.001 0.000 0.301 119 F C 2.420 178.234 175.800 0.024 0.000 1.087 119 F CA 1.793 59.803 58.000 0.015 0.000 1.274 119 F CB -0.553 38.453 39.000 0.010 0.000 1.009 119 F HN 0.121 nan 8.300 nan 0.000 0.485 120 S N 0.740 116.390 115.700 -0.082 0.000 2.400 120 S HA -0.170 4.300 4.470 -0.001 0.000 0.232 120 S C 1.965 176.459 174.600 -0.176 0.000 1.025 120 S CA 1.487 59.586 58.200 -0.169 0.000 0.993 120 S CB -0.579 62.585 63.200 -0.060 0.000 0.808 120 S HN 0.445 nan 8.310 nan 0.000 0.478 121 L N 0.370 121.527 121.223 -0.109 0.000 2.552 121 L HA 0.047 4.386 4.340 -0.001 0.000 0.227 121 L C 1.480 178.337 176.870 -0.023 0.000 1.146 121 L CA 0.204 55.005 54.840 -0.065 0.000 0.858 121 L CB -0.525 41.515 42.059 -0.031 0.000 0.969 121 L HN 0.397 nan 8.230 nan 0.000 0.451 122 C N -0.385 118.855 119.300 -0.100 0.000 2.696 122 C HA 0.225 4.684 4.460 -0.001 0.000 0.264 122 C C 1.219 176.164 174.990 -0.074 0.000 1.288 122 C CA -0.705 58.299 59.018 -0.024 0.000 1.717 122 C CB -0.837 26.880 27.740 -0.037 0.000 1.893 122 C HN 0.216 nan 8.230 nan 0.000 0.577 123 L N 2.112 123.195 121.223 -0.234 0.000 2.331 123 L HA 0.248 4.587 4.340 -0.001 0.000 0.278 123 L C -1.205 175.560 176.870 -0.176 0.000 1.106 123 L CA -1.384 53.329 54.840 -0.211 0.000 0.824 123 L CB 0.231 42.131 42.059 -0.265 0.000 1.142 123 L HN -0.095 nan 8.230 nan 0.000 0.443 124 P HA -0.236 nan 4.420 nan 0.000 0.218 124 P C 1.506 178.686 177.300 -0.199 0.000 1.146 124 P CA 1.673 64.646 63.100 -0.212 0.000 0.820 124 P CB 0.133 31.769 31.700 -0.106 0.000 0.778 125 E N -0.205 119.911 120.200 -0.139 0.000 2.055 125 E HA -0.205 4.144 4.350 -0.001 0.000 0.209 125 E C 1.728 178.260 176.600 -0.114 0.000 1.036 125 E CA 2.366 58.702 56.400 -0.106 0.000 0.849 125 E CB -1.793 27.858 29.700 -0.082 0.000 0.767 125 E HN 0.327 nan 8.360 nan 0.000 0.461 126 L N -1.023 120.122 121.223 -0.131 0.000 3.048 126 L HA 0.890 5.229 4.340 -0.001 0.000 0.234 126 L C 1.678 178.471 176.870 -0.129 0.000 1.318 126 L CA 0.806 55.590 54.840 -0.095 0.000 1.109 126 L CB -0.450 41.570 42.059 -0.065 0.000 1.480 126 L HN 0.897 nan 8.230 nan 0.000 0.495 127 A N -2.364 120.332 122.820 -0.208 0.000 2.498 127 A HA 0.349 4.669 4.320 -0.001 0.000 0.238 127 A C 1.562 179.041 177.584 -0.175 0.000 1.225 127 A CA 0.872 52.722 52.037 -0.312 0.000 0.978 127 A CB 0.519 18.935 19.000 -0.973 0.000 1.142 127 A HN 0.425 nan 8.150 nan 0.000 0.552 128 E N -1.702 118.430 120.200 -0.115 0.000 2.489 128 E HA 0.200 4.549 4.350 -0.001 0.000 0.193 128 E C 1.348 177.935 176.600 -0.021 0.000 1.057 128 E CA 0.865 57.231 56.400 -0.055 0.000 0.866 128 E CB 0.408 30.077 29.700 -0.052 0.000 0.916 128 E HN 0.830 nan 8.360 nan 0.000 0.500 129 M N -0.320 119.273 119.600 -0.013 0.000 2.560 129 M HA 0.447 4.927 4.480 -0.001 0.000 0.297 129 M C 0.378 176.688 176.300 0.017 0.000 1.201 129 M CA 0.202 55.514 55.300 0.019 0.000 0.973 129 M CB 0.262 32.897 32.600 0.058 0.000 1.401 129 M HN 0.064 nan 8.290 nan 0.000 0.497 130 V N 1.912 121.835 119.914 0.014 0.000 2.439 130 V HA 0.386 4.505 4.120 -0.001 0.000 0.277 130 V C 0.580 176.691 176.094 0.028 0.000 1.008 130 V CA -0.838 61.474 62.300 0.021 0.000 0.846 130 V CB 0.744 32.589 31.823 0.037 0.000 1.031 130 V HN 0.752 nan 8.190 nan 0.000 0.441 131 S N 2.256 117.965 115.700 0.014 0.000 2.606 131 S HA 0.189 4.659 4.470 -0.001 0.000 0.257 131 S C 1.172 175.780 174.600 0.013 0.000 1.327 131 S CA 0.395 58.603 58.200 0.013 0.000 0.984 131 S CB 1.261 64.464 63.200 0.005 0.000 0.941 131 S HN 0.808 nan 8.310 nan 0.000 0.576 132 E N 0.846 121.058 120.200 0.020 0.000 2.072 132 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 132 E C 1.468 178.059 176.600 -0.014 0.000 0.985 132 E CA 1.245 57.668 56.400 0.037 0.000 0.801 132 E CB -0.306 29.434 29.700 0.067 0.000 0.750 132 E HN 0.660 nan 8.360 nan 0.000 0.452 133 N N 1.294 119.977 118.700 -0.028 0.000 2.137 133 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 133 N C 1.172 176.629 175.510 -0.089 0.000 1.017 133 N CA 1.541 54.554 53.050 -0.062 0.000 0.859 133 N CB -0.281 38.188 38.487 -0.030 0.000 1.002 133 N HN 0.315 nan 8.380 nan 0.000 0.428 134 D N -0.170 120.194 120.400 -0.061 0.000 2.137 134 D HA -0.012 4.627 4.640 -0.001 0.000 0.202 134 D C 2.109 178.355 176.300 -0.089 0.000 0.970 134 D CA 0.426 54.386 54.000 -0.067 0.000 0.837 134 D CB -0.357 40.419 40.800 -0.041 0.000 0.981 134 D HN -0.004 nan 8.370 nan 0.000 0.475 135 V N 1.558 121.431 119.914 -0.068 0.000 2.287 135 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 135 V C 2.559 178.515 176.094 -0.230 0.000 1.053 135 V CA 1.210 63.470 62.300 -0.067 0.000 1.027 135 V CB -0.402 31.449 31.823 0.047 0.000 0.646 135 V HN 0.164 nan 8.190 nan 0.000 0.447 136 I N -0.410 119.937 120.570 -0.372 0.000 2.179 136 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 136 I C 2.754 178.607 176.117 -0.439 0.000 1.088 136 I CA 1.930 62.812 61.300 -0.697 0.000 1.357 136 I CB -0.384 37.208 38.000 -0.681 0.000 1.051 136 I HN 0.218 nan 8.210 nan 0.000 0.409 137 R N 1.163 121.504 120.500 -0.266 0.000 2.075 137 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 137 R C 2.320 178.528 176.300 -0.153 0.000 1.126 137 R CA 1.310 57.299 56.100 -0.186 0.000 0.963 137 R CB -0.153 30.069 30.300 -0.131 0.000 0.858 137 R HN 0.300 nan 8.270 nan 0.000 0.435 138 L N 0.476 121.618 121.223 -0.135 0.000 2.046 138 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 138 L C 2.381 179.198 176.870 -0.088 0.000 1.077 138 L CA 0.780 55.565 54.840 -0.092 0.000 0.747 138 L CB -0.421 41.599 42.059 -0.065 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 I N 0.306 120.795 120.570 -0.135 0.000 2.226 139 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 139 I C 2.558 178.615 176.117 -0.100 0.000 1.100 139 I CA 1.470 62.702 61.300 -0.112 0.000 1.374 139 I CB -0.961 36.905 38.000 -0.223 0.000 1.057 139 I HN 0.326 nan 8.210 nan 0.000 0.413 140 K N 0.761 121.060 120.400 -0.168 0.000 2.063 140 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 140 K C 2.126 178.698 176.600 -0.046 0.000 1.048 140 K CA 1.546 57.769 56.287 -0.107 0.000 0.928 140 K CB 0.026 32.440 32.500 -0.143 0.000 0.713 140 K HN 0.389 nan 8.250 