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 1wsa_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPQVTILATG GTIAGXXXXX XXXXYSAGAV TVDKLLAAVP AINDLATIKG DATA SEQUENCE EQISSIGSQE MTGKVWLKLA KRVNELLAQK ETEAVIITHG TDTMEETAFF DATA SEQUENCE LNLTVKSQKP VVLVGAMRPG SSMSADGPMN LYNAVNVAIN KASTNKGVVI DATA SEQUENCE VMNDEIHAAR EATKLNTTAV NAFASPNTGK IGTVYYGKVE YFTQSVRPHT DATA SEQUENCE LASEFDISKI EELPRVDILY AHPDDTDVLV NAALQAGAKG IIHAGMGNGN DATA SEQUENCE PFPLTQNALE KAAKSGVVVA RSSRVGSGST TQEAEVDDKK LGFVATESLN DATA SEQUENCE PQKARVLLML ALTKTSDREA IQKIFSTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.604 176.600 0.007 0.000 0.988 3 K CA 0.000 56.290 56.287 0.006 0.000 0.838 3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 4 P HA 0.056 nan 4.420 nan 0.000 0.271 4 P C -1.209 176.097 177.300 0.009 0.000 1.216 4 P CA -0.427 62.675 63.100 0.004 0.000 0.776 4 P CB 0.655 32.353 31.700 -0.002 0.000 0.881 5 Q N 1.451 121.258 119.800 0.012 0.000 2.230 5 Q HA 0.550 4.890 4.340 0.000 0.000 0.253 5 Q C -1.437 174.571 176.000 0.014 0.000 0.919 5 Q CA -0.682 55.133 55.803 0.018 0.000 0.908 5 Q CB 0.998 29.748 28.738 0.019 0.000 1.245 5 Q HN 0.229 nan 8.270 nan 0.000 0.437 6 V N 1.978 121.903 119.914 0.018 0.000 3.012 6 V HA 0.430 4.550 4.120 0.000 0.000 0.307 6 V C -0.904 175.201 176.094 0.019 0.000 1.166 6 V CA -0.712 61.596 62.300 0.014 0.000 0.974 6 V CB 2.710 34.537 31.823 0.007 0.000 1.040 6 V HN 0.873 nan 8.190 nan 0.000 0.428 7 T N 4.627 119.191 114.554 0.016 0.000 2.807 7 T HA 0.668 5.018 4.350 0.000 0.000 0.279 7 T C -0.480 174.231 174.700 0.018 0.000 0.993 7 T CA -0.179 61.931 62.100 0.017 0.000 0.970 7 T CB 1.142 70.019 68.868 0.015 0.000 0.950 7 T HN 0.386 nan 8.240 nan 0.000 0.441 8 I N 3.660 124.243 120.570 0.021 0.000 2.336 8 I HA 0.327 4.498 4.170 0.000 0.000 0.292 8 I C -0.950 175.181 176.117 0.023 0.000 0.991 8 I CA -0.901 60.412 61.300 0.023 0.000 1.227 8 I CB 1.257 39.273 38.000 0.025 0.000 1.366 8 I HN 0.203 nan 8.210 nan 0.000 0.466 9 L N 6.434 127.674 121.223 0.028 0.000 2.280 9 L HA 0.549 4.889 4.340 0.000 0.000 0.287 9 L C 0.279 177.167 176.870 0.031 0.000 1.023 9 L CA -0.506 54.352 54.840 0.030 0.000 0.819 9 L CB 1.162 43.245 42.059 0.039 0.000 1.212 9 L HN 0.614 nan 8.230 nan 0.000 0.420 10 A N 1.984 124.816 122.820 0.020 0.000 2.301 10 A HA 0.574 4.894 4.320 0.000 0.000 0.298 10 A C 0.900 178.484 177.584 0.001 0.000 1.185 10 A CA 0.082 52.127 52.037 0.013 0.000 0.830 10 A CB 0.311 19.315 19.000 0.008 0.000 1.112 10 A HN 0.838 nan 8.150 nan 0.000 0.508 11 T N -0.493 114.049 114.554 -0.020 0.000 3.040 11 T HA 0.499 4.849 4.350 0.000 0.000 0.250 11 T C 0.897 175.556 174.700 -0.069 0.000 1.058 11 T CA 0.744 62.810 62.100 -0.057 0.000 0.988 11 T CB 0.228 69.010 68.868 -0.143 0.000 0.993 11 T HN 1.247 nan 8.240 nan 0.000 0.519 12 G N 0.342 109.113 108.800 -0.048 0.000 3.206 12 G HA2 0.581 4.541 3.960 0.000 0.000 0.146 12 G HA3 0.581 4.541 3.960 0.000 0.000 0.146 12 G C 0.011 174.900 174.900 -0.019 0.000 1.214 12 G CA -0.054 45.023 45.100 -0.039 0.000 1.297 12 G HN 0.469 nan 8.290 nan 0.000 0.659 13 G N -0.408 108.384 108.800 -0.012 0.000 2.583 13 G HA2 0.533 4.493 3.960 0.000 0.000 0.280 13 G HA3 0.533 4.493 3.960 0.000 0.000 0.280 13 G C 0.277 175.179 174.900 0.004 0.000 1.376 13 G CA 0.662 45.761 45.100 -0.003 0.000 1.043 13 G HN 1.175 nan 8.290 nan 0.000 0.538 14 T N -1.366 113.193 114.554 0.008 0.000 2.907 14 T HA 0.344 4.695 4.350 0.000 0.000 0.298 14 T C 1.369 176.079 174.700 0.015 0.000 1.017 14 T CA 0.010 62.118 62.100 0.013 0.000 1.118 14 T CB 1.268 70.145 68.868 0.014 0.000 0.948 14 T HN 0.636 nan 8.240 nan 0.000 0.531 15 I N -0.488 120.094 120.570 0.019 0.000 3.339 15 I HA 0.519 4.689 4.170 0.000 0.000 0.285 15 I C 1.140 177.268 176.117 0.019 0.000 1.201 15 I CA -0.599 60.714 61.300 0.021 0.000 1.434 15 I CB -0.270 37.745 38.000 0.024 0.000 1.152 15 I HN 0.672 nan 8.210 nan 0.000 0.443 16 A N 1.642 124.474 122.820 0.019 0.000 2.274 16 A HA 0.686 5.006 4.320 0.000 0.000 0.297 16 A C 0.989 178.582 177.584 0.016 0.000 1.191 16 A CA 0.053 52.101 52.037 0.018 0.000 0.889 16 A CB -0.643 18.371 19.000 0.022 0.000 1.294 16 A HN 0.416 nan 8.150 nan 0.000 0.506 28 S N 1.725 116.943 115.700 -0.804 0.000 2.584 28 S HA 0.665 5.135 4.470 0.000 0.000 0.280 28 S C -0.287 173.865 174.600 -0.747 0.000 1.162 28 S CA 0.077 57.968 58.200 -0.514 0.000 0.951 28 S CB 1.022 64.073 63.200 -0.249 0.000 1.108 28 S HN 1.377 nan 8.310 nan 0.000 0.464 29 A N 2.892 125.482 122.820 -0.383 0.000 2.067 29 A HA 0.551 4.871 4.320 0.000 0.000 0.217 29 A C 1.510 179.007 177.584 -0.147 0.000 1.156 29 A CA 1.649 53.561 52.037 -0.207 0.000 0.683 29 A CB -0.720 18.282 19.000 0.003 0.000 0.808 29 A HN 1.954 nan 8.150 nan 0.000 0.455 30 G N -1.814 106.907 108.800 -0.132 0.000 3.826 30 G HA2 0.322 4.282 3.960 0.000 0.000 0.194 30 G HA3 0.322 4.282 3.960 0.000 0.000 0.194 30 G C 0.451 175.319 174.900 -0.053 0.000 2.087 30 G CA -0.019 45.030 45.100 -0.085 0.000 1.230 30 G HN 1.346 nan 8.290 nan 0.000 0.393 31 A N 0.512 123.313 122.820 -0.032 0.000 2.316 31 A HA 0.705 5.026 4.320 0.000 0.000 0.284 31 A C 1.553 179.130 177.584 -0.013 0.000 1.115 31 A CA 0.524 52.551 52.037 -0.017 0.000 0.812 31 A CB 1.440 20.436 19.000 -0.007 0.000 1.064 31 A HN 1.108 nan 8.150 nan 0.000 0.489 32 V N 2.111 122.020 119.914 -0.008 0.000 2.548 32 V HA -0.154 3.966 4.120 0.000 0.000 0.249 32 V C 2.508 178.607 176.094 0.009 0.000 1.055 32 V CA 2.473 64.772 62.300 -0.001 0.000 1.065 32 V CB -1.304 30.518 31.823 -0.000 0.000 0.681 32 V HN 0.969 nan 8.190 nan 0.000 0.462 33 T N 0.502 115.060 114.554 0.007 0.000 2.737 33 T HA -0.178 4.172 4.350 0.000 0.000 0.269 33 T C 1.900 176.611 174.700 0.018 0.000 1.040 33 T CA 1.808 63.914 62.100 0.011 0.000 1.142 33 T CB -0.219 68.653 68.868 0.007 0.000 0.861 33 T HN 0.330 nan 8.240 nan 0.000 0.456 34 V N 1.539 121.464 119.914 0.019 0.000 2.667 34 V HA -0.087 4.033 4.120 0.000 0.000 0.252 34 V C 2.223 178.345 176.094 0.047 0.000 1.065 34 V CA 1.274 63.592 62.300 0.030 0.000 1.083 34 V CB -0.387 31.450 31.823 0.025 0.000 0.692 34 V HN 0.466 nan 8.190 nan 0.000 0.468 35 D N 0.242 120.667 120.400 0.042 0.000 2.149 35 D HA -0.116 4.524 4.640 0.000 0.000 0.201 35 D C 2.165 178.502 176.300 0.062 0.000 0.972 35 D CA 0.954 54.995 54.000 0.069 0.000 0.835 35 D CB 0.047 40.879 40.800 0.053 0.000 0.966 35 D HN 0.451 nan 8.370 nan 0.000 0.476 36 K N 0.655 121.080 120.400 0.041 0.000 1.985 36 K HA -0.085 4.235 4.320 0.000 0.000 0.210 36 K C 2.415 179.036 176.600 0.035 0.000 1.047 36 K CA 0.717 57.024 56.287 0.034 0.000 0.932 36 K CB -0.264 32.250 32.500 0.024 0.000 0.716 36 K HN 0.118 nan 8.250 nan 0.000 0.439 37 L N 1.081 122.326 121.223 0.036 0.000 2.043 37 L HA -0.223 4.117 4.340 0.000 0.000 0.212 37 L C 2.425 179.321 176.870 0.045 0.000 1.075 37 L CA 1.190 56.052 54.840 0.037 0.000 0.752 37 L CB -0.583 41.498 42.059 0.037 0.000 0.891 37 L HN 0.208 nan 8.230 nan 0.000 0.432 38 L N -0.560 120.698 121.223 0.057 0.000 2.265 38 L HA -0.164 4.176 4.340 0.000 0.000 0.215 38 L C 2.716 179.614 176.870 0.046 0.000 1.117 38 L CA 0.861 55.739 54.840 0.064 0.000 0.782 38 L CB -0.515 41.606 42.059 0.103 0.000 0.914 38 L HN 0.257 nan 8.230 nan 0.000 0.441 39 A N -0.407 122.438 122.820 0.043 0.000 1.903 39 A HA 0.052 4.372 4.320 0.000 0.000 0.213 39 A C 2.505 180.102 177.584 0.020 0.000 1.185 39 A CA 1.062 53.116 52.037 0.029 0.000 0.628 39 A CB -0.459 18.559 19.000 0.031 0.000 0.830 39 A HN 0.323 nan 8.150 nan 0.000 0.446 40 A N -0.472 122.361 122.820 0.023 0.000 1.933 40 A HA 0.136 4.456 4.320 0.000 0.000 0.218 40 A C 0.946 178.539 177.584 0.015 0.000 1.175 40 A CA 1.722 53.769 52.037 0.017 0.000 0.628 40 A CB -0.405 18.607 19.000 0.019 0.000 0.814 40 A HN 0.684 nan 8.150 nan 0.000 0.444 41 V N -0.672 119.258 119.914 0.027 0.000 2.361 41 V HA 0.204 4.324 4.120 0.000 0.000 0.252 41 V C -2.282 173.836 176.094 0.041 0.000 0.986 41 V CA -0.818 61.502 62.300 0.034 0.000 1.033 41 V CB 0.829 32.692 31.823 0.066 0.000 1.282 41 V HN 0.180 nan 8.190 nan 0.000 0.514 42 P HA -0.181 nan 4.420 nan 0.000 0.222 42 P C 1.722 179.037 177.300 0.025 0.000 1.142 42 P CA 1.618 64.724 63.100 0.010 0.000 0.788 42 P CB 0.339 32.036 31.700 -0.006 0.000 0.767 43 A N 0.701 123.551 122.820 0.049 0.000 1.908 43 A HA -0.209 4.111 4.320 0.000 0.000 0.218 43 A C 2.098 179.781 177.584 0.165 0.000 1.181 43 A CA 1.800 53.898 52.037 0.102 0.000 0.627 43 A CB -1.635 17.413 19.000 0.081 0.000 0.818 43 A HN 0.342 nan 8.150 nan 0.000 0.445 44 I N -2.342 118.319 120.570 0.152 0.000 2.423 44 I HA -0.231 3.940 4.170 0.000 0.000 0.254 44 I C 1.288 177.431 176.117 0.043 0.000 1.151 44 I CA 1.899 63.255 61.300 0.092 0.000 1.421 44 I CB -0.888 37.151 38.000 0.066 0.000 1.079 44 I HN 0.122 nan 8.210 nan 0.000 0.431 45 N N 1.753 120.469 118.700 0.028 0.000 2.443 45 N HA -0.138 4.602 4.740 0.000 0.000 0.184 45 N C 1.092 176.596 175.510 -0.010 0.000 1.037 45 N CA 1.265 54.308 53.050 -0.010 0.000 0.896 45 N CB -0.363 38.087 38.487 -0.061 0.000 0.959 45 N HN 0.602 nan 8.380 nan 0.000 0.442 46 D N -0.256 120.152 120.400 0.014 0.000 2.367 46 D HA 0.106 4.747 4.640 0.000 0.000 0.207 46 D C 1.819 178.129 176.300 0.016 0.000 1.034 46 D CA 0.047 54.056 54.000 0.014 0.000 0.861 46 D CB 0.639 41.456 40.800 0.029 0.000 0.943 46 D HN 0.262 nan 8.370 nan 0.000 0.515 47 L N 0.180 121.412 121.223 0.015 0.000 2.200 47 L HA 0.242 4.582 4.340 0.000 0.000 0.200 47 L C 1.058 177.922 176.870 -0.011 0.000 1.072 47 L CA 0.423 55.259 54.840 -0.008 0.000 0.787 47 L CB 0.114 42.146 42.059 -0.044 0.000 0.957 47 L HN -0.102 nan 8.230 nan 0.000 0.459 48 A N -1.162 121.656 122.820 -0.003 0.000 2.593 48 A HA 0.585 4.905 4.320 0.000 0.000 0.290 48 A C -0.766 176.830 177.584 0.021 0.000 1.126 48 A CA -0.378 51.661 52.037 0.004 0.000 0.695 48 A CB 1.047 20.047 19.000 -0.001 0.000 1.290 48 A HN -0.060 nan 8.150 nan 0.000 0.414 49 T N 1.431 116.003 114.554 0.031 0.000 2.723 49 T HA 0.461 4.811 4.350 0.000 0.000 0.297 49 T C -0.381 174.362 174.700 0.071 0.000 0.925 49 T CA 0.567 62.702 62.100 0.058 0.000 1.030 49 T CB -0.570 68.331 68.868 0.055 0.000 0.905 49 T HN 0.335 nan 8.240 nan 0.000 0.502 50 I N 4.686 125.321 120.570 0.109 0.000 2.359 50 I HA 0.340 4.510 4.170 0.000 0.000 0.294 50 I C 0.367 176.548 176.117 0.105 0.000 0.987 50 I CA -0.304 61.055 61.300 0.099 0.000 1.225 50 I CB 1.010 39.069 38.000 0.098 0.000 1.366 50 I HN 0.415 nan 8.210 nan 0.000 0.466 51 K N 4.552 124.983 120.400 0.051 0.000 2.328 51 K HA 0.893 5.213 4.320 0.000 0.000 0.246 51 K C -0.414 176.192 176.600 0.010 0.000 0.955 51 K CA -1.046 55.249 56.287 0.013 0.000 0.817 51 K CB 2.402 34.904 32.500 0.003 0.000 1.208 51 K HN 0.707 nan 8.250 nan 0.000 0.432 52 G N 0.749 109.544 108.800 -0.008 0.000 2.659 52 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 52 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 52 G C -1.454 173.442 174.900 -0.006 0.000 1.369 52 G CA -0.391 44.710 45.100 0.001 0.000 0.937 52 G HN 0.504 nan 8.290 nan 0.000 0.485 53 E N -0.611 119.590 120.200 