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 2gz2_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.670 174.900 -0.383 0.000 0.946 2 G CA 0.000 44.883 45.100 -0.362 0.000 0.502 3 Y N -0.491 119.773 120.300 -0.060 0.000 2.528 3 Y HA 0.663 5.214 4.550 0.002 0.000 0.335 3 Y C 0.767 176.636 175.900 -0.052 0.000 1.093 3 Y CA -0.703 57.368 58.100 -0.048 0.000 1.134 3 Y CB 2.310 40.736 38.460 -0.057 0.000 1.253 3 Y HN 0.359 nan 8.280 nan 0.000 0.478 4 T N 3.001 117.639 114.554 0.141 0.000 2.728 4 T HA 0.480 4.831 4.350 0.002 0.000 0.296 4 T C -0.499 174.225 174.700 0.040 0.000 0.940 4 T CA -0.459 61.668 62.100 0.046 0.000 1.013 4 T CB -0.112 68.772 68.868 0.027 0.000 0.912 4 T HN 0.303 nan 8.240 nan 0.000 0.484 5 V N 2.678 122.584 119.914 -0.014 0.000 2.547 5 V HA 0.847 4.968 4.120 0.002 0.000 0.299 5 V C 0.115 176.185 176.094 -0.040 0.000 1.040 5 V CA -1.038 61.250 62.300 -0.021 0.000 0.913 5 V CB 1.646 33.450 31.823 -0.032 0.000 0.992 5 V HN 0.982 nan 8.190 nan 0.000 0.449 6 A N 3.598 126.422 122.820 0.007 0.000 2.356 6 A HA 0.817 5.139 4.320 0.002 0.000 0.310 6 A C -0.961 176.637 177.584 0.022 0.000 1.075 6 A CA -0.538 51.502 52.037 0.003 0.000 0.746 6 A CB 1.675 20.688 19.000 0.021 0.000 1.221 6 A HN 0.654 nan 8.150 nan 0.000 0.443 7 V N 3.312 123.253 119.914 0.045 0.000 2.347 7 V HA 0.326 4.447 4.120 0.002 0.000 0.280 7 V C -0.187 175.862 176.094 -0.076 0.000 1.021 7 V CA -0.466 61.843 62.300 0.015 0.000 0.847 7 V CB 1.214 33.072 31.823 0.058 0.000 0.990 7 V HN 0.608 nan 8.190 nan 0.000 0.444 8 V N 4.191 123.987 119.914 -0.198 0.000 2.364 8 V HA 0.711 4.832 4.120 0.002 0.000 0.272 8 V C 1.035 177.031 176.094 -0.162 0.000 1.036 8 V CA 0.512 62.641 62.300 -0.285 0.000 0.880 8 V CB 0.670 32.075 31.823 -0.697 0.000 0.991 8 V HN 1.191 nan 8.190 nan 0.000 0.460 9 G N 4.153 112.888 108.800 -0.108 0.000 2.207 9 G HA2 -0.095 3.866 3.960 0.002 0.000 0.216 9 G HA3 -0.095 3.866 3.960 0.002 0.000 0.216 9 G C 0.799 175.650 174.900 -0.082 0.000 1.053 9 G CA 0.254 45.317 45.100 -0.063 0.000 0.764 9 G HN 1.245 nan 8.290 nan 0.000 0.495 10 A N -0.181 122.563 122.820 -0.126 0.000 1.972 10 A HA 0.126 4.447 4.320 0.002 0.000 0.219 10 A C 2.594 180.058 177.584 -0.199 0.000 1.169 10 A CA 2.782 54.682 52.037 -0.228 0.000 0.635 10 A CB -0.652 18.106 19.000 -0.403 0.000 0.810 10 A HN 1.638 nan 8.150 nan 0.000 0.446 11 T N -2.680 111.799 114.554 -0.125 0.000 3.055 11 T HA 0.296 4.647 4.350 0.002 0.000 0.265 11 T C 1.154 175.818 174.700 -0.060 0.000 1.111 11 T CA 0.539 62.586 62.100 -0.089 0.000 1.118 11 T CB -0.479 68.355 68.868 -0.057 0.000 0.909 11 T HN 0.443 nan 8.240 nan 0.000 0.501 12 G N 0.227 108.997 108.800 -0.050 0.000 2.653 12 G HA2 0.491 4.452 3.960 0.002 0.000 0.265 12 G HA3 0.491 4.452 3.960 0.002 0.000 0.265 12 G C 1.257 176.143 174.900 -0.024 0.000 1.237 12 G CA -0.268 44.816 45.100 -0.026 0.000 0.946 12 G HN 0.336 nan 8.290 nan 0.000 0.522 13 A N -0.987 121.829 122.820 -0.008 0.000 1.865 13 A HA -0.027 4.294 4.320 0.002 0.000 0.217 13 A C 2.540 180.124 177.584 -0.001 0.000 1.191 13 A CA 2.137 54.172 52.037 -0.003 0.000 0.623 13 A CB -0.759 18.245 19.000 0.006 0.000 0.826 13 A HN 0.519 nan 8.150 nan 0.000 0.444 14 V N -0.221 119.697 119.914 0.008 0.000 2.379 14 V HA -0.113 4.008 4.120 0.002 0.000 0.245 14 V C 2.827 178.926 176.094 0.008 0.000 1.044 14 V CA 1.818 64.128 62.300 0.018 0.000 1.036 14 V CB -1.398 30.444 31.823 0.032 0.000 0.664 14 V HN 0.620 nan 8.190 nan 0.000 0.453 15 G N -0.302 108.491 108.800 -0.012 0.000 2.450 15 G HA2 -0.225 3.737 3.960 0.002 0.000 0.220 15 G HA3 -0.225 3.737 3.960 0.002 0.000 0.220 15 G C 1.717 176.575 174.900 -0.070 0.000 1.130 15 G CA 1.095 46.168 45.100 -0.044 0.000 0.760 15 G HN 0.603 nan 8.290 nan 0.000 0.557 16 A N -0.150 122.634 122.820 -0.060 0.000 1.929 16 A HA 0.003 4.324 4.320 0.002 0.000 0.216 16 A C 2.383 179.956 177.584 -0.019 0.000 1.176 16 A CA 1.685 53.686 52.037 -0.059 0.000 0.628 16 A CB -0.228 18.744 19.000 -0.045 0.000 0.816 16 A HN 0.294 nan 8.150 nan 0.000 0.444 17 Q N -0.887 118.915 119.800 0.004 0.000 2.230 17 Q HA 0.014 4.355 4.340 0.002 0.000 0.202 17 Q C 1.965 178.001 176.000 0.059 0.000 0.963 17 Q CA 1.101 56.922 55.803 0.031 0.000 0.866 17 Q CB -0.433 28.329 28.738 0.040 0.000 0.931 17 Q HN 0.761 nan 8.270 nan 0.000 0.452 18 M N -0.443 119.187 119.600 0.051 0.000 2.175 18 M HA -0.103 4.379 4.480 0.002 0.000 0.264 18 M C 1.947 178.313 176.300 0.111 0.000 1.063 18 M CA 1.101 56.449 55.300 0.079 0.000 1.119 18 M CB -0.065 32.568 32.600 0.055 0.000 1.377 18 M HN 0.125 nan 8.290 nan 0.000 0.415 19 I N -0.421 120.195 120.570 0.077 0.000 2.163 19 I HA -0.290 3.881 4.170 0.002 0.000 0.240 19 I C 2.396 178.600 176.117 0.146 0.000 1.081 19 I CA 1.081 62.477 61.300 0.160 0.000 1.353 19 I CB -0.322 37.712 38.000 0.057 0.000 1.054 19 I HN 0.147 nan 8.210 nan 0.000 0.407 20 K N 0.601 121.042 120.400 0.068 0.000 2.113 20 K HA -0.175 4.146 4.320 0.002 0.000 0.208 20 K C 2.031 178.663 176.600 0.052 0.000 1.047 20 K CA 1.739 58.046 56.287 0.033 0.000 0.928 20 K CB -0.087 32.422 32.500 0.015 0.000 0.716 20 K HN 0.111 nan 8.250 nan 0.000 0.446 21 M N -0.247 119.414 119.600 0.102 0.000 2.236 21 M HA -0.017 4.464 4.480 0.002 0.000 0.266 21 M C 2.056 178.463 176.300 0.178 0.000 1.070 21 M CA 1.219 56.606 55.300 0.145 0.000 1.137 21 M CB -0.615 32.121 32.600 0.228 0.000 1.378 21 M HN 0.135 nan 8.290 nan 0.000 0.426 22 L N -0.270 121.082 121.223 0.214 0.000 2.093 22 L HA -0.196 4.146 4.340 0.002 0.000 0.208 22 L C 2.287 179.325 176.870 0.281 0.000 1.085 22 L CA 1.123 56.138 54.840 0.293 0.000 0.755 22 L CB -0.502 41.797 42.059 0.401 0.000 0.904 22 L HN 0.351 nan 8.230 nan 0.000 0.435 23 E N 0.156 120.422 120.200 0.109 0.000 2.085 23 E HA -0.246 4.105 4.350 0.002 0.000 0.194 23 E C 1.608 178.170 176.600 -0.064 0.000 0.994 23 E CA 1.288 57.571 56.400 -0.194 0.000 0.801 23 E CB 0.016 29.543 29.700 -0.288 0.000 0.743 23 E HN 0.504 nan 8.360 nan 0.000 0.453 24 E N 0.378 120.579 120.200 0.001 0.000 2.465 24 E HA 0.070 4.421 4.350 0.002 0.000 0.191 24 E C 0.090 176.720 176.600 0.049 0.000 1.053 24 E CA -0.336 56.065 56.400 0.002 0.000 0.869 24 E CB 0.626 30.311 29.700 -0.026 0.000 0.977 24 E HN -0.082 nan 8.360 nan 0.000 0.483 25 S N -0.026 115.738 115.700 0.107 0.000 2.603 25 S HA 0.044 4.515 4.470 0.002 0.000 0.268 25 S C 1.444 176.120 174.600 0.127 0.000 1.317 25 S CA -0.096 58.194 58.200 0.151 0.000 1.012 25 S CB 1.001 64.315 63.200 0.190 0.000 0.926 25 S HN 0.298 nan 8.310 nan 0.000 0.539 26 T N 1.962 116.599 114.554 0.139 0.000 3.067 26 T HA 0.145 4.496 4.350 0.002 0.000 0.257 26 T C 0.746 175.523 174.700 0.129 0.000 1.105 26 T CA -0.167 62.008 62.100 0.125 0.000 1.104 26 T CB -0.322 68.626 68.868 0.132 0.000 0.925 26 T HN 0.373 nan 8.240 nan 0.000 0.498 27 L N 4.527 125.833 121.223 0.138 0.000 2.667 27 L HA 0.199 4.540 4.340 0.002 0.000 0.278 27 L C -2.080 174.838 176.870 0.079 0.000 1.217 27 L CA -1.188 53.713 54.840 0.101 0.000 0.935 27 L CB 0.032 42.159 42.059 0.114 0.000 1.193 27 L HN 0.098 nan 8.230 nan 0.000 0.493 28 P HA 0.225 nan 4.420 nan 0.000 0.284 28 P C -0.821 176.479 177.300 -0.000 0.000 1.343 28 P CA 0.067 63.152 63.100 -0.026 0.000 0.826 28 P CB 0.221 31.840 31.700 -0.135 0.000 0.956 29 I N 3.363 123.962 120.570 0.047 0.000 2.355 29 I HA 0.174 4.346 4.170 0.002 0.000 0.288 29 I C 0.854 176.970 176.117 -0.002 0.000 0.999 29 I CA -0.442 60.881 61.300 0.038 0.000 1.163 29 I CB 1.607 39.624 38.000 0.027 0.000 1.316 29 I HN 0.120 nan 8.210 nan 0.000 0.454 30 D N 4.157 124.541 120.400 -0.025 0.000 2.162 30 D HA 0.010 4.651 4.640 0.002 0.000 0.203 30 D C 0.648 176.916 176.300 -0.054 0.000 0.967 30 D CA 1.371 55.349 54.000 -0.036 0.000 0.840 30 D CB 0.388 41.163 40.800 -0.042 0.000 0.972 30 D HN 0.364 nan 8.370 nan 0.000 0.482 31 K N 0.364 120.717 120.400 -0.077 0.000 2.482 31 K HA 0.319 4.640 4.320 0.002 0.000 0.251 31 K C -1.638 174.840 176.600 -0.202 0.000 0.936 31 K CA -0.588 55.625 56.287 -0.124 0.000 0.791 31 K CB 2.210 34.656 32.500 -0.090 0.000 1.213 31 K HN -0.183 nan 8.250 nan 0.000 0.428 32 I N 3.995 124.370 120.570 -0.325 0.000 2.474 32 I HA 0.436 4.607 4.170 0.002 0.000 0.294 32 I C -0.650 175.215 176.117 -0.419 0.000 1.005 32 I CA -0.744 60.273 61.300 -0.471 0.000 1.113 32 I CB 1.700 39.129 38.000 -0.951 0.000 1.289 32 I HN 0.680 nan 8.210 nan 0.000 0.436 33 R N 5.724 126.030 120.500 -0.322 0.000 2.686 33 R HA 0.521 4.862 4.340 0.002 0.000 0.286 33 R C -1.675 174.555 176.300 -0.117 0.000 0.969 33 R CA -0.711 55.228 56.100 -0.267 0.000 0.898 33 R CB 2.415 32.610 30.300 -0.175 0.000 1.183 33 R HN 0.298 nan 8.270 nan 0.000 0.456 34 Y N 2.112 122.337 120.300 -0.124 0.000 2.352 34 Y HA 0.464 5.016 4.550 0.002 0.000 0.339 34 Y C -0.370 175.447 175.900 -0.138 0.000 0.992 34 Y CA -1.159 56.876 58.100 -0.109 0.000 1.100 34 Y CB 1.287 39.707 38.460 -0.067 0.000 1.192 34 Y HN 0.279 nan 8.280 nan 0.000 0.458 35 L N 2.139 123.362 121.223 -0.001 0.000 2.341 35 L HA 0.969 5.310 4.340 0.002 0.000 0.267 35 L C -0.116 176.689 176.870 -0.109 0.000 1.009 35 L CA -0.631 54.137 54.840 -0.120 0.000 0.819 35 L CB 1.990 43.905 42.059 -0.239 0.000 1.323 35 L HN 0.798 nan 