nan 0.000 0.442 141 Q N 0.138 119.906 119.800 -0.053 0.000 2.079 141 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 141 Q C 2.202 178.202 176.000 0.000 0.000 0.974 141 Q CA 1.402 57.189 55.803 -0.026 0.000 0.840 141 Q CB -0.055 28.660 28.738 -0.039 0.000 0.898 141 Q HN 0.394 nan 8.270 nan 0.000 0.430 142 I N 0.723 121.293 120.570 -0.000 0.000 2.208 142 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 142 I C 2.140 178.285 176.117 0.047 0.000 1.097 142 I CA 1.162 62.472 61.300 0.018 0.000 1.363 142 I CB -0.245 37.768 38.000 0.021 0.000 1.051 142 I HN 0.200 nan 8.210 nan 0.000 0.413 143 L N 0.264 121.528 121.223 0.068 0.000 2.201 143 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 143 L C 2.380 179.321 176.870 0.118 0.000 1.105 143 L CA 1.267 56.170 54.840 0.104 0.000 0.775 143 L CB -0.479 41.659 42.059 0.133 0.000 0.913 143 L HN 0.263 nan 8.230 nan 0.000 0.440 144 E N -0.272 119.984 120.200 0.094 0.000 2.152 144 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 144 E C 2.234 178.948 176.600 0.190 0.000 0.983 144 E CA 0.911 57.393 56.400 0.137 0.000 0.818 144 E CB -0.189 29.556 29.700 0.076 0.000 0.758 144 E HN 0.536 nan 8.360 nan 0.000 0.467 145 G N 0.683 109.555 108.800 0.121 0.000 2.396 145 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.214 145 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.214 145 G C 1.711 176.701 174.900 0.150 0.000 1.166 145 G CA 0.237 45.411 45.100 0.124 0.000 0.793 145 G HN 0.095 nan 8.290 nan 0.000 0.533 146 V N 0.073 120.025 119.914 0.065 0.000 2.548 146 V HA -0.143 3.977 4.120 -0.001 0.000 0.249 146 V C 2.250 178.226 176.094 -0.197 0.000 1.055 146 V CA 1.507 63.745 62.300 -0.105 0.000 1.065 146 V CB -0.639 31.085 31.823 -0.165 0.000 0.681 146 V HN 0.488 nan 8.190 nan 0.000 0.462 147 Y N 0.357 120.609 120.300 -0.080 0.000 2.128 147 Y HA -0.352 4.197 4.550 -0.002 0.000 0.284 147 Y C 2.435 178.381 175.900 0.076 0.000 1.154 147 Y CA 2.104 60.205 58.100 0.002 0.000 1.149 147 Y CB -0.625 37.875 38.460 0.066 0.000 0.976 147 Y HN 0.385 nan 8.280 nan 0.000 0.505 148 Y N 0.087 120.354 120.300 -0.056 0.000 2.181 148 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 148 Y C 2.063 177.907 175.900 -0.093 0.000 1.146 148 Y CA 1.981 60.013 58.100 -0.114 0.000 1.164 148 Y CB -0.464 38.014 38.460 0.030 0.000 0.982 148 Y HN 0.176 nan 8.280 nan 0.000 0.515 149 L N -0.715 120.591 121.223 0.138 0.000 2.017 149 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 149 L C 2.428 179.367 176.870 0.114 0.000 1.073 149 L CA 1.882 56.811 54.840 0.148 0.000 0.745 149 L CB -0.822 41.410 42.059 0.288 0.000 0.894 149 L HN 0.372 nan 8.230 nan 0.000 0.432 150 H N -1.143 117.908 119.070 -0.031 0.000 2.389 150 H HA -0.133 4.423 4.556 0.001 0.000 0.299 150 H C 2.232 177.466 175.328 -0.155 0.000 1.081 150 H CA 0.428 56.445 56.048 -0.052 0.000 1.345 150 H CB 0.238 30.002 29.762 0.003 0.000 1.393 150 H HN 0.328 nan 8.280 nan 0.000 0.520 151 Q N 0.573 120.250 119.800 -0.205 0.000 2.297 151 Q HA -0.087 4.252 4.340 -0.001 0.000 0.208 151 Q C 1.084 176.943 176.000 -0.236 0.000 0.981 151 Q CA 0.835 56.452 55.803 -0.310 0.000 0.876 151 Q CB -0.069 28.335 28.738 -0.557 0.000 0.921 151 Q HN 0.577 nan 8.270 nan 0.000 0.446 152 N N 0.718 119.278 118.700 -0.234 0.000 2.230 152 N HA 0.005 4.745 4.740 -0.001 0.000 0.202 152 N C -0.463 175.005 175.510 -0.069 0.000 1.119 152 N CA -0.042 52.900 53.050 -0.181 0.000 0.851 152 N CB 0.430 38.761 38.487 -0.260 0.000 0.990 152 N HN 0.173 nan 8.380 nan 0.000 0.497 153 N N 0.563 119.244 118.700 -0.032 0.000 2.776 153 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 153 N C -0.762 174.774 175.510 0.043 0.000 1.111 153 N CA 0.681 53.730 53.050 -0.001 0.000 0.711 153 N CB -1.538 36.943 38.487 -0.010 0.000 1.065 153 N HN 0.372 nan 8.380 nan 0.000 0.556 154 I N 0.766 121.394 120.570 0.097 0.000 2.378 154 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 154 I C 0.498 176.762 176.117 0.245 0.000 0.992 154 I CA -1.091 60.309 61.300 0.166 0.000 1.154 154 I CB 1.838 39.958 38.000 0.200 0.000 1.315 154 I HN -0.080 nan 8.210 nan 0.000 0.448 155 V N 3.283 123.311 119.914 0.190 0.000 2.370 155 V HA 0.335 4.454 4.120 -0.001 0.000 0.283 155 V C 0.945 177.182 176.094 0.237 0.000 1.023 155 V CA -0.405 62.017 62.300 0.202 0.000 0.857 155 V CB 1.254 33.114 31.823 0.061 0.000 0.985 155 V HN 0.805 nan 8.190 nan 0.000 0.443 156 H N 4.819 123.999 119.070 0.183 0.000 2.299 156 H HA -0.009 4.546 4.556 -0.002 0.000 0.302 156 H C 1.405 176.749 175.328 0.026 0.000 1.078 156 H CA 2.517 58.600 56.048 0.058 0.000 1.323 156 H CB 0.196 29.926 29.762 -0.054 0.000 1.381 156 H HN 0.792 nan 8.280 nan 0.000 0.498 157 L N 0.068 121.430 121.223 0.233 0.000 4.937 157 L HA -0.242 4.098 4.340 -0.001 0.000 0.422 157 L C -0.249 176.721 176.870 0.166 0.000 1.059 157 L CA 1.049 55.979 54.840 0.150 0.000 1.111 157 L CB -1.117 40.981 42.059 0.065 0.000 2.033 157 L HN 0.351 nan 8.230 nan 0.000 0.708 158 D N -0.125 120.481 120.400 0.343 0.000 2.881 158 D HA 0.242 4.881 4.640 -0.001 0.000 0.325 158 D C 0.359 176.764 176.300 0.175 0.000 1.621 158 D CA -0.209 53.922 54.000 0.217 0.000 0.785 158 D CB 0.302 41.163 40.800 0.101 0.000 1.233 158 D HN 0.198 nan 8.370 nan 0.000 0.447 159 L N 2.100 123.356 121.223 0.056 0.000 2.511 159 L HA 0.149 4.488 4.340 -0.001 0.000 0.239 159 L C 0.754 177.543 176.870 -0.135 0.000 1.400 159 L CA 0.036 54.764 54.840 -0.188 0.000 1.226 159 L CB -0.616 41.331 42.059 -0.188 0.000 1.475 159 L HN -0.084 nan 8.230 nan 0.000 0.428 160 K N 0.279 120.540 120.400 -0.232 0.000 2.202 160 K HA 0.243 4.562 4.320 -0.001 0.000 0.264 160 K C -1.682 174.735 176.600 -0.305 0.000 1.010 160 K CA -1.557 54.428 56.287 -0.503 0.000 0.940 160 K CB 0.334 32.293 32.500 -0.902 0.000 0.983 160 K HN -0.112 nan 8.250 nan 0.000 0.475 161 P HA -0.187 nan 4.420 nan 0.000 0.221 161 P C 0.547 177.832 177.300 -0.026 0.000 1.145 161 P CA 1.318 64.400 63.100 -0.030 0.000 0.795 161 P CB 0.209 32.009 31.700 0.167 0.000 0.775 162 Q N -0.340 119.361 119.800 -0.167 0.000 2.364 162 Q HA -0.055 4.284 4.340 -0.001 0.000 0.209 162 Q C 1.169 177.121 176.000 -0.080 0.000 0.977 162 Q CA 0.977 56.706 