0.002 0.000 2.343 53 E HA 0.368 4.718 4.350 0.000 0.000 0.270 53 E C -1.204 175.400 176.600 0.005 0.000 0.895 53 E CA -0.819 55.582 56.400 0.002 0.000 0.767 53 E CB 2.694 32.398 29.700 0.007 0.000 1.248 53 E HN 0.332 nan 8.360 nan 0.000 0.440 54 Q N 3.339 123.141 119.800 0.003 0.000 2.509 54 Q HA 0.202 4.542 4.340 0.000 0.000 0.236 54 Q C 0.321 176.324 176.000 0.006 0.000 1.073 54 Q CA -0.030 55.775 55.803 0.003 0.000 0.867 54 Q CB 0.209 28.946 28.738 -0.002 0.000 1.181 54 Q HN 0.562 nan 8.270 nan 0.000 0.526 55 I N 0.415 120.993 120.570 0.013 0.000 2.361 55 I HA -0.102 4.069 4.170 0.000 0.000 0.251 55 I C 0.712 176.836 176.117 0.012 0.000 1.133 55 I CA 1.064 62.376 61.300 0.020 0.000 1.413 55 I CB -1.073 36.949 38.000 0.037 0.000 1.073 55 I HN 0.630 nan 8.210 nan 0.000 0.424 56 S N -1.710 113.990 115.700 0.001 0.000 2.611 56 S HA 0.433 4.903 4.470 0.000 0.000 0.268 56 S C -0.417 174.171 174.600 -0.019 0.000 1.156 56 S CA -0.679 57.514 58.200 -0.010 0.000 0.817 56 S CB 2.398 65.590 63.200 -0.013 0.000 1.122 56 S HN -0.061 nan 8.310 nan 0.000 0.466 57 S N 0.994 116.680 115.700 -0.023 0.000 2.112 57 S HA 0.599 5.069 4.470 0.000 0.000 0.151 57 S C -0.467 174.115 174.600 -0.029 0.000 1.723 57 S CA -0.657 57.529 58.200 -0.024 0.000 1.263 57 S CB -1.026 62.164 63.200 -0.017 0.000 1.194 57 S HN 0.725 nan 8.310 nan 0.000 0.419 58 I N -1.749 118.796 120.570 -0.040 0.000 3.279 58 I HA 0.920 5.090 4.170 0.000 0.000 0.315 58 I C 0.127 176.215 176.117 -0.049 0.000 1.225 58 I CA -1.462 59.813 61.300 -0.042 0.000 0.947 58 I CB 1.294 39.265 38.000 -0.047 0.000 1.293 58 I HN 0.300 nan 8.210 nan 0.000 0.468 59 G N 0.389 109.167 108.800 -0.037 0.000 2.425 59 G HA2 0.399 4.360 3.960 0.000 0.000 0.302 59 G HA3 0.399 4.360 3.960 0.000 0.000 0.302 59 G C 0.752 175.635 174.900 -0.028 0.000 1.159 59 G CA -0.004 45.080 45.100 -0.026 0.000 0.865 59 G HN 0.924 nan 8.290 nan 0.000 0.515 60 S N 0.319 116.013 115.700 -0.010 0.000 2.442 60 S HA -0.194 4.276 4.470 0.000 0.000 0.236 60 S C 1.827 176.475 174.600 0.080 0.000 1.007 60 S CA 1.476 59.700 58.200 0.039 0.000 0.965 60 S CB -0.100 63.198 63.200 0.162 0.000 0.773 60 S HN 0.725 nan 8.310 nan 0.000 0.504 61 Q N 1.228 121.056 119.800 0.047 0.000 2.482 61 Q HA 0.074 4.414 4.340 0.000 0.000 0.209 61 Q C 0.859 176.862 176.000 0.004 0.000 0.961 61 Q CA 0.977 56.801 55.803 0.035 0.000 0.945 61 Q CB -0.374 28.377 28.738 0.023 0.000 1.012 61 Q HN 0.783 nan 8.270 nan 0.000 0.515 62 E N -0.017 120.177 120.200 -0.010 0.000 2.460 62 E HA 0.184 4.534 4.350 0.000 0.000 0.200 62 E C 0.309 176.870 176.600 -0.066 0.000 1.011 62 E CA -0.439 55.938 56.400 -0.038 0.000 0.912 62 E CB 0.303 29.980 29.700 -0.038 0.000 0.953 62 E HN 0.261 nan 8.360 nan 0.000 0.494 63 M N 1.981 121.554 119.600 -0.044 0.000 2.234 63 M HA -0.022 4.458 4.480 0.000 0.000 0.326 63 M C 0.543 176.684 176.300 -0.265 0.000 1.077 63 M CA 1.163 56.410 55.300 -0.088 0.000 1.052 63 M CB -0.007 32.648 32.600 0.092 0.000 1.607 63 M HN 0.057 nan 8.290 nan 0.000 0.445 64 T N -1.272 113.020 114.554 -0.437 0.000 2.883 64 T HA 0.562 4.913 4.350 0.000 0.000 0.296 64 T C 1.013 175.145 174.700 -0.947 0.000 1.117 64 T CA -0.445 61.312 62.100 -0.573 0.000 1.006 64 T CB 1.570 70.250 68.868 -0.314 0.000 1.191 64 T HN 0.700 nan 8.240 nan 0.000 0.508 65 G N 0.125 108.395 108.800 -0.882 0.000 2.450 65 G HA2 -0.199 3.762 3.960 0.000 0.000 0.220 65 G HA3 -0.199 3.762 3.960 0.000 0.000 0.220 65 G C 1.251 175.949 174.900 -0.337 0.000 1.130 65 G CA 0.956 45.613 45.100 -0.738 0.000 0.760 65 G HN 0.824 nan 8.290 nan 0.000 0.557 66 K N -0.063 120.188 120.400 -0.249 0.000 2.057 66 K HA -0.038 4.282 4.320 0.000 0.000 0.207 66 K C 2.559 179.124 176.600 -0.057 0.000 1.049 66 K CA 1.191 57.413 56.287 -0.108 0.000 0.931 66 K CB -0.181 32.262 32.500 -0.095 0.000 0.714 66 K HN 0.210 nan 8.250 nan 0.000 0.440 67 V N 0.197 120.050 119.914 -0.102 0.000 2.427 67 V HA -0.223 3.897 4.120 0.000 0.000 0.248 67 V C 2.009 178.199 176.094 0.159 0.000 1.051 67 V CA 1.421 63.725 62.300 0.007 0.000 1.048 67 V CB -0.581 31.235 31.823 -0.011 0.000 0.666 67 V HN 0.434 nan 8.190 nan 0.000 0.456 68 W N 0.202 121.413 121.300 -0.148 0.000 2.333 68 W HA -0.112 4.548 4.660 0.001 0.000 0.316 68 W C 2.322 178.832 176.519 -0.015 0.000 1.215 68 W CA 0.875 58.072 57.345 -0.246 0.000 1.278 68 W CB -1.495 27.451 29.460 -0.855 0.000 1.154 68 W HN 0.203 nan 8.180 nan 0.000 0.486 69 L N 0.129 121.501 121.223 0.249 0.000 2.012 69 L HA -0.263 4.077 4.340 0.000 0.000 0.210 69 L C 2.547 179.534 176.870 0.195 0.000 1.073 69 L CA 1.879 56.883 54.840 0.272 0.000 0.748 69 L CB -1.031 41.133 42.059 0.175 0.000 0.891 69 L HN -0.059 nan 8.230 nan 0.000 0.431 70 K N 0.300 120.781 120.400 0.136 0.000 2.020 70 K HA -0.236 4.084 4.320 0.000 0.000 0.212 70 K C 2.183 178.851 176.600 0.113 0.000 1.050 70 K CA 1.626 57.973 56.287 0.100 0.000 0.929 70 K CB -0.221 32.322 32.500 0.070 0.000 0.714 70 K HN 0.177 nan 8.250 nan 0.000 0.443 71 L N 0.111 121.420 121.223 0.144 0.000 1.970 71 L HA -0.231 4.109 4.340 0.000 0.000 0.212 71 L C 2.540 179.491 176.870 0.135 0.000 1.071 71 L CA 1.585 56.508 54.840 0.139 0.000 0.751 71 L CB -0.577 41.587 42.059 0.176 0.000 0.889 71 L HN 0.393 nan 8.230 nan 0.000 0.432 72 A N -0.126 122.809 122.820 0.191 0.000 1.892 72 A HA -0.279 4.042 4.320 0.000 0.000 0.218 72 A C 2.231 179.873 177.584 0.097 0.000 1.188 72 A CA 2.136 54.265 52.037 0.154 0.000 0.631 72 A CB -0.463 18.678 19.000 0.235 0.000 0.822 72 A HN 0.401 nan 8.150 nan 0.000 0.447 73 K N -1.179 119.286 120.400 0.109 0.000 2.026 73 K HA -0.164 4.156 4.320 0.000 0.000 0.208 73 K C 2.333 178.966 176.600 0.055 0.000 1.048 73 K CA 1.556 57.887 56.287 0.073 0.000 0.929 73 K CB -0.166 32.378 32.500 0.074 0.000 0.713 73 K HN 0.299 nan 8.250 nan 0.000 0.439 74 R N 1.215 121.752 120.500 0.061 0.000 2.120 74 R HA -0.078 4.262 4.340 0.000 0.000 0.234 74 R C 1.837 178.161 176.300 0.039 0.000 1.123 74 R CA 1.106 57.233 56.100 0.046 0.000 0.975 74 R CB -0.575 29.753 30.300 0.047 0.000 0.866 74 R HN -0.005 nan 8.270 nan 0.000 0.446 75 V N 1.106 121.047 119.914 0.045 0.000 2.358 75 V HA -0.196 3.924 4.120 0.000 0.000 0.246 75 V C 1.869 177.977 176.094 0.022 0.000 1.047 75 V CA 1.917 64.237 62.300 0.034 0.000 1.035 75 V CB -0.557 31.288 31.823 0.037 0.000 0.658 75 V HN 0.400 nan 8.190 nan 0.000 0.452 76 N N 0.031 118.744 118.700 0.022 0.000 2.166 76 N HA -0.156 4.584 4.740 0.000 0.000 0.186 76 N C 1.797 177.315 175.510 0.013 0.000 1.019 76 N CA 1.372 54.429 53.050 0.013 0.000 0.856 76 N CB -0.089 38.404 38.487 0.011 0.000 0.993 76 N HN 0.626 nan 8.380 nan 0.000 0.426 77 E N 0.970 121.180 120.200 0.018 0.000 2.017 77 E HA -0.124 4.227 4.350 0.000 0.000 0.193 77 E C 2.224 178.831 176.600 0.012 0.000 0.997 77 E CA 0.727 57.136 56.400 0.015 0.000 0.804 77 E CB -0.309 29.402 29.700 0.017 0.000 0.757 77 E HN 0.259 nan 8.360 nan 0.000 0.448 78 L N 0.643 121.875 121.223 0.014 0.000 2.043 78 L HA -0.239 4.102 4.340 0.000 0.000 0.212 78 L C 2.429 179.304 176.870 0.009 0.000 1.075 78 L CA 0.681 55.528 54.840 0.012 0.000 0.752 78 L CB -0.365 41.702 42.059 0.014 0.000 0.891 78 L HN 0.165 nan 8.230 nan 0.000 0.432 79 L N -0.444 120.784 121.223 0.008 0.000 2.362 79 L HA -0.073 4.268 4.340 0.000 0.000 0.219 79 L C 2.579 179.451 176.870 0.003 0.000 1.134 79 L CA 1.630 56.472 54.840 0.005 0.000 0.807 79 L CB -1.332 40.729 42.059 0.004 0.000 0.927 79 L HN 0.163 nan 8.230 nan 0.000 0.447 80 A N -1.402 121.421 122.820 0.004 0.000 2.014 80 A HA -0.092 4.228 4.320 0.000 0.000 0.218 80 A C 1.181 178.766 177.584 0.002 0.000 1.163 80 A CA 0.157 52.195 52.037 0.002 0.000 0.652 80 A CB -0.365 18.637 19.000 0.003 0.000 0.808 80 A HN 0.455 nan 8.150 nan 0.000 0.449 81 Q N -0.048 119.754 119.800 0.003 0.000 2.289 81 Q HA 0.129 4.469 4.340 0.000 0.000 0.273 81 Q C 0.568 176.570 176.000 0.003 0.000 1.029 81 Q CA -0.078 55.727 55.803 0.003 0.000 0.896 81 Q CB 0.829 29.570 28.738 0.005 0.000 1.182 81 Q HN 0.463 nan 8.270 nan 0.000 0.385 82 K N 2.178 122.579 120.400 0.002 0.000 2.280 82 K HA -0.197 4.124 4.320 0.000 0.000 0.202 82 K C 0.544 177.145 176.600 0.002 0.000 1.047 82 K CA 1.539 57.827 56.287 0.001 0.000 0.942 82 K CB 0.395 32.895 32.500 0.001 0.000 0.739 82 K HN 0.555 nan 8.250 nan 0.000 0.457 83 E N -1.031 119.172 120.200 0.004 0.000 2.481 83 E HA 0.050 4.400 4.350 0.000 0.000 0.198 83 E C -0.458 176.146 176.600 0.007 0.000 1.027 83 E CA 0.061 56.465 56.400 0.005 0.000 0.900 83 E CB 0.750 30.454 29.700 0.007 0.000 0.993 83 E HN -0.125 nan 8.360 nan 0.000 0.482 84 T N 2.373 116.930 114.554 0.006 0.000 2.929 84 T HA 0.117 4.467 4.350 0.000 0.000 0.331 84 T C 0.492 175.194 174.700 0.004 0.000 1.120 84 T CA -0.546 61.558 62.100 0.006 0.000 0.973 84 T CB 0.788 69.660 68.868 0.007 0.000 1.036 84 T HN 0.073 nan 8.240 nan 0.000 0.502 85 E N 1.846 122.048 120.200 0.003 0.000 2.150 85 E HA 0.105 4.456 4.350 0.000 0.000 0.193 85 E C 0.906 177.505 176.600 -0.001 0.000 0.985 85 E CA 0.343 56.743 56.400 0.000 0.000 0.814 85 E CB 0.260 29.959 29.700 -0.001 0.000 0.752 85 E HN 0.687 nan 8.360 nan 0.000 0.466 86 A N -0.291 122.529 122.820 0.000 0.000 2.540 86 A HA 0.541 4.861 4.320 0.000 0.000 0.291 86 A C -1.469 176.117 177.584 0.003 0.000 1.083 86 A CA -0.620 51.417 52.037 -0.000 0.000 0.650 86 A CB 1.569 20.567 19.000 -0.003 0.000 1.292 86 A HN -0.057 nan 8.150 nan 0.000 0.435 87 V N 0.731 120.648 119.914 0.004 0.000 2.760 87 V HA 0.543 4.663 4.120 0.000 0.000 0.309 87 V C -0.928 175.171 176.094 0.008 0.000 1.077 87 V CA -0.219 62.087 62.300 0.009 0.000 0.910 87 V CB 1.721 33.552 31.823 0.014 0.000 1.008 87 V HN 0.695 nan 8.190 nan 0.000 0.424 88 I N 5.242 125.818 120.570 0.011 0.000 2.433 88 I HA 0.531 4.701 4.170 0.000 0.000 0.292 88 I C -0.999 175.133 176.117 0.024 0.000 1.001 88 I CA -0.519 60.787 61.300 0.010 0.000 1.119 88 I CB 1.997 39.999 38.000 0.004 0.000 1.289 88 I HN 0.419 nan 8.210 nan 0.000 0.438 89 I N 4.901 125.491 120.570 0.033 0.000 2.355 89 I HA 0.212 4.383 4.170 0.000 0.000 0.288 89 I C 0.333 176.494 176.117 0.073 0.000 0.999 89 I CA -0.282 61.056 61.300 0.063 0.000 1.163 89 I CB 1.798 39.856 38.000 0.096 0.000 1.316 89 I HN 0.528 nan 8.210 nan 0.000 0.454 90 T N 2.792 117.385 114.554 0.065 0.000 2.749 90 T HA 0.391 4.742 4.350 0.000 0.000 0.295 90 T C -0.388 174.374 174.700 0.103 0.000 0.936 90 T CA -0.400 61.738 62.100 0.063 0.000 1.060 90 T CB 0.611 69.501 68.868 0.037 0.000 0.904 90 T HN 0.515 nan 8.240 nan 0.000 0.500 91 H N 1.327 120.402 119.070 0.009 0.000 2.895 91 H HA 0.552 5.108 4.556 0.001 0.000 0.373 91 H C 0.378 175.727 175.328 0.035 0.000 1.174 91 H CA -0.417 55.648 56.048 0.028 0.000 1.144 91 H CB 1.947 31.726 29.762 0.028 0.000 1.793 91 H HN 0.970 nan 8.280 nan 0.000 0.551 92 G N 0.112 108.996 108.800 0.139 0.000 2.606 92 G HA2 0.154 4.114 3.960 0.000 0.000 0.252 92 G HA3 0.154 4.114 3.960 0.000 0.000 0.252 92 G C 1.059 176.150 174.900 0.320 0.000 1.206 92 G CA 0.250 45.452 45.100 0.171 0.000 0.861 92 G HN 0.680 nan 8.290 nan 0.000 0.561 93 T N -1.672 113.026 114.554 0.241 0.000 