8.230 nan 0.000 0.425 36 A N 0.014 122.762 122.820 -0.119 0.000 2.483 36 A HA 0.708 5.030 4.320 0.002 0.000 0.306 36 A C -0.759 176.774 177.584 -0.084 0.000 1.137 36 A CA 0.081 52.067 52.037 -0.086 0.000 0.626 36 A CB 0.433 19.399 19.000 -0.057 0.000 1.352 36 A HN 0.703 nan 8.150 nan 0.000 0.508 37 S N -0.302 115.369 115.700 -0.047 0.000 2.617 37 S HA 0.517 4.988 4.470 0.002 0.000 0.259 37 S C 1.340 175.917 174.600 -0.038 0.000 1.301 37 S CA 0.377 58.557 58.200 -0.032 0.000 0.984 37 S CB 0.990 64.188 63.200 -0.003 0.000 0.954 37 S HN 2.197 nan 8.310 nan 0.000 0.572 38 A N 1.162 123.965 122.820 -0.029 0.000 2.019 38 A HA -0.110 4.211 4.320 0.002 0.000 0.219 38 A C 2.337 179.907 177.584 -0.023 0.000 1.164 38 A CA 1.521 53.540 52.037 -0.030 0.000 0.644 38 A CB -0.919 18.069 19.000 -0.019 0.000 0.805 38 A HN 0.970 nan 8.150 nan 0.000 0.449 39 R N -1.136 119.355 120.500 -0.016 0.000 2.115 39 R HA 0.033 4.374 4.340 0.002 0.000 0.226 39 R C 1.745 178.036 176.300 -0.015 0.000 1.100 39 R CA 1.727 57.819 56.100 -0.013 0.000 0.980 39 R CB -0.640 29.656 30.300 -0.008 0.000 0.875 39 R HN 0.236 nan 8.270 nan 0.000 0.445 40 S N 0.799 116.487 115.700 -0.019 0.000 2.481 40 S HA 0.165 4.636 4.470 0.002 0.000 0.231 40 S C 0.809 175.398 174.600 -0.018 0.000 0.996 40 S CA 0.430 58.620 58.200 -0.018 0.000 0.942 40 S CB 0.094 63.281 63.200 -0.023 0.000 0.768 40 S HN 0.550 nan 8.310 nan 0.000 0.520 41 A N 0.745 123.549 122.820 -0.026 0.000 2.484 41 A HA 0.524 4.845 4.320 0.002 0.000 0.268 41 A C 1.358 178.929 177.584 -0.022 0.000 1.114 41 A CA 0.474 52.492 52.037 -0.031 0.000 0.780 41 A CB -0.544 18.429 19.000 -0.045 0.000 1.061 41 A HN 0.612 nan 8.150 nan 0.000 0.505 42 G N 2.360 111.150 108.800 -0.017 0.000 2.541 42 G HA2 -0.175 3.786 3.960 0.002 0.000 0.201 42 G HA3 -0.175 3.786 3.960 0.002 0.000 0.201 42 G C 0.476 175.375 174.900 -0.003 0.000 1.026 42 G CA 0.048 45.140 45.100 -0.013 0.000 0.687 42 G HN 0.774 nan 8.290 nan 0.000 0.492 43 K N 1.196 121.598 120.400 0.003 0.000 2.397 43 K HA 0.461 4.782 4.320 0.002 0.000 0.265 43 K C 0.334 176.952 176.600 0.029 0.000 0.982 43 K CA 0.732 57.027 56.287 0.013 0.000 0.931 43 K CB 0.806 33.313 32.500 0.012 0.000 0.943 43 K HN 0.213 nan 8.250 nan 0.000 0.501 44 S N 0.925 116.647 115.700 0.036 0.000 2.651 44 S HA 0.699 5.170 4.470 0.002 0.000 0.291 44 S C -1.508 173.144 174.600 0.086 0.000 1.141 44 S CA -0.783 57.450 58.200 0.055 0.000 1.027 44 S CB 0.587 63.809 63.200 0.038 0.000 1.043 44 S HN 0.339 nan 8.310 nan 0.000 0.530 45 L N 2.989 124.299 121.223 0.144 0.000 2.592 45 L HA 0.455 4.796 4.340 0.002 0.000 0.258 45 L C -1.305 175.741 176.870 0.294 0.000 0.926 45 L CA -0.422 54.537 54.840 0.198 0.000 0.885 45 L CB 1.957 44.144 42.059 0.213 0.000 1.380 45 L HN 0.551 nan 8.230 nan 0.000 0.415 46 K N 3.163 123.697 120.400 0.223 0.000 2.326 46 K HA 0.311 4.633 4.320 0.002 0.000 0.275 46 K C -1.058 175.758 176.600 0.359 0.000 1.018 46 K CA 0.027 56.439 56.287 0.207 0.000 0.962 46 K CB 0.816 33.376 32.500 0.101 0.000 0.953 46 K HN 0.515 nan 8.250 nan 0.000 0.475 47 F N 3.645 123.670 119.950 0.125 0.000 2.445 47 F HA 0.159 4.687 4.527 0.002 0.000 0.348 47 F C 0.677 176.508 175.800 0.051 0.000 1.125 47 F CA -0.224 57.843 58.000 0.112 0.000 0.983 47 F CB 0.543 39.560 39.000 0.028 0.000 1.198 47 F HN 0.617 nan 8.300 nan 0.000 0.436 48 K N 2.405 122.551 120.400 -0.424 0.000 1.902 48 K HA -0.350 3.971 4.320 0.002 0.000 0.144 48 K C 0.420 176.969 176.600 -0.085 0.000 0.912 48 K CA 2.046 58.172 56.287 -0.269 0.000 0.315 48 K CB -0.980 31.348 32.500 -0.287 0.000 0.723 48 K HN 0.678 nan 8.250 nan 0.000 0.785 49 D N 1.442 121.819 120.400 -0.038 0.000 2.392 49 D HA 0.031 4.672 4.640 0.002 0.000 0.206 49 D C 0.162 176.477 176.300 0.025 0.000 1.046 49 D CA 0.292 54.290 54.000 -0.004 0.000 0.865 49 D CB 0.402 41.197 40.800 -0.007 0.000 0.969 49 D HN 0.265 nan 8.370 nan 0.000 0.509 50 Q N 1.161 120.992 119.800 0.052 0.000 2.421 50 Q HA 0.097 4.439 4.340 0.002 0.000 0.255 50 Q C -0.574 175.464 176.000 0.063 0.000 1.013 50 Q CA 0.229 56.068 55.803 0.059 0.000 0.895 50 Q CB 0.826 29.614 28.738 0.083 0.000 1.271 50 Q HN -0.029 nan 8.270 nan 0.000 0.460 51 D N 1.396 121.817 120.400 0.035 0.000 2.198 51 D HA 0.333 4.974 4.640 0.002 0.000 0.245 51 D C -0.464 175.834 176.300 -0.005 0.000 1.079 51 D CA -0.185 53.834 54.000 0.032 0.000 0.854 51 D CB 1.047 41.859 40.800 0.021 0.000 1.148 51 D HN 0.252 nan 8.370 nan 0.000 0.456 52 I N 1.405 121.969 120.570 -0.011 0.000 2.474 52 I HA 0.197 4.369 4.170 0.002 0.000 0.294 52 I C 0.528 176.621 176.117 -0.040 0.000 1.005 52 I CA -0.546 60.682 61.300 -0.119 0.000 1.113 52 I CB 1.695 39.442 38.000 -0.421 0.000 1.289 52 I HN 0.068 nan 8.210 nan 0.000 0.436 53 T N 6.430 120.944 114.554 -0.066 0.000 2.817 53 T HA 0.529 4.880 4.350 0.002 0.000 0.293 53 T C 0.486 175.179 174.700 -0.012 0.000 0.964 53 T CA -0.253 61.832 62.100 -0.026 0.000 1.085 53 T CB 0.792 69.635 68.868 -0.043 0.000 0.921 53 T HN 0.247 nan 8.240 nan 0.000 0.502 54 I N 3.199 123.789 120.570 0.033 0.000 2.519 54 I HA 0.232 4.403 4.170 0.002 0.000 0.287 54 I C 0.759 176.863 176.117 -0.023 0.000 1.047 54 I CA -0.118 61.207 61.300 0.042 0.000 1.381 54 I CB 0.694 38.724 38.000 0.050 0.000 1.417 54 I HN 0.588 nan 8.210 nan 0.000 0.540 55 E N 4.383 124.551 120.200 -0.054 0.000 2.277 55 E HA 0.293 4.645 4.350 0.002 0.000 0.266 55 E C -0.985 175.539 176.600 -0.127 0.000 0.901 55 E CA -0.907 55.433 56.400 -0.100 0.000 0.782 55 E CB 2.051 31.668 29.700 -0.139 0.000 1.228 55 E HN 0.499 nan 8.360 nan 0.000 0.424 56 E N 0.968 121.087 120.200 -0.134 0.000 2.373 56 E HA 0.060 4.411 4.350 0.002 0.000 0.267 56 E C -0.853 175.597 176.600 -0.250 0.000 1.032 56 E CA -0.035 56.272 56.400 -0.155 0.000 0.889 56 E CB 0.696 30.324 29.700 -0.121 0.000 0.984 56 E HN 0.262 nan 8.360 nan 0.000 0.425 57 T N 4.309 118.678 114.554 -0.308 0.000 2.729 57 T HA 0.250 4.601 4.350 0.002 0.000 0.296 57 T C -0.124 174.185 174.700 -0.651 0.000 0.928 57 T CA -0.296 61.502 62.100 -0.504 0.000 1.045 57 T CB 0.712 69.276 68.868 -0.506 0.000 0.902 57 T HN 0.608 nan 8.240 nan 0.000 0.500 58 T N 0.276 114.520 114.554 -0.517 0.000 2.831 58 T HA 0.455 4.806 4.350 0.002 0.000 0.287 58 T C 0.831 175.516 174.700 -0.026 0.000 1.070 58 T CA -0.978 60.950 62.100 -0.286 0.000 1.010 58 T CB 1.351 70.139 68.868 -0.134 0.000 1.264 58 T HN 0.274 nan 8.240 nan 0.000 0.532 59 E N 0.503 120.744 120.200 0.068 0.000 2.268 59 E HA -0.001 4.350 4.350 0.002 0.000 0.195 59 E C 1.797 178.418 176.600 0.035 0.000 0.995 59 E CA 1.483 57.822 56.400 -0.102 0.000 0.836 59 E CB -0.185 29.131 29.700 -0.639 0.000 0.763 59 E HN 0.838 nan 8.360 nan 0.000 0.491 60 T N -3.097 111.466 114.554 0.016 0.000 3.054 60 T HA 0.395 4.746 4.350 0.002 0.000 0.255 60 T C 1.398 176.094 174.700 -0.007 0.000 1.035 60 T CA 0.151 62.270 62.100 0.032 0.000 0.941 60 T CB 0.542 69.403 68.868 -0.011 0.000 1.026 60 T HN 0.085 nan 8.240 nan 0.000 0.533 61 A N 0.219 122.972 122.820 -0.112 0.000 2.302 61 A HA 0.537 4.858 4.320 0.002 0.000 0.219 61 A C 0.757 178.026 177.584 -0.525 0.000 1.243 61 A CA -0.215 51.599 52.037 -0.372 0.000 0.856 61 A CB -0.793 17.859 19.000 -0.579 0.000 0.893 61 A HN 0.559 nan 8.150 nan 0.000 0.491 62 F N -0.674 119.287 119.950 0.018 0.000 2.688 62 F HA 0.281 4.809 4.527 0.002 0.000 0.310 62 F C 0.619 176.446 175.800 0.045 0.000 1.098 62 F CA -0.584 57.442 58.000 0.044 0.000 1.228 62 F CB 0.308 39.370 39.000 0.104 0.000 1.042 62 F HN 0.091 nan 8.300 nan 0.000 0.557 63 E N 0.449 120.737 120.200 0.147 0.000 2.415 63 E HA 0.364 4.715 4.350 0.002 0.000 0.263 63 E C 1.212 177.856 176.600 0.073 0.000 0.995 63 E CA 1.228 57.691 56.400 0.104 0.000 0.915 63 E CB 0.370 30.108 29.700 0.063 0.000 0.951 63 E HN 0.435 nan 8.360 nan 0.000 0.449 64 G N 2.522 111.369 108.800 0.079 0.000 2.159 64 G HA2 -0.245 3.716 3.960 0.002 0.000 0.256 64 G HA3 -0.245 3.716 3.960 0.002 0.000 0.256 64 G C -0.029 174.913 174.900 0.071 0.000 0.977 64 G CA 0.155 45.290 45.100 0.060 0.000 0.652 64 G HN 0.472 nan 8.290 nan 0.000 0.531 65 V N 1.194 121.172 119.914 0.106 0.000 2.432 65 V HA 0.356 4.477 4.120 0.002 0.000 0.275 65 V C 0.976 177.141 176.094 0.117 0.000 1.043 65 V CA -0.050 62.321 62.300 0.118 0.000 0.925 65 V CB 1.621 33.559 31.823 0.192 0.000 0.985 65 V HN 0.229 nan 8.190 nan 0.000 0.466 66 D N 3.410 123.870 120.400 0.100 0.000 2.197 66 D HA 0.206 4.847 4.640 0.002 0.000 0.212 66 D C 0.350 176.656 176.300 0.010 0.000 0.963 66 D CA 1.330 55.379 54.000 0.082 0.000 0.864 66 D CB 0.724 41.619 40.800 0.158 0.000 1.009 66 D HN 0.404 nan 8.370 nan 0.000 0.479 67 I N 0.439 121.003 120.570 -0.010 0.000 2.533 67 I HA 0.426 4.598 4.170 0.002 0.000 0.290 67 I C -0.918 175.232 176.117 0.054 0.000 1.056 67 I CA -0.867 60.413 61.300 -0.033 0.000 1.057 67 I CB 2.442 40.353 38.000 -0.148 0.000 1.240 67 I HN -0.204 nan 8.210 nan 0.000 0.423 68 A N 7.521 130.412 122.820 0.118 0.000 2.311 68 A HA 0.746 5.067 4.320 0.002 0.000 0.306 68 A C -0.765 176.963 177.584 0.240 0.000 1.189 68 A CA -0.487 51.672 52.037 0.205 0.000 0.791 68 A CB 0.660 19.889 19.000 0.382 0.000 1.172 68 A HN 0.688 nan 8.150 nan 0.000 0.481 69 L N 2.677 123.992 121.223 0.153 