55.803 -0.124 0.000 0.885 162 Q CB -0.670 27.924 28.738 -0.241 0.000 0.941 162 Q HN 0.274 nan 8.270 nan 0.000 0.464 163 N N -0.423 118.215 118.700 -0.104 0.000 2.273 163 N HA 0.220 4.959 4.740 -0.001 0.000 0.231 163 N C -0.845 174.614 175.510 -0.086 0.000 1.134 163 N CA 0.142 53.147 53.050 -0.075 0.000 0.856 163 N CB 0.896 39.343 38.487 -0.067 0.000 1.068 163 N HN 0.187 nan 8.380 nan 0.000 0.510 164 I N 1.424 121.955 120.570 -0.065 0.000 2.439 164 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 164 I C -0.237 175.863 176.117 -0.028 0.000 1.021 164 I CA -0.527 60.742 61.300 -0.052 0.000 1.091 164 I CB 1.682 39.649 38.000 -0.055 0.000 1.242 164 I HN -0.299 nan 8.210 nan 0.000 0.439 165 L N 6.038 127.243 121.223 -0.029 0.000 2.376 165 L HA 0.628 4.968 4.340 -0.001 0.000 0.267 165 L C -0.557 176.280 176.870 -0.055 0.000 1.035 165 L CA -1.015 53.799 54.840 -0.044 0.000 0.800 165 L CB 1.409 43.435 42.059 -0.056 0.000 1.290 165 L HN 0.398 nan 8.230 nan 0.000 0.462 166 L N -0.342 120.834 121.223 -0.079 0.000 2.365 166 L HA 0.276 4.616 4.340 -0.001 0.000 0.273 166 L C 0.980 177.786 176.870 -0.106 0.000 1.000 166 L CA -0.311 54.477 54.840 -0.087 0.000 0.819 166 L CB 2.117 44.118 42.059 -0.097 0.000 1.284 166 L HN 0.754 nan 8.230 nan 0.000 0.418 167 S N -0.035 115.613 115.700 -0.087 0.000 2.481 167 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 167 S C 0.599 175.147 174.600 -0.086 0.000 0.996 167 S CA 0.531 58.680 58.200 -0.084 0.000 0.942 167 S CB 0.052 63.219 63.200 -0.055 0.000 0.768 167 S HN 0.626 nan 8.310 nan 0.000 0.520 168 S N -0.449 115.195 115.700 -0.094 0.000 2.597 168 S HA 0.488 4.958 4.470 -0.001 0.000 0.274 168 S C -0.193 174.316 174.600 -0.152 0.000 1.132 168 S CA -0.379 57.763 58.200 -0.096 0.000 0.835 168 S CB 0.656 63.821 63.200 -0.058 0.000 1.092 168 S HN 0.596 nan 8.310 nan 0.000 0.457 169 I N -0.641 119.790 120.570 -0.231 0.000 4.403 169 I HA 0.528 4.697 4.170 -0.001 0.000 0.331 169 I C -0.992 174.711 176.117 -0.689 0.000 1.327 169 I CA -0.213 60.814 61.300 -0.455 0.000 1.175 169 I CB 0.404 38.046 38.000 -0.598 0.000 1.165 169 I HN 0.442 nan 8.210 nan 0.000 0.413 170 Y N 5.077 125.369 120.300 -0.013 0.000 2.863 170 Y HA 0.603 5.153 4.550 -0.001 0.000 0.348 170 Y C -2.102 173.792 175.900 -0.011 0.000 1.028 170 Y CA -2.973 55.120 58.100 -0.012 0.000 1.213 170 Y CB -0.149 38.306 38.460 -0.009 0.000 1.120 170 Y HN 0.140 nan 8.280 nan 0.000 0.598 171 P HA 0.291 nan 4.420 nan 0.000 0.282 171 P C -0.758 176.508 177.300 -0.056 0.000 1.287 171 P CA -0.796 62.328 63.100 0.040 0.000 0.792 171 P CB 1.505 33.223 31.700 0.031 0.000 1.163 172 L N 0.185 121.365 121.223 -0.071 0.000 2.462 172 L HA 0.370 4.709 4.340 -0.001 0.000 0.272 172 L C 0.981 177.806 176.870 -0.074 0.000 1.166 172 L CA 0.900 55.680 54.840 -0.099 0.000 0.880 172 L CB 0.012 42.021 42.059 -0.083 0.000 1.142 172 L HN 0.693 nan 8.230 nan 0.000 0.473 173 G N 3.028 111.780 108.800 -0.081 0.000 2.940 173 G HA2 0.318 4.277 3.960 -0.001 0.000 0.164 173 G HA3 0.318 4.277 3.960 -0.001 0.000 0.164 173 G C -0.957 173.906 174.900 -0.062 0.000 1.326 173 G CA -0.488 44.573 45.100 -0.064 0.000 1.020 173 G HN 0.531 nan 8.290 nan 0.000 0.586 174 D N -0.223 120.144 120.400 -0.056 0.000 2.272 174 D HA 0.436 5.075 4.640 -0.001 0.000 0.247 174 D C -0.013 176.258 176.300 -0.047 0.000 0.990 174 D CA -0.229 53.741 54.000 -0.050 0.000 0.931 174 D CB 2.220 42.995 40.800 -0.042 0.000 1.195 174 D HN 0.414 nan 8.370 nan 0.000 0.477 175 I N -1.766 118.780 120.570 -0.040 0.000 2.472 175 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 175 I C -0.471 175.634 176.117 -0.021 0.000 1.016 175 I CA -0.130 61.149 61.300 -0.034 0.000 1.348 175 I CB 0.717 38.699 38.000 -0.030 0.000 1.417 175 I HN -0.139 nan 8.210 nan 0.000 0.521 176 K N 7.482 127.874 120.400 -0.015 0.000 2.535 176 K HA 0.511 4.830 4.320 -0.001 0.000 0.253 176 K C -0.852 175.765 176.600 0.029 0.000 0.953 176 K CA -0.373 55.921 56.287 0.011 0.000 0.863 176 K CB 1.714 34.217 32.500 0.005 0.000 1.111 176 K HN 0.709 nan 8.250 nan 0.000 0.431 177 I N 3.285 123.893 120.570 0.064 0.000 2.496 177 I HA 0.097 4.266 4.170 -0.001 0.000 0.285 177 I C 0.792 177.017 176.117 0.180 0.000 1.080 177 I CA -0.508 60.826 61.300 0.057 0.000 1.404 177 I CB 0.719 38.758 38.000 0.063 0.000 1.403 177 I HN 0.272 nan 8.210 nan 0.000 0.539 178 V N 1.814 121.787 119.914 0.098 0.000 3.155 178 V HA 0.592 4.711 4.120 -0.001 0.000 0.313 178 V C -0.328 175.839 176.094 0.122 0.000 1.162 178 V CA -0.850 61.555 62.300 0.175 0.000 1.048 178 V CB 1.758 33.646 31.823 0.108 0.000 1.092 178 V HN 0.817 nan 8.190 nan 0.000 0.447 179 D N -0.039 120.455 120.400 0.156 0.000 3.620 179 D HA -0.206 4.433 4.640 -0.001 0.000 0.237 179 D C -0.296 175.904 176.300 -0.166 0.000 1.111 179 D CA 0.802 54.841 54.000 0.066 0.000 1.070 179 D CB -0.852 39.971 40.800 0.037 0.000 0.891 179 D HN 0.681 nan 8.370 nan 0.000 0.412 180 F N 0.014 119.931 119.950 -0.055 0.000 2.664 180 F HA 0.259 4.785 4.527 -0.002 0.000 0.301 180 F C 2.333 178.075 175.800 -0.097 0.000 1.126 180 F CA 0.274 58.174 58.000 -0.167 0.000 1.373 180 F CB 0.470 39.434 39.000 -0.059 0.000 1.042 180 F HN 0.373 nan 8.300 nan 0.000 0.535 181 G N 0.108 108.929 108.800 0.034 0.000 2.450 181 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 181 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 181 G C 1.607 176.527 174.900 0.033 0.000 1.130 181 G CA 0.716 45.851 45.100 0.058 0.000 0.760 181 G HN 0.133 nan 8.290 nan 0.000 0.557 182 M N 1.023 120.597 119.600 -0.043 0.000 2.510 182 M HA 0.214 4.694 4.480 -0.001 0.000 0.256 182 M C 1.218 177.509 176.300 -0.014 0.000 1.132 182 M CA -0.333 54.947 55.300 -0.033 0.000 1.105 182 M CB -0.678 31.895 32.600 -0.046 0.000 1.375 182 M HN -0.049 nan 8.290 nan 0.000 0.477 183 S N 2.418 118.109 115.700 -0.015 0.000 2.952 183 S HA -0.067 4.402 4.470 -0.001 0.000 0.351 183 S C 0.537 175.238 174.600 0.167 0.000 1.211 183 S CA 0.794 59.068 58.200 0.123 0.000 1.002 183 S CB 0.239 63.608 63.200 0.281 0.000 0.702 183 S HN 0.366 nan 8.310 nan 0.000 0.495 184 R N 1.318 121.901 120.500 0.139 0.000 2.831 184 R HA 0.417 4.756 4.340 -0.001 0.000 0.266 184 R