2.942 93 T HA -0.064 4.286 4.350 0.000 0.000 0.265 93 T C 1.511 176.385 174.700 0.291 0.000 1.062 93 T CA 1.446 63.739 62.100 0.323 0.000 1.139 93 T CB -0.142 68.929 68.868 0.340 0.000 0.883 93 T HN 0.334 nan 8.240 nan 0.000 0.468 94 D N 2.635 123.149 120.400 0.190 0.000 2.126 94 D HA -0.103 4.537 4.640 0.000 0.000 0.190 94 D C 2.171 178.553 176.300 0.138 0.000 1.001 94 D CA 2.301 56.375 54.000 0.124 0.000 0.841 94 D CB -0.645 40.210 40.800 0.092 0.000 0.949 94 D HN 0.718 nan 8.370 nan 0.000 0.446 95 T N -2.779 111.904 114.554 0.215 0.000 3.129 95 T HA 0.224 4.574 4.350 0.000 0.000 0.267 95 T C 1.546 176.356 174.700 0.183 0.000 1.018 95 T CA -0.236 62.001 62.100 0.228 0.000 0.903 95 T CB -0.036 69.011 68.868 0.299 0.000 1.067 95 T HN -0.001 nan 8.240 nan 0.000 0.549 96 M N 2.265 121.949 119.600 0.140 0.000 2.108 96 M HA -0.222 4.258 4.480 0.000 0.000 0.257 96 M C 2.466 178.708 176.300 -0.097 0.000 1.071 96 M CA 2.455 57.639 55.300 -0.193 0.000 1.093 96 M CB -0.218 32.367 32.600 -0.026 0.000 1.345 96 M HN 0.593 nan 8.290 nan 0.000 0.403 97 E N -0.445 119.815 120.200 0.100 0.000 2.153 97 E HA -0.254 4.096 4.350 0.000 0.000 0.194 97 E C 1.438 178.053 176.600 0.026 0.000 0.988 97 E CA 1.673 58.122 56.400 0.082 0.000 0.811 97 E CB -0.456 29.286 29.700 0.071 0.000 0.746 97 E HN 0.673 nan 8.360 nan 0.000 0.466 98 E N 0.612 120.819 120.200 0.012 0.000 2.046 98 E HA -0.083 4.267 4.350 0.000 0.000 0.190 98 E C 2.143 178.559 176.600 -0.306 0.000 0.982 98 E CA 1.773 58.158 56.400 -0.025 0.000 0.800 98 E CB -0.035 29.763 29.700 0.162 0.000 0.756 98 E HN 0.233 nan 8.360 nan 0.000 0.449 99 T N 0.804 115.155 114.554 -0.339 0.000 2.746 99 T HA -0.185 4.165 4.350 0.000 0.000 0.267 99 T C 1.977 176.520 174.700 -0.262 0.000 1.039 99 T CA 1.311 63.114 62.100 -0.496 0.000 1.142 99 T CB -0.286 68.435 68.868 -0.245 0.000 0.866 99 T HN 0.249 nan 8.240 nan 0.000 0.444 100 A N 0.739 123.462 122.820 -0.162 0.000 1.930 100 A HA 0.011 4.331 4.320 0.000 0.000 0.217 100 A C 1.997 179.580 177.584 -0.002 0.000 1.175 100 A CA 1.150 53.145 52.037 -0.070 0.000 0.627 100 A CB -0.865 18.110 19.000 -0.041 0.000 0.815 100 A HN 0.480 nan 8.150 nan 0.000 0.443 101 F N -0.626 119.251 119.950 -0.122 0.000 2.146 101 F HA -0.081 4.446 4.527 0.000 0.000 0.298 101 F C 1.832 177.565 175.800 -0.112 0.000 1.096 101 F CA 1.425 59.373 58.000 -0.085 0.000 1.275 101 F CB -0.483 38.480 39.000 -0.061 0.000 1.008 101 F HN 0.283 nan 8.300 nan 0.000 0.480 102 F N 0.899 120.639 119.950 -0.350 0.000 2.026 102 F HA -0.233 4.294 4.527 0.000 0.000 0.296 102 F C 2.111 177.700 175.800 -0.352 0.000 1.133 102 F CA 2.075 59.802 58.000 -0.455 0.000 1.188 102 F CB -0.866 37.727 39.000 -0.679 0.000 0.968 102 F HN -0.079 nan 8.300 nan 0.000 0.476 103 L N 0.276 121.419 121.223 -0.133 0.000 2.089 103 L HA -0.341 4.000 4.340 0.000 0.000 0.213 103 L C 2.391 179.139 176.870 -0.202 0.000 1.079 103 L CA 1.947 56.700 54.840 -0.145 0.000 0.758 103 L CB -1.075 40.958 42.059 -0.044 0.000 0.891 103 L HN 0.394 nan 8.230 nan 0.000 0.433 104 N N 0.103 118.677 118.700 -0.211 0.000 2.289 104 N HA -0.175 4.565 4.740 0.000 0.000 0.184 104 N C 1.411 176.813 175.510 -0.179 0.000 1.016 104 N CA 0.859 53.810 53.050 -0.165 0.000 0.872 104 N CB 0.212 38.610 38.487 -0.149 0.000 0.973 104 N HN 0.174 nan 8.380 nan 0.000 0.433 105 L N -0.417 120.593 121.223 -0.355 0.000 2.640 105 L HA 0.176 4.516 4.340 0.000 0.000 0.230 105 L C 1.360 178.067 176.870 -0.272 0.000 1.123 105 L CA 0.790 55.440 54.840 -0.316 0.000 0.900 105 L CB 0.532 42.252 42.059 -0.563 0.000 1.146 105 L HN -0.037 nan 8.230 nan 0.000 0.484 106 T N -2.202 112.154 114.554 -0.329 0.000 2.969 106 T HA 0.244 4.594 4.350 0.000 0.000 0.258 106 T C 0.335 174.938 174.700 -0.162 0.000 0.962 106 T CA 0.067 61.978 62.100 -0.315 0.000 0.903 106 T CB 0.798 69.255 68.868 -0.684 0.000 1.177 106 T HN -0.215 nan 8.240 nan 0.000 0.511 107 V N 2.870 122.713 119.914 -0.118 0.000 2.461 107 V HA 0.398 4.518 4.120 0.000 0.000 0.275 107 V C -0.031 176.044 176.094 -0.032 0.000 1.047 107 V CA -0.378 61.889 62.300 -0.054 0.000 0.955 107 V CB 1.300 33.101 31.823 -0.036 0.000 0.988 107 V HN 0.088 nan 8.190 nan 0.000 0.471 108 K N 3.229 123.616 120.400 -0.022 0.000 2.598 108 K HA 0.520 4.840 4.320 0.000 0.000 0.226 108 K C -0.277 176.317 176.600 -0.009 0.000 1.156 108 K CA 0.155 56.432 56.287 -0.016 0.000 1.122 108 K CB 0.803 33.291 32.500 -0.019 0.000 1.739 108 K HN 0.699 nan 8.250 nan 0.000 0.472 109 S N -0.019 115.680 115.700 -0.001 0.000 2.588 109 S HA 0.253 4.723 4.470 0.000 0.000 0.269 109 S C -0.247 174.358 174.600 0.009 0.000 1.157 109 S CA -0.584 57.617 58.200 0.000 0.000 0.824 109 S CB 1.130 64.329 63.200 -0.001 0.000 1.126 109 S HN 0.416 nan 8.310 nan 0.000 0.464 110 Q N 0.526 120.328 119.800 0.004 0.000 2.356 110 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 110 Q C -0.257 175.741 176.000 -0.002 0.000 0.901 110 Q CA 0.232 56.039 55.803 0.007 0.000 0.938 110 Q CB 0.270 29.006 28.738 -0.004 0.000 1.081 110 Q HN 0.418 nan 8.270 nan 0.000 0.517 111 K N 1.997 122.394 120.400 -0.004 0.000 2.295 111 K HA 0.149 4.469 4.320 0.000 0.000 0.270 111 K C -2.486 174.107 176.600 -0.011 0.000 1.011 111 K CA -1.652 54.630 56.287 -0.009 0.000 0.953 111 K CB 0.219 32.715 32.500 -0.005 0.000 0.956 111 K HN -0.143 nan 8.250 nan 0.000 0.477 112 P HA 0.014 nan 4.420 nan 0.000 0.268 112 P C -1.100 176.194 177.300 -0.010 0.000 1.204 112 P CA -0.188 62.902 63.100 -0.016 0.000 0.768 112 P CB 0.615 32.310 31.700 -0.007 0.000 0.842 113 V N 4.841 124.746 119.914 -0.014 0.000 2.409 113 V HA 0.245 4.365 4.120 0.000 0.000 0.290 113 V C -0.145 175.941 176.094 -0.013 0.000 1.017 113 V CA -0.575 61.719 62.300 -0.011 0.000 0.841 113 V CB 1.994 33.808 31.823 -0.015 0.000 1.003 113 V HN 0.210 nan 8.190 nan 0.000 0.426 114 V N 6.513 126.422 119.914 -0.009 0.000 2.384 114 V HA 0.491 4.611 4.120 0.000 0.000 0.287 114 V C -0.324 175.759 176.094 -0.018 0.000 1.020 114 V CA -0.578 61.714 62.300 -0.014 0.000 0.850 114 V CB 1.694 33.510 31.823 -0.013 0.000 0.987 114 V HN 0.605 nan 8.190 nan 0.000 0.436 115 L N 5.502 126.702 121.223 -0.037 0.000 2.289 115 L HA 0.689 5.029 4.340 0.000 0.000 0.285 115 L C -0.182 176.643 176.870 -0.074 0.000 1.049 115 L CA 0.141 54.953 54.840 -0.046 0.000 0.804 115 L CB 1.727 43.730 42.059 -0.093 0.000 1.195 115 L HN 0.521 nan 8.230 nan 0.000 0.428 116 V N 2.931 122.817 119.914 -0.046 0.000 2.925 116 V HA 1.013 5.133 4.120 0.000 0.000 0.311 116 V C -0.286 175.787 176.094 -0.036 0.000 1.104 116 V CA 0.214 62.474 62.300 -0.068 0.000 0.954 116 V CB 1.868 33.666 31.823 -0.041 0.000 1.022 116 V HN 0.770 nan 8.190 nan 0.000 0.427 117 G N 3.110 111.874 108.800 -0.061 0.000 2.815 117 G HA2 0.937 4.897 3.960 0.000 0.000 0.305 117 G HA3 0.937 4.897 3.960 0.000 0.000 0.305 117 G C -1.192 173.709 174.900 0.002 0.000 1.277 117 G CA -0.244 44.853 45.100 -0.005 0.000 0.795 117 G HN 1.682 nan 8.290 nan 0.000 0.528 118 A N -0.797 122.045 122.820 0.037 0.000 2.459 118 A HA 0.588 4.908 4.320 0.000 0.000 0.296 118 A C 0.463 178.089 177.584 0.069 0.000 1.039 118 A CA -0.458 51.604 52.037 0.043 0.000 0.698 118 A CB 1.605 20.624 19.000 0.031 0.000 1.261 118 A HN 0.464 nan 8.150 nan 0.000 0.405 119 M N 0.469 120.116 119.600 0.078 0.000 2.419 119 M HA 0.092 4.572 4.480 0.000 0.000 0.264 119 M C 0.755 177.089 176.300 0.056 0.000 1.082 119 M CA 1.280 56.630 55.300 0.084 0.000 1.119 119 M CB -0.804 31.852 32.600 0.095 0.000 1.398 119 M HN 0.700 nan 8.290 nan 0.000 0.453 120 R N 0.048 120.574 120.500 0.044 0.000 2.664 120 R HA 0.404 4.745 4.340 0.000 0.000 0.286 120 R C -2.310 174.007 176.300 0.028 0.000 0.967 120 R CA -1.665 54.455 56.100 0.032 0.000 0.933 120 R CB 0.894 31.211 30.300 0.027 0.000 1.146 120 R HN -0.071 nan 8.270 nan 0.000 0.468 121 P HA 0.004 nan 4.420 nan 0.000 0.268 121 P C 0.344 177.654 177.300 0.017 0.000 1.208 121 P CA 0.014 63.126 63.100 0.019 0.000 0.777 121 P CB 0.667 32.376 31.700 0.015 0.000 0.875 122 G N 0.697 109.507 108.800 0.015 0.000 2.484 122 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 122 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 122 G C 1.224 176.130 174.900 0.011 0.000 1.130 122 G CA 0.668 45.776 45.100 0.013 0.000 0.784 122 G HN 0.592 nan 8.290 nan 0.000 0.543 123 S N -0.557 115.149 115.700 0.010 0.000 2.593 123 S HA 0.252 4.722 4.470 0.000 0.000 0.217 123 S C 1.114 175.719 174.600 0.009 0.000 0.966 123 S CA 0.328 58.533 58.200 0.009 0.000 0.914 123 S CB 0.103 63.308 63.200 0.008 0.000 0.776 123 S HN 0.199 nan 8.310 nan 0.000 0.523 124 S N 2.414 118.121 115.700 0.010 0.000 2.584 124 S HA 0.524 4.994 4.470 0.000 0.000 0.273 124 S C 0.291 174.897 174.600 0.010 0.000 1.311 124 S CA -0.979 57.228 58.200 0.011 0.000 1.034 124 S CB 0.280 63.488 63.200 0.013 0.000 0.939 124 S HN 0.553 nan 8.310 nan 0.000 0.513 125 M N 3.172 122.777 119.600 0.010 0.000 2.238 125 M HA 0.372 4.852 4.480 0.000 0.000 0.347 125 M C 0.287 176.594 176.300 0.012 0.000 1.173 125 M CA 0.261 55.567 55.300 0.010 0.000 1.147 125 M CB 0.245 32.850 32.600 0.009 0.000 1.547 125 M HN 0.638 nan 8.290 nan 0.000 0.455 126 S N 0.702 116.409 115.700 0.011 0.000 3.698 126 S HA -0.113 4.357 4.470 0.000 0.000 0.338 126 S C 0.239 174.847 174.600 0.013 0.000 1.089 126 S CA 0.523 58.731 58.200 0.013 0.000 0.991 126 S CB -1.884 61.326 63.200 0.017 0.000 0.909 126 S HN 1.177 nan 8.310 nan 0.000 0.485 127 A N 1.380 124.206 122.820 0.010 0.000 2.524 127 A HA 0.350 4.670 4.320 0.000 0.000 0.250 127 A C 1.295 178.885 177.584 0.009 0.000 1.078 127 A CA 0.292 52.336 52.037 0.012 0.000 0.761 127 A CB 0.250 19.256 19.000 0.010 0.000 1.012 127 A HN 0.549 nan 8.150 nan 0.000 0.500 128 D N 3.268 123.677 120.400 0.014 0.000 2.269 128 D HA -0.085 4.555 4.640 0.000 0.000 0.208 128 D C 1.603 177.906 176.300 0.004 0.000 0.963 128 D CA 1.192 55.198 54.000 0.010 0.000 0.864 128 D CB -0.853 39.960 40.800 0.023 0.000 0.936 128 D HN 0.572 nan 8.370 nan 0.000 0.505 129 G N 2.121 110.927 108.800 0.010 0.000 2.529 129 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 129 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 129 G C -0.553 174.353 174.900 0.009 0.000 1.177 129 G CA 0.934 46.041 45.100 0.011 0.000 0.773 129 G HN 0.357 nan 8.290 nan 0.000 0.573 130 P HA -0.086 nan 4.420 nan 0.000 0.215 130 P C 1.956 179.263 177.300 0.011 0.000 1.153 130 P CA 1.306 64.410 63.100 0.007 0.000 0.853 130 P CB -0.083 31.612 31.700 -0.009 0.000 0.788 131 M N -1.022 118.564 119.600 -0.024 0.000 2.254 131 M HA -0.023 4.457 4.480 0.000 0.000 0.265 131 M C 1.413 177.715 176.300 0.003 0.000 1.066 131 M CA 1.616 56.891 55.300 -0.043 0.000 1.123 131 M CB -0.941 31.572 32.600 -0.144 0.000 1.388 131 M HN -0.242 nan 8.290 nan 0.000 0.425 132 N N 0.230 118.927 118.700 -0.004 0.000 2.120 132 N HA -0.124 4.616 4.740 0.000 0.000 0.188 132 N C 1.773 177.284 175.510 0.002 0.000 1.024 132 N CA 1.241 54.286 53.050 -0.008 0.000 0.852 132 N CB -0.487 37.991 38.487 -0.015 0.000 1.003 132 N HN 0.394 nan 8.380 nan 0.000 0.424 133 L N -0.418 120.819 121.223 0.023 0.000 