0.000 2.278 69 L HA 0.372 4.713 4.340 0.002 0.000 0.287 69 L C -1.030 175.952 176.870 0.186 0.000 1.072 69 L CA -0.106 54.835 54.840 0.168 0.000 0.819 69 L CB 0.202 42.315 42.059 0.089 0.000 1.176 69 L HN 0.587 nan 8.230 nan 0.000 0.435 70 F N 1.760 121.741 119.950 0.051 0.000 2.404 70 F HA 0.306 4.834 4.527 0.002 0.000 0.354 70 F C 0.673 176.505 175.800 0.052 0.000 1.122 70 F CA -0.261 57.781 58.000 0.069 0.000 1.080 70 F CB 1.809 40.857 39.000 0.080 0.000 1.131 70 F HN 0.313 nan 8.300 nan 0.000 0.471 71 S N 2.693 118.489 115.700 0.161 0.000 2.293 71 S HA 0.642 5.113 4.470 0.002 0.000 0.154 71 S C -0.099 174.553 174.600 0.088 0.000 1.602 71 S CA -0.123 58.151 58.200 0.123 0.000 1.260 71 S CB 0.093 63.339 63.200 0.076 0.000 1.270 71 S HN 0.727 nan 8.310 nan 0.000 0.416 72 A N 1.770 124.667 122.820 0.128 0.000 2.616 72 A HA 0.735 5.056 4.320 0.002 0.000 0.294 72 A C 0.867 178.509 177.584 0.097 0.000 1.091 72 A CA 0.001 52.096 52.037 0.096 0.000 0.971 72 A CB -0.438 18.622 19.000 0.100 0.000 1.222 72 A HN 1.693 nan 8.150 nan 0.000 0.521 73 G N -0.219 108.631 108.800 0.083 0.000 2.731 73 G HA2 0.007 3.968 3.960 0.002 0.000 0.686 73 G HA3 0.007 3.968 3.960 0.002 0.000 0.686 73 G C 0.813 175.735 174.900 0.037 0.000 1.395 73 G CA 0.256 45.386 45.100 0.049 0.000 0.870 73 G HN 1.556 nan 8.290 nan 0.000 0.591 74 S N -0.161 115.536 115.700 -0.006 0.000 2.442 74 S HA -0.073 4.398 4.470 0.002 0.000 0.236 74 S C 2.473 176.959 174.600 -0.191 0.000 1.007 74 S CA 2.257 60.422 58.200 -0.059 0.000 0.965 74 S CB -0.094 63.095 63.200 -0.019 0.000 0.773 74 S HN 1.828 nan 8.310 nan 0.000 0.504 75 S N 1.029 116.654 115.700 -0.125 0.000 2.368 75 S HA -0.074 4.397 4.470 0.002 0.000 0.224 75 S C 1.889 176.418 174.600 -0.118 0.000 1.029 75 S CA 1.756 59.862 58.200 -0.158 0.000 0.988 75 S CB -1.060 62.095 63.200 -0.075 0.000 0.838 75 S HN 0.735 nan 8.310 nan 0.000 0.462 76 T N 1.099 115.675 114.554 0.036 0.000 2.951 76 T HA 0.036 4.387 4.350 0.002 0.000 0.268 76 T C 1.984 176.873 174.700 0.314 0.000 1.073 76 T CA 1.284 63.524 62.100 0.233 0.000 1.134 76 T CB -0.253 68.792 68.868 0.296 0.000 0.884 76 T HN 0.344 nan 8.240 nan 0.000 0.479 77 S N 1.210 116.999 115.700 0.148 0.000 2.395 77 S HA 0.137 4.609 4.470 0.002 0.000 0.225 77 S C 2.573 177.086 174.600 -0.145 0.000 1.027 77 S CA 0.670 58.900 58.200 0.050 0.000 0.965 77 S CB -0.331 62.871 63.200 0.003 0.000 0.812 77 S HN 0.567 nan 8.310 nan 0.000 0.482 78 A N 1.889 124.392 122.820 -0.528 0.000 1.933 78 A HA -0.091 4.230 4.320 0.002 0.000 0.218 78 A C 2.040 179.418 177.584 -0.343 0.000 1.175 78 A CA 1.336 52.859 52.037 -0.856 0.000 0.628 78 A CB -0.303 17.804 19.000 -1.488 0.000 0.814 78 A HN 0.405 nan 8.150 nan 0.000 0.444 79 K N -1.930 118.283 120.400 -0.311 0.000 2.044 79 K HA -0.035 4.286 4.320 0.002 0.000 0.204 79 K C 1.623 178.110 176.600 -0.187 0.000 1.049 79 K CA 1.567 57.638 56.287 -0.360 0.000 0.945 79 K CB -0.197 31.853 32.500 -0.750 0.000 0.724 79 K HN 0.600 nan 8.250 nan 0.000 0.440 80 Y N -0.403 120.043 120.300 0.244 0.000 2.524 80 Y HA 0.235 4.786 4.550 0.002 0.000 0.270 80 Y C 2.079 178.075 175.900 0.160 0.000 1.094 80 Y CA 0.028 58.341 58.100 0.356 0.000 1.276 80 Y CB -0.242 38.510 38.460 0.486 0.000 1.130 80 Y HN -0.001 nan 8.280 nan 0.000 0.536 81 A N 0.970 123.830 122.820 0.066 0.000 1.902 81 A HA -0.089 4.232 4.320 0.002 0.000 0.217 81 A C -0.267 177.166 177.584 -0.252 0.000 1.181 81 A CA 1.471 53.298 52.037 -0.351 0.000 0.623 81 A CB -1.653 16.968 19.000 -0.631 0.000 0.818 81 A HN 0.250 nan 8.150 nan 0.000 0.443 82 P HA -0.133 nan 4.420 nan 0.000 0.218 82 P C 0.793 177.999 177.300 -0.156 0.000 1.149 82 P CA 1.010 64.028 63.100 -0.136 0.000 0.817 82 P CB -0.182 31.447 31.700 -0.119 0.000 0.785 83 Y N -0.004 120.296 120.300 -0.001 0.000 2.242 83 Y HA -0.089 4.462 4.550 0.002 0.000 0.291 83 Y C 2.617 178.491 175.900 -0.043 0.000 1.137 83 Y CA 1.235 59.358 58.100 0.038 0.000 1.181 83 Y CB -1.437 37.117 38.460 0.157 0.000 0.989 83 Y HN -0.095 nan 8.280 nan 0.000 0.527 84 A N -0.373 122.358 122.820 -0.148 0.000 1.902 84 A HA -0.155 4.166 4.320 0.002 0.000 0.217 84 A C 2.394 179.931 177.584 -0.078 0.000 1.181 84 A CA 1.964 53.812 52.037 -0.315 0.000 0.623 84 A CB -1.209 17.367 19.000 -0.705 0.000 0.818 84 A HN 0.244 nan 8.150 nan 0.000 0.443 85 V N 0.311 120.174 119.914 -0.085 0.000 2.343 85 V HA -0.267 3.854 4.120 0.002 0.000 0.247 85 V C 2.526 178.628 176.094 0.014 0.000 1.051 85 V CA 2.326 64.613 62.300 -0.022 0.000 1.036 85 V CB -0.624 31.200 31.823 0.002 0.000 0.654 85 V HN 0.643 nan 8.190 nan 0.000 0.451 86 K N 0.168 120.580 120.400 0.021 0.000 2.209 86 K HA -0.118 4.203 4.320 0.002 0.000 0.204 86 K C 1.950 178.595 176.600 0.074 0.000 1.048 86 K CA 1.399 57.711 56.287 0.042 0.000 0.940 86 K CB -0.170 32.363 32.500 0.055 0.000 0.729 86 K HN 0.474 nan 8.250 nan 0.000 0.451 87 A N -0.072 122.808 122.820 0.101 0.000 2.208 87 A HA 0.169 4.490 4.320 0.002 0.000 0.209 87 A C 1.169 178.810 177.584 0.096 0.000 1.161 87 A CA 0.921 53.030 52.037 0.121 0.000 0.782 87 A CB -0.071 19.043 19.000 0.189 0.000 0.816 87 A HN 0.482 nan 8.150 nan 0.000 0.477 88 G N -1.466 107.377 108.800 0.072 0.000 2.135 88 G HA2 -0.123 3.838 3.960 0.002 0.000 0.183 88 G HA3 -0.123 3.838 3.960 0.002 0.000 0.183 88 G C -0.007 174.936 174.900 0.072 0.000 1.004 88 G CA -0.057 45.081 45.100 0.064 0.000 0.677 88 G HN 0.713 nan 8.290 nan 0.000 0.512 89 V N 0.352 120.307 119.914 0.069 0.000 2.743 89 V HA 0.591 4.712 4.120 0.002 0.000 0.301 89 V C 0.935 177.058 176.094 0.048 0.000 1.057 89 V CA -0.742 61.599 62.300 0.068 0.000 1.006 89 V CB 1.948 33.818 31.823 0.077 0.000 1.024 89 V HN 0.264 nan 8.190 nan 0.000 0.473 90 V N 4.445 124.381 119.914 0.037 0.000 2.364 90 V HA 0.287 4.409 4.120 0.002 0.000 0.272 90 V C 0.022 176.101 176.094 -0.025 0.000 1.036 90 V CA -0.430 61.879 62.300 0.015 0.000 0.880 90 V CB 1.317 33.121 31.823 -0.031 0.000 0.991 90 V HN 0.594 nan 8.190 nan 0.000 0.460 91 V N 6.056 125.931 119.914 -0.064 0.000 2.465 91 V HA 0.336 4.457 4.120 0.002 0.000 0.279 91 V C 0.082 176.111 176.094 -0.108 0.000 1.045 91 V CA -0.437 61.817 62.300 -0.076 0.000 0.938 91 V CB 1.797 33.462 31.823 -0.265 0.000 0.986 91 V HN 0.614 nan 8.190 nan 0.000 0.467 92 V N 4.029 123.928 119.914 -0.026 0.000 2.328 92 V HA 0.324 4.445 4.120 0.002 0.000 0.278 92 V C -0.304 175.807 176.094 0.027 0.000 1.021 92 V CA -0.495 61.782 62.300 -0.040 0.000 0.838 92 V CB 1.481 33.282 31.823 -0.037 0.000 0.999 92 V HN 0.897 nan 8.190 nan 0.000 0.447 93 D N 3.538 123.923 120.400 -0.026 0.000 2.232 93 D HA 0.198 4.839 4.640 0.002 0.000 0.242 93 D C 0.764 177.099 176.300 0.059 0.000 1.093 93 D CA -0.179 53.837 54.000 0.027 0.000 0.845 93 D CB 1.352 42.142 40.800 -0.016 0.000 1.124 93 D HN 0.475 nan 8.370 nan 0.000 0.467 94 N N 1.968 120.729 118.700 0.101 0.000 2.336 94 N HA -0.022 4.719 4.740 0.002 0.000 0.189 94 N C 0.085 175.638 175.510 0.072 0.000 1.113 94 N CA 0.172 53.267 53.050 0.076 0.000 0.858 94 N CB 0.282 38.817 38.487 0.081 0.000 0.970 94 N HN 0.482 nan 8.380 nan 0.000 0.471 95 T N -3.250 111.355 114.554 0.085 0.000 2.862 95 T HA 0.258 4.609 4.350 0.002 0.000 0.276 95 T C 1.216 175.949 174.700 0.054 0.000 0.974 95 T CA -0.122 62.019 62.100 0.067 0.000 0.966 95 T CB 1.143 70.053 68.868 0.070 0.000 1.072 95 T HN 0.099 nan 8.240 nan 0.000 0.538 96 S N -0.820 114.900 115.700 0.032 0.000 2.558 96 S HA 0.009 4.481 4.470 0.002 0.000 0.217 96 S C 1.589 176.176 174.600 -0.022 0.000 0.975 96 S CA -0.306 57.899 58.200 0.008 0.000 0.912 96 S CB -0.938 62.255 63.200 -0.011 0.000 0.776 96 S HN 0.703 nan 8.310 nan 0.000 0.526 97 Y N 2.063 122.251 120.300 -0.186 0.000 2.097 97 Y HA -0.009 4.542 4.550 0.002 0.000 0.282 97 Y C 1.232 176.887 175.900 -0.409 0.000 1.152 97 Y CA 1.403 59.281 58.100 -0.369 0.000 1.136 97 Y CB -0.378 37.718 38.460 -0.607 0.000 0.975 97 Y HN 0.315 nan 8.280 nan 0.000 0.498 98 F N -0.415 119.491 119.950 -0.074 0.000 2.765 98 F HA 0.190 4.718 4.527 0.002 0.000 0.302 98 F C 1.988 177.708 175.800 -0.133 0.000 1.111 98 F CA 0.102 58.000 58.000 -0.170 0.000 1.359 98 F CB -0.291 38.585 39.000 -0.206 0.000 1.097 98 F HN -0.104 nan 8.300 nan 0.000 0.577 99 R N -0.120 120.398 120.500 0.030 0.000 2.120 99 R HA -0.097 4.244 4.340 0.002 0.000 0.234 99 R C 1.052 177.355 176.300 0.005 0.000 1.123 99 R CA 0.941 57.052 56.100 0.018 0.000 0.975 99 R CB -0.107 30.195 30.300 0.004 0.000 0.866 99 R HN 0.224 nan 8.270 nan 0.000 0.446 100 Q N 0.138 119.926 119.800 -0.021 0.000 2.189 100 Q HA 0.126 4.467 4.340 0.002 0.000 0.221 100 Q C -0.537 175.461 176.000 -0.003 0.000 0.848 100 Q CA -0.131 55.662 55.803 -0.016 0.000 1.007 100 Q CB 0.366 29.086 28.738 -0.031 0.000 1.116 100 Q HN 0.138 nan 8.270 nan 0.000 0.481 101 N N 2.546 121.264 118.700 0.030 0.000 2.458 101 N HA 0.085 4.826 4.740 0.002 0.000 0.270 101 N C -1.712 173.845 175.510 0.078 0.000 1.102 101 N CA -1.476 51.621 53.050 0.080 0.000 0.967 101 N CB 1.579 40.177 38.487 0.184 0.000 1.078 101 N HN -0.078 nan 8.380 nan 0.000 0.471 102 P HA -0.019 nan 4.420 nan 0.000 0.226 102 P C -0.020 177.316 177.300 0.060 0.000 1.153 102 P CA 0.893 64.021 63.100 0.046 0.000 0.777 102 P CB 0.482 32.197 