C -0.949 175.417 176.300 0.110 0.000 1.051 184 R CA -1.244 54.921 56.100 0.107 0.000 0.943 184 R CB 0.771 31.090 30.300 0.032 0.000 1.228 184 R HN 0.321 nan 8.270 nan 0.000 0.467 185 K N 1.083 121.533 120.400 0.082 0.000 2.219 185 K HA 0.243 4.562 4.320 -0.001 0.000 0.258 185 K C 0.844 177.457 176.600 0.021 0.000 1.008 185 K CA -0.147 56.172 56.287 0.052 0.000 0.928 185 K CB 0.475 33.001 32.500 0.044 0.000 0.983 185 K HN 0.426 nan 8.250 nan 0.000 0.484 197 G N -0.026 108.822 108.800 0.080 0.000 3.182 197 G HA2 0.623 4.582 3.960 -0.001 0.000 0.167 197 G HA3 0.623 4.582 3.960 -0.001 0.000 0.167 197 G C 0.274 175.237 174.900 0.105 0.000 1.537 197 G CA 0.516 45.669 45.100 0.088 0.000 1.046 197 G HN 0.921 nan 8.290 nan 0.000 0.580 198 T N 2.655 117.286 114.554 0.129 0.000 2.769 198 T HA 0.294 4.644 4.350 -0.001 0.000 0.293 198 T C -1.604 173.174 174.700 0.130 0.000 0.931 198 T CA -0.683 61.503 62.100 0.144 0.000 1.139 198 T CB 1.699 70.721 68.868 0.256 0.000 0.881 198 T HN 0.087 nan 8.240 nan 0.000 0.532 199 P HA -0.199 nan 4.420 nan 0.000 0.216 199 P C 1.606 178.878 177.300 -0.048 0.000 1.154 199 P CA 1.042 64.138 63.100 -0.006 0.000 0.865 199 P CB 0.136 31.666 31.700 -0.284 0.000 0.789 200 E N -1.581 118.521 120.200 -0.164 0.000 2.274 200 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 200 E C 0.798 177.244 176.600 -0.257 0.000 0.996 200 E CA 0.998 57.247 56.400 -0.252 0.000 0.840 200 E CB -0.771 28.688 29.700 -0.402 0.000 0.772 200 E HN 0.328 nan 8.360 nan 0.000 0.491 201 Y N 1.122 121.497 120.300 0.125 0.000 2.457 201 Y HA 0.309 4.858 4.550 -0.002 0.000 0.263 201 Y C 0.689 176.701 175.900 0.186 0.000 1.164 201 Y CA -0.207 57.999 58.100 0.176 0.000 1.274 201 Y CB 0.345 38.876 38.460 0.119 0.000 1.097 201 Y HN -0.078 nan 8.280 nan 0.000 0.523 202 L N 1.037 122.377 121.223 0.194 0.000 2.313 202 L HA 0.438 4.777 4.340 -0.001 0.000 0.282 202 L C 0.709 177.481 176.870 -0.162 0.000 1.092 202 L CA -0.832 54.037 54.840 0.049 0.000 0.831 202 L CB 0.591 42.664 42.059 0.023 0.000 1.159 202 L HN 0.102 nan 8.230 nan 0.000 0.442 203 A N 6.320 128.904 122.820 -0.394 0.000 2.448 203 A HA 0.278 4.598 4.320 -0.001 0.000 0.239 203 A C -1.447 175.647 177.584 -0.816 0.000 1.080 203 A CA -0.967 50.404 52.037 -1.109 0.000 0.779 203 A CB -0.107 18.388 19.000 -0.842 0.000 1.026 203 A HN 0.617 nan 8.150 nan 0.000 0.499 204 P HA -0.181 nan 4.420 nan 0.000 0.217 204 P C 1.205 178.263 177.300 -0.403 0.000 1.150 204 P CA 1.574 64.319 63.100 -0.592 0.000 0.832 204 P CB -0.006 31.363 31.700 -0.551 0.000 0.787 205 E N 0.536 120.510 120.200 -0.377 0.000 2.153 205 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 205 E C 2.023 178.479 176.600 -0.241 0.000 0.988 205 E CA 1.094 57.346 56.400 -0.247 0.000 0.811 205 E CB -1.288 28.301 29.700 -0.184 0.000 0.746 205 E HN 0.276 nan 8.360 nan 0.000 0.466 206 I N 1.355 121.763 120.570 -0.271 0.000 2.226 206 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 206 I C 2.657 178.534 176.117 -0.400 0.000 1.100 206 I CA 0.965 62.109 61.300 -0.259 0.000 1.374 206 I CB -0.282 37.599 38.000 -0.198 0.000 1.057 206 I HN 0.021 nan 8.210 nan 0.000 0.413 207 L N 0.195 121.172 121.223 -0.409 0.000 2.265 207 L HA -0.187 4.152 4.340 -0.001 0.000 0.215 207 L C 1.423 177.940 176.870 -0.589 0.000 1.117 207 L CA 1.147 55.682 54.840 -0.508 0.000 0.782 207 L CB -0.619 41.206 42.059 -0.389 0.000 0.914 207 L HN 0.302 nan 8.230 nan 0.000 0.441 208 N N -1.395 117.050 118.700 -0.425 0.000 2.203 208 N HA 0.039 4.779 4.740 -0.001 0.000 0.207 208 N C -0.237 175.214 175.510 -0.098 0.000 1.130 208 N CA -0.128 52.771 53.050 -0.252 0.000 0.861 208 N CB 0.179 38.578 38.487 -0.146 0.000 1.005 208 N HN 0.163 nan 8.380 nan 0.000 0.507 209 Y N -1.649 118.590 120.300 -0.101 0.000 4.798 209 Y HA -0.313 4.235 4.550 -0.004 0.000 0.237 209 Y C -0.132 175.726 175.900 -0.069 0.000 1.017 209 Y CA 0.276 58.328 58.100 -0.080 0.000 2.010 209 Y CB -2.018 36.400 38.460 -0.071 0.000 1.582 209 Y HN 0.160 nan 8.280 nan 0.000 0.621 210 D N 1.285 121.690 120.400 0.009 0.000 2.363 210 D HA 0.214 4.854 4.640 -0.001 0.000 0.240 210 D C -1.515 174.782 176.300 -0.006 0.000 1.236 210 D CA -0.933 53.065 54.000 -0.004 0.000 0.927 210 D CB 0.260 41.035 40.800 -0.041 0.000 1.150 210 D HN 0.012 nan 8.370 nan 0.000 0.458 211 P HA 0.127 nan 4.420 nan 0.000 0.272 211 P C -0.124 177.164 177.300 -0.019 0.000 1.240 211 P CA -0.514 62.581 63.100 -0.009 0.000 0.791 211 P CB 0.478 32.173 31.700 -0.010 0.000 0.978 212 I N 0.486 121.047 120.570 -0.015 0.000 2.648 212 I HA 0.163 4.332 4.170 -0.001 0.000 0.284 212 I C 0.985 177.086 176.117 -0.027 0.000 1.153 212 I CA 0.973 62.262 61.300 -0.018 0.000 1.426 212 I CB -0.283 37.714 38.000 -0.006 0.000 1.381 212 I HN 0.223 nan 8.210 nan 0.000 0.571 213 T N 2.790 117.324 114.554 -0.033 0.000 2.900 213 T HA 0.323 4.673 4.350 -0.001 0.000 0.295 213 T C 1.185 175.839 174.700 -0.076 0.000 1.044 213 T CA 0.030 62.102 62.100 -0.047 0.000 0.995 213 T CB 1.083 69.931 68.868 -0.033 0.000 1.072 213 T HN 0.808 nan 8.240 nan 0.000 0.473 214 T N 1.585 116.043 114.554 -0.161 0.000 2.778 214 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 214 T C 2.241 176.890 174.700 -0.085 0.000 1.050 214 T CA 1.533 63.414 62.100 -0.365 0.000 1.137 214 T CB -0.775 67.734 68.868 -0.599 0.000 0.860 214 T HN 0.792 nan 8.240 nan 0.000 0.468 215 A N 1.653 124.471 122.820 -0.003 0.000 2.024 215 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 215 A C 2.603 180.267 177.584 0.134 0.000 1.164 215 A CA 2.133 54.221 52.037 0.084 0.000 0.643 215 A CB -1.507 17.530 19.000 0.062 0.000 0.806 215 A HN 0.608 nan 8.150 nan 0.000 0.451 216 T N 0.224 114.830 114.554 0.088 0.000 2.746 216 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 216 T C 1.429 176.261 174.700 0.220 0.000 1.039 216 T CA 1.510 63.675 62.100 0.108 0.000 1.142 216 T CB -0.393 68.500 68.868 0.041 0.000 0.866 216 T HN 0.475 nan 8.240 nan 0.000 0.444 217 D N 0.801 121.342 120.400 0.235 0.000 2.178 217 D HA -0.023 4.616 4.640 -0.001 0.000 0.201 217 D C 2.035 178.500 176.300 0.274 0.000 0.980 217 D CA 0.784 54.951 54.000 0.279 0.000 0.842 217 D CB -0.157 40.881 40.800 0.397 