2.027 133 L HA -0.193 4.147 4.340 0.000 0.000 0.206 133 L C 2.180 179.074 176.870 0.041 0.000 1.074 133 L CA 1.314 56.171 54.840 0.028 0.000 0.745 133 L CB -0.396 41.688 42.059 0.042 0.000 0.898 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 Y N 1.222 121.494 120.300 -0.047 0.000 2.128 134 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 134 Y C 2.484 178.353 175.900 -0.052 0.000 1.154 134 Y CA 2.058 60.128 58.100 -0.049 0.000 1.149 134 Y CB -0.277 38.142 38.460 -0.069 0.000 0.976 134 Y HN 0.279 nan 8.280 nan 0.000 0.505 135 N N 0.287 118.965 118.700 -0.035 0.000 2.142 135 N HA -0.133 4.607 4.740 0.000 0.000 0.186 135 N C 2.042 177.473 175.510 -0.132 0.000 1.023 135 N CA 1.416 54.396 53.050 -0.116 0.000 0.852 135 N CB -0.853 37.611 38.487 -0.038 0.000 0.998 135 N HN 0.497 nan 8.380 nan 0.000 0.424 136 A N 0.902 123.672 122.820 -0.084 0.000 1.892 136 A HA -0.131 4.189 4.320 0.000 0.000 0.218 136 A C 2.503 180.035 177.584 -0.086 0.000 1.188 136 A CA 1.628 53.623 52.037 -0.069 0.000 0.631 136 A CB -0.936 18.037 19.000 -0.045 0.000 0.822 136 A HN 0.115 nan 8.150 nan 0.000 0.447 137 V N 1.002 120.848 119.914 -0.113 0.000 2.407 137 V HA -0.272 3.848 4.120 0.000 0.000 0.248 137 V C 2.264 178.263 176.094 -0.157 0.000 1.055 137 V CA 2.090 64.317 62.300 -0.121 0.000 1.049 137 V CB -0.919 30.831 31.823 -0.121 0.000 0.662 137 V HN 0.590 nan 8.190 nan 0.000 0.455 138 N N -0.039 118.513 118.700 -0.247 0.000 2.244 138 N HA -0.106 4.635 4.740 0.000 0.000 0.183 138 N C 1.787 177.228 175.510 -0.116 0.000 1.016 138 N CA 1.317 54.236 53.050 -0.219 0.000 0.866 138 N CB 0.040 38.349 38.487 -0.297 0.000 0.980 138 N HN 0.360 nan 8.380 nan 0.000 0.430 139 V N 1.787 121.645 119.914 -0.095 0.000 2.323 139 V HA -0.167 3.954 4.120 0.000 0.000 0.244 139 V C 2.521 178.618 176.094 0.005 0.000 1.041 139 V CA 1.676 63.956 62.300 -0.034 0.000 1.025 139 V CB -0.826 30.976 31.823 -0.035 0.000 0.656 139 V HN 0.239 nan 8.190 nan 0.000 0.451 140 A N 1.036 123.845 122.820 -0.018 0.000 1.892 140 A HA -0.232 4.088 4.320 0.000 0.000 0.218 140 A C 2.042 179.620 177.584 -0.010 0.000 1.188 140 A CA 2.363 54.394 52.037 -0.010 0.000 0.631 140 A CB -0.725 18.262 19.000 -0.020 0.000 0.822 140 A HN 0.756 nan 8.150 nan 0.000 0.447 141 I N -3.112 117.444 120.570 -0.023 0.000 3.684 141 I HA 0.123 4.293 4.170 0.000 0.000 0.304 141 I C 0.455 176.565 176.117 -0.010 0.000 1.278 141 I CA -0.097 61.191 61.300 -0.019 0.000 1.272 141 I CB -0.342 37.640 38.000 -0.031 0.000 1.029 141 I HN 0.180 nan 8.210 nan 0.000 0.458 142 N N 3.131 121.834 118.700 0.005 0.000 2.458 142 N HA -0.007 4.733 4.740 0.000 0.000 0.270 142 N C 0.909 176.437 175.510 0.031 0.000 1.102 142 N CA -0.016 53.049 53.050 0.026 0.000 0.967 142 N CB 1.157 39.678 38.487 0.058 0.000 1.078 142 N HN 0.295 nan 8.380 nan 0.000 0.471 143 K N 3.207 123.618 120.400 0.017 0.000 2.218 143 K HA -0.169 4.151 4.320 0.000 0.000 0.205 143 K C 1.316 177.910 176.600 -0.010 0.000 1.046 143 K CA 1.454 57.742 56.287 0.002 0.000 0.933 143 K CB 0.013 32.513 32.500 0.001 0.000 0.728 143 K HN 0.627 nan 8.250 nan 0.000 0.454 144 A N 0.066 122.899 122.820 0.021 0.000 2.167 144 A HA 0.012 4.333 4.320 0.000 0.000 0.214 144 A C 1.747 179.190 177.584 -0.235 0.000 1.151 144 A CA 0.982 52.996 52.037 -0.039 0.000 0.735 144 A CB 0.001 19.066 19.000 0.109 0.000 0.802 144 A HN 0.297 nan 8.150 nan 0.000 0.467 145 S N 0.068 115.715 115.700 -0.088 0.000 2.562 145 S HA 0.015 4.485 4.470 0.000 0.000 0.221 145 S C 0.768 175.270 174.600 -0.162 0.000 0.975 145 S CA 0.258 58.356 58.200 -0.171 0.000 0.918 145 S CB -0.216 63.033 63.200 0.082 0.000 0.772 145 S HN 0.537 nan 8.310 nan 0.000 0.531 146 T N 3.345 117.828 114.554 -0.119 0.000 2.916 146 T HA 0.170 4.521 4.350 0.000 0.000 0.303 146 T C 0.634 175.276 174.700 -0.096 0.000 1.025 146 T CA 0.103 62.155 62.100 -0.080 0.000 1.142 146 T CB 0.107 68.945 68.868 -0.051 0.000 0.947 146 T HN 0.475 nan 8.240 nan 0.000 0.544 147 N N 0.479 119.151 118.700 -0.047 0.000 2.909 147 N HA -0.156 4.584 4.740 0.000 0.000 0.242 147 N C 0.731 176.254 175.510 0.022 0.000 0.975 147 N CA 0.495 53.549 53.050 0.006 0.000 0.921 147 N CB -0.329 38.148 38.487 -0.015 0.000 1.112 147 N HN 0.380 nan 8.380 nan 0.000 0.581 148 K N 0.729 121.062 120.400 -0.112 0.000 2.400 148 K HA 0.259 4.579 4.320 0.000 0.000 0.194 148 K C 1.408 177.782 176.600 -0.377 0.000 1.033 148 K CA 1.121 57.283 56.287 -0.208 0.000 1.021 148 K CB 0.002 32.303 32.500 -0.332 0.000 0.808 148 K HN 0.480 nan 8.250 nan 0.000 0.505 149 G N 0.653 109.240 108.800 -0.355 0.000 2.698 149 G HA2 -0.250 3.711 3.960 0.000 0.000 0.225 149 G HA3 -0.250 3.711 3.960 0.000 0.000 0.225 149 G C -0.543 174.215 174.900 -0.236 0.000 1.345 149 G CA -0.514 44.263 45.100 -0.538 0.000 0.871 149 G HN -0.055 nan 8.290 nan 0.000 0.540 150 V N 0.542 120.353 119.914 -0.172 0.000 2.637 150 V HA 0.489 4.609 4.120 0.000 0.000 0.296 150 V C 1.237 177.294 176.094 -0.062 0.000 1.046 150 V CA 0.485 62.734 62.300 -0.085 0.000 1.066 150 V CB 0.690 32.474 31.823 -0.064 0.000 0.968 150 V HN 1.818 nan 8.190 nan 0.000 0.483 151 V N 3.706 123.605 119.914 -0.025 0.000 3.040 151 V HA 0.708 4.829 4.120 0.000 0.000 0.312 151 V C -0.724 175.373 176.094 0.004 0.000 1.115 151 V CA -0.910 61.398 62.300 0.014 0.000 0.998 151 V CB 2.280 34.132 31.823 0.048 0.000 1.042 151 V HN 0.619 nan 8.190 nan 0.000 0.433 152 I N 2.146 122.731 120.570 0.025 0.000 2.433 152 I HA 0.575 4.746 4.170 0.000 0.000 0.292 152 I C -0.887 175.217 176.117 -0.021 0.000 1.001 152 I CA -0.992 60.282 61.300 -0.043 0.000 1.119 152 I CB 2.182 40.123 38.000 -0.099 0.000 1.289 152 I HN 0.454 nan 8.210 nan 0.000 0.438 153 V N 7.257 127.125 119.914 -0.077 0.000 2.326 153 V HA 0.502 4.622 4.120 0.000 0.000 0.281 153 V C -0.105 175.936 176.094 -0.090 0.000 1.015 153 V CA -0.322 61.944 62.300 -0.056 0.000 0.823 153 V CB 1.109 32.901 31.823 -0.052 0.000 1.009 153 V HN 0.583 nan 8.190 nan 0.000 0.436 154 M N 3.297 122.868 119.600 -0.048 0.000 2.378 154 M HA 0.463 4.943 4.480 0.000 0.000 0.289 154 M C 0.222 176.552 176.300 0.050 0.000 1.136 154 M CA -0.699 54.574 55.300 -0.044 0.000 0.917 154 M CB 1.236 33.755 32.600 -0.136 0.000 1.669 154 M HN 0.667 nan 8.290 nan 0.000 0.461 155 N N 2.449 121.175 118.700 0.044 0.000 2.714 155 N HA -0.195 4.545 4.740 0.000 0.000 0.253 155 N C -0.584 174.967 175.510 0.069 0.000 1.024 155 N CA 1.403 54.493 53.050 0.065 0.000 0.726 155 N CB -0.801 37.748 38.487 0.102 0.000 0.908 155 N HN 0.784 nan 8.380 nan 0.000 0.542 156 D N -2.273 118.154 120.400 0.046 0.000 3.077 156 D HA -0.216 4.424 4.640 0.000 0.000 0.217 156 D C -0.463 175.859 176.300 0.038 0.000 1.162 156 D CA 1.729 55.767 54.000 0.062 0.000 0.943 156 D CB -1.176 39.706 40.800 0.137 0.000 1.122 156 D HN 0.843 nan 8.370 nan 0.000 0.413 157 E N -0.449 119.765 120.200 0.024 0.000 2.244 157 E HA 0.704 5.055 4.350 0.000 0.000 0.266 157 E C 0.112 176.658 176.600 -0.090 0.000 0.914 157 E CA -0.806 55.571 56.400 -0.039 0.000 0.794 157 E CB 1.975 31.668 29.700 -0.012 0.000 1.210 157 E HN 0.050 nan 8.360 nan 0.000 0.414 158 I N 2.337 122.787 120.570 -0.200 0.000 2.410 158 I HA 0.267 4.437 4.170 0.000 0.000 0.286 158 I C -0.495 175.494 176.117 -0.213 0.000 1.009 158 I CA -0.635 60.576 61.300 -0.149 0.000 1.111 158 I CB 0.812 38.712 38.000 -0.168 0.000 1.262 158 I HN 0.322 nan 8.210 nan 0.000 0.443 159 H N 4.387 123.484 119.070 0.045 0.000 2.472 159 H HA 0.560 5.116 4.556 0.000 0.000 0.338 159 H C -0.143 175.224 175.328 0.065 0.000 1.133 159 H CA -0.711 55.381 56.048 0.072 0.000 1.216 159 H CB 2.217 32.035 29.762 0.092 0.000 1.497 159 H HN 0.681 nan 8.280 nan 0.000 0.500 160 A N 1.517 124.444 122.820 0.178 0.000 2.425 160 A HA 0.376 4.697 4.320 0.000 0.000 0.249 160 A C 1.304 178.970 177.584 0.137 0.000 1.084 160 A CA 0.248 52.352 52.037 0.111 0.000 0.781 160 A CB 0.194 19.252 19.000 0.097 0.000 1.019 160 A HN 0.908 nan 8.150 nan 0.000 0.490 161 A N 1.691 124.569 122.820 0.097 0.000 2.019 161 A HA -0.118 4.203 4.320 0.000 0.000 0.219 161 A C 2.152 179.881 177.584 0.243 0.000 1.164 161 A CA 1.597 53.716 52.037 0.136 0.000 0.644 161 A CB -0.383 18.666 19.000 0.082 0.000 0.805 161 A HN 0.908 nan 8.150 nan 0.000 0.449 162 R N -0.337 120.321 120.500 0.262 0.000 2.075 162 R HA -0.114 4.226 4.340 0.000 0.000 0.232 162 R C 1.434 177.835 176.300 0.169 0.000 1.126 162 R CA 1.553 57.867 56.100 0.358 0.000 0.963 162 R CB -0.089 30.402 30.300 0.318 0.000 0.858 162 R HN 0.464 nan 8.270 nan 0.000 0.435 163 E N 0.206 120.494 120.200 0.147 0.000 2.299 163 E HA 0.065 4.415 4.350 0.000 0.000 0.193 163 E C 0.345 176.996 176.600 0.085 0.000 0.998 163 E CA 0.423 56.889 56.400 0.111 0.000 0.851 163 E CB 0.053 29.837 29.700 0.140 0.000 0.795 163 E HN 0.300 nan 8.360 nan 0.000 0.492 164 A N 1.217 124.098 122.820 0.102 0.000 2.425 164 A HA 0.364 4.684 4.320 0.000 0.000 0.249 164 A C 0.340 177.926 177.584 0.004 0.000 1.084 164 A CA 0.265 52.337 52.037 0.059 0.000 0.781 164 A CB 0.634 19.714 19.000 0.133 0.000 1.019 164 A HN 0.037 nan 8.150 nan 0.000 0.490 165 T N 0.564 115.064 114.554 -0.089 0.000 2.853 165 T HA 0.437 4.788 4.350 0.000 0.000 0.311 165 T C -1.083 173.313 174.700 -0.506 0.000 1.307 165 T CA -0.735 61.247 62.100 -0.196 0.000 1.019 165 T CB 1.113 69.894 68.868 -0.146 0.000 1.264 165 T HN 0.709 nan 8.240 nan 0.000 0.497 166 K N 4.115 124.133 120.400 -0.637 0.000 2.268 166 K HA 0.435 4.755 4.320 0.000 0.000 0.276 166 K C 0.600 176.945 176.600 -0.424 0.000 1.080 166 K CA -0.456 55.284 56.287 -0.912 0.000 0.910 166 K CB 0.284 32.308 32.500 -0.793 0.000 1.163 166 K HN 0.564 nan 8.250 nan 0.000 0.465 167 L N 2.982 124.002 121.223 -0.338 0.000 2.567 167 L HA 0.125 4.465 4.340 0.000 0.000 0.225 167 L C 0.495 177.289 176.870 -0.127 0.000 1.119 167 L CA 0.114 54.845 54.840 -0.181 0.000 0.871 167 L CB 0.070 42.050 42.059 -0.132 0.000 1.036 167 L HN 0.663 nan 8.230 nan 0.000 0.459 168 N N -1.322 117.296 118.700 -0.136 0.000 2.242 168 N HA 0.063 4.804 4.740 0.000 0.000 0.292 168 N C 0.758 176.224 175.510 -0.074 0.000 1.125 168 N CA 0.341 53.343 53.050 -0.080 0.000 0.783 168 N CB 2.012 40.468 38.487 -0.052 0.000 1.558 168 N HN -0.120 nan 8.380 nan 0.000 0.472 169 T N -1.606 112.919 114.554 -0.048 0.000 2.904 169 T HA -0.090 4.261 4.350 0.000 0.000 0.267 169 T C 1.467 176.158 174.700 -0.014 0.000 1.059 169 T CA 2.103 64.182 62.100 -0.034 0.000 1.137 169 T CB -0.305 68.547 68.868 -0.027 0.000 0.879 169 T HN 0.661 nan 8.240 nan 0.000 0.467 170 T N -1.682 112.868 114.554 -0.006 0.000 2.966 170 T HA 0.606 4.956 4.350 0.000 0.000 0.254 170 T C 0.930 175.642 174.700 0.021 0.000 0.961 170 T CA 0.179 62.285 62.100 0.010 0.000 0.915 170 T CB -0.330 68.542 68.868 0.007 0.000 1.186 170 T HN 0.559 nan 8.240 nan 0.000 0.505 171 A N 2.518 125.348 122.820 0.017 0.000 2.531 171 A HA 0.476 4.796 4.320 0.000 0.000 0.236 171 A C 1.829 179.444 177.584 0.052 0.000 1.062 171 A CA 0.161 52.215 52.037 0.029 0.000 0.760 171 A CB 0.108 19.121 19.000 0.021 0.000 0.995 171 A HN 1.017 nan 8.150 nan 0.000 0.501 172 V N 0.405 120.353 119.914 0.056 0.000 