31.700 0.026 0.000 0.794 103 D N -0.454 120.005 120.400 0.100 0.000 2.349 103 D HA 0.052 4.693 4.640 0.002 0.000 0.224 103 D C 0.263 176.678 176.300 0.191 0.000 1.029 103 D CA 0.430 54.496 54.000 0.111 0.000 0.879 103 D CB 0.506 41.340 40.800 0.055 0.000 0.906 103 D HN 0.086 nan 8.370 nan 0.000 0.528 104 V N 2.607 122.613 119.914 0.154 0.000 2.376 104 V HA 0.239 4.360 4.120 0.002 0.000 0.287 104 V C -2.332 173.790 176.094 0.046 0.000 1.015 104 V CA -1.865 60.491 62.300 0.093 0.000 0.834 104 V CB 2.047 33.889 31.823 0.032 0.000 1.001 104 V HN -0.178 nan 8.190 nan 0.000 0.428 105 P HA 0.169 nan 4.420 nan 0.000 0.268 105 P C -0.780 176.507 177.300 -0.023 0.000 1.204 105 P CA -0.193 62.908 63.100 0.002 0.000 0.768 105 P CB 0.622 32.319 31.700 -0.004 0.000 0.842 106 L N 5.723 126.930 121.223 -0.027 0.000 2.294 106 L HA 0.472 4.813 4.340 0.002 0.000 0.283 106 L C -1.187 175.653 176.870 -0.050 0.000 1.015 106 L CA -0.314 54.508 54.840 -0.030 0.000 0.831 106 L CB 1.119 43.170 42.059 -0.013 0.000 1.217 106 L HN 0.055 nan 8.230 nan 0.000 0.420 107 V N 5.550 125.425 119.914 -0.064 0.000 2.638 107 V HA 0.524 4.645 4.120 0.002 0.000 0.306 107 V C -0.676 175.366 176.094 -0.086 0.000 1.052 107 V CA -0.708 61.538 62.300 -0.089 0.000 0.885 107 V CB 2.197 33.952 31.823 -0.114 0.000 0.999 107 V HN 0.400 nan 8.190 nan 0.000 0.424 108 V N 6.856 126.724 119.914 -0.076 0.000 2.334 108 V HA 0.283 4.404 4.120 0.002 0.000 0.281 108 V C -1.641 174.408 176.094 -0.076 0.000 1.016 108 V CA -1.568 60.691 62.300 -0.068 0.000 0.832 108 V CB 1.599 33.413 31.823 -0.015 0.000 0.999 108 V HN 0.674 nan 8.190 nan 0.000 0.439 109 P HA -0.187 nan 4.420 nan 0.000 0.218 109 P C 1.123 178.379 177.300 -0.075 0.000 1.150 109 P CA 1.320 64.350 63.100 -0.117 0.000 0.841 109 P CB 0.390 31.990 31.700 -0.167 0.000 0.784 110 E N -1.768 118.406 120.200 -0.044 0.000 2.358 110 E HA -0.031 4.320 4.350 0.002 0.000 0.195 110 E C 1.635 178.298 176.600 0.106 0.000 1.010 110 E CA 0.500 56.871 56.400 -0.049 0.000 0.856 110 E CB -0.287 29.358 29.700 -0.092 0.000 0.795 110 E HN 0.137 nan 8.360 nan 0.000 0.504 111 V N 1.096 121.078 119.914 0.112 0.000 2.743 111 V HA 0.024 4.145 4.120 0.002 0.000 0.237 111 V C 0.704 176.833 176.094 0.058 0.000 1.113 111 V CA 0.943 63.332 62.300 0.148 0.000 1.141 111 V CB 0.006 31.895 31.823 0.110 0.000 0.873 111 V HN 0.353 nan 8.190 nan 0.000 0.486 112 N N 0.334 118.989 118.700 -0.076 0.000 2.571 112 N HA 0.298 5.039 4.740 0.002 0.000 0.298 112 N C 0.767 176.008 175.510 -0.448 0.000 1.671 112 N CA 0.454 53.299 53.050 -0.342 0.000 0.900 112 N CB 0.617 38.937 38.487 -0.278 0.000 1.365 112 N HN 0.218 nan 8.380 nan 0.000 0.493 113 A N 1.315 124.001 122.820 -0.224 0.000 1.958 113 A HA -0.299 4.022 4.320 0.002 0.000 0.221 113 A C 1.902 179.397 177.584 -0.149 0.000 1.178 113 A CA 2.125 54.072 52.037 -0.149 0.000 0.642 113 A CB -1.332 17.632 19.000 -0.060 0.000 0.816 113 A HN 0.780 nan 8.150 nan 0.000 0.453 114 H N -1.358 117.709 119.070 -0.005 0.000 2.460 114 H HA 0.153 4.710 4.556 0.002 0.000 0.297 114 H C 1.838 177.170 175.328 0.007 0.000 1.103 114 H CA 1.409 57.457 56.048 0.001 0.000 1.292 114 H CB -0.741 29.022 29.762 0.002 0.000 1.376 114 H HN 0.386 nan 8.280 nan 0.000 0.531 115 A N 1.560 124.232 122.820 -0.247 0.000 2.019 115 A HA -0.035 4.286 4.320 0.002 0.000 0.219 115 A C 2.359 179.935 177.584 -0.014 0.000 1.164 115 A CA 1.234 53.228 52.037 -0.072 0.000 0.644 115 A CB -0.828 18.081 19.000 -0.152 0.000 0.805 115 A HN 0.470 nan 8.150 nan 0.000 0.449 116 L N -0.320 120.877 121.223 -0.043 0.000 2.127 116 L HA -0.232 4.109 4.340 0.002 0.000 0.211 116 L C 1.848 178.775 176.870 0.095 0.000 1.089 116 L CA 1.343 56.178 54.840 -0.009 0.000 0.757 116 L CB -0.715 41.308 42.059 -0.060 0.000 0.899 116 L HN 0.303 nan 8.230 nan 0.000 0.434 117 D N 0.546 120.996 120.400 0.083 0.000 2.182 117 D HA -0.141 4.500 4.640 0.002 0.000 0.201 117 D C 1.661 178.017 176.300 0.092 0.000 0.986 117 D CA 1.557 55.615 54.000 0.096 0.000 0.847 117 D CB 0.052 40.895 40.800 0.071 0.000 0.942 117 D HN 0.358 nan 8.370 nan 0.000 0.467 118 A N 0.660 123.527 122.820 0.080 0.000 2.684 118 A HA 0.138 4.459 4.320 0.002 0.000 0.288 118 A C 0.116 177.722 177.584 0.037 0.000 1.337 118 A CA -0.465 51.592 52.037 0.033 0.000 0.946 118 A CB -1.062 17.954 19.000 0.026 0.000 1.093 118 A HN 0.359 nan 8.150 nan 0.000 0.543 119 H N -1.126 117.942 119.070 -0.005 0.000 2.707 119 H HA 0.335 4.892 4.556 0.002 0.000 0.359 119 H C -0.076 175.253 175.328 0.002 0.000 1.113 119 H CA -0.119 55.928 56.048 -0.001 0.000 1.422 119 H CB 0.554 30.307 29.762 -0.015 0.000 1.443 119 H HN 0.132 nan 8.280 nan 0.000 0.591 120 N N 2.457 121.150 118.700 -0.012 0.000 2.389 120 N HA 0.165 4.906 4.740 0.002 0.000 0.260 120 N C 0.647 176.215 175.510 0.097 0.000 1.191 120 N CA 0.491 53.495 53.050 -0.076 0.000 0.885 120 N CB 1.406 39.829 38.487 -0.107 0.000 1.162 120 N HN 1.025 nan 8.380 nan 0.000 0.512 121 G N 0.737 109.674 108.800 0.229 0.000 2.278 121 G HA2 -0.188 3.773 3.960 0.002 0.000 0.210 121 G HA3 -0.188 3.773 3.960 0.002 0.000 0.210 121 G C -0.072 174.887 174.900 0.097 0.000 1.000 121 G CA -0.477 44.757 45.100 0.224 0.000 0.635 121 G HN 0.269 nan 8.290 nan 0.000 0.495 122 I N 2.412 122.991 120.570 0.015 0.000 2.465 122 I HA 0.537 4.708 4.170 0.002 0.000 0.291 122 I C -0.520 175.504 176.117 -0.154 0.000 1.014 122 I CA -1.166 59.975 61.300 -0.265 0.000 1.093 122 I CB 1.831 39.354 38.000 -0.794 0.000 1.267 122 I HN -0.135 nan 8.210 nan 0.000 0.431 123 I N 4.964 125.430 120.570 -0.172 0.000 2.382 123 I HA 0.441 4.612 4.170 0.002 0.000 0.286 123 I C 0.383 176.435 176.117 -0.107 0.000 1.002 123 I CA -0.554 60.666 61.300 -0.134 0.000 1.135 123 I CB 1.571 39.467 38.000 -0.173 0.000 1.288 123 I HN 0.581 nan 8.210 nan 0.000 0.448 124 A N 5.547 128.326 122.820 -0.068 0.000 2.320 124 A HA 0.318 4.639 4.320 0.002 0.000 0.287 124 A C 0.060 177.624 177.584 -0.033 0.000 1.181 124 A CA -0.336 51.684 52.037 -0.028 0.000 0.831 124 A CB 0.589 19.593 19.000 0.007 0.000 1.102 124 A HN 0.859 nan 8.150 nan 0.000 0.513 125 C N 5.534 124.821 119.300 -0.021 0.000 2.499 125 C HA 0.581 5.043 4.460 0.002 0.000 0.386 125 C C -2.055 172.933 174.990 -0.004 0.000 1.293 125 C CA -1.744 57.260 59.018 -0.023 0.000 1.884 125 C CB -0.235 27.496 27.740 -0.016 0.000 2.509 125 C HN 0.730 nan 8.230 nan 0.000 0.566 126 P HA 0.081 nan 4.420 nan 0.000 0.274 126 P C -0.386 176.926 177.300 0.020 0.000 1.260 126 P CA -0.174 62.929 63.100 0.005 0.000 0.793 126 P CB 0.385 32.084 31.700 -0.000 0.000 1.048 127 N N -0.097 118.619 118.700 0.026 0.000 2.492 127 N HA -0.033 4.708 4.740 0.002 0.000 0.260 127 N C 1.311 176.856 175.510 0.058 0.000 1.215 127 N CA -0.265 52.810 53.050 0.040 0.000 0.923 127 N CB 0.502 39.008 38.487 0.032 0.000 1.092 127 N HN 0.511 nan 8.380 nan 0.000 0.448 128 C N 1.342 120.697 119.300 0.093 0.000 2.398 128 C HA -0.173 4.288 4.460 0.002 0.000 0.276 128 C C 2.825 177.912 174.990 0.160 0.000 1.222 128 C CA 1.126 60.230 59.018 0.142 0.000 1.746 128 C CB -1.694 26.176 27.740 0.217 0.000 2.039 128 C HN 0.806 nan 8.230 nan 0.000 0.470 129 S N 1.098 116.869 115.700 0.119 0.000 2.382 129 S HA -0.172 4.300 4.470 0.002 0.000 0.228 129 S C 1.583 176.204 174.600 0.033 0.000 1.027 129 S CA 2.096 60.323 58.200 0.045 0.000 0.991 129 S CB -1.416 61.742 63.200 -0.069 0.000 0.823 129 S HN 0.717 nan 8.310 nan 0.000 0.469 130 T N 2.790 117.362 114.554 0.030 0.000 2.777 130 T HA 0.138 4.489 4.350 0.002 0.000 0.266 130 T C 1.747 176.463 174.700 0.026 0.000 1.040 130 T CA 1.384 63.496 62.100 0.021 0.000 1.141 130 T CB -0.478 68.399 68.868 0.015 0.000 0.868 130 T HN 0.387 nan 8.240 nan 0.000 0.444 131 I N 1.838 122.431 120.570 0.038 0.000 2.142 131 I HA -0.278 3.893 4.170 0.002 0.000 0.240 131 I C 2.972 179.116 176.117 0.044 0.000 1.078 131 I CA 1.558 62.879 61.300 0.036 0.000 1.343 131 I CB -0.569 37.453 38.000 0.036 0.000 1.046 131 I HN 0.400 nan 8.210 nan 0.000 0.405 132 Q N 0.807 120.638 119.800 0.053 0.000 2.170 132 Q HA -0.269 4.072 4.340 0.002 0.000 0.203 132 Q C 2.260 178.275 176.000 0.025 0.000 0.976 132 Q CA 1.772 57.603 55.803 0.046 0.000 0.858 132 Q CB -0.539 28.230 28.738 0.050 0.000 0.907 132 Q HN 0.534 nan 8.270 nan 0.000 0.433 133 M N 0.010 119.620 119.600 0.017 0.000 2.132 133 M HA -0.106 4.375 4.480 0.002 0.000 0.263 133 M C 1.877 178.174 176.300 -0.005 0.000 1.065 133 M CA 1.288 56.590 55.300 0.003 0.000 1.122 133 M CB 0.099 32.700 32.600 0.003 0.000 1.365 133 M HN 0.246 nan 8.290 nan 0.000 0.411 134 M N -0.552 119.051 119.600 0.005 0.000 2.159 134 M HA -0.129 4.352 4.480 0.002 0.000 0.263 134 M C 2.109 178.405 176.300 -0.005 0.000 1.063 134 M CA 1.219 56.519 55.300 -0.001 0.000 1.110 134 M CB -1.211 31.398 32.600 0.016 0.000 1.374 134 M HN 0.213 nan 8.290 nan 0.000 0.411 135 V N 0.502 120.439 119.914 0.039 0.000 2.358 135 V HA -0.208 3.913 4.120 0.002 0.000 0.246 135 V C 2.692 178.760 176.094 -0.042 0.000 1.047 135 V CA 1.839 64.200 62.300 0.100 0.000 1.035 135 V CB -1.275 30.635 31.823 0.145 0.000 0.658 135 V HN 0.481 nan 8.190 nan 0.000 0.452 136 A N -0.793 122.006 122.820 -0.036 0.000 1.968 136 A HA -0.027 4.294 4.320 0.002 0.000 0.217 136 