0.000 0.948 217 D HN 0.265 nan 8.370 nan 0.000 0.472 218 M N -0.693 119.079 119.600 0.286 0.000 2.156 218 M HA -0.102 4.378 4.480 -0.001 0.000 0.264 218 M C 2.156 178.601 176.300 0.242 0.000 1.067 218 M CA 0.658 56.101 55.300 0.237 0.000 1.131 218 M CB -1.266 31.457 32.600 0.207 0.000 1.368 218 M HN 0.302 nan 8.290 nan 0.000 0.416 219 W N 2.393 123.751 121.300 0.097 0.000 2.317 219 W HA -0.297 4.364 4.660 0.001 0.000 0.318 219 W C 1.474 178.078 176.519 0.142 0.000 1.227 219 W CA 2.102 59.509 57.345 0.103 0.000 1.269 219 W CB -0.860 28.642 29.460 0.069 0.000 1.155 219 W HN 0.354 nan 8.180 nan 0.000 0.484 220 N N 0.324 119.254 118.700 0.383 0.000 2.289 220 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 220 N C 1.802 177.407 175.510 0.158 0.000 1.016 220 N CA 1.935 55.141 53.050 0.261 0.000 0.872 220 N CB -0.467 38.178 38.487 0.263 0.000 0.973 220 N HN 0.145 nan 8.380 nan 0.000 0.433 221 I N 0.047 120.714 120.570 0.162 0.000 2.394 221 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 221 I C 2.422 178.666 176.117 0.211 0.000 1.136 221 I CA 0.747 62.157 61.300 0.183 0.000 1.425 221 I CB -0.513 37.616 38.000 0.215 0.000 1.079 221 I HN 0.222 nan 8.210 nan 0.000 0.425 222 G N 1.382 110.249 108.800 0.113 0.000 2.440 222 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 222 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 222 G C 1.681 176.628 174.900 0.078 0.000 1.154 222 G CA 0.642 45.784 45.100 0.070 0.000 0.767 222 G HN 0.313 nan 8.290 nan 0.000 0.552 223 I N 0.343 120.919 120.570 0.010 0.000 2.315 223 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 223 I C 2.616 178.841 176.117 0.179 0.000 1.117 223 I CA 0.704 62.046 61.300 0.070 0.000 1.404 223 I CB -0.170 37.917 38.000 0.144 0.000 1.071 223 I HN 0.152 nan 8.210 nan 0.000 0.419 224 I N 0.781 121.456 120.570 0.175 0.000 2.252 224 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 224 I C 2.807 179.019 176.117 0.159 0.000 1.102 224 I CA 1.343 62.742 61.300 0.166 0.000 1.385 224 I CB -0.492 37.584 38.000 0.127 0.000 1.064 224 I HN 0.151 nan 8.210 nan 0.000 0.414 225 A N 0.154 123.091 122.820 0.195 0.000 1.883 225 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 225 A C 2.341 179.984 177.584 0.099 0.000 1.186 225 A CA 1.784 53.929 52.037 0.181 0.000 0.624 225 A CB -1.217 17.954 19.000 0.285 0.000 0.822 225 A HN 0.538 nan 8.150 nan 0.000 0.444 226 Y N -0.039 120.268 120.300 0.012 0.000 2.165 226 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 226 Y C 2.395 178.225 175.900 -0.116 0.000 1.155 226 Y CA 2.294 60.361 58.100 -0.055 0.000 1.164 226 Y CB -0.209 38.218 38.460 -0.054 0.000 0.978 226 Y HN 0.291 nan 8.280 nan 0.000 0.513 227 M N -0.765 118.949 119.600 0.191 0.000 2.200 227 M HA -0.159 4.320 4.480 -0.001 0.000 0.265 227 M C 2.015 178.277 176.300 -0.063 0.000 1.066 227 M CA 1.298 56.664 55.300 0.110 0.000 1.127 227 M CB -0.242 32.482 32.600 0.206 0.000 1.379 227 M HN 0.283 nan 8.290 nan 0.000 0.420 228 L N -0.191 120.999 121.223 -0.056 0.000 2.093 228 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 228 L C 2.173 178.843 176.870 -0.334 0.000 1.085 228 L CA 1.002 55.783 54.840 -0.099 0.000 0.755 228 L CB -0.380 41.673 42.059 -0.009 0.000 0.904 228 L HN 0.326 nan 8.230 nan 0.000 0.435 229 L N -1.203 119.790 121.223 -0.384 0.000 2.249 229 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 229 L C 2.492 178.902 176.870 -0.767 0.000 1.090 229 L CA 1.363 55.903 54.840 -0.500 0.000 0.802 229 L CB -0.315 41.495 42.059 -0.416 0.000 0.947 229 L HN 0.370 nan 8.230 nan 0.000 0.453 230 T N -5.698 108.371 114.554 -0.809 0.000 3.014 230 T HA 0.020 4.370 4.350 -0.001 0.000 0.250 230 T C 0.533 174.964 174.700 -0.447 0.000 1.060 230 T CA 0.137 61.816 62.100 -0.703 0.000 1.040 230 T CB -0.145 68.224 68.868 -0.833 0.000 0.971 230 T HN 0.413 nan 8.240 nan 0.000 0.497 231 H N 1.993 120.973 119.070 -0.149 0.000 2.820 231 H HA -0.133 4.423 4.556 -0.001 0.000 0.295 231 H C -0.004 175.301 175.328 -0.038 0.000 1.187 231 H CA 0.751 56.748 56.048 -0.085 0.000 1.144 231 H CB -2.634 27.070 29.762 -0.097 0.000 1.354 231 H HN 0.779 nan 8.280 nan 0.000 0.395 232 T N -3.752 110.836 114.554 0.057 0.000 2.903 232 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 232 T C 0.012 174.824 174.700 0.186 0.000 1.093 232 T CA -0.501 61.668 62.100 0.115 0.000 1.002 232 T CB 2.369 71.300 68.868 0.105 0.000 1.127 232 T HN 0.258 nan 8.240 nan 0.000 0.488 233 S N 2.199 117.965 115.700 0.111 0.000 2.505 233 S HA 0.318 4.787 4.470 -0.001 0.000 0.276 233 S C -1.067 173.429 174.600 -0.173 0.000 1.274 233 S CA -1.404 56.809 58.200 0.021 0.000 1.053 233 S CB 0.320 63.514 63.200 -0.009 0.000 0.919 233 S HN 0.647 nan 8.310 nan 0.000 0.490 234 P HA 0.040 nan 4.420 nan 0.000 0.221 234 P C 0.301 176.993 177.300 -1.013 0.000 1.150 234 P CA 1.079 63.468 63.100 -1.185 0.000 0.800 234 P CB -0.002 30.625 31.700 -1.787 0.000 0.787 235 F N -2.007 117.789 119.950 -0.256 0.000 2.831 235 F HA 0.194 4.721 4.527 -0.000 0.000 0.334 235 F C 1.115 176.829 175.800 -0.142 0.000 1.071 235 F CA -0.487 57.414 58.000 -0.164 0.000 1.172 235 F CB -0.133 38.809 39.000 -0.097 0.000 1.054 235 F HN -0.346 nan 8.300 nan 0.000 0.572 236 V N 1.144 121.046 119.914 -0.020 0.000 2.740 236 V HA 0.564 4.684 4.120 -0.001 0.000 0.303 236 V C 0.565 176.636 176.094 -0.039 0.000 1.054 236 V CA 0.494 62.762 62.300 -0.053 0.000 1.106 236 V CB 0.597 32.377 31.823 -0.072 0.000 0.957 236 V HN 0.285 nan 8.190 nan 0.000 0.486 237 G N 3.898 112.668 108.800 -0.049 0.000 3.108 237 G HA2 0.404 4.363 3.960 -0.001 0.000 0.268 237 G HA3 0.404 4.363 3.960 -0.001 0.000 0.268 237 G C 0.295 175.172 174.900 -0.039 0.000 1.361 237 G CA -0.227 44.851 45.100 -0.036 0.000 1.047 237 G HN 0.598 nan 8.290 nan 0.000 0.540 238 E N -0.137 120.047 120.200 -0.027 0.000 2.118 238 E HA -0.056 4.293 4.350 -0.001 0.000 0.195 238 E C 0.251 176.832 176.600 -0.032 0.000 0.992 238 E CA 1.514 57.901 56.400 -0.022 0.000 0.804 238 E CB 0.000 29.692 29.700 -0.013 0.000 0.741 238 E HN 0.656 nan 8.360 nan 0.000 0.458 239 D N -1.961 118.412 120.400 -0.046 0.000 2.579 239 D HA 0.129 4.768 4.640 -0.001 0.000 0.257 239 D C 0.447 176.679 