2.720 172 V HA -0.138 3.982 4.120 0.000 0.000 0.256 172 V C 1.138 177.292 176.094 0.101 0.000 1.082 172 V CA 1.891 64.235 62.300 0.074 0.000 1.101 172 V CB -0.953 30.905 31.823 0.058 0.000 0.693 172 V HN 0.921 nan 8.190 nan 0.000 0.479 173 N N 0.821 119.575 118.700 0.089 0.000 2.378 173 N HA 0.327 5.067 4.740 0.000 0.000 0.243 173 N C 1.197 176.766 175.510 0.099 0.000 1.137 173 N CA 0.577 53.692 53.050 0.108 0.000 0.862 173 N CB 0.750 39.286 38.487 0.083 0.000 1.116 173 N HN 0.530 nan 8.380 nan 0.000 0.499 174 A N 0.094 122.973 122.820 0.097 0.000 2.125 174 A HA 0.041 4.361 4.320 0.000 0.000 0.219 174 A C 0.247 177.749 177.584 -0.138 0.000 1.156 174 A CA 0.366 52.395 52.037 -0.014 0.000 0.671 174 A CB -0.470 18.503 19.000 -0.044 0.000 0.794 174 A HN 0.249 nan 8.150 nan 0.000 0.459 175 F N -0.241 119.673 119.950 -0.059 0.000 2.410 175 F HA 0.564 5.091 4.527 0.000 0.000 0.348 175 F C 0.614 176.270 175.800 -0.239 0.000 1.106 175 F CA 0.108 58.002 58.000 -0.176 0.000 1.163 175 F CB 1.161 40.023 39.000 -0.230 0.000 1.129 175 F HN 0.197 nan 8.300 nan 0.000 0.516 176 A N 1.585 124.275 122.820 -0.216 0.000 2.532 176 A HA 0.790 5.110 4.320 0.000 0.000 0.290 176 A C -0.924 176.584 177.584 -0.126 0.000 1.143 176 A CA -0.685 51.292 52.037 -0.099 0.000 0.728 176 A CB 1.398 20.379 19.000 -0.032 0.000 1.317 176 A HN 0.473 nan 8.150 nan 0.000 0.414 177 S N 1.544 117.301 115.700 0.094 0.000 2.130 177 S HA 0.372 4.842 4.470 0.000 0.000 0.165 177 S C -2.166 172.490 174.600 0.092 0.000 1.677 177 S CA -0.816 57.467 58.200 0.138 0.000 1.227 177 S CB 0.796 64.171 63.200 0.291 0.000 1.115 177 S HN 0.490 nan 8.310 nan 0.000 0.452 178 P HA -0.171 nan 4.420 nan 0.000 0.218 178 P C 1.109 178.429 177.300 0.035 0.000 1.154 178 P CA 1.388 64.503 63.100 0.025 0.000 0.872 178 P CB 0.150 31.849 31.700 -0.002 0.000 0.790 179 N N -1.985 116.739 118.700 0.040 0.000 2.376 179 N HA -0.027 4.713 4.740 0.000 0.000 0.177 179 N C 1.466 177.009 175.510 0.055 0.000 1.024 179 N CA 1.710 54.785 53.050 0.043 0.000 0.893 179 N CB -0.281 38.231 38.487 0.042 0.000 0.980 179 N HN 0.354 nan 8.380 nan 0.000 0.439 180 T N -3.307 111.291 114.554 0.073 0.000 3.409 180 T HA 0.601 4.952 4.350 0.000 0.000 0.188 180 T C 0.791 175.542 174.700 0.085 0.000 0.929 180 T CA 0.290 62.437 62.100 0.077 0.000 1.184 180 T CB 0.963 69.885 68.868 0.090 0.000 1.570 180 T HN 0.219 nan 8.240 nan 0.000 0.367 181 G N 1.221 110.090 108.800 0.114 0.000 2.336 181 G HA2 0.402 4.363 3.960 0.000 0.000 0.300 181 G HA3 0.402 4.363 3.960 0.000 0.000 0.300 181 G C -1.586 173.381 174.900 0.112 0.000 1.375 181 G CA -0.543 44.627 45.100 0.118 0.000 0.885 181 G HN 0.740 nan 8.290 nan 0.000 0.599 182 K N -0.970 119.436 120.400 0.009 0.000 2.286 182 K HA 0.438 4.758 4.320 0.000 0.000 0.256 182 K C 1.239 177.819 176.600 -0.034 0.000 0.999 182 K CA 0.386 56.523 56.287 -0.250 0.000 0.908 182 K CB 0.834 33.061 32.500 -0.454 0.000 0.981 182 K HN 0.850 nan 8.250 nan 0.000 0.500 183 I N -3.307 117.252 120.570 -0.019 0.000 4.035 183 I HA 0.337 4.507 4.170 0.000 0.000 0.321 183 I C 0.586 176.769 176.117 0.110 0.000 1.289 183 I CA -0.359 61.006 61.300 0.108 0.000 1.236 183 I CB 0.624 38.717 38.000 0.155 0.000 1.076 183 I HN 0.692 nan 8.210 nan 0.000 0.418 184 G N 0.872 109.647 108.800 -0.042 0.000 2.645 184 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 184 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 184 G C -1.183 173.615 174.900 -0.170 0.000 1.415 184 G CA 0.028 44.978 45.100 -0.250 0.000 0.785 184 G HN 0.205 nan 8.290 nan 0.000 0.483 185 T N -3.040 111.401 114.554 -0.187 0.000 2.896 185 T HA 0.739 5.089 4.350 0.000 0.000 0.297 185 T C -1.487 173.152 174.700 -0.102 0.000 1.108 185 T CA -0.975 61.090 62.100 -0.058 0.000 1.004 185 T CB 1.948 70.874 68.868 0.098 0.000 1.159 185 T HN 1.615 nan 8.240 nan 0.000 0.499 186 V N 2.502 122.406 119.914 -0.016 0.000 2.577 186 V HA 0.583 4.703 4.120 0.000 0.000 0.294 186 V C -2.218 173.957 176.094 0.134 0.000 1.052 186 V CA -0.738 61.565 62.300 0.005 0.000 0.891 186 V CB 1.281 33.060 31.823 -0.073 0.000 1.017 186 V HN 0.989 nan 8.190 nan 0.000 0.436 187 Y N 6.791 127.117 120.300 0.043 0.000 2.345 187 Y HA 0.563 5.113 4.550 0.001 0.000 0.331 187 Y C -0.102 175.940 175.900 0.238 0.000 0.959 187 Y CA -1.352 56.821 58.100 0.121 0.000 1.204 187 Y CB 0.806 39.356 38.460 0.150 0.000 1.135 187 Y HN 0.800 nan 8.280 nan 0.000 0.477 188 Y N 4.105 124.248 120.300 -0.263 0.000 3.108 188 Y HA -0.240 4.310 4.550 0.000 0.000 0.208 188 Y C 1.509 177.488 175.900 0.131 0.000 1.245 188 Y CA 1.439 59.453 58.100 -0.143 0.000 1.171 188 Y CB -1.141 37.086 38.460 -0.389 0.000 1.331 188 Y HN 1.018 nan 8.280 nan 0.000 0.534 189 G N -0.531 108.386 108.800 0.194 0.000 2.184 189 G HA2 -0.396 3.564 3.960 0.000 0.000 0.264 189 G HA3 -0.396 3.564 3.960 0.000 0.000 0.264 189 G C 0.270 175.182 174.900 0.020 0.000 0.975 189 G CA 0.387 45.508 45.100 0.036 0.000 0.642 189 G HN 0.643 nan 8.290 nan 0.000 0.536 190 K N 0.618 121.064 120.400 0.077 0.000 2.248 190 K HA 0.612 4.932 4.320 0.000 0.000 0.281 190 K C 0.215 176.824 176.600 0.015 0.000 1.054 190 K CA -0.283 56.041 56.287 0.060 0.000 0.903 190 K CB 1.567 34.138 32.500 0.117 0.000 1.077 190 K HN 0.817 nan 8.250 nan 0.000 0.474 191 V N 3.336 123.221 119.914 -0.048 0.000 2.483 191 V HA 0.587 4.707 4.120 0.000 0.000 0.295 191 V C -1.319 174.653 176.094 -0.202 0.000 1.035 191 V CA -0.256 61.953 62.300 -0.152 0.000 0.896 191 V CB 1.505 33.219 31.823 -0.182 0.000 0.986 191 V HN 0.916 nan 8.190 nan 0.000 0.447 192 E N 5.119 125.104 120.200 -0.358 0.000 2.275 192 E HA 0.398 4.749 4.350 0.000 0.000 0.270 192 E C -1.961 174.153 176.600 -0.811 0.000 0.882 192 E CA -0.258 55.856 56.400 -0.476 0.000 0.758 192 E CB 2.432 31.880 29.700 -0.420 0.000 1.195 192 E HN 0.807 nan 8.360 nan 0.000 0.419 193 Y N 1.062 121.003 120.300 -0.598 0.000 2.377 193 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 193 Y C 0.610 176.080 175.900 -0.717 0.000 1.011 193 Y CA -0.478 57.321 58.100 -0.502 0.000 1.093 193 Y CB 0.938 39.258 38.460 -0.232 0.000 1.201 193 Y HN 0.486 nan 8.280 nan 0.000 0.455 194 F N -1.019 119.006 119.950 0.125 0.000 2.711 194 F HA 0.160 4.688 4.527 0.000 0.000 0.296 194 F C 0.952 176.797 175.800 0.075 0.000 1.096 194 F CA 0.155 58.200 58.000 0.074 0.000 1.280 194 F CB 0.366 39.385 39.000 0.031 0.000 1.060 194 F HN 0.428 nan 8.300 nan 0.000 0.608 195 T N -1.240 113.440 114.554 0.209 0.000 2.804 195 T HA 0.702 5.052 4.350 0.000 0.000 0.290 195 T C -0.979 173.784 174.700 0.105 0.000 1.099 195 T CA -0.760 61.426 62.100 0.143 0.000 1.011 195 T CB 2.452 71.402 68.868 0.136 0.000 1.291 195 T HN 0.160 nan 8.240 nan 0.000 0.523 196 Q N -0.389 119.454 119.800 0.073 0.000 2.435 196 Q HA 0.645 4.985 4.340 0.000 0.000 0.282 196 Q C -0.887 175.153 176.000 0.067 0.000 1.020 196 Q CA -0.963 54.867 55.803 0.045 0.000 0.820 196 Q CB 1.727 30.464 28.738 -0.001 0.000 1.436 196 Q HN 0.678 nan 8.270 nan 0.000 0.395 197 S N 0.244 115.990 115.700 0.078 0.000 2.572 197 S HA 0.171 4.641 4.470 0.000 0.000 0.279 197 S C 0.177 174.849 174.600 0.120 0.000 1.341 197 S CA -0.196 58.071 58.200 0.112 0.000 1.043 197 S CB 0.948 64.233 63.200 0.142 0.000 0.887 197 S HN 0.522 nan 8.310 nan 0.000 0.516 198 V N 4.487 124.459 119.914 0.095 0.000 3.556 198 V HA 0.279 4.399 4.120 0.000 0.000 0.287 198 V C 0.741 176.859 176.094 0.040 0.000 1.422 198 V CA 0.138 62.472 62.300 0.057 0.000 1.038 198 V CB 0.056 31.905 31.823 0.043 0.000 0.850 198 V HN 0.660 nan 8.190 nan 0.000 0.437 199 R N 1.485 122.032 120.500 0.079 0.000 2.404 199 R HA 0.365 4.705 4.340 0.000 0.000 0.291 199 R C -2.502 173.827 176.300 0.049 0.000 1.025 199 R CA -2.001 54.131 56.100 0.054 0.000 0.991 199 R CB 0.610 30.978 30.300 0.114 0.000 1.053 199 R HN 0.095 nan 8.270 nan 0.000 0.479 200 P HA -0.058 nan 4.420 nan 0.000 0.261 200 P C -0.676 176.654 177.300 0.049 0.000 1.183 200 P CA 0.840 63.860 63.100 -0.133 0.000 0.761 200 P CB 0.321 31.834 31.700 -0.311 0.000 0.785 201 H N 0.595 119.697 119.070 0.054 0.000 2.985 201 H HA 0.472 5.028 4.556 0.000 0.000 0.360 201 H C 0.502 175.835 175.328 0.009 0.000 1.221 201 H CA -0.222 55.853 56.048 0.046 0.000 1.121 201 H CB 0.856 30.627 29.762 0.015 0.000 1.854 201 H HN 0.559 nan 8.280 nan 0.000 0.551 202 T N -0.901 113.737 114.554 0.140 0.000 13.879 202 T HA -0.370 3.980 4.350 0.000 0.000 0.418 202 T C 1.346 176.045 174.700 -0.002 0.000 1.442 202 T CA 1.476 63.617 62.100 0.068 0.000 2.336 202 T CB -1.376 67.584 68.868 0.152 0.000 2.768 202 T HN 0.425 nan 8.240 nan 0.000 0.395 203 L N 2.467 123.679 121.223 -0.018 0.000 2.351 203 L HA 0.299 4.640 4.340 0.000 0.000 0.220 203 L C 2.899 179.731 176.870 -0.063 0.000 1.127 203 L CA 2.126 56.942 54.840 -0.041 0.000 0.786 203 L CB -1.474 40.562 42.059 -0.040 0.000 0.914 203 L HN 0.893 nan 8.230 nan 0.000 0.443 204 A N -2.572 120.191 122.820 -0.095 0.000 2.345 204 A HA 0.189 4.510 4.320 0.000 0.000 0.225 204 A C 1.217 178.784 177.584 -0.029 0.000 1.243 204 A CA 0.212 52.190 52.037 -0.099 0.000 0.875 204 A CB -0.188 18.708 19.000 -0.174 0.000 0.929 204 A HN 0.270 nan 8.150 nan 0.000 0.502 205 S N 0.350 116.065 115.700 0.024 0.000 2.562 205 S HA 0.208 4.679 4.470 0.000 0.000 0.275 205 S C 1.065 175.647 174.600 -0.031 0.000 1.281 205 S CA 0.101 58.374 58.200 0.123 0.000 1.045 205 S CB 0.747 64.009 63.200 0.103 0.000 0.962 205 S HN 0.567 nan 8.310 nan 0.000 0.503 206 E N 3.223 123.331 120.200 -0.152 0.000 2.481 206 E HA 0.010 4.360 4.350 0.000 0.000 0.195 206 E C -0.656 175.673 176.600 -0.452 0.000 1.047 206 E CA 0.245 56.447 56.400 -0.330 0.000 0.867 206 E CB -0.127 29.323 29.700 -0.418 0.000 0.858 206 E HN 0.571 nan 8.360 nan 0.000 0.513 207 F N 1.777 121.647 119.950 -0.133 0.000 2.375 207 F HA 0.342 4.870 4.527 0.000 0.000 0.333 207 F C 0.470 176.188 175.800 -0.138 0.000 1.104 207 F CA -0.719 57.183 58.000 -0.163 0.000 1.149 207 F CB 0.958 39.800 39.000 -0.264 0.000 1.190 207 F HN -0.134 nan 8.300 nan 0.000 0.533 208 D N 2.663 123.110 120.400 0.077 0.000 2.855 208 D HA 0.272 4.912 4.640 0.000 0.000 0.241 208 D C -0.213 176.107 176.300 0.034 0.000 1.277 208 D CA -0.383 53.630 54.000 0.021 0.000 0.918 208 D CB 1.794 42.597 40.800 0.005 0.000 1.462 208 D HN 0.478 nan 8.370 nan 0.000 0.559 209 I N 0.714 121.294 120.570 0.016 0.000 3.976 209 I HA 0.191 4.361 4.170 0.000 0.000 0.337 209 I C 0.542 176.695 176.117 0.060 0.000 1.359 209 I CA -0.487 60.844 61.300 0.051 0.000 1.098 209 I CB -0.173 37.873 38.000 0.077 0.000 1.027 209 I HN 0.126 nan 8.210 nan 0.000 0.394 210 S N 2.190 117.914 115.700 0.040 0.000 2.528 210 S HA 0.449 4.920 4.470 0.000 0.000 0.277 210 S C 0.895 175.518 174.600 0.038 0.000 1.297 210 S CA -0.082 58.142 58.200 0.039 0.000 1.052 210 S CB 1.500 64.716 63.200 0.026 0.000 0.917 210 S HN 0.553 nan 8.310 nan 0.000 0.492 211 K N 1.388 121.812 120.400 0.039 0.000 3.178 211 K HA -0.196 4.124 4.320 0.000 0.000 0.341 211 K C -0.676 175.950 176.600 0.043 0.000 0.691 211 K CA 1.020 57.328 56.287 0.036 0.000 1.493 211 K CB -2.190 30.327 32.500 0.030 0.000 1.134 