A C 2.146 179.662 177.584 -0.114 0.000 1.169 136 A CA 1.435 53.441 52.037 -0.052 0.000 0.638 136 A CB -0.294 18.702 19.000 -0.007 0.000 0.812 136 A HN 0.507 nan 8.150 nan 0.000 0.446 137 L N -1.538 119.613 121.223 -0.119 0.000 2.408 137 L HA 0.026 4.367 4.340 0.002 0.000 0.215 137 L C 2.389 179.160 176.870 -0.166 0.000 1.081 137 L CA 0.803 55.581 54.840 -0.104 0.000 0.840 137 L CB -0.216 41.811 42.059 -0.054 0.000 1.002 137 L HN 0.381 nan 8.230 nan 0.000 0.468 138 E N 1.565 121.605 120.200 -0.268 0.000 2.070 138 E HA -0.198 4.153 4.350 0.002 0.000 0.197 138 E C -0.717 175.656 176.600 -0.379 0.000 1.004 138 E CA 1.900 58.119 56.400 -0.302 0.000 0.805 138 E CB -1.098 28.419 29.700 -0.304 0.000 0.744 138 E HN 0.245 nan 8.360 nan 0.000 0.451 139 P HA -0.128 nan 4.420 nan 0.000 0.218 139 P C 1.454 178.695 177.300 -0.099 0.000 1.148 139 P CA 1.154 64.027 63.100 -0.378 0.000 0.822 139 P CB 0.014 31.472 31.700 -0.403 0.000 0.784 140 V N 0.732 120.637 119.914 -0.016 0.000 2.323 140 V HA -0.154 3.968 4.120 0.002 0.000 0.244 140 V C 2.949 179.136 176.094 0.155 0.000 1.041 140 V CA 1.626 64.051 62.300 0.209 0.000 1.025 140 V CB -1.201 30.716 31.823 0.156 0.000 0.656 140 V HN 0.037 nan 8.190 nan 0.000 0.451 141 R N -0.074 120.447 120.500 0.036 0.000 2.103 141 R HA -0.260 4.081 4.340 0.002 0.000 0.242 141 R C 2.415 178.708 176.300 -0.012 0.000 1.142 141 R CA 2.165 58.277 56.100 0.021 0.000 0.960 141 R CB -0.247 30.047 30.300 -0.010 0.000 0.858 141 R HN 0.609 nan 8.270 nan 0.000 0.439 142 Q N -0.377 119.390 119.800 -0.056 0.000 2.124 142 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 142 Q C 1.762 177.651 176.000 -0.186 0.000 0.977 142 Q CA 1.619 57.369 55.803 -0.088 0.000 0.850 142 Q CB 0.138 28.835 28.738 -0.068 0.000 0.901 142 Q HN 0.330 nan 8.270 nan 0.000 0.429 143 K N -1.805 118.396 120.400 -0.331 0.000 2.334 143 K HA 0.017 4.338 4.320 0.002 0.000 0.195 143 K C 0.869 177.012 176.600 -0.762 0.000 1.045 143 K CA 0.344 56.177 56.287 -0.756 0.000 1.004 143 K CB 0.688 32.283 32.500 -1.508 0.000 0.837 143 K HN 0.272 nan 8.250 nan 0.000 0.510 144 W N 0.471 121.760 121.300 -0.017 0.000 1.857 144 W HA 0.225 4.886 4.660 0.002 0.000 0.244 144 W C 0.322 176.828 176.519 -0.021 0.000 0.859 144 W CA 0.295 57.629 57.345 -0.018 0.000 1.112 144 W CB 0.372 29.820 29.460 -0.021 0.000 0.967 144 W HN 0.118 nan 8.180 nan 0.000 0.524 145 G N 2.118 111.009 108.800 0.151 0.000 2.781 145 G HA2 -0.187 3.774 3.960 0.002 0.000 0.683 145 G HA3 -0.187 3.774 3.960 0.002 0.000 0.683 145 G C -1.418 173.527 174.900 0.074 0.000 1.390 145 G CA -0.773 44.377 45.100 0.083 0.000 0.850 145 G HN 0.041 nan 8.290 nan 0.000 0.557 146 L N 0.624 121.869 121.223 0.036 0.000 2.406 146 L HA 0.406 4.748 4.340 0.002 0.000 0.272 146 L C 0.725 177.599 176.870 0.007 0.000 0.980 146 L CA -0.617 54.231 54.840 0.014 0.000 0.831 146 L CB 1.923 43.984 42.059 0.003 0.000 1.253 146 L HN 0.826 nan 8.230 nan 0.000 0.406 147 D N 2.257 122.657 120.400 -0.001 0.000 2.290 147 D HA 0.070 4.711 4.640 0.002 0.000 0.224 147 D C 0.380 176.682 176.300 0.003 0.000 0.967 147 D CA 0.820 54.823 54.000 0.004 0.000 0.893 147 D CB 0.648 41.452 40.800 0.007 0.000 1.037 147 D HN 0.539 nan 8.370 nan 0.000 0.477 148 R N -0.670 119.824 120.500 -0.009 0.000 2.707 148 R HA 0.579 4.920 4.340 0.002 0.000 0.272 148 R C -1.522 174.770 176.300 -0.014 0.000 1.011 148 R CA -0.812 55.291 56.100 0.006 0.000 0.893 148 R CB 0.897 31.223 30.300 0.045 0.000 1.233 148 R HN -0.028 nan 8.270 nan 0.000 0.464 149 I N 2.553 123.133 120.570 0.016 0.000 2.465 149 I HA 0.456 4.628 4.170 0.002 0.000 0.291 149 I C -0.517 175.653 176.117 0.088 0.000 1.014 149 I CA -1.010 60.307 61.300 0.028 0.000 1.093 149 I CB 2.195 40.204 38.000 0.014 0.000 1.267 149 I HN 0.458 nan 8.210 nan 0.000 0.431 150 I N 6.519 127.181 120.570 0.154 0.000 2.436 150 I HA 0.538 4.709 4.170 0.002 0.000 0.289 150 I C -0.935 175.256 176.117 0.123 0.000 1.010 150 I CA -0.882 60.506 61.300 0.146 0.000 1.098 150 I CB 2.262 40.366 38.000 0.173 0.000 1.266 150 I HN 0.239 nan 8.210 nan 0.000 0.434 151 V N 5.224 125.190 119.914 0.087 0.000 2.760 151 V HA 0.575 4.696 4.120 0.002 0.000 0.309 151 V C -0.814 175.316 176.094 0.061 0.000 1.077 151 V CA -0.019 62.327 62.300 0.077 0.000 0.910 151 V CB 2.454 34.310 31.823 0.055 0.000 1.008 151 V HN 0.745 nan 8.190 nan 0.000 0.424 152 S N 3.720 119.467 115.700 0.077 0.000 2.473 152 S HA 0.726 5.197 4.470 0.002 0.000 0.307 152 S C -0.255 174.375 174.600 0.051 0.000 1.094 152 S CA -0.364 57.854 58.200 0.031 0.000 1.070 152 S CB 1.651 64.868 63.200 0.028 0.000 1.019 152 S HN 1.106 nan 8.310 nan 0.000 0.480 153 T N 0.468 114.987 114.554 -0.058 0.000 2.918 153 T HA 0.656 5.007 4.350 0.002 0.000 0.286 153 T C -1.119 173.513 174.700 -0.114 0.000 1.026 153 T CA -0.608 61.485 62.100 -0.010 0.000 1.031 153 T CB 0.648 69.470 68.868 -0.076 0.000 1.046 153 T HN 0.513 nan 8.240 nan 0.000 0.479 154 Y N 0.910 121.189 120.300 -0.034 0.000 2.863 154 Y HA 0.384 4.936 4.550 0.002 0.000 0.348 154 Y C 0.585 176.497 175.900 0.020 0.000 1.028 154 Y CA -1.014 57.105 58.100 0.031 0.000 1.213 154 Y CB 0.994 39.530 38.460 0.127 0.000 1.120 154 Y HN 0.559 nan 8.280 nan 0.000 0.598 155 Q N 1.829 121.669 119.800 0.067 0.000 2.241 155 Q HA 0.704 5.045 4.340 0.002 0.000 0.254 155 Q C -0.177 175.952 176.000 0.215 0.000 0.917 155 Q CA -0.803 55.009 55.803 0.015 0.000 0.919 155 Q CB 1.928 30.442 28.738 -0.374 0.000 1.237 155 Q HN 0.742 nan 8.270 nan 0.000 0.434 156 A N 1.374 124.462 122.820 0.446 0.000 2.346 156 A HA 0.212 4.533 4.320 0.002 0.000 0.252 156 A C 1.034 178.733 177.584 0.193 0.000 1.089 156 A CA -0.255 51.922 52.037 0.234 0.000 0.797 156 A CB 0.286 19.362 19.000 0.127 0.000 1.047 156 A HN 0.737 nan 8.150 nan 0.000 0.494 157 V N -0.857 119.121 119.914 0.106 0.000 3.129 157 V HA -0.067 4.054 4.120 0.002 0.000 0.259 157 V C 1.990 178.125 176.094 0.069 0.000 1.116 157 V CA 1.778 64.127 62.300 0.081 0.000 1.127 157 V CB -1.190 30.665 31.823 0.053 0.000 0.742 157 V HN 1.064 nan 8.190 nan 0.000 0.474 158 S N 1.840 117.572 115.700 0.053 0.000 2.419 158 S HA -0.077 4.394 4.470 0.002 0.000 0.235 158 S C 2.069 176.695 174.600 0.045 0.000 1.019 158 S CA 1.452 59.670 58.200 0.031 0.000 0.982 158 S CB -1.274 61.928 63.200 0.002 0.000 0.789 158 S HN 0.798 nan 8.310 nan 0.000 0.490 159 G N 1.368 110.219 108.800 0.085 0.000 2.462 159 G HA2 0.045 4.006 3.960 0.002 0.000 0.220 159 G HA3 0.045 4.006 3.960 0.002 0.000 0.220 159 G C 1.412 176.360 174.900 0.080 0.000 1.121 159 G CA 0.675 45.842 45.100 0.112 0.000 0.758 159 G HN 0.843 nan 8.290 nan 0.000 0.559 160 A N -0.594 122.267 122.820 0.069 0.000 2.251 160 A HA 0.562 4.884 4.320 0.002 0.000 0.209 160 A C 1.329 178.936 177.584 0.039 0.000 1.187 160 A CA 1.283 53.349 52.037 0.050 0.000 0.823 160 A CB -0.362 18.668 19.000 0.049 0.000 0.846 160 A HN 1.752 nan 8.150 nan 0.000 0.486 161 G N -2.624 106.198 108.800 0.036 0.000 2.479 161 G HA2 -0.010 3.951 3.960 0.002 0.000 0.686 161 G HA3 -0.010 3.951 3.960 0.002 0.000 0.686 161 G C 0.281 175.193 174.900 0.020 0.000 1.295 161 G CA -0.062 45.053 45.100 0.025 0.000 0.922 161 G HN 0.294 nan 8.290 nan 0.000 0.582 162 M N 0.940 120.548 119.600 0.013 0.000 2.149 162 M HA 0.045 4.526 4.480 0.002 0.000 0.261 162 M C 2.552 178.858 176.300 0.010 0.000 1.064 162 M CA 3.437 58.742 55.300 0.008 0.000 1.102 162 M CB -0.942 31.659 32.600 0.002 0.000 1.369 162 M HN 1.185 nan 8.290 nan 0.000 0.408 163 G N -1.280 107.526 108.800 0.011 0.000 2.422 163 G HA2 -0.086 3.875 3.960 0.002 0.000 0.218 163 G HA3 -0.086 3.875 3.960 0.002 0.000 0.218 163 G C 1.544 176.454 174.900 0.017 0.000 1.146 163 G CA 0.905 46.011 45.100 0.011 0.000 0.769 163 G HN 0.638 nan 8.290 nan 0.000 0.547 164 A N 0.758 123.591 122.820 0.023 0.000 1.933 164 A HA 0.066 4.387 4.320 0.002 0.000 0.218 164 A C 2.373 179.973 177.584 0.026 0.000 1.175 164 A CA 1.201 53.256 52.037 0.030 0.000 0.628 164 A CB -0.318 18.705 19.000 0.038 0.000 0.814 164 A HN 0.380 nan 8.150 nan 0.000 0.444 165 I N -0.315 120.268 120.570 0.021 0.000 2.179 165 I HA -0.269 3.902 4.170 0.002 0.000 0.242 165 I C 2.348 178.473 176.117 0.014 0.000 1.088 165 I CA 1.204 62.514 61.300 0.017 0.000 1.357 165 I CB -0.355 37.652 38.000 0.012 0.000 1.051 165 I HN 0.275 nan 8.210 nan 0.000 0.409 166 L N 0.254 121.485 121.223 0.014 0.000 2.093 166 L HA -0.210 4.131 4.340 0.002 0.000 0.208 166 L C 2.605 179.486 176.870 0.018 0.000 1.085 166 L CA 1.373 56.220 54.840 0.013 0.000 0.755 166 L CB -0.571 41.494 42.059 0.010 0.000 0.904 166 L HN 0.338 nan 8.230 nan 0.000 0.435 167 E N -0.061 120.152 120.200 0.022 0.000 2.051 167 E HA -0.201 4.150 4.350 0.002 0.000 0.192 167 E C 1.984 178.602 176.600 0.031 0.000 0.991 167 E CA 1.880 58.298 56.400 0.030 0.000 0.799 167 E CB 0.082 29.802 29.700 0.033 0.000 0.748 167 E HN 0.342 nan 8.360 nan 0.000 0.449 168 T N 0.952 115.520 114.554 0.024 0.000 2.652 168 T HA -0.211 4.140 4.350 0.002 0.000 0.267 168 T C 1.874 176.575 174.700 0.003 0.000 1.039 168 T CA 1.692 63.799 62.100 0.012 0.000 1.153 168 T CB -0.278 68.593 68.868 0.005 0.000 0.863 168 T HN 0.286 nan 8.240 nan 0.000 0.428 169 Q N 0.140 119.943 119.800 0.006 0.000 2.124 169 