176.300 -0.113 0.000 1.176 239 D CA -0.736 53.229 54.000 -0.059 0.000 0.914 239 D CB 0.055 40.837 40.800 -0.032 0.000 1.431 239 D HN -0.386 nan 8.370 nan 0.000 0.454 240 N N -0.006 118.603 118.700 -0.153 0.000 2.149 240 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 240 N C 1.446 176.750 175.510 -0.343 0.000 1.019 240 N CA 1.312 54.155 53.050 -0.345 0.000 0.857 240 N CB -0.271 38.032 38.487 -0.306 0.000 0.997 240 N HN 0.658 nan 8.380 nan 0.000 0.426 241 Q N 0.691 120.447 119.800 -0.074 0.000 2.112 241 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 241 Q C 1.897 177.913 176.000 0.027 0.000 0.987 241 Q CA 1.722 57.558 55.803 0.055 0.000 0.858 241 Q CB -0.031 28.741 28.738 0.056 0.000 0.905 241 Q HN 0.498 nan 8.270 nan 0.000 0.420 242 E N -1.097 119.089 120.200 -0.023 0.000 2.107 242 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 242 E C 1.752 178.341 176.600 -0.018 0.000 0.982 242 E CA 1.465 57.861 56.400 -0.007 0.000 0.809 242 E CB 0.069 29.762 29.700 -0.011 0.000 0.756 242 E HN 0.327 nan 8.360 nan 0.000 0.459 243 T N 0.288 114.782 114.554 -0.100 0.000 2.665 243 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 243 T C 1.370 176.036 174.700 -0.057 0.000 1.035 243 T CA 1.722 63.748 62.100 -0.125 0.000 1.151 243 T CB -0.477 68.213 68.868 -0.298 0.000 0.862 243 T HN 0.277 nan 8.240 nan 0.000 0.438 244 Y N 1.022 121.307 120.300 -0.025 0.000 2.242 244 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 244 Y C 2.264 178.135 175.900 -0.049 0.000 1.137 244 Y CA -0.085 57.980 58.100 -0.058 0.000 1.181 244 Y CB -0.815 37.610 38.460 -0.059 0.000 0.989 244 Y HN 0.165 nan 8.280 nan 0.000 0.527 245 L N -0.256 121.050 121.223 0.138 0.000 2.131 245 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 245 L C 1.944 178.866 176.870 0.087 0.000 1.092 245 L CA 1.095 55.985 54.840 0.084 0.000 0.759 245 L CB -0.446 41.653 42.059 0.066 0.000 0.903 245 L HN 0.268 nan 8.230 nan 0.000 0.435 246 N N 0.338 119.103 118.700 0.108 0.000 2.188 246 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 246 N C 1.873 177.523 175.510 0.235 0.000 1.018 246 N CA 1.300 54.467 53.050 0.194 0.000 0.858 246 N CB -0.098 38.536 38.487 0.245 0.000 0.989 246 N HN 0.338 nan 8.380 nan 0.000 0.426 247 I N 0.901 121.489 120.570 0.030 0.000 2.193 247 I HA -0.222 3.947 4.170 -0.001 0.000 0.240 247 I C 2.383 178.438 176.117 -0.104 0.000 1.084 247 I CA 1.100 62.252 61.300 -0.247 0.000 1.365 247 I CB -0.365 37.445 38.000 -0.316 0.000 1.064 247 I HN 0.136 nan 8.210 nan 0.000 0.410 248 S N 0.403 116.068 115.700 -0.058 0.000 2.402 248 S HA -0.217 4.252 4.470 -0.001 0.000 0.229 248 S C 1.817 176.419 174.600 0.003 0.000 1.021 248 S CA 0.943 59.107 58.200 -0.061 0.000 0.974 248 S CB -0.504 62.660 63.200 -0.059 0.000 0.800 248 S HN 0.520 nan 8.310 nan 0.000 0.484 249 Q N 0.703 120.535 119.800 0.054 0.000 2.425 249 Q HA 0.289 4.628 4.340 -0.001 0.000 0.204 249 Q C -0.013 176.071 176.000 0.140 0.000 0.933 249 Q CA 0.263 56.114 55.803 0.081 0.000 0.939 249 Q CB 0.069 28.853 28.738 0.077 0.000 1.044 249 Q HN 0.403 nan 8.270 nan 0.000 0.513 250 V N 2.521 122.563 119.914 0.214 0.000 5.830 250 V HA -0.266 3.853 4.120 -0.001 0.000 0.274 250 V C -0.105 176.166 176.094 0.295 0.000 0.632 250 V CA 1.026 63.554 62.300 0.380 0.000 0.594 250 V CB -2.029 30.012 31.823 0.364 0.000 0.249 250 V HN 0.556 nan 8.190 nan 0.000 0.697 251 N N 1.234 120.094 118.700 0.267 0.000 2.602 251 N HA 0.413 5.152 4.740 -0.001 0.000 0.238 251 N C -0.635 174.854 175.510 -0.036 0.000 1.084 251 N CA -0.270 52.847 53.050 0.113 0.000 0.952 251 N CB 1.281 39.823 38.487 0.092 0.000 1.244 251 N HN 0.424 nan 8.380 nan 0.000 0.512 252 V N 2.393 122.200 119.914 -0.179 0.000 2.495 252 V HA 0.120 4.240 4.120 -0.001 0.000 0.298 252 V C -0.040 175.750 176.094 -0.507 0.000 1.031 252 V CA -0.973 60.994 62.300 -0.555 0.000 0.871 252 V CB 1.714 33.054 31.823 -0.806 0.000 0.988 252 V HN 0.554 nan 8.190 nan 0.000 0.432 253 D N 3.137 123.300 120.400 -0.395 0.000 2.346 253 D HA 0.106 4.746 4.640 -0.001 0.000 0.260 253 D C -0.415 175.740 176.300 -0.242 0.000 1.252 253 D CA 0.367 54.257 54.000 -0.183 0.000 0.895 253 D CB 0.447 41.236 40.800 -0.017 0.000 1.097 253 D HN 0.479 nan 8.370 nan 0.000 0.489 254 Y N 1.704 121.955 120.300 -0.082 0.000 2.720 254 Y HA 0.153 4.702 4.550 -0.002 0.000 0.268 254 Y C 0.988 176.734 175.900 -0.256 0.000 1.142 254 Y CA -0.607 57.235 58.100 -0.430 0.000 1.193 254 Y CB -0.328 37.821 38.460 -0.518 0.000 1.176 254 Y HN 0.299 nan 8.280 nan 0.000 0.542 255 S N -0.350 115.395 115.700 0.075 0.000 2.576 255 S HA -0.038 4.431 4.470 -0.001 0.000 0.272 255 S C 1.313 175.987 174.600 0.123 0.000 1.352 255 S CA -0.045 58.201 58.200 0.077 0.000 1.021 255 S CB 0.991 64.233 63.200 0.069 0.000 0.887 255 S HN 0.627 nan 8.310 nan 0.000 0.542 256 E N 0.282 120.531 120.200 0.081 0.000 2.153 256 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 256 E C 1.786 178.440 176.600 0.089 0.000 0.988 256 E CA 1.048 57.501 56.400 0.088 0.000 0.811 256 E CB -0.449 29.280 29.700 0.048 0.000 0.746 256 E HN 0.638 nan 8.360 nan 0.000 0.466 257 E N 0.469 120.711 120.200 0.070 0.000 2.058 257 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 257 E C 2.067 178.695 176.600 0.047 0.000 0.997 257 E CA 1.990 58.419 56.400 0.048 0.000 0.801 257 E CB -0.783 28.939 29.700 0.037 0.000 0.746 257 E HN 0.649 nan 8.360 nan 0.000 0.450 258 T N -0.920 113.691 114.554 0.095 0.000 2.942 258 T HA 0.065 4.415 4.350 -0.001 0.000 0.265 258 T C 1.069 175.719 174.700 -0.084 0.000 1.062 258 T CA 0.897 63.021 62.100 0.039 0.000 1.139 258 T CB -0.209 68.738 68.868 0.132 0.000 0.883 258 T HN 0.288 nan 8.240 nan 0.000 0.468 259 F N 1.402 121.306 119.950 -0.077 0.000 2.653 259 F HA 0.244 4.771 4.527 -0.001 0.000 0.304 259 F C 2.240 178.003 175.800 -0.061 0.000 1.092 259 F CA -0.597 57.352 58.000 -0.084 0.000 1.279 259 F CB -0.130 38.841 39.000 -0.048 0.000 1.044 259 F HN 0.099 nan 8.300 nan 0.000 0.564 260 S N -0.705 115.031 115.700 0.061 0.000 2.419 260 S HA -0.176 4.293 4.470 -0.001 0.000 0.235 260 S C 1.709 176.309 174.600 -0.001 0.000 1.019 260 S CA 1.375 59.594 58.200 0.032 0.000 0.982 260 S CB -0.635 62.575 