211 K HN 0.742 nan 8.250 nan 0.000 0.499 212 I N 2.785 123.389 120.570 0.057 0.000 2.441 212 I HA 0.110 4.280 4.170 0.000 0.000 0.287 212 I C 1.334 177.493 176.117 0.070 0.000 1.049 212 I CA -0.055 61.285 61.300 0.068 0.000 1.381 212 I CB 1.110 39.164 38.000 0.091 0.000 1.409 212 I HN 0.149 nan 8.210 nan 0.000 0.523 213 E N 4.283 124.517 120.200 0.056 0.000 2.508 213 E HA 0.203 4.554 4.350 0.000 0.000 0.217 213 E C -0.475 176.146 176.600 0.035 0.000 0.896 213 E CA 0.325 56.752 56.400 0.045 0.000 1.118 213 E CB 0.904 30.622 29.700 0.030 0.000 1.133 213 E HN 0.622 nan 8.360 nan 0.000 0.526 214 E N 0.688 120.909 120.200 0.036 0.000 2.308 214 E HA 0.439 4.789 4.350 0.000 0.000 0.275 214 E C -0.741 175.880 176.600 0.035 0.000 0.890 214 E CA -0.423 55.988 56.400 0.018 0.000 0.754 214 E CB 2.527 32.230 29.700 0.005 0.000 1.207 214 E HN -0.109 nan 8.360 nan 0.000 0.426 215 L N 2.608 123.845 121.223 0.024 0.000 2.343 215 L HA 0.474 4.814 4.340 0.000 0.000 0.275 215 L C -2.096 174.789 176.870 0.026 0.000 1.056 215 L CA -1.987 52.883 54.840 0.049 0.000 0.804 215 L CB 0.429 42.533 42.059 0.075 0.000 1.203 215 L HN 0.281 nan 8.230 nan 0.000 0.440 216 P HA 0.070 nan 4.420 nan 0.000 0.267 216 P C -0.819 176.497 177.300 0.027 0.000 1.200 216 P CA -0.317 62.804 63.100 0.035 0.000 0.772 216 P CB 0.414 32.144 31.700 0.050 0.000 0.855 217 R N 1.888 122.399 120.500 0.018 0.000 2.389 217 R HA 0.411 4.752 4.340 0.000 0.000 0.295 217 R C -1.372 174.945 176.300 0.029 0.000 1.075 217 R CA -0.262 55.845 56.100 0.011 0.000 1.005 217 R CB 0.281 30.583 30.300 0.003 0.000 0.987 217 R HN 0.252 nan 8.270 nan 0.000 0.452 218 V N 5.174 125.108 119.914 0.032 0.000 2.567 218 V HA 0.203 4.323 4.120 0.000 0.000 0.298 218 V C -0.827 175.292 176.094 0.040 0.000 1.047 218 V CA -0.888 61.442 62.300 0.050 0.000 0.880 218 V CB 1.895 33.766 31.823 0.080 0.000 1.009 218 V HN 0.866 nan 8.190 nan 0.000 0.429 219 D N 4.277 124.698 120.400 0.035 0.000 2.277 219 D HA 0.596 5.237 4.640 0.000 0.000 0.250 219 D C -0.482 175.840 176.300 0.036 0.000 1.032 219 D CA -0.211 53.807 54.000 0.029 0.000 0.947 219 D CB 2.835 43.649 40.800 0.024 0.000 1.159 219 D HN 0.327 nan 8.370 nan 0.000 0.460 220 I N 1.772 122.364 120.570 0.036 0.000 2.389 220 I HA 0.260 4.431 4.170 0.000 0.000 0.288 220 I C -0.236 175.909 176.117 0.047 0.000 0.999 220 I CA -0.614 60.709 61.300 0.039 0.000 1.129 220 I CB 1.402 39.428 38.000 0.043 0.000 1.288 220 I HN 0.044 nan 8.210 nan 0.000 0.444 221 L N 5.961 127.209 121.223 0.040 0.000 2.322 221 L HA 0.426 4.766 4.340 0.000 0.000 0.279 221 L C -1.051 175.822 176.870 0.004 0.000 1.036 221 L CA -0.844 54.030 54.840 0.056 0.000 0.807 221 L CB 1.498 43.622 42.059 0.108 0.000 1.226 221 L HN 0.468 nan 8.230 nan 0.000 0.433 222 Y N 1.978 122.225 120.300 -0.087 0.000 2.342 222 Y HA 0.566 5.117 4.550 0.000 0.000 0.338 222 Y C 0.287 176.104 175.900 -0.137 0.000 0.965 222 Y CA -0.700 57.333 58.100 -0.113 0.000 1.159 222 Y CB 1.481 39.923 38.460 -0.029 0.000 1.157 222 Y HN 0.638 nan 8.280 nan 0.000 0.486 223 A N 5.241 127.768 122.820 -0.489 0.000 2.354 223 A HA 0.588 4.908 4.320 0.000 0.000 0.269 223 A C -1.156 176.323 177.584 -0.175 0.000 1.109 223 A CA 0.053 51.893 52.037 -0.327 0.000 0.800 223 A CB -0.076 18.731 19.000 -0.321 0.000 1.045 223 A HN 0.950 nan 8.150 nan 0.000 0.489 224 H N -0.350 118.686 119.070 -0.056 0.000 3.068 224 H HA 0.628 5.184 4.556 0.000 0.000 0.342 224 H C -3.374 171.880 175.328 -0.124 0.000 1.284 224 H CA -2.006 54.011 56.048 -0.052 0.000 1.181 224 H CB 0.517 30.278 29.762 -0.002 0.000 1.898 224 H HN 0.396 nan 8.280 nan 0.000 0.540 225 P HA 0.019 nan 4.420 nan 0.000 0.268 225 P C -0.241 176.935 177.300 -0.206 0.000 1.208 225 P CA 0.468 63.555 63.100 -0.022 0.000 0.777 225 P CB 0.444 32.180 31.700 0.060 0.000 0.875 226 D N -0.850 119.122 120.400 -0.714 0.000 2.800 226 D HA -0.138 4.502 4.640 0.000 0.000 0.232 226 D C 0.051 175.932 176.300 -0.699 0.000 1.137 226 D CA 0.980 54.567 54.000 -0.689 0.000 0.718 226 D CB -1.151 39.543 40.800 -0.177 0.000 1.084 226 D HN 0.395 nan 8.370 nan 0.000 0.432 227 D N -0.693 118.905 120.400 -1.337 0.000 2.363 227 D HA 0.282 4.922 4.640 0.000 0.000 0.240 227 D C 0.319 176.448 176.300 -0.285 0.000 1.236 227 D CA 0.442 54.011 54.000 -0.718 0.000 0.927 227 D CB 0.955 41.430 40.800 -0.541 0.000 1.150 227 D HN 0.091 nan 8.370 nan 0.000 0.458 228 T N -1.019 113.469 114.554 -0.109 0.000 2.940 228 T HA 0.302 4.652 4.350 0.000 0.000 0.288 228 T C 0.107 174.834 174.700 0.045 0.000 1.045 228 T CA -0.655 61.454 62.100 0.015 0.000 1.018 228 T CB 0.928 69.809 68.868 0.023 0.000 1.151 228 T HN 0.424 nan 8.240 nan 0.000 0.529 229 D N 0.960 121.393 120.400 0.055 0.000 2.433 229 D HA 0.015 4.656 4.640 0.000 0.000 0.211 229 D C 1.784 178.103 176.300 0.032 0.000 1.114 229 D CA 0.477 54.504 54.000 0.045 0.000 0.837 229 D CB -0.564 40.266 40.800 0.050 0.000 0.984 229 D HN 0.341 nan 8.370 nan 0.000 0.505 230 V N -1.358 118.574 119.914 0.031 0.000 3.041 230 V HA 0.048 4.168 4.120 0.000 0.000 0.260 230 V C 2.020 178.129 176.094 0.024 0.000 1.105 230 V CA 0.627 62.943 62.300 0.026 0.000 1.125 230 V CB -0.777 31.061 31.823 0.026 0.000 0.730 230 V HN 0.134 nan 8.190 nan 0.000 0.479 231 L N -0.448 120.790 121.223 0.026 0.000 2.209 231 L HA 0.041 4.381 4.340 0.000 0.000 0.207 231 L C 2.641 179.525 176.870 0.023 0.000 1.094 231 L CA 0.726 55.582 54.840 0.026 0.000 0.790 231 L CB -0.504 41.575 42.059 0.034 0.000 0.932 231 L HN 0.210 nan 8.230 nan 0.000 0.447 232 V N 0.664 120.590 119.914 0.020 0.000 2.237 232 V HA -0.317 3.804 4.120 0.000 0.000 0.245 232 V C 2.273 178.375 176.094 0.015 0.000 1.046 232 V CA 2.365 64.672 62.300 0.012 0.000 1.007 232 V CB -0.730 31.093 31.823 0.001 0.000 0.638 232 V HN 0.505 nan 8.190 nan 0.000 0.445 233 N N 0.497 119.208 118.700 0.017 0.000 2.037 233 N HA -0.237 4.504 4.740 0.000 0.000 0.196 233 N C 1.695 177.214 175.510 0.016 0.000 1.034 233 N CA 2.097 55.157 53.050 0.018 0.000 0.861 233 N CB -0.391 38.107 38.487 0.019 0.000 1.039 233 N HN 0.443 nan 8.380 nan 0.000 0.427 234 A N -0.204 122.626 122.820 0.016 0.000 1.969 234 A HA 0.109 4.429 4.320 0.000 0.000 0.218 234 A C 2.297 179.889 177.584 0.012 0.000 1.169 234 A CA 1.743 53.788 52.037 0.013 0.000 0.635 234 A CB -1.085 17.923 19.000 0.013 0.000 0.810 234 A HN 0.492 nan 8.150 nan 0.000 0.445 235 A N 0.114 122.942 122.820 0.014 0.000 1.873 235 A HA 0.007 4.327 4.320 0.000 0.000 0.215 235 A C 2.185 179.778 177.584 0.015 0.000 1.186 235 A CA 1.602 53.648 52.037 0.014 0.000 0.616 235 A CB -0.716 18.294 19.000 0.017 0.000 0.823 235 A HN 1.020 nan 8.150 nan 0.000 0.442 236 L N -1.103 120.130 121.223 0.016 0.000 2.093 236 L HA -0.162 4.178 4.340 0.000 0.000 0.208 236 L C 2.114 178.994 176.870 0.016 0.000 1.085 236 L CA 2.167 57.018 54.840 0.018 0.000 0.755 236 L CB -0.521 41.550 42.059 0.021 0.000 0.904 236 L HN 0.294 nan 8.230 nan 0.000 0.435 237 Q N 0.470 120.279 119.800 0.014 0.000 2.230 237 Q HA 0.032 4.373 4.340 0.000 0.000 0.202 237 Q C 2.107 178.113 176.000 0.010 0.000 0.963 237 Q CA 1.291 57.102 55.803 0.012 0.000 0.866 237 Q CB -0.314 28.431 28.738 0.011 0.000 0.931 237 Q HN 0.736 nan 8.270 nan 0.000 0.452 238 A N -0.146 122.679 122.820 0.009 0.000 2.278 238 A HA 0.372 4.692 4.320 0.000 0.000 0.212 238 A C 1.268 178.856 177.584 0.006 0.000 1.213 238 A CA 0.761 52.801 52.037 0.006 0.000 0.840 238 A CB -0.165 18.837 19.000 0.003 0.000 0.866 238 A HN 0.374 nan 8.150 nan 0.000 0.489 239 G N -1.680 107.126 108.800 0.010 0.000 2.142 239 G HA2 0.132 4.092 3.960 0.000 0.000 0.225 239 G HA3 0.132 4.092 3.960 0.000 0.000 0.225 239 G C 0.340 175.249 174.900 0.016 0.000 1.015 239 G CA 0.165 45.272 45.100 0.013 0.000 0.716 239 G HN 1.557 nan 8.290 nan 0.000 0.508 240 A N -0.258 122.572 122.820 0.018 0.000 2.477 240 A HA 0.632 4.952 4.320 0.000 0.000 0.246 240 A C 1.401 179.003 177.584 0.031 0.000 1.078 240 A CA 0.756 52.806 52.037 0.023 0.000 0.770 240 A CB 0.450 19.463 19.000 0.023 0.000 1.011 240 A HN 0.202 nan 8.150 nan 0.000 0.494 241 K N 1.529 121.951 120.400 0.037 0.000 2.284 241 K HA 0.135 4.455 4.320 0.000 0.000 0.198 241 K C 0.883 177.517 176.600 0.057 0.000 1.048 241 K CA 1.142 57.457 56.287 0.046 0.000 0.987 241 K CB 0.393 32.921 32.500 0.048 0.000 0.800 241 K HN 0.806 nan 8.250 nan 0.000 0.486 242 G N 0.411 109.245 108.800 0.058 0.000 2.660 242 G HA2 0.690 4.650 3.960 0.000 0.000 0.294 242 G HA3 0.690 4.650 3.960 0.000 0.000 0.294 242 G C -1.368 173.564 174.900 0.052 0.000 1.369 242 G CA -0.550 44.591 45.100 0.068 0.000 0.912 242 G HN -0.002 nan 8.290 nan 0.000 0.479 243 I N 1.381 121.976 120.570 0.041 0.000 2.534 243 I HA 0.243 4.413 4.170 0.000 0.000 0.286 243 I C -0.872 175.254 176.117 0.014 0.000 1.094 243 I CA -0.736 60.578 61.300 0.023 0.000 1.055 243 I CB 2.140 40.139 38.000 -0.002 0.000 1.225 243 I HN 0.163 nan 8.210 nan 0.000 0.435 244 I N 5.771 126.358 120.570 0.027 0.000 2.301 244 I HA 0.135 4.306 4.170 0.000 0.000 0.292 244 I C 0.373 176.493 176.117 0.004 0.000 1.046 244 I CA -0.089 61.216 61.300 0.008 0.000 1.282 244 I CB 0.399 38.410 38.000 0.019 0.000 1.409 244 I HN 0.519 nan 8.210 nan 0.000 0.484 245 H N 7.074 126.067 119.070 -0.128 0.000 2.761 245 H HA 0.393 4.949 4.556 0.000 0.000 0.284 245 H C -0.306 174.938 175.328 -0.140 0.000 1.105 245 H CA -0.540 55.422 56.048 -0.142 0.000 1.352 245 H CB 1.054 30.690 29.762 -0.210 0.000 1.423 245 H HN 0.689 nan 8.280 nan 0.000 0.464 246 A N 5.331 127.856 122.820 -0.493 0.000 2.805 246 A HA 0.301 4.621 4.320 0.000 0.000 0.301 246 A C 1.038 178.201 177.584 -0.702 0.000 1.557 246 A CA 0.060 51.825 52.037 -0.453 0.000 1.254 246 A CB -0.597 18.221 19.000 -0.303 0.000 1.114 246 A HN 0.823 nan 8.150 nan 0.000 0.553 247 G N 1.277 109.728 108.800 -0.581 0.000 2.616 247 G HA2 0.452 4.412 3.960 0.000 0.000 0.268 247 G HA3 0.452 4.412 3.960 0.000 0.000 0.268 247 G C 0.188 174.939 174.900 -0.247 0.000 1.213 247 G CA -0.793 44.066 45.100 -0.403 0.000 0.926 247 G HN 0.640 nan 8.290 nan 0.000 0.523 248 M N 1.295 120.822 119.600 -0.122 0.000 2.188 248 M HA 0.346 4.826 4.480 0.000 0.000 0.354 248 M C 1.350 177.624 176.300 -0.044 0.000 1.342 248 M CA 1.083 56.336 55.300 -0.078 0.000 1.117 248 M CB 0.775 33.367 32.600 -0.013 0.000 1.670 248 M HN 1.062 nan 8.290 nan 0.000 0.466 249 G N 2.861 111.633 108.800 -0.047 0.000 2.629 249 G HA2 -0.350 3.610 3.960 0.000 0.000 0.313 249 G HA3 -0.350 3.610 3.960 0.000 0.000 0.313 249 G C 0.327 175.210 174.900 -0.030 0.000 1.217 249 G CA 0.387 45.470 45.100 -0.028 0.000 0.994 249 G HN 0.767 nan 8.290 nan 0.000 0.549 250 N N 3.077 121.770 118.700 -0.013 0.000 3.254 250 N HA 0.420 5.160 4.740 0.000 0.000 0.308 250 N C 1.307 176.814 175.510 -0.005 0.000 1.281 250 N CA 1.549 54.593 53.050 -0.010 0.000 1.212 250 N CB -1.030 37.457 38.487 0.000 0.000 1.478 250 N HN 1.965 nan 8.380 nan 0.000 0.548 251 G N 1.153 109.940 108.800 -0.022 0.000 2.249 251 G HA2 -0.293 3.668 3.960 0.000 0.000 0.273 251 G HA3 -0.293 3.668 3.960 0.000 0.000 0.273 251 G C -0.253 174.679 174.900 0.053 0.000 1.036 251 G CA -0.180 