Q HA -0.064 4.277 4.340 0.002 0.000 0.202 169 Q C 2.579 178.590 176.000 0.018 0.000 0.977 169 Q CA 0.990 56.796 55.803 0.005 0.000 0.850 169 Q CB -0.139 28.604 28.738 0.008 0.000 0.901 169 Q HN 0.338 nan 8.270 nan 0.000 0.429 170 R N 1.073 121.588 120.500 0.025 0.000 2.119 170 R HA -0.118 4.223 4.340 0.002 0.000 0.222 170 R C 1.498 177.827 176.300 0.048 0.000 1.088 170 R CA 1.149 57.269 56.100 0.033 0.000 0.984 170 R CB 0.140 30.458 30.300 0.030 0.000 0.884 170 R HN 0.305 nan 8.270 nan 0.000 0.447 171 E N 0.557 120.788 120.200 0.052 0.000 2.072 171 E HA -0.153 4.198 4.350 0.002 0.000 0.191 171 E C 2.107 178.763 176.600 0.093 0.000 0.985 171 E CA 1.223 57.668 56.400 0.075 0.000 0.801 171 E CB -0.044 29.700 29.700 0.074 0.000 0.750 171 E HN 0.301 nan 8.360 nan 0.000 0.452 172 L N 0.459 121.715 121.223 0.055 0.000 2.083 172 L HA -0.170 4.172 4.340 0.002 0.000 0.209 172 L C 2.543 179.482 176.870 0.114 0.000 1.083 172 L CA 1.094 55.975 54.840 0.068 0.000 0.752 172 L CB -0.257 41.779 42.059 -0.037 0.000 0.899 172 L HN 0.065 nan 8.230 nan 0.000 0.433 173 R N -0.270 120.275 120.500 0.074 0.000 2.115 173 R HA -0.116 4.225 4.340 0.002 0.000 0.226 173 R C 2.081 178.425 176.300 0.073 0.000 1.100 173 R CA 0.900 57.041 56.100 0.068 0.000 0.980 173 R CB -0.099 30.228 30.300 0.045 0.000 0.875 173 R HN 0.450 nan 8.270 nan 0.000 0.445 174 E N 0.132 120.378 120.200 0.077 0.000 2.106 174 E HA -0.125 4.226 4.350 0.002 0.000 0.192 174 E C 1.947 178.596 176.600 0.082 0.000 0.984 174 E CA 1.109 57.552 56.400 0.071 0.000 0.806 174 E CB 0.198 29.940 29.700 0.070 0.000 0.750 174 E HN 0.107 nan 8.360 nan 0.000 0.458 175 V N 1.102 121.090 119.914 0.124 0.000 2.407 175 V HA -0.192 3.929 4.120 0.002 0.000 0.245 175 V C 2.199 178.347 176.094 0.090 0.000 1.041 175 V CA 1.258 63.632 62.300 0.122 0.000 1.040 175 V CB -0.259 31.707 31.823 0.237 0.000 0.671 175 V HN 0.233 nan 8.190 nan 0.000 0.455 176 L N 0.030 121.329 121.223 0.126 0.000 2.209 176 L HA 0.021 4.362 4.340 0.002 0.000 0.207 176 L C 2.146 179.052 176.870 0.060 0.000 1.094 176 L CA 0.938 55.838 54.840 0.100 0.000 0.790 176 L CB -0.329 41.812 42.059 0.137 0.000 0.932 176 L HN 0.379 nan 8.230 nan 0.000 0.447 177 N N -0.973 117.760 118.700 0.055 0.000 2.499 177 N HA -0.042 4.699 4.740 0.002 0.000 0.182 177 N C 0.951 176.479 175.510 0.030 0.000 1.034 177 N CA 0.747 53.821 53.050 0.039 0.000 0.882 177 N CB 0.113 38.622 38.487 0.037 0.000 1.125 177 N HN 0.156 nan 8.380 nan 0.000 0.436 178 D N -0.064 120.356 120.400 0.033 0.000 2.360 178 D HA 0.172 4.813 4.640 0.002 0.000 0.210 178 D C 0.646 176.960 176.300 0.023 0.000 1.047 178 D CA 0.278 54.294 54.000 0.026 0.000 0.854 178 D CB 0.399 41.216 40.800 0.028 0.000 0.936 178 D HN 0.291 nan 8.370 nan 0.000 0.514 179 G N 1.267 110.081 108.800 0.023 0.000 2.225 179 G HA2 -0.262 3.700 3.960 0.002 0.000 0.264 179 G HA3 -0.262 3.700 3.960 0.002 0.000 0.264 179 G C 0.221 175.128 174.900 0.012 0.000 1.060 179 G CA 0.039 45.145 45.100 0.011 0.000 0.833 179 G HN 0.259 nan 8.290 nan 0.000 0.498 180 V N 0.385 120.315 119.914 0.026 0.000 2.498 180 V HA 0.269 4.390 4.120 0.002 0.000 0.279 180 V C 1.184 177.294 176.094 0.027 0.000 1.048 180 V CA -0.513 61.806 62.300 0.032 0.000 0.967 180 V CB 1.477 33.330 31.823 0.050 0.000 0.988 180 V HN 0.395 nan 8.190 nan 0.000 0.473 181 K N 5.949 126.360 120.400 0.018 0.000 2.484 181 K HA 0.062 4.383 4.320 0.002 0.000 0.280 181 K C -1.544 175.080 176.600 0.039 0.000 1.013 181 K CA -0.937 55.356 56.287 0.010 0.000 1.029 181 K CB 0.747 33.252 32.500 0.008 0.000 0.902 181 K HN 0.403 nan 8.250 nan 0.000 0.481 182 P HA -0.208 nan 4.420 nan 0.000 0.216 182 P C 1.048 178.398 177.300 0.084 0.000 1.150 182 P CA 1.139 64.298 63.100 0.098 0.000 0.843 182 P CB -0.016 31.756 31.700 0.120 0.000 0.787 183 C N -2.863 116.470 119.300 0.054 0.000 2.522 183 C HA 0.115 4.576 4.460 0.002 0.000 0.271 183 C C 1.603 176.626 174.990 0.056 0.000 1.425 183 C CA -0.020 59.027 59.018 0.048 0.000 1.751 183 C CB -1.664 26.091 27.740 0.024 0.000 1.775 183 C HN 0.114 nan 8.230 nan 0.000 0.557 184 D N 0.878 121.313 120.400 0.059 0.000 2.360 184 D HA 0.238 4.880 4.640 0.002 0.000 0.210 184 D C 0.789 177.142 176.300 0.089 0.000 1.047 184 D CA 0.110 54.149 54.000 0.066 0.000 0.854 184 D CB -0.015 40.816 40.800 0.052 0.000 0.936 184 D HN 0.535 nan 8.370 nan 0.000 0.514 185 L N 0.881 122.163 121.223 0.098 0.000 2.485 185 L HA 0.057 4.398 4.340 0.002 0.000 0.275 185 L C 0.645 177.599 176.870 0.140 0.000 1.207 185 L CA 0.137 55.049 54.840 0.120 0.000 0.855 185 L CB 0.299 42.430 42.059 0.120 0.000 1.114 185 L HN 0.021 nan 8.230 nan 0.000 0.485 186 H N 1.985 121.089 119.070 0.057 0.000 2.489 186 H HA 0.626 5.183 4.556 0.001 0.000 0.322 186 H C -0.563 174.789 175.328 0.041 0.000 1.091 186 H CA -0.338 55.739 56.048 0.048 0.000 1.291 186 H CB 1.222 31.001 29.762 0.027 0.000 1.436 186 H HN 0.697 nan 8.280 nan 0.000 0.480 187 A N 3.962 126.678 122.820 -0.173 0.000 2.413 187 A HA 0.369 4.690 4.320 0.002 0.000 0.307 187 A C 0.067 177.541 177.584 -0.184 0.000 1.087 187 A CA -0.654 51.351 52.037 -0.053 0.000 0.750 187 A CB 1.448 20.457 19.000 0.015 0.000 1.296 187 A HN 0.904 nan 8.150 nan 0.000 0.423 188 E N 0.907 121.028 120.200 -0.132 0.000 2.508 188 E HA 0.221 4.572 4.350 0.002 0.000 0.217 188 E C 0.710 177.007 176.600 -0.506 0.000 0.896 188 E CA 0.540 56.737 56.400 -0.338 0.000 1.118 188 E CB 0.594 30.222 29.700 -0.119 0.000 1.133 188 E HN 0.737 nan 8.360 nan 0.000 0.526 189 I N 0.016 120.520 120.570 -0.110 0.000 3.674 189 I HA 0.089 4.260 4.170 0.002 0.000 0.248 189 I C 0.700 176.956 176.117 0.232 0.000 1.134 189 I CA -0.100 61.242 61.300 0.071 0.000 1.519 189 I CB 0.304 38.322 38.000 0.031 0.000 1.598 189 I HN -0.133 nan 8.210 nan 0.000 0.442 190 L N 2.852 124.153 121.223 0.131 0.000 2.467 190 L HA 0.087 4.428 4.340 0.002 0.000 0.270 190 L C -1.609 175.310 176.870 0.081 0.000 1.205 190 L CA -1.098 53.802 54.840 0.099 0.000 0.828 190 L CB 0.038 42.146 42.059 0.082 0.000 1.101 190 L HN -0.015 nan 8.230 nan 0.000 0.479 191 P HA -0.050 nan 4.420 nan 0.000 0.233 191 P C -0.089 177.216 177.300 0.008 0.000 1.167 191 P CA 0.611 63.735 63.100 0.040 0.000 0.770 191 P CB 0.433 32.169 31.700 0.061 0.000 0.837 192 S N -1.398 114.294 115.700 -0.013 0.000 2.599 192 S HA 0.457 4.929 4.470 0.002 0.000 0.269 192 S C 1.211 175.820 174.600 0.015 0.000 1.135 192 S CA -0.275 57.915 58.200 -0.016 0.000 1.027 192 S CB 0.132 63.299 63.200 -0.055 0.000 1.129 192 S HN 0.063 nan 8.310 nan 0.000 0.458 193 G N 3.049 111.893 108.800 0.073 0.000 2.475 193 G HA2 -0.064 3.897 3.960 0.002 0.000 0.220 193 G HA3 -0.064 3.897 3.960 0.002 0.000 0.220 193 G C 1.224 176.193 174.900 0.114 0.000 1.125 193 G CA 0.971 46.153 45.100 0.136 0.000 0.755 193 G HN 1.056 nan 8.290 nan 0.000 0.565 194 G N -0.971 107.849 108.800 0.033 0.000 2.985 194 G HA2 0.163 4.124 3.960 0.002 0.000 0.209 194 G HA3 0.163 4.124 3.960 0.002 0.000 0.209 194 G C 0.253 175.145 174.900 -0.012 0.000 1.165 194 G CA 0.076 45.183 45.100 0.011 0.000 0.776 194 G HN 0.299 nan 8.290 nan 0.000 0.541 195 D N -0.483 119.876 120.400 -0.068 0.000 2.432 195 D HA 0.302 4.943 4.640 0.002 0.000 0.258 195 D C 1.317 177.500 176.300 -0.195 0.000 1.146 195 D CA -0.511 53.419 54.000 -0.117 0.000 1.015 195 D CB 1.200 41.916 40.800 -0.141 0.000 1.107 195 D HN -0.076 nan 8.370 nan 0.000 0.529 196 K N 0.315 120.623 120.400 -0.153 0.000 2.031 196 K HA 0.020 4.341 4.320 0.002 0.000 0.205 196 K C 0.403 176.870 176.600 -0.221 0.000 1.049 196 K CA 0.898 57.116 56.287 -0.114 0.000 0.939 196 K CB 0.141 32.611 32.500 -0.050 0.000 0.717 196 K HN 0.234 nan 8.250 nan 0.000 0.438 197 K N 0.888 121.070 120.400 -0.364 0.000 2.221 197 K HA 0.341 4.662 4.320 0.002 0.000 0.243 197 K C -0.448 175.624 176.600 -0.879 0.000 0.968 197 K CA -0.590 55.431 56.287 -0.443 0.000 0.846 197 K CB 1.742 34.060 32.500 -0.303 0.000 1.141 197 K HN 0.103 nan 8.250 nan 0.000 0.434 198 H N 1.000 119.715 119.070 -0.591 0.000 2.771 198 H HA 0.323 4.879 4.556 0.001 0.000 0.361 198 H C -1.171 173.807 175.328 -0.583 0.000 1.108 198 H CA -0.632 55.093 56.048 -0.539 0.000 1.201 198 H CB 1.371 30.975 29.762 -0.264 0.000 1.681 198 H HN 0.459 nan 8.280 nan 0.000 0.534 199 Y N 0.395 120.743 120.300 0.079 0.000 2.536 199 Y HA 0.313 4.864 4.550 0.001 0.000 0.347 199 Y C -2.255 173.673 175.900 0.046 0.000 1.000 199 Y CA -3.040 55.085 58.100 0.042 0.000 1.051 199 Y CB 0.890 39.369 38.460 0.032 0.000 1.259 199 Y HN 0.422 nan 8.280 nan 0.000 0.468 200 P HA 0.096 nan 4.420 nan 0.000 0.269 200 P C 0.319 177.698 177.300 0.132 0.000 1.209 200 P CA 0.096 63.283 63.100 0.144 0.000 0.776 200 P CB 1.091 32.870 31.700 0.132 0.000 0.876 201 I N 1.726 122.353 120.570 0.095 0.000 4.035 201 I HA 0.240 4.411 4.170 0.002 0.000 0.321 201 I C 0.489 176.626 176.117 0.032 0.000 1.289 201 I CA -0.120 61.220 61.300 0.067 0.000 1.236 201 I CB -0.390 37.641 38.000 0.051 0.000 1.076 201 I HN 0.272 nan 8.210 nan 0.000 0.418 202 A N 0.376 123.215 122.820 0.032 0.000 2.545 202 A HA 0.217 4.538 4.320 0.002 0.000 0.253 202 A C 0.175 177.808 177.584 0.082 0.000 1.074 202 A CA 0.079 52.090 52.037 -0.044 0.000 0.760 202 A CB -1.160 17.873 19.000 