63.200 0.018 0.000 0.789 260 S HN 0.312 nan 8.310 nan 0.000 0.490 261 S N -0.185 115.489 115.700 -0.044 0.000 2.663 261 S HA 0.499 4.968 4.470 -0.001 0.000 0.243 261 S C -0.139 174.413 174.600 -0.081 0.000 1.009 261 S CA -0.656 57.514 58.200 -0.049 0.000 0.988 261 S CB 0.226 63.398 63.200 -0.047 0.000 0.896 261 S HN 0.217 nan 8.310 nan 0.000 0.502 262 V N 3.164 123.017 119.914 -0.103 0.000 2.459 262 V HA 0.594 4.713 4.120 -0.001 0.000 0.295 262 V C 0.611 176.687 176.094 -0.030 0.000 1.029 262 V CA -0.647 61.573 62.300 -0.133 0.000 0.874 262 V CB 1.594 33.217 31.823 -0.333 0.000 0.985 262 V HN 0.626 nan 8.190 nan 0.000 0.438 263 S N 3.157 118.833 115.700 -0.041 0.000 2.584 263 S HA 0.103 4.572 4.470 -0.001 0.000 0.270 263 S C 0.909 175.489 174.600 -0.033 0.000 1.346 263 S CA 0.052 58.245 58.200 -0.011 0.000 1.018 263 S CB 1.198 64.419 63.200 0.034 0.000 0.899 263 S HN 0.711 nan 8.310 nan 0.000 0.542 264 Q N 1.234 121.032 119.800 -0.005 0.000 2.084 264 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 264 Q C 1.738 177.718 176.000 -0.033 0.000 0.978 264 Q CA 1.804 57.599 55.803 -0.014 0.000 0.844 264 Q CB -0.679 28.059 28.738 0.001 0.000 0.898 264 Q HN 0.851 nan 8.270 nan 0.000 0.426 265 L N -0.399 120.821 121.223 -0.004 0.000 2.046 265 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 265 L C 2.361 179.096 176.870 -0.226 0.000 1.077 265 L CA 1.064 55.946 54.840 0.070 0.000 0.747 265 L CB -0.766 41.447 42.059 0.257 0.000 0.896 265 L HN 0.354 nan 8.230 nan 0.000 0.432 266 A N -0.312 122.047 122.820 -0.768 0.000 1.883 266 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 266 A C 2.329 179.575 177.584 -0.563 0.000 1.186 266 A CA 2.472 53.648 52.037 -1.435 0.000 0.624 266 A CB -1.003 17.245 19.000 -1.254 0.000 0.822 266 A HN 0.416 nan 8.150 nan 0.000 0.444 267 T N 0.331 114.753 114.554 -0.220 0.000 2.684 267 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 267 T C 1.520 176.162 174.700 -0.097 0.000 1.036 267 T CA 1.562 63.638 62.100 -0.040 0.000 1.148 267 T CB -0.475 68.366 68.868 -0.045 0.000 0.863 267 T HN 0.479 nan 8.240 nan 0.000 0.436 268 D N 0.389 120.750 120.400 -0.064 0.000 2.117 268 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 268 D C 1.741 178.069 176.300 0.047 0.000 0.987 268 D CA 0.733 54.746 54.000 0.023 0.000 0.829 268 D CB -0.475 40.422 40.800 0.162 0.000 0.961 268 D HN 0.341 nan 8.370 nan 0.000 0.460 269 F N 1.409 121.221 119.950 -0.231 0.000 2.069 269 F HA -0.186 4.342 4.527 0.001 0.000 0.298 269 F C 2.251 177.964 175.800 -0.145 0.000 1.113 269 F CA 1.301 59.079 58.000 -0.369 0.000 1.214 269 F CB -0.283 38.400 39.000 -0.528 0.000 0.978 269 F HN -0.141 nan 8.300 nan 0.000 0.474 270 I N 0.112 120.736 120.570 0.090 0.000 2.179 270 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 270 I C 2.358 178.492 176.117 0.029 0.000 1.088 270 I CA 1.603 62.972 61.300 0.115 0.000 1.357 270 I CB -0.658 37.505 38.000 0.272 0.000 1.051 270 I HN 0.229 nan 8.210 nan 0.000 0.409 271 Q N 0.182 119.965 119.800 -0.028 0.000 2.291 271 Q HA -0.155 4.185 4.340 -0.001 0.000 0.205 271 Q C 2.326 178.296 176.000 -0.050 0.000 0.970 271 Q CA 1.704 57.456 55.803 -0.085 0.000 0.876 271 Q CB -0.100 28.466 28.738 -0.287 0.000 0.935 271 Q HN 0.625 nan 8.270 nan 0.000 0.455 272 S N -0.122 115.535 115.700 -0.071 0.000 2.436 272 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 272 S C 1.811 176.377 174.600 -0.055 0.000 1.014 272 S CA 0.486 58.654 58.200 -0.055 0.000 0.950 272 S CB -0.137 63.030 63.200 -0.055 0.000 0.784 272 S HN 0.269 nan 8.310 nan 0.000 0.504 273 L N 0.323 121.480 121.223 -0.110 0.000 2.202 273 L HA 0.319 4.658 4.340 -0.001 0.000 0.205 273 L C 0.892 177.779 176.870 0.029 0.000 1.083 273 L CA 0.492 55.299 54.840 -0.055 0.000 0.790 273 L CB -0.233 41.744 42.059 -0.137 0.000 0.942 273 L HN 0.245 nan 8.230 nan 0.000 0.452 274 L N 2.701 123.903 121.223 -0.035 0.000 2.480 274 L HA 0.178 4.518 4.340 -0.001 0.000 0.243 274 L C -0.448 176.537 176.870 0.192 0.000 1.315 274 L CA -0.411 54.371 54.840 -0.096 0.000 1.231 274 L CB -0.321 41.636 42.059 -0.170 0.000 1.444 274 L HN 0.015 nan 8.230 nan 0.000 0.409 275 V N -2.394 117.711 119.914 0.319 0.000 2.680 275 V HA 0.360 4.480 4.120 -0.001 0.000 0.309 275 V C 0.895 177.183 176.094 0.325 0.000 1.052 275 V CA -1.002 61.464 62.300 0.277 0.000 0.908 275 V CB 2.267 34.180 31.823 0.150 0.000 1.001 275 V HN 0.405 nan 8.190 nan 0.000 0.431 276 K N 2.554 123.086 120.400 0.220 0.000 2.063 276 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 276 K C 1.061 177.678 176.600 0.027 0.000 1.048 276 K CA 1.620 57.966 56.287 0.099 0.000 0.928 276 K CB -0.005 32.533 32.500 0.063 0.000 0.713 276 K HN 0.849 nan 8.250 nan 0.000 0.442 277 N N 1.033 119.763 118.700 0.049 0.000 2.401 277 N HA 0.041 4.780 4.740 -0.001 0.000 0.255 277 N C -2.008 173.525 175.510 0.038 0.000 1.110 277 N CA -1.886 51.179 53.050 0.025 0.000 0.949 277 N CB 1.433 39.936 38.487 0.028 0.000 1.110 277 N HN 0.042 nan 8.380 nan 0.000 0.490 278 P HA -0.170 nan 4.420 nan 0.000 0.219 278 P C 0.910 178.235 177.300 0.041 0.000 1.146 278 P CA 0.923 64.041 63.100 0.029 0.000 0.808 278 P CB 0.246 31.940 31.700 -0.010 0.000 0.779 279 E N 0.629 120.846 120.200 0.028 0.000 2.333 279 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 279 E C 1.631 178.254 176.600 0.039 0.000 1.007 279 E CA 0.961 57.379 56.400 0.029 0.000 0.845 279 E CB -0.967 28.745 29.700 0.019 0.000 0.766 279 E HN 0.231 nan 8.360 nan 0.000 0.507 280 K N -0.037 120.391 120.400 0.046 0.000 2.367 280 K HA 0.230 4.549 4.320 -0.001 0.000 0.194 280 K C 0.769 177.404 176.600 0.057 0.000 1.027 280 K CA -0.024 56.292 56.287 0.048 0.000 1.075 280 K CB 0.122 32.650 32.500 0.047 0.000 0.845 280 K HN 0.301 nan 8.250 nan 0.000 0.529 281 R N 2.416 122.959 120.500 0.072 0.000 2.438 281 R HA 0.127 4.466 4.340 -0.001 0.000 0.287 281 R C -2.141 174.198 176.300 0.066 0.000 1.077 281 R CA -1.442 54.704 56.100 0.076 0.000 1.034 281 R CB -0.066 30.301 30.300 0.113 0.000 0.993 281 R HN -0.015 nan 8.270 nan 0.000 0.459 282 P HA -0.001 nan 4.420 nan 0.000 0.272 282 P C -0.195 177.161 177.300 0.094 0.000 1.230 282 P CA -0.354 62.785 63.100 