44.916 45.100 -0.007 0.000 0.824 251 G HN 0.524 nan 8.290 nan 0.000 0.504 252 N N 1.117 119.846 118.700 0.048 0.000 2.498 252 N HA 0.563 5.303 4.740 0.000 0.000 0.287 252 N C -2.381 173.215 175.510 0.144 0.000 1.097 252 N CA -1.000 52.097 53.050 0.079 0.000 0.973 252 N CB 2.215 40.733 38.487 0.052 0.000 1.153 252 N HN 0.268 nan 8.380 nan 0.000 0.472 253 P HA 0.323 nan 4.420 nan 0.000 0.289 253 P C -0.941 176.443 177.300 0.139 0.000 1.302 253 P CA -0.627 62.571 63.100 0.162 0.000 0.923 253 P CB 1.204 32.845 31.700 -0.098 0.000 1.238 254 F N 2.940 122.892 119.950 0.005 0.000 2.495 254 F HA 0.220 4.747 4.527 0.000 0.000 0.365 254 F C -1.382 174.411 175.800 -0.013 0.000 1.090 254 F CA -1.908 56.089 58.000 -0.005 0.000 1.235 254 F CB -0.047 38.941 39.000 -0.020 0.000 1.119 254 F HN 0.255 nan 8.300 nan 0.000 0.562 255 P HA -0.276 nan 4.420 nan 0.000 0.218 255 P C 1.720 178.870 177.300 -0.249 0.000 1.152 255 P CA 1.470 64.333 63.100 -0.395 0.000 0.857 255 P CB 0.079 31.500 31.700 -0.466 0.000 0.787 256 L N -0.796 120.271 121.223 -0.260 0.000 2.027 256 L HA -0.113 4.227 4.340 0.000 0.000 0.206 256 L C 2.365 179.283 176.870 0.080 0.000 1.074 256 L CA 2.526 57.383 54.840 0.028 0.000 0.745 256 L CB -1.741 40.469 42.059 0.251 0.000 0.898 256 L HN 0.033 nan 8.230 nan 0.000 0.433 257 T N -2.391 112.248 114.554 0.143 0.000 2.995 257 T HA -0.207 4.143 4.350 0.000 0.000 0.269 257 T C 1.816 176.493 174.700 -0.039 0.000 1.091 257 T CA 1.429 63.558 62.100 0.047 0.000 1.128 257 T CB -0.245 68.652 68.868 0.047 0.000 0.891 257 T HN 0.579 nan 8.240 nan 0.000 0.492 258 Q N 0.666 120.450 119.800 -0.027 0.000 2.079 258 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 258 Q C 2.174 178.221 176.000 0.078 0.000 0.974 258 Q CA 1.909 57.721 55.803 0.015 0.000 0.840 258 Q CB -0.281 28.473 28.738 0.027 0.000 0.898 258 Q HN 0.765 nan 8.270 nan 0.000 0.430 259 N N -0.126 118.592 118.700 0.030 0.000 2.084 259 N HA -0.173 4.567 4.740 0.000 0.000 0.190 259 N C 1.855 177.392 175.510 0.046 0.000 1.030 259 N CA 0.915 53.984 53.050 0.031 0.000 0.849 259 N CB -0.224 38.268 38.487 0.009 0.000 1.012 259 N HN 0.313 nan 8.380 nan 0.000 0.423 260 A N 1.383 124.222 122.820 0.032 0.000 1.940 260 A HA -0.103 4.217 4.320 0.000 0.000 0.219 260 A C 2.139 179.743 177.584 0.033 0.000 1.176 260 A CA 1.143 53.197 52.037 0.028 0.000 0.631 260 A CB -0.686 18.325 19.000 0.018 0.000 0.814 260 A HN 0.189 nan 8.150 nan 0.000 0.446 261 L N -0.987 120.250 121.223 0.023 0.000 2.217 261 L HA -0.130 4.211 4.340 0.000 0.000 0.211 261 L C 2.545 179.583 176.870 0.280 0.000 1.107 261 L CA 1.516 56.363 54.840 0.011 0.000 0.783 261 L CB -0.360 41.525 42.059 -0.290 0.000 0.919 261 L HN 0.644 nan 8.230 nan 0.000 0.442 262 E N 0.261 120.650 120.200 0.314 0.000 2.107 262 E HA -0.190 4.160 4.350 0.000 0.000 0.191 262 E C 2.015 178.686 176.600 0.118 0.000 0.982 262 E CA 0.757 57.290 56.400 0.223 0.000 0.809 262 E CB 0.285 30.021 29.700 0.060 0.000 0.756 262 E HN 0.177 nan 8.360 nan 0.000 0.459 263 K N 0.487 120.938 120.400 0.085 0.000 2.057 263 K HA -0.029 4.291 4.320 0.000 0.000 0.206 263 K C 2.025 178.662 176.600 0.061 0.000 1.050 263 K CA 1.195 57.514 56.287 0.054 0.000 0.935 263 K CB -0.513 32.010 32.500 0.038 0.000 0.715 263 K HN 0.227 nan 8.250 nan 0.000 0.439 264 A N 1.018 123.881 122.820 0.071 0.000 2.066 264 A HA 0.038 4.358 4.320 0.000 0.000 0.218 264 A C 2.234 179.867 177.584 0.082 0.000 1.157 264 A CA 1.602 53.676 52.037 0.062 0.000 0.670 264 A CB -0.335 18.690 19.000 0.043 0.000 0.804 264 A HN 0.266 nan 8.150 nan 0.000 0.453 265 A N -0.188 122.708 122.820 0.127 0.000 2.021 265 A HA 0.020 4.341 4.320 0.000 0.000 0.216 265 A C 1.995 179.633 177.584 0.090 0.000 1.163 265 A CA 1.320 53.444 52.037 0.144 0.000 0.676 265 A CB -0.197 18.957 19.000 0.258 0.000 0.818 265 A HN 0.500 nan 8.150 nan 0.000 0.453 266 K N 0.034 120.474 120.400 0.068 0.000 2.243 266 K HA 0.059 4.379 4.320 0.000 0.000 0.201 266 K C 1.380 178.003 176.600 0.039 0.000 1.051 266 K CA 1.048 57.359 56.287 0.041 0.000 0.970 266 K CB 0.071 32.587 32.500 0.027 0.000 0.755 266 K HN 0.313 nan 8.250 nan 0.000 0.465 267 S N 0.163 115.889 115.700 0.043 0.000 2.650 267 S HA 0.075 4.546 4.470 0.000 0.000 0.219 267 S C 1.115 175.740 174.600 0.040 0.000 0.960 267 S CA 0.621 58.843 58.200 0.036 0.000 0.925 267 S CB 0.269 63.490 63.200 0.035 0.000 0.775 267 S HN 0.607 nan 8.310 nan 0.000 0.525 268 G N 0.731 109.560 108.800 0.048 0.000 2.176 268 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 268 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 268 G C 0.157 175.092 174.900 0.058 0.000 0.979 268 G CA 0.025 45.156 45.100 0.051 0.000 0.641 268 G HN 0.427 nan 8.290 nan 0.000 0.530 269 V N 1.310 121.261 119.914 0.061 0.000 2.530 269 V HA 0.414 4.534 4.120 0.000 0.000 0.282 269 V C 1.089 177.230 176.094 0.078 0.000 1.048 269 V CA -0.444 61.892 62.300 0.061 0.000 0.997 269 V CB 1.736 33.589 31.823 0.049 0.000 0.987 269 V HN 0.244 nan 8.190 nan 0.000 0.477 270 V N 6.384 126.348 119.914 0.083 0.000 2.427 270 V HA 0.181 4.301 4.120 0.000 0.000 0.268 270 V C 0.156 176.299 176.094 0.083 0.000 1.046 270 V CA -0.204 62.159 62.300 0.106 0.000 0.970 270 V CB 1.339 33.236 31.823 0.124 0.000 1.001 270 V HN 0.596 nan 8.190 nan 0.000 0.476 271 V N 5.362 125.322 119.914 0.077 0.000 2.333 271 V HA 0.655 4.775 4.120 0.000 0.000 0.274 271 V C 0.480 176.540 176.094 -0.056 0.000 1.028 271 V CA -0.372 61.894 62.300 -0.057 0.000 0.851 271 V CB 1.380 33.050 31.823 -0.256 0.000 1.000 271 V HN 0.947 nan 8.190 nan 0.000 0.456 272 A N 6.219 128.997 122.820 -0.070 0.000 2.271 272 A HA 0.663 4.983 4.320 0.000 0.000 0.317 272 A C 0.087 177.578 177.584 -0.155 0.000 1.245 272 A CA -0.714 51.257 52.037 -0.109 0.000 0.857 272 A CB 0.557 19.484 19.000 -0.122 0.000 1.175 272 A HN 0.784 nan 8.150 nan 0.000 0.512 273 R N 2.076 122.486 120.500 -0.150 0.000 2.248 273 R HA 0.410 4.750 4.340 0.000 0.000 0.328 273 R C 0.186 176.411 176.300 -0.125 0.000 1.067 273 R CA 0.064 56.105 56.100 -0.098 0.000 0.924 273 R CB 1.209 31.490 30.300 -0.032 0.000 1.013 273 R HN 0.752 nan 8.270 nan 0.000 0.454 274 S N 1.099 116.730 115.700 -0.115 0.000 2.841 274 S HA 0.566 5.036 4.470 0.000 0.000 0.274 274 S C -0.812 173.707 174.600 -0.134 0.000 1.044 274 S CA -0.519 57.602 58.200 -0.133 0.000 0.952 274 S CB 1.647 64.769 63.200 -0.131 0.000 1.331 274 S HN 0.453 nan 8.310 nan 0.000 0.610 275 S N -0.549 115.065 115.700 -0.144 0.000 2.536 275 S HA 0.394 4.864 4.470 0.000 0.000 0.271 275 S C 0.375 174.868 174.600 -0.178 0.000 1.134 275 S CA -0.688 57.415 58.200 -0.162 0.000 0.897 275 S CB 1.374 64.513 63.200 -0.102 0.000 1.094 275 S HN 0.751 nan 8.310 nan 0.000 0.473 276 R N 3.047 123.393 120.500 -0.258 0.000 2.236 276 R HA 0.082 4.422 4.340 0.000 0.000 0.208 276 R C 1.239 177.485 176.300 -0.090 0.000 1.036 276 R CA 1.105 57.048 56.100 -0.261 0.000 1.001 276 R CB -0.954 28.968 30.300 -0.630 0.000 0.896 276 R HN 0.469 nan 8.270 nan 0.000 0.464 277 V N 1.161 121.021 119.914 -0.089 0.000 2.278 277 V HA -0.231 3.889 4.120 0.000 0.000 0.251 277 V C 2.014 178.093 176.094 -0.025 0.000 1.062 277 V CA 2.707 64.979 62.300 -0.046 0.000 1.038 277 V CB -0.705 31.089 31.823 -0.048 0.000 0.646 277 V HN 0.813 nan 8.190 nan 0.000 0.447 278 G N -1.040 107.742 108.800 -0.030 0.000 2.352 278 G HA2 -0.168 3.792 3.960 0.000 0.000 0.204 278 G HA3 -0.168 3.792 3.960 0.000 0.000 0.204 278 G C 0.296 175.180 174.900 -0.026 0.000 1.004 278 G CA 0.647 45.732 45.100 -0.024 0.000 0.648 278 G HN 1.418 nan 8.290 nan 0.000 0.491 279 S N -1.054 114.633 115.700 -0.022 0.000 2.615 279 S HA 0.922 5.392 4.470 0.000 0.000 0.269 279 S C 0.294 174.887 174.600 -0.011 0.000 1.161 279 S CA 0.670 58.861 58.200 -0.015 0.000 0.817 279 S CB 1.754 64.950 63.200 -0.007 0.000 1.131 279 S HN 2.525 nan 8.310 nan 0.000 0.467 280 G N 0.465 109.263 108.800 -0.002 0.000 2.710 280 G HA2 0.253 4.213 3.960 0.000 0.000 0.668 280 G HA3 0.253 4.213 3.960 0.000 0.000 0.668 280 G C -0.343 174.557 174.900 0.000 0.000 1.320 280 G CA -0.261 44.840 45.100 0.001 0.000 0.860 280 G HN 1.902 nan 8.290 nan 0.000 0.538 281 S N -1.012 114.691 115.700 0.005 0.000 2.489 281 S HA 0.718 5.188 4.470 0.000 0.000 0.291 281 S C 0.457 175.054 174.600 -0.005 0.000 1.151 281 S CA 0.524 58.728 58.200 0.007 0.000 1.082 281 S CB 1.057 64.269 63.200 0.020 0.000 1.019 281 S HN 1.222 nan 8.310 nan 0.000 0.492 282 T N 4.503 119.046 114.554 -0.018 0.000 2.891 282 T HA 0.316 4.666 4.350 0.000 0.000 0.315 282 T C 0.468 175.160 174.700 -0.013 0.000 1.054 282 T CA -0.535 61.550 62.100 -0.026 0.000 0.958 282 T CB -0.196 68.639 68.868 -0.054 0.000 1.008 282 T HN 0.826 nan 8.240 nan 0.000 0.521 283 T N 2.160 116.715 114.554 0.002 0.000 2.856 283 T HA 0.271 4.621 4.350 0.000 0.000 0.306 283 T C 0.241 174.952 174.700 0.019 0.000 1.062 283 T CA -0.819 61.288 62.100 0.013 0.000 1.083 283 T CB 0.718 69.595 68.868 0.016 0.000 0.984 283 T HN 0.461 nan 8.240 nan 0.000 0.542 284 Q N 1.029 120.844 119.800 0.026 0.000 2.306 284 Q HA 0.209 4.550 4.340 0.000 0.000 0.241 284 Q C 0.167 176.182 176.000 0.025 0.000 0.948 284 Q CA -0.385 55.437 55.803 0.031 0.000 0.886 284 Q CB 0.699 29.460 28.738 0.038 0.000 1.227 284 Q HN 1.004 nan 8.270 nan 0.000 0.457 285 E N -1.028 119.186 120.200 0.023 0.000 2.222 285 E HA -0.295 4.055 4.350 0.000 0.000 0.189 285 E C -1.226 175.383 176.600 0.014 0.000 1.415 285 E CA 0.511 56.920 56.400 0.016 0.000 0.689 285 E CB -1.569 28.139 29.700 0.013 0.000 1.107 285 E HN 0.594 nan 8.360 nan 0.000 0.350 286 A N 1.920 124.750 122.820 0.017 0.000 3.324 286 A HA 0.339 4.660 4.320 0.000 0.000 0.196 286 A C 1.325 178.917 177.584 0.014 0.000 1.506 286 A CA 0.270 52.316 52.037 0.015 0.000 1.687 286 A CB 0.210 19.220 19.000 0.017 0.000 1.570 286 A HN 0.270 nan 8.150 nan 0.000 0.533 287 E N -0.807 119.404 120.200 0.017 0.000 2.170 287 E HA 0.082 4.432 4.350 0.000 0.000 0.191 287 E C 0.253 176.864 176.600 0.018 0.000 0.981 287 E CA 0.782 57.191 56.400 0.015 0.000 0.830 287 E CB 0.442 30.152 29.700 0.016 0.000 0.775 287 E HN 0.355 nan 8.360 nan 0.000 0.470 288 V N 1.283 121.218 119.914 0.035 0.000 2.427 288 V HA 0.177 4.298 4.120 0.000 0.000 0.286 288 V C -0.821 175.286 176.094 0.022 0.000 1.034 288 V CA -0.738 61.588 62.300 0.043 0.000 0.893 288 V CB 1.707 33.597 31.823 0.112 0.000 0.982 288 V HN -0.084 nan 8.190 nan 0.000 0.452 289 D N 4.525 124.909 120.400 -0.026 0.000 2.393 289 D HA 0.215 4.855 4.640 0.000 0.000 0.232 289 D C 0.711 176.947 176.300 -0.107 0.000 1.192 289 D CA 0.008 53.976 54.000 -0.053 0.000 0.882 289 D CB 1.172 41.930 40.800 -0.069 0.000 1.038 289 D HN 0.696 nan 8.370 nan 0.000 0.499 290 D N 3.051 123.424 120.400 -0.046 0.000 2.149 290 D HA -0.104 4.536 4.640 0.000 0.000 0.201 290 D C 1.569 177.814 176.300 -0.091 0.000 0.972 290 D CA 0.745 54.715 54.000 -0.050 0.000 0.835 290 D CB 0.468 41.317 40.800 0.081 0.000 0.966 290 D HN 0.451 nan 8.370 nan 0.000 0.476 291 K N 1.029 121.396 120.400 -0.055 0.000 1.991 291 K HA -0.134 4.186 4.320 0.000 0.000 0.212 291 K C 2.144 178.689 176.600 -0.091 