0.055 0.000 1.005 202 A HN 0.438 nan 8.150 nan 0.000 0.506 203 F N 0.016 119.993 119.950 0.045 0.000 3.093 203 F HA -0.213 4.315 4.527 0.002 0.000 0.287 203 F C 0.467 176.287 175.800 0.035 0.000 0.882 203 F CA 1.432 59.455 58.000 0.039 0.000 1.063 203 F CB -1.894 37.125 39.000 0.032 0.000 1.097 203 F HN 0.767 nan 8.300 nan 0.000 0.604 204 N N 0.162 118.937 118.700 0.125 0.000 2.571 204 N HA 0.847 5.588 4.740 0.002 0.000 0.273 204 N C -1.332 174.214 175.510 0.060 0.000 1.340 204 N CA -0.249 52.855 53.050 0.091 0.000 0.789 204 N CB 1.959 40.497 38.487 0.085 0.000 1.514 204 N HN 0.172 nan 8.380 nan 0.000 0.499 205 A N 1.605 124.450 122.820 0.041 0.000 2.411 205 A HA 0.566 4.887 4.320 0.002 0.000 0.285 205 A C -1.432 176.157 177.584 0.009 0.000 1.129 205 A CA -0.478 51.572 52.037 0.021 0.000 0.736 205 A CB 0.111 19.116 19.000 0.009 0.000 1.186 205 A HN 0.533 nan 8.150 nan 0.000 0.445 206 L N 4.724 125.958 121.223 0.019 0.000 2.265 206 L HA 0.410 4.751 4.340 0.002 0.000 0.289 206 L C -1.691 175.186 176.870 0.011 0.000 1.033 206 L CA -1.721 53.139 54.840 0.034 0.000 0.814 206 L CB 2.046 44.155 42.059 0.084 0.000 1.203 206 L HN 0.516 nan 8.230 nan 0.000 0.423 207 P HA 0.021 nan 4.420 nan 0.000 0.235 207 P C -0.606 176.702 177.300 0.014 0.000 1.725 207 P CA 0.055 63.151 63.100 -0.007 0.000 0.894 207 P CB 0.238 31.934 31.700 -0.006 0.000 1.704 208 Q N 0.797 120.597 119.800 0.000 0.000 2.285 208 Q HA 0.527 4.869 4.340 0.002 0.000 0.269 208 Q C -1.534 174.414 176.000 -0.087 0.000 1.030 208 Q CA -0.690 55.064 55.803 -0.082 0.000 0.788 208 Q CB 1.835 30.563 28.738 -0.017 0.000 1.266 208 Q HN 0.118 nan 8.270 nan 0.000 0.438 209 I N 3.753 124.241 120.570 -0.137 0.000 2.466 209 I HA 0.345 4.516 4.170 0.002 0.000 0.289 209 I C -0.294 175.755 176.117 -0.113 0.000 1.026 209 I CA -0.453 60.790 61.300 -0.095 0.000 1.078 209 I CB 1.766 39.720 38.000 -0.077 0.000 1.249 209 I HN 0.838 nan 8.210 nan 0.000 0.429 210 D N 2.300 122.653 120.400 -0.077 0.000 4.199 210 D HA -0.169 4.472 4.640 0.002 0.000 0.291 210 D C -0.821 175.417 176.300 -0.103 0.000 2.213 210 D CA 1.001 54.968 54.000 -0.056 0.000 1.174 210 D CB 0.220 41.024 40.800 0.007 0.000 1.012 210 D HN 0.348 nan 8.370 nan 0.000 1.213 211 V N -1.951 117.959 119.914 -0.006 0.000 3.211 211 V HA 0.767 4.888 4.120 0.002 0.000 0.319 211 V C 0.529 176.620 176.094 -0.005 0.000 1.096 211 V CA -0.758 61.550 62.300 0.013 0.000 1.029 211 V CB 0.886 32.781 31.823 0.120 0.000 1.137 211 V HN 0.370 nan 8.190 nan 0.000 0.453 212 F N 1.203 121.231 119.950 0.129 0.000 2.384 212 F HA 0.593 5.121 4.527 0.002 0.000 0.338 212 F C 1.180 176.978 175.800 -0.003 0.000 1.103 212 F CA 0.252 58.282 58.000 0.049 0.000 1.157 212 F CB 1.603 40.616 39.000 0.022 0.000 1.167 212 F HN 0.900 nan 8.300 nan 0.000 0.529 213 T N -1.974 112.594 114.554 0.022 0.000 2.897 213 T HA 0.221 4.572 4.350 0.002 0.000 0.278 213 T C 0.753 175.463 174.700 0.017 0.000 0.981 213 T CA -0.833 61.184 62.100 -0.138 0.000 0.973 213 T CB 1.049 69.671 68.868 -0.411 0.000 1.092 213 T HN 0.460 nan 8.240 nan 0.000 0.543 214 D N 1.089 121.481 120.400 -0.014 0.000 2.221 214 D HA -0.115 4.526 4.640 0.002 0.000 0.204 214 D C 1.536 177.853 176.300 0.028 0.000 0.982 214 D CA 1.225 55.232 54.000 0.013 0.000 0.857 214 D CB -0.233 40.567 40.800 0.000 0.000 0.934 214 D HN 0.770 nan 8.370 nan 0.000 0.475 215 N N 0.151 118.878 118.700 0.045 0.000 2.314 215 N HA -0.084 4.657 4.740 0.002 0.000 0.200 215 N C -0.262 175.362 175.510 0.191 0.000 1.135 215 N CA 0.230 53.339 53.050 0.099 0.000 0.835 215 N CB 0.279 38.812 38.487 0.077 0.000 0.989 215 N HN -0.175 nan 8.380 nan 0.000 0.478 216 D N -1.642 118.848 120.400 0.149 0.000 2.978 216 D HA -0.224 4.417 4.640 0.002 0.000 0.205 216 D C -0.826 175.596 176.300 0.203 0.000 1.093 216 D CA 0.941 55.023 54.000 0.137 0.000 1.006 216 D CB -1.747 39.054 40.800 0.001 0.000 1.116 216 D HN 0.506 nan 8.370 nan 0.000 0.419 217 Y N 0.890 121.246 120.300 0.095 0.000 2.307 217 Y HA 0.330 4.882 4.550 0.002 0.000 0.324 217 Y C 1.879 177.775 175.900 -0.008 0.000 1.238 217 Y CA -0.026 58.105 58.100 0.052 0.000 1.280 217 Y CB 0.840 39.287 38.460 -0.022 0.000 1.248 217 Y HN -0.117 nan 8.280 nan 0.000 0.508 218 T N -1.923 112.631 114.554 -0.001 0.000 2.788 218 T HA 0.048 4.399 4.350 0.002 0.000 0.287 218 T C 0.645 175.290 174.700 -0.092 0.000 1.007 218 T CA -0.268 61.703 62.100 -0.214 0.000 1.005 218 T CB 0.387 69.020 68.868 -0.391 0.000 1.012 218 T HN 0.627 nan 8.240 nan 0.000 0.530 219 Y N -0.157 120.086 120.300 -0.094 0.000 2.352 219 Y HA -0.011 4.540 4.550 0.002 0.000 0.292 219 Y C 2.741 178.613 175.900 -0.047 0.000 1.136 219 Y CA 1.598 59.668 58.100 -0.050 0.000 1.227 219 Y CB -0.173 38.257 38.460 -0.051 0.000 0.991 219 Y HN 0.841 nan 8.280 nan 0.000 0.545 220 E N 0.639 120.883 120.200 0.073 0.000 2.028 220 E HA -0.190 4.161 4.350 0.002 0.000 0.191 220 E C 1.771 178.381 176.600 0.017 0.000 0.988 220 E CA 1.748 58.164 56.400 0.026 0.000 0.799 220 E CB -0.060 29.627 29.700 -0.021 0.000 0.755 220 E HN 0.479 nan 8.360 nan 0.000 0.447 221 E N -0.547 119.665 120.200 0.020 0.000 2.085 221 E HA -0.188 4.163 4.350 0.002 0.000 0.194 221 E C 1.912 178.521 176.600 0.015 0.000 0.994 221 E CA 1.344 57.777 56.400 0.054 0.000 0.801 221 E CB -0.098 29.703 29.700 0.168 0.000 0.743 221 E HN 0.291 nan 8.360 nan 0.000 0.453 222 M N 0.538 120.129 119.600 -0.015 0.000 2.319 222 M HA -0.056 4.425 4.480 0.002 0.000 0.265 222 M C 1.757 178.038 176.300 -0.033 0.000 1.068 222 M CA 1.302 56.556 55.300 -0.077 0.000 1.118 222 M CB -0.394 32.127 32.600 -0.133 0.000 1.395 222 M HN -0.017 nan 8.290 nan 0.000 0.435 223 K N -0.403 120.004 120.400 0.013 0.000 2.097 223 K HA -0.014 4.308 4.320 0.002 0.000 0.205 223 K C 2.019 178.622 176.600 0.004 0.000 1.050 223 K CA 0.996 57.297 56.287 0.023 0.000 0.938 223 K CB -0.047 32.480 32.500 0.044 0.000 0.718 223 K HN 0.322 nan 8.250 nan 0.000 0.442 224 M N 0.138 119.738 119.600 -0.000 0.000 2.159 224 M HA -0.150 4.331 4.480 0.002 0.000 0.263 224 M C 2.105 178.397 176.300 -0.013 0.000 1.063 224 M CA 1.509 56.807 55.300 -0.003 0.000 1.110 224 M CB -0.484 32.117 32.600 0.001 0.000 1.374 224 M HN 0.127 nan 8.290 nan 0.000 0.411 225 T N 0.765 115.300 114.554 -0.031 0.000 2.614 225 T HA -0.129 4.222 4.350 0.002 0.000 0.263 225 T C 1.797 176.474 174.700 -0.039 0.000 1.055 225 T CA 1.379 63.449 62.100 -0.050 0.000 1.162 225 T CB -0.131 68.676 68.868 -0.101 0.000 0.863 225 T HN 0.343 nan 8.240 nan 0.000 0.414 226 K N 0.840 121.217 120.400 -0.038 0.000 2.097 226 K HA -0.022 4.299 4.320 0.002 0.000 0.205 226 K C 2.414 179.006 176.600 -0.014 0.000 1.050 226 K CA 1.074 57.344 56.287 -0.027 0.000 0.938 226 K CB -0.038 32.447 32.500 -0.025 0.000 0.718 226 K HN 0.425 nan 8.250 nan 0.000 0.442 227 E N 0.105 120.300 120.200 -0.009 0.000 2.107 227 E HA -0.109 4.242 4.350 0.002 0.000 0.191 227 E C 1.868 178.466 176.600 -0.003 0.000 0.982 227 E CA 1.200 57.598 56.400 -0.003 0.000 0.809 227 E CB 0.006 29.707 29.700 0.002 0.000 0.756 227 E HN 0.232 nan 8.360 nan 0.000 0.459 228 T N 1.415 115.966 114.554 -0.005 0.000 2.684 228 T HA -0.174 4.177 4.350 0.002 0.000 0.267 228 T C 1.696 176.394 174.700 -0.003 0.000 1.036 228 T CA 1.346 63.444 62.100 -0.004 0.000 1.148 228 T CB -0.114 68.750 68.868 -0.006 0.000 0.863 228 T HN 0.107 nan 8.240 nan 0.000 0.436 229 K N 0.737 121.133 120.400 -0.006 0.000 2.097 229 K HA -0.063 4.258 4.320 0.002 0.000 0.206 229 K C 2.364 178.965 176.600 0.003 0.000 1.049 229 K CA 1.076 57.361 56.287 -0.004 0.000 0.933 229 K CB -0.073 32.421 32.500 -0.010 0.000 0.717 229 K HN 0.247 nan 8.250 nan 0.000 0.442 230 K N 1.279 121.679 120.400 0.001 0.000 2.062 230 K HA -0.047 4.274 4.320 0.002 0.000 0.205 230 K C 1.950 178.554 176.600 0.007 0.000 1.051 230 K CA 0.911 57.201 56.287 0.005 0.000 0.941 230 K CB 0.037 32.538 32.500 0.002 0.000 0.719 230 K HN -0.008 nan 8.250 nan 0.000 0.440 231 I N 0.593 121.164 120.570 0.002 0.000 2.202 231 I HA -0.229 3.942 4.170 0.002 0.000 0.242 231 I C 2.221 178.347 176.117 0.015 0.000 1.091 231 I CA 1.289 62.588 61.300 -0.003 0.000 1.368 231 I CB -0.037 37.960 38.000 -0.005 0.000 1.058 231 I HN 0.215 nan 8.210 nan 0.000 0.410 232 M N -0.202 119.410 119.600 0.020 0.000 2.561 232 M HA 0.017 4.498 4.480 0.002 0.000 0.238 232 M C -0.071 176.253 176.300 0.040 0.000 1.131 232 M CA 0.531 55.850 55.300 0.032 0.000 1.046 232 M CB 0.086 32.696 32.600 0.017 0.000 1.532 232 M HN 0.106 nan 8.290 nan 0.000 0.497 233 E N 0.910 121.132 120.200 0.038 0.000 2.360 233 E HA -0.226 4.125 4.350 0.002 0.000 0.238 233 E C -0.466 176.150 176.600 0.026 0.000 1.186 233 E CA 0.408 56.832 56.400 0.041 0.000 0.719 233 E CB -1.647 28.097 29.700 0.073 0.000 1.236 233 E HN 0.358 nan 8.360 nan 0.000 0.386 234 D N -0.024 120.386 120.400 0.017 0.000 2.375 234 D HA 0.147 4.788 4.640 0.002 0.000 0.241 234 D C -0.070 176.232 176.300 0.003 0.000 1.361 234 D CA -0.541 53.465 54.000 0.010 0.000 0.995 234 D CB 1.010 41.816 40.800 0.010 0.000 1.312 234 D HN -0.164 nan 8.370 nan 0.000 0.576 235 D N 0.666 121.067 120.400 0.001 0.000 2.371 235 D HA -0.097 4.544 4.640 0.002 0.000 0.221 235 D C 1.722 178.018 176.300 -0.006 0.000 0.986 235 D CA 0.582 