0.065 0.000 0.788 282 P CB 0.562 32.293 31.700 0.052 0.000 0.949 283 T N -2.138 112.487 114.554 0.119 0.000 2.726 283 T HA 0.327 4.676 4.350 -0.001 0.000 0.294 283 T C 1.542 176.355 174.700 0.189 0.000 1.013 283 T CA 0.003 62.207 62.100 0.172 0.000 0.996 283 T CB 0.099 69.076 68.868 0.181 0.000 1.016 283 T HN 0.405 nan 8.240 nan 0.000 0.529 284 A N 0.130 123.103 122.820 0.254 0.000 1.908 284 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 284 A C 2.328 180.023 177.584 0.186 0.000 1.181 284 A CA 1.879 54.056 52.037 0.233 0.000 0.627 284 A CB -1.105 18.053 19.000 0.264 0.000 0.818 284 A HN 1.038 nan 8.150 nan 0.000 0.445 285 E N 0.188 120.511 120.200 0.206 0.000 2.023 285 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 285 E C 1.974 178.609 176.600 0.058 0.000 1.003 285 E CA 1.734 58.162 56.400 0.047 0.000 0.809 285 E CB -0.390 29.398 29.700 0.146 0.000 0.755 285 E HN 0.592 nan 8.360 nan 0.000 0.449 286 I N 1.141 121.773 120.570 0.103 0.000 2.151 286 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 286 I C 2.900 179.105 176.117 0.146 0.000 1.080 286 I CA 1.288 62.651 61.300 0.105 0.000 1.339 286 I CB -0.373 37.687 38.000 0.099 0.000 1.039 286 I HN 0.323 nan 8.210 nan 0.000 0.409 287 C N 0.448 119.848 119.300 0.166 0.000 2.413 287 C HA -0.170 4.289 4.460 -0.001 0.000 0.276 287 C C 2.679 177.858 174.990 0.316 0.000 1.248 287 C CA 0.695 59.867 59.018 0.257 0.000 1.742 287 C CB -1.062 26.814 27.740 0.226 0.000 2.017 287 C HN 0.464 nan 8.230 nan 0.000 0.481 288 L N 0.296 121.628 121.223 0.182 0.000 2.353 288 L HA -0.120 4.220 4.340 -0.001 0.000 0.220 288 L C 2.245 179.186 176.870 0.117 0.000 1.133 288 L CA 1.115 56.024 54.840 0.114 0.000 0.798 288 L CB -0.394 41.665 42.059 -0.001 0.000 0.922 288 L HN 0.292 nan 8.230 nan 0.000 0.445 289 S N -2.713 113.070 115.700 0.137 0.000 2.556 289 S HA 0.028 4.497 4.470 -0.001 0.000 0.216 289 S C 0.667 175.365 174.600 0.164 0.000 0.970 289 S CA -0.366 57.903 58.200 0.115 0.000 0.912 289 S CB -0.285 62.959 63.200 0.073 0.000 0.790 289 S HN 0.337 nan 8.310 nan 0.000 0.504 290 H N 1.770 120.946 119.070 0.177 0.000 3.001 290 H HA 0.102 4.657 4.556 -0.002 0.000 0.334 290 H C 1.073 176.527 175.328 0.210 0.000 1.034 290 H CA 0.554 56.747 56.048 0.241 0.000 1.420 290 H CB 0.785 30.811 29.762 0.440 0.000 1.405 290 H HN 0.088 nan 8.280 nan 0.000 0.593 291 S N 4.147 119.871 115.700 0.041 0.000 2.400 291 S HA -0.194 4.276 4.470 -0.001 0.000 0.232 291 S C 1.766 176.579 174.600 0.354 0.000 1.025 291 S CA 1.028 59.318 58.200 0.150 0.000 0.993 291 S CB -0.295 62.925 63.200 0.032 0.000 0.808 291 S HN 0.809 nan 8.310 nan 0.000 0.478 292 W N 2.234 123.812 121.300 0.464 0.000 2.331 292 W HA -0.058 4.601 4.660 -0.002 0.000 0.291 292 W C 1.209 177.780 176.519 0.087 0.000 1.214 292 W CA 1.024 58.507 57.345 0.231 0.000 1.228 292 W CB -0.405 29.129 29.460 0.123 0.000 1.135 292 W HN 0.249 nan 8.180 nan 0.000 0.537 293 L N 0.821 122.051 121.223 0.012 0.000 2.640 293 L HA 0.133 4.472 4.340 -0.001 0.000 0.230 293 L C 0.601 177.424 176.870 -0.078 0.000 1.123 293 L CA -0.046 54.657 54.840 -0.228 0.000 0.900 293 L CB -0.632 41.320 42.059 -0.178 0.000 1.146 293 L HN -0.289 nan 8.230 nan 0.000 0.484 294 Q N 2.016 121.832 119.800 0.027 0.000 2.323 294 Q HA 0.283 4.622 4.340 -0.001 0.000 0.257 294 Q C -0.653 175.383 176.000 0.060 0.000 1.022 294 Q CA 0.537 56.377 55.803 0.062 0.000 0.919 294 Q CB 1.553 30.347 28.738 0.092 0.000 1.220 294 Q HN 0.259 nan 8.270 nan 0.000 0.427 295 Q N 2.417 122.262 119.800 0.076 0.000 2.284 295 Q HA 0.288 4.628 4.340 -0.001 0.000 0.269 295 Q C -1.697 174.416 176.000 0.188 0.000 1.026 295 Q CA -0.491 55.368 55.803 0.093 0.000 0.831 295 Q CB 2.066 30.803 28.738 -0.001 0.000 1.322 295 Q HN 0.730 nan 8.270 nan 0.000 0.419 296 W N 4.117 125.431 121.300 0.024 0.000 2.351 296 W HA 0.265 4.924 4.660 -0.002 0.000 0.311 296 W C -0.769 175.789 176.519 0.066 0.000 1.168 296 W CA -0.255 57.125 57.345 0.059 0.000 1.200 296 W CB 1.301 30.796 29.460 0.058 0.000 1.221 296 W HN 0.755 nan 8.180 nan 0.000 0.519 297 D N 5.080 125.128 120.400 -0.587 0.000 2.344 297 D HA -0.025 4.615 4.640 -0.001 0.000 0.253 297 D C 1.162 177.236 176.300 -0.377 0.000 1.255 297 D CA -0.257 53.504 54.000 -0.398 0.000 0.894 297 D CB 0.137 40.672 40.800 -0.442 0.000 1.067 297 D HN 0.310 nan 8.370 nan 0.000 0.492 298 F N 3.133 123.012 119.950 -0.119 0.000 2.373 298 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 298 F C 1.406 177.215 175.800 0.016 0.000 1.080 298 F CA 0.704 58.724 58.000 0.033 0.000 1.417 298 F CB -0.102 38.930 39.000 0.054 0.000 1.070 298 F HN 0.309 nan 8.300 nan 0.000 0.546 299 E N 0.781 120.540 120.200 -0.735 0.000 2.204 299 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 299 E C 0.054 176.511 176.600 -0.239 0.000 0.989 299 E CA 0.406 56.460 56.400 -0.577 0.000 0.824 299 E CB -0.435 28.945 29.700 -0.534 0.000 0.756 299 E HN 0.501 nan 8.360 nan 0.000 0.477 300 N N 0.473 119.044 118.700 -0.215 0.000 2.524 300 N HA 0.180 4.920 4.740 -0.001 0.000 0.283 300 N C 0.074 175.755 175.510 0.285 0.000 1.142 300 N CA -0.012 52.996 53.050 -0.069 0.000 0.984 300 N CB 0.911 39.178 38.487 -0.368 0.000 1.155 300 N HN -0.016 nan 8.380 nan 0.000 0.467 301 L N 1.944 123.306 121.223 0.232 0.000 2.325 301 L HA 0.399 4.738 4.340 -0.001 0.000 0.284 301 L C 0.186 177.126 176.870 0.117 0.000 1.089 301 L CA -0.599 54.331 54.840 0.150 0.000 0.836 301 L CB -1.114 40.931 42.059 -0.022 0.000 1.184 301 L HN 0.618 nan 8.230 nan 0.000 0.444 302 F N 3.615 123.524 119.950 -0.067 0.000 2.443 302 F HA 0.557 5.084 4.527 -0.001 0.000 0.353 302 F C 0.734 176.216 175.800 -0.529 0.000 1.101 302 F CA -0.085 57.601 58.000 -0.523 0.000 1.226 302 F CB 0.542 39.003 39.000 -0.897 0.000 1.140 302 F HN 0.650 nan 8.300 nan 0.000 0.557 303 H N 6.827 125.350 119.070 -0.913 0.000 2.595 303 H HA 0.290 4.845 4.556 -0.001 0.000 0.313 303 H C -1.881 172.980 175.328 -0.778 0.000 1.023 303 H CA -1.460 54.246 56.048 -0.571 0.000 1.218 303 H CB 0.803 30.363 29.762 -0.337 0.000 1.403 303 H HN 0.546 nan 8.280 nan 0.000 0.477 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 304 P CB 0.000 31.764 31.700 0.106 0.000 0.726