0.000 1.049 291 K CA 0.911 57.170 56.287 -0.047 0.000 0.932 291 K CB -0.045 32.440 32.500 -0.026 0.000 0.717 291 K HN -0.041 nan 8.250 nan 0.000 0.441 292 K N 1.172 121.506 120.400 -0.110 0.000 2.103 292 K HA -0.144 4.176 4.320 0.000 0.000 0.207 292 K C 1.889 178.367 176.600 -0.203 0.000 1.048 292 K CA 1.302 57.512 56.287 -0.128 0.000 0.930 292 K CB 0.026 32.460 32.500 -0.111 0.000 0.716 292 K HN 0.137 nan 8.250 nan 0.000 0.444 293 L N -1.077 119.936 121.223 -0.349 0.000 2.416 293 L HA 0.131 4.472 4.340 0.000 0.000 0.216 293 L C 1.152 177.672 176.870 -0.583 0.000 1.098 293 L CA 0.559 55.041 54.840 -0.596 0.000 0.840 293 L CB 0.213 41.609 42.059 -1.104 0.000 0.981 293 L HN 0.517 nan 8.230 nan 0.000 0.462 294 G N -0.146 108.437 108.800 -0.361 0.000 2.140 294 G HA2 -0.234 3.726 3.960 0.000 0.000 0.211 294 G HA3 -0.234 3.726 3.960 0.000 0.000 0.211 294 G C -0.094 174.887 174.900 0.136 0.000 1.013 294 G CA -0.461 44.582 45.100 -0.095 0.000 0.705 294 G HN 0.050 nan 8.290 nan 0.000 0.508 295 F N -0.938 119.016 119.950 0.007 0.000 2.461 295 F HA 0.855 5.382 4.527 0.000 0.000 0.332 295 F C 0.691 176.501 175.800 0.017 0.000 1.073 295 F CA -2.231 55.772 58.000 0.005 0.000 1.017 295 F CB 1.411 40.401 39.000 -0.016 0.000 1.301 295 F HN -0.009 nan 8.300 nan 0.000 0.492 296 V N 0.403 120.451 119.914 0.223 0.000 2.769 296 V HA 0.788 4.908 4.120 0.000 0.000 0.312 296 V C -0.750 175.348 176.094 0.007 0.000 1.061 296 V CA -1.042 61.333 62.300 0.124 0.000 0.931 296 V CB 1.893 33.814 31.823 0.164 0.000 1.010 296 V HN 0.904 nan 8.190 nan 0.000 0.433 297 A N 2.084 124.892 122.820 -0.020 0.000 2.276 297 A HA 0.543 4.863 4.320 0.000 0.000 0.316 297 A C 0.949 178.378 177.584 -0.259 0.000 1.229 297 A CA 0.261 52.244 52.037 -0.090 0.000 0.851 297 A CB 0.930 19.924 19.000 -0.010 0.000 1.165 297 A HN 1.095 nan 8.150 nan 0.000 0.513 298 T N -0.043 114.252 114.554 -0.432 0.000 3.163 298 T HA 0.093 4.444 4.350 0.000 0.000 0.260 298 T C 0.716 175.302 174.700 -0.189 0.000 1.156 298 T CA 0.999 62.684 62.100 -0.692 0.000 1.072 298 T CB -0.710 67.771 68.868 -0.645 0.000 0.937 298 T HN 0.856 nan 8.240 nan 0.000 0.528 299 E N 0.609 120.764 120.200 -0.075 0.000 3.401 299 E HA -0.270 4.080 4.350 0.000 0.000 0.352 299 E C 0.292 176.909 176.600 0.027 0.000 1.523 299 E CA 1.183 57.593 56.400 0.017 0.000 1.794 299 E CB -1.615 28.134 29.700 0.082 0.000 1.792 299 E HN 0.374 nan 8.360 nan 0.000 0.471 300 S N 1.118 116.859 115.700 0.068 0.000 3.864 300 S HA 0.333 4.803 4.470 0.000 0.000 0.202 300 S C -0.528 174.104 174.600 0.052 0.000 1.402 300 S CA 0.055 58.288 58.200 0.055 0.000 1.072 300 S CB -0.953 62.288 63.200 0.068 0.000 1.383 300 S HN 0.210 nan 8.310 nan 0.000 0.458 301 L N 2.728 123.965 121.223 0.023 0.000 2.472 301 L HA 0.452 4.792 4.340 0.000 0.000 0.260 301 L C -0.326 176.513 176.870 -0.051 0.000 0.963 301 L CA -1.139 53.695 54.840 -0.011 0.000 0.829 301 L CB 1.961 44.050 42.059 0.050 0.000 1.348 301 L HN 0.341 nan 8.230 nan 0.000 0.408 302 N N 1.907 120.558 118.700 -0.081 0.000 2.381 302 N HA 0.306 5.046 4.740 0.000 0.000 0.254 302 N C -2.345 173.125 175.510 -0.066 0.000 1.264 302 N CA -1.660 51.346 53.050 -0.073 0.000 0.942 302 N CB 0.250 38.694 38.487 -0.072 0.000 1.190 302 N HN 0.160 nan 8.380 nan 0.000 0.495 303 P HA -0.210 nan 4.420 nan 0.000 0.216 303 P C 1.291 178.593 177.300 0.003 0.000 1.153 303 P CA 1.906 64.990 63.100 -0.027 0.000 0.858 303 P CB 0.050 31.740 31.700 -0.017 0.000 0.789 304 Q N -0.280 119.518 119.800 -0.004 0.000 2.311 304 Q HA -0.080 4.261 4.340 0.000 0.000 0.203 304 Q C 1.559 177.560 176.000 0.002 0.000 0.954 304 Q CA 1.472 57.290 55.803 0.025 0.000 0.885 304 Q CB -0.532 28.224 28.738 0.030 0.000 0.963 304 Q HN 0.274 nan 8.270 nan 0.000 0.471 305 K N 0.464 120.794 120.400 -0.117 0.000 2.242 305 K HA 0.209 4.529 4.320 0.000 0.000 0.200 305 K C 2.151 178.663 176.600 -0.146 0.000 1.050 305 K CA 0.644 56.730 56.287 -0.334 0.000 0.981 305 K CB 0.105 32.148 32.500 -0.761 0.000 0.795 305 K HN 0.226 nan 8.250 nan 0.000 0.477 306 A N 1.925 124.749 122.820 0.006 0.000 1.972 306 A HA -0.194 4.127 4.320 0.000 0.000 0.219 306 A C 2.065 179.835 177.584 0.310 0.000 1.169 306 A CA 1.385 53.574 52.037 0.255 0.000 0.635 306 A CB -0.431 18.634 19.000 0.108 0.000 0.810 306 A HN 0.231 nan 8.150 nan 0.000 0.446 307 R N -0.225 120.389 120.500 0.189 0.000 2.066 307 R HA -0.087 4.253 4.340 0.000 0.000 0.232 307 R C 1.828 178.272 176.300 0.240 0.000 1.131 307 R CA 1.831 58.049 56.100 0.197 0.000 0.955 307 R CB -0.527 29.863 30.300 0.150 0.000 0.851 307 R HN 0.247 nan 8.270 nan 0.000 0.432 308 V N 1.778 121.866 119.914 0.290 0.000 2.332 308 V HA -0.276 3.844 4.120 0.000 0.000 0.248 308 V C 2.490 178.726 176.094 0.236 0.000 1.055 308 V CA 1.786 64.304 62.300 0.362 0.000 1.038 308 V CB -0.520 31.578 31.823 0.458 0.000 0.651 308 V HN 0.406 nan 8.190 nan 0.000 0.450 309 L N -0.933 120.451 121.223 0.268 0.000 2.056 309 L HA -0.150 4.190 4.340 0.000 0.000 0.207 309 L C 2.418 179.196 176.870 -0.153 0.000 1.078 309 L CA 1.606 56.430 54.840 -0.027 0.000 0.749 309 L CB -0.268 41.779 42.059 -0.021 0.000 0.901 309 L HN 0.342 nan 8.230 nan 0.000 0.433 310 L N -0.710 120.562 121.223 0.080 0.000 2.046 310 L HA -0.285 4.055 4.340 0.000 0.000 0.208 310 L C 2.605 179.509 176.870 0.056 0.000 1.077 310 L CA 1.542 56.457 54.840 0.125 0.000 0.747 310 L CB -0.143 42.082 42.059 0.277 0.000 0.896 310 L HN 0.348 nan 8.230 nan 0.000 0.432 311 M N -0.658 118.988 119.600 0.076 0.000 2.065 311 M HA -0.306 4.174 4.480 0.000 0.000 0.259 311 M C 2.230 178.527 176.300 -0.006 0.000 1.069 311 M CA 1.882 57.226 55.300 0.074 0.000 1.110 311 M CB -0.381 32.310 32.600 0.151 0.000 1.328 311 M HN 0.222 nan 8.290 nan 0.000 0.405 312 L N -0.477 120.658 121.223 -0.146 0.000 2.079 312 L HA -0.207 4.133 4.340 0.000 0.000 0.210 312 L C 2.778 179.436 176.870 -0.352 0.000 1.081 312 L CA 1.192 55.773 54.840 -0.432 0.000 0.752 312 L CB -0.904 40.514 42.059 -1.068 0.000 0.896 312 L HN 0.350 nan 8.230 nan 0.000 0.433 313 A N 0.072 122.744 122.820 -0.246 0.000 1.902 313 A HA -0.175 4.145 4.320 0.000 0.000 0.217 313 A C 2.202 179.845 177.584 0.100 0.000 1.181 313 A CA 1.355 53.428 52.037 0.059 0.000 0.623 313 A CB -0.693 18.311 19.000 0.007 0.000 0.818 313 A HN 0.381 nan 8.150 nan 0.000 0.443 314 L N 0.283 121.540 121.223 0.056 0.000 2.265 314 L HA -0.131 4.209 4.340 0.000 0.000 0.215 314 L C 2.694 179.608 176.870 0.073 0.000 1.117 314 L CA 1.538 56.420 54.840 0.071 0.000 0.782 314 L CB -0.637 41.462 42.059 0.067 0.000 0.914 314 L HN 0.681 nan 8.230 nan 0.000 0.441 315 T N -2.673 111.926 114.554 0.075 0.000 3.113 315 T HA -0.112 4.238 4.350 0.000 0.000 0.263 315 T C 1.257 176.014 174.700 0.095 0.000 1.143 315 T CA 0.826 62.975 62.100 0.083 0.000 1.090 315 T CB -0.100 68.820 68.868 0.086 0.000 0.922 315 T HN 0.554 nan 8.240 nan 0.000 0.521 316 K N -0.917 119.552 120.400 0.115 0.000 2.562 316 K HA 0.411 4.732 4.320 0.000 0.000 0.201 316 K C 0.048 176.694 176.600 0.077 0.000 1.131 316 K CA -0.591 55.752 56.287 0.093 0.000 1.059 316 K CB 1.032 33.590 32.500 0.098 0.000 0.913 316 K HN 0.144 nan 8.250 nan 0.000 0.563 317 T N -1.070 113.533 114.554 0.082 0.000 2.726 317 T HA 0.210 4.561 4.350 0.000 0.000 0.314 317 T C -1.276 173.471 174.700 0.078 0.000 1.836 317 T CA -0.409 61.734 62.100 0.072 0.000 0.999 317 T CB 1.320 70.231 68.868 0.073 0.000 1.800 317 T HN -0.048 nan 8.240 nan 0.000 0.507 318 S N 1.038 116.781 115.700 0.072 0.000 3.051 318 S HA 0.243 4.713 4.470 0.000 0.000 0.250 318 S C -0.810 173.837 174.600 0.078 0.000 0.906 318 S CA -0.516 57.731 58.200 0.078 0.000 1.234 318 S CB 0.396 63.637 63.200 0.068 0.000 1.175 318 S HN 0.767 nan 8.310 nan 0.000 0.635 319 D N 1.969 122.415 120.400 0.075 0.000 2.308 319 D HA 0.243 4.883 4.640 0.000 0.000 0.251 319 D C 1.237 177.590 176.300 0.090 0.000 1.127 319 D CA -0.280 53.763 54.000 0.071 0.000 0.876 319 D CB 0.731 41.566 40.800 0.058 0.000 1.176 319 D HN -0.030 nan 8.370 nan 0.000 0.446 320 R N 2.722 123.275 120.500 0.089 0.000 2.083 320 R HA -0.206 4.134 4.340 0.000 0.000 0.237 320 R C 1.309 177.674 176.300 0.108 0.000 1.137 320 R CA 1.562 57.727 56.100 0.107 0.000 0.951 320 R CB 0.033 30.386 30.300 0.090 0.000 0.851 320 R HN 0.542 nan 8.270 nan 0.000 0.434 321 E N -0.150 120.099 120.200 0.082 0.000 2.077 321 E HA -0.134 4.216 4.350 0.000 0.000 0.193 321 E C 1.726 178.379 176.600 0.089 0.000 0.989 321 E CA 1.657 58.103 56.400 0.078 0.000 0.800 321 E CB -0.126 29.607 29.700 0.055 0.000 0.746 321 E HN 0.476 nan 8.360 nan 0.000 0.452 322 A N 0.030 122.901 122.820 0.085 0.000 1.929 322 A HA -0.093 4.227 4.320 0.000 0.000 0.216 322 A C 2.193 179.846 177.584 0.116 0.000 1.176 322 A CA 0.984 53.072 52.037 0.084 0.000 0.628 322 A CB -0.461 18.579 19.000 0.068 0.000 0.816 322 A HN 0.257 nan 8.150 nan 0.000 0.444 323 I N -0.788 119.866 120.570 0.141 0.000 2.252 323 I HA -0.239 3.931 4.170 0.000 0.000 0.245 323 I C 2.708 178.985 176.117 0.267 0.000 1.102 323 I CA 1.617 63.026 61.300 0.183 0.000 1.385 323 I CB -0.181 37.946 38.000 0.213 0.000 1.064 323 I HN 0.404 nan 8.210 nan 0.000 0.414 324 Q N 1.426 121.381 119.800 0.258 0.000 2.124 324 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 324 Q C 2.143 178.288 176.000 0.241 0.000 0.977 324 Q CA 1.705 57.677 55.803 0.281 0.000 0.850 324 Q CB -0.175 28.672 28.738 0.181 0.000 0.901 324 Q HN 0.106 nan 8.270 nan 0.000 0.429 325 K N 0.170 120.671 120.400 0.168 0.000 2.097 325 K HA -0.068 4.253 4.320 0.000 0.000 0.206 325 K C 1.957 178.647 176.600 0.150 0.000 1.049 325 K CA 1.190 57.553 56.287 0.127 0.000 0.933 325 K CB -0.286 32.264 32.500 0.084 0.000 0.717 325 K HN 0.392 nan 8.250 nan 0.000 0.442 326 I N -0.176 120.498 120.570 0.174 0.000 2.252 326 I HA -0.251 3.919 4.170 0.000 0.000 0.245 326 I C 1.920 178.171 176.117 0.224 0.000 1.102 326 I CA 0.961 62.396 61.300 0.225 0.000 1.385 326 I CB -0.264 37.829 38.000 0.154 0.000 1.064 326 I HN -0.021 nan 8.210 nan 0.000 0.414 327 F N 0.924 121.014 119.950 0.233 0.000 2.293 327 F HA -0.139 4.389 4.527 0.000 0.000 0.300 327 F C 2.528 178.423 175.800 0.159 0.000 1.086 327 F CA 1.090 59.209 58.000 0.199 0.000 1.375 327 F CB -0.431 38.658 39.000 0.147 0.000 1.045 327 F HN -0.043 nan 8.300 nan 0.000 0.516 328 S N -1.588 114.284 115.700 0.287 0.000 2.593 328 S HA 0.003 4.473 4.470 0.000 0.000 0.217 328 S C 1.678 176.340 174.600 0.103 0.000 0.966 328 S CA 0.843 59.147 58.200 0.174 0.000 0.914 328 S CB -0.093 63.185 63.200 0.130 0.000 0.776 328 S HN 0.309 nan 8.310 nan 0.000 0.523 329 T N 0.165 114.776 114.554 0.096 0.000 3.087 329 T HA 0.269 4.619 4.350 0.000 0.000 0.237 329 T C 0.311 174.908 174.700 -0.172 0.000 0.990 329 T CA 0.323 62.370 62.100 -0.088 0.000 1.160 329 T CB -0.059 68.672 68.868 -0.227 0.000 0.923 329 T HN 0.238 nan 8.240 nan 0.000 0.442 330 Y N 0.000 120.359 120.300 0.098 0.000 2.660 330 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 330 Y CA 0.000 58.173 58.100 0.121 0.000 1.940 330 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 330 Y HN 0.000 nan 8.280 nan 0.000 0.758