54.579 54.000 -0.005 0.000 0.899 235 D CB 0.346 41.143 40.800 -0.005 0.000 0.902 235 D HN 0.385 nan 8.370 nan 0.000 0.530 236 S N -0.377 115.321 115.700 -0.002 0.000 2.558 236 S HA 0.046 4.517 4.470 0.002 0.000 0.217 236 S C 0.920 175.520 174.600 -0.001 0.000 0.975 236 S CA -0.344 57.855 58.200 -0.002 0.000 0.912 236 S CB -0.201 63.000 63.200 0.002 0.000 0.776 236 S HN 0.089 nan 8.310 nan 0.000 0.526 237 I N 3.055 123.624 120.570 -0.002 0.000 2.494 237 I HA 0.231 4.402 4.170 0.002 0.000 0.289 237 I C 0.753 176.867 176.117 -0.005 0.000 1.106 237 I CA -0.380 60.919 61.300 -0.002 0.000 1.369 237 I CB 0.444 38.443 38.000 -0.002 0.000 1.410 237 I HN 0.261 nan 8.210 nan 0.000 0.523 238 A N 7.418 130.238 122.820 -0.000 0.000 2.484 238 A HA 0.452 4.774 4.320 0.002 0.000 0.268 238 A C -0.168 177.417 177.584 0.002 0.000 1.114 238 A CA -0.115 51.922 52.037 -0.001 0.000 0.780 238 A CB 0.002 19.009 19.000 0.013 0.000 1.061 238 A HN 0.517 nan 8.150 nan 0.000 0.505 239 V N 2.970 122.876 119.914 -0.013 0.000 2.483 239 V HA 0.550 4.671 4.120 0.002 0.000 0.297 239 V C -0.041 176.041 176.094 -0.020 0.000 1.027 239 V CA -0.396 61.900 62.300 -0.007 0.000 0.855 239 V CB 1.764 33.578 31.823 -0.015 0.000 0.995 239 V HN 0.851 nan 8.190 nan 0.000 0.424 240 S N 2.902 118.618 115.700 0.026 0.000 2.538 240 S HA 0.912 5.383 4.470 0.002 0.000 0.288 240 S C -0.294 174.377 174.600 0.118 0.000 1.108 240 S CA -0.443 57.797 58.200 0.068 0.000 0.971 240 S CB 1.966 65.240 63.200 0.124 0.000 1.041 240 S HN 1.148 nan 8.310 nan 0.000 0.483 241 A N 1.987 124.910 122.820 0.171 0.000 2.454 241 A HA 0.863 5.184 4.320 0.002 0.000 0.302 241 A C -0.650 177.013 177.584 0.131 0.000 1.079 241 A CA -0.727 51.383 52.037 0.121 0.000 0.731 241 A CB 1.546 20.588 19.000 0.070 0.000 1.299 241 A HN 0.562 nan 8.150 nan 0.000 0.413 242 T N 1.139 115.719 114.554 0.044 0.000 2.786 242 T HA 0.472 4.823 4.350 0.002 0.000 0.283 242 T C -0.885 173.788 174.700 -0.044 0.000 0.992 242 T CA -0.111 61.982 62.100 -0.012 0.000 0.954 242 T CB 0.419 69.261 68.868 -0.043 0.000 0.934 242 T HN 0.663 nan 8.240 nan 0.000 0.440 243 C N 4.211 123.478 119.300 -0.056 0.000 2.281 243 C HA 0.728 5.190 4.460 0.002 0.000 0.323 243 C C 0.078 175.009 174.990 -0.099 0.000 1.270 243 C CA -0.820 58.148 59.018 -0.083 0.000 1.559 243 C CB -0.227 27.468 27.740 -0.074 0.000 2.239 243 C HN 0.680 nan 8.230 nan 0.000 0.488 244 V N 3.955 123.793 119.914 -0.127 0.000 2.540 244 V HA 0.528 4.649 4.120 0.002 0.000 0.302 244 V C -0.031 176.012 176.094 -0.084 0.000 1.035 244 V CA -0.685 61.545 62.300 -0.118 0.000 0.873 244 V CB 1.773 33.485 31.823 -0.186 0.000 0.992 244 V HN 0.771 nan 8.190 nan 0.000 0.428 245 R N 3.912 124.390 120.500 -0.038 0.000 2.410 245 R HA 0.762 5.103 4.340 0.002 0.000 0.288 245 R C -0.561 175.755 176.300 0.026 0.000 1.051 245 R CA -0.122 55.981 56.100 0.005 0.000 1.021 245 R CB 0.837 31.151 30.300 0.022 0.000 1.032 245 R HN 0.828 nan 8.270 nan 0.000 0.481 246 I N -0.321 120.285 120.570 0.060 0.000 3.074 246 I HA 0.583 4.754 4.170 0.002 0.000 0.310 246 I C -2.336 173.816 176.117 0.059 0.000 1.153 246 I CA -3.173 58.170 61.300 0.073 0.000 0.993 246 I CB 2.868 40.948 38.000 0.133 0.000 1.237 246 I HN 0.456 nan 8.210 nan 0.000 0.443 247 P HA 0.220 nan 4.420 nan 0.000 0.231 247 P C -0.915 176.383 177.300 -0.004 0.000 1.756 247 P CA 0.099 63.185 63.100 -0.025 0.000 0.990 247 P CB -0.138 31.489 31.700 -0.122 0.000 1.973 248 V N 2.402 122.339 119.914 0.038 0.000 2.588 248 V HA 0.208 4.329 4.120 0.002 0.000 0.304 248 V C 1.464 177.585 176.094 0.044 0.000 1.042 248 V CA -0.526 61.803 62.300 0.049 0.000 0.877 248 V CB 2.300 34.178 31.823 0.091 0.000 0.996 248 V HN 0.186 nan 8.190 nan 0.000 0.425 249 L N 1.803 123.042 121.223 0.026 0.000 2.023 249 L HA 0.119 4.460 4.340 0.002 0.000 0.205 249 L C 0.667 177.547 176.870 0.016 0.000 1.073 249 L CA 1.192 56.044 54.840 0.019 0.000 0.745 249 L CB -0.057 42.007 42.059 0.009 0.000 0.900 249 L HN 0.628 nan 8.230 nan 0.000 0.435 250 S N -1.115 114.590 115.700 0.009 0.000 2.541 250 S HA 0.736 5.207 4.470 0.002 0.000 0.280 250 S C -0.689 173.902 174.600 -0.015 0.000 1.112 250 S CA -0.245 57.944 58.200 -0.018 0.000 0.925 250 S CB 2.327 65.518 63.200 -0.016 0.000 1.067 250 S HN 0.381 nan 8.310 nan 0.000 0.479 251 A N 2.418 125.193 122.820 -0.075 0.000 2.434 251 A HA 0.056 4.377 4.320 0.002 0.000 0.686 251 A C -0.860 176.737 177.584 0.023 0.000 0.139 251 A CA -0.690 51.316 52.037 -0.050 0.000 0.028 251 A CB -1.517 17.495 19.000 0.020 0.000 3.972 251 A HN 0.785 nan 8.150 nan 0.000 0.548 252 H N 1.504 120.592 119.070 0.029 0.000 2.610 252 H HA 0.640 5.197 4.556 0.002 0.000 0.336 252 H C 0.722 176.012 175.328 -0.064 0.000 1.087 252 H CA 0.508 56.562 56.048 0.009 0.000 1.405 252 H CB 1.310 31.076 29.762 0.006 0.000 1.460 252 H HN 0.729 nan 8.280 nan 0.000 0.538 253 S N 2.325 118.039 115.700 0.023 0.000 2.568 253 S HA 0.513 4.984 4.470 0.002 0.000 0.302 253 S C -0.226 174.145 174.600 -0.382 0.000 1.082 253 S CA -0.999 56.968 58.200 -0.388 0.000 1.009 253 S CB 1.963 64.846 63.200 -0.530 0.000 1.069 253 S HN 0.551 nan 8.310 nan 0.000 0.500 254 E N 0.856 120.616 120.200 -0.733 0.000 2.274 254 E HA 0.284 4.635 4.350 0.002 0.000 0.269 254 E C -1.427 175.030 176.600 -0.239 0.000 0.891 254 E CA -0.354 55.878 56.400 -0.280 0.000 0.784 254 E CB 1.988 31.608 29.700 -0.134 0.000 1.225 254 E HN 0.452 nan 8.360 nan 0.000 0.412 255 S N 2.610 118.450 115.700 0.234 0.000 2.448 255 S HA 0.309 4.781 4.470 0.002 0.000 0.279 255 S C -0.431 174.300 174.600 0.220 0.000 1.195 255 S CA -0.460 57.988 58.200 0.413 0.000 1.051 255 S CB 0.170 63.705 63.200 0.559 0.000 0.948 255 S HN 0.281 nan 8.310 nan 0.000 0.493 256 V N 6.734 126.757 119.914 0.183 0.000 2.495 256 V HA 0.464 4.585 4.120 0.002 0.000 0.298 256 V C -0.853 175.330 176.094 0.148 0.000 1.031 256 V CA -0.835 61.541 62.300 0.127 0.000 0.871 256 V CB 1.325 33.196 31.823 0.080 0.000 0.988 256 V HN 0.853 nan 8.190 nan 0.000 0.432 257 Y N 6.515 126.808 120.300 -0.012 0.000 2.376 257 Y HA 0.810 5.361 4.550 0.002 0.000 0.340 257 Y C -0.427 175.484 175.900 0.019 0.000 0.965 257 Y CA -1.107 56.972 58.100 -0.034 0.000 1.078 257 Y CB 1.582 39.953 38.460 -0.148 0.000 1.193 257 Y HN 0.686 nan 8.280 nan 0.000 0.452 258 I N 1.602 121.745 120.570 -0.711 0.000 2.934 258 I HA 0.691 4.862 4.170 0.002 0.000 0.306 258 I C -1.469 174.203 176.117 -0.742 0.000 1.110 258 I CA -1.100 59.873 61.300 -0.545 0.000 1.019 258 I CB 2.747 40.613 38.000 -0.223 0.000 1.227 258 I HN 0.565 nan 8.210 nan 0.000 0.434 259 E N 2.847 122.814 120.200 -0.389 0.000 2.176 259 E HA 0.387 4.739 4.350 0.002 0.000 0.267 259 E C -0.704 175.834 176.600 -0.103 0.000 0.893 259 E CA -0.806 55.467 56.400 -0.212 0.000 0.761 259 E CB 2.237 31.888 29.700 -0.082 0.000 1.133 259 E HN 0.789 nan 8.360 nan 0.000 0.409 260 T N 0.095 114.604 114.554 -0.076 0.000 2.816 260 T HA 0.222 4.574 4.350 0.002 0.000 0.282 260 T C 0.954 175.665 174.700 0.018 0.000 0.993 260 T CA -0.694 61.401 62.100 -0.008 0.000 0.994 260 T CB 1.407 70.278 68.868 0.005 0.000 1.025 260 T HN 0.248 nan 8.240 nan 0.000 0.529 261 K N 0.030 120.463 120.400 0.056 0.000 2.167 261 K HA 0.097 4.418 4.320 0.002 0.000 0.203 261 K C 0.539 177.179 176.600 0.066 0.000 1.052 261 K CA 1.008 57.328 56.287 0.054 0.000 0.956 261 K CB 0.206 32.740 32.500 0.057 0.000 0.735 261 K HN 0.592 nan 8.250 nan 0.000 0.451 262 E N -0.308 119.954 120.200 0.105 0.000 2.343 262 E HA 0.198 4.549 4.350 0.002 0.000 0.270 262 E C -0.889 175.741 176.600 0.050 0.000 0.895 262 E CA -0.876 55.591 56.400 0.111 0.000 0.767 262 E CB 2.006 31.825 29.700 0.199 0.000 1.248 262 E HN -0.286 nan 8.360 nan 0.000 0.440 263 V N 1.154 121.067 119.914 -0.002 0.000 2.673 263 V HA 0.238 4.359 4.120 0.002 0.000 0.303 263 V C 0.196 176.111 176.094 -0.298 0.000 1.046 263 V CA 0.243 62.474 62.300 -0.114 0.000 1.126 263 V CB 0.687 32.468 31.823 -0.069 0.000 0.934 263 V HN 0.727 nan 8.190 nan 0.000 0.487 264 A N 7.504 129.978 122.820 -0.578 0.000 2.360 264 A HA 0.716 5.037 4.320 0.002 0.000 0.309 264 A C -2.493 174.644 177.584 -0.744 0.000 1.311 264 A CA -1.706 49.567 52.037 -1.274 0.000 0.805 264 A CB 0.640 18.626 19.000 -1.690 0.000 1.144 264 A HN 0.683 nan 8.150 nan 0.000 0.486 265 P HA -0.036 nan 4.420 nan 0.000 0.260 265 P C 1.153 178.310 177.300 -0.239 0.000 1.172 265 P CA -0.117 62.847 63.100 -0.227 0.000 0.760 265 P CB 0.413 32.071 31.700 -0.069 0.000 0.773 266 I N 2.651 123.124 120.570 -0.161 0.000 2.248 266 I HA -0.212 3.960 4.170 0.002 0.000 0.248 266 I C 1.852 177.939 176.117 -0.051 0.000 1.107 266 I CA 1.763 62.995 61.300 -0.115 0.000 1.373 266 I CB -0.869 37.089 38.000 -0.069 0.000 1.055 266 I HN 0.465 nan 8.210 nan 0.000 0.418 267 E N 0.600 120.789 120.200 -0.019 0.000 2.152 267 E HA -0.162 4.189 4.350 0.002 0.000 0.192 267 E C 2.026 178.665 176.600 0.065 0.000 0.983 267 E CA 0.682 57.097 56.400 0.026 0.000 0.818 267 E CB -0.079 29.640 29.700 0.031 0.000 0.758 267 E HN 0.575 nan 8.360 nan 0.000 0.467 268 E N 0.387 120.636 120.200 0.082 0.000 2.150 268 E HA -0.103 4.248 4.350 0.002 0.000 0.193 268 E C 2.144 178.925 176.600 0.301 0.000 0.985 268 E CA 0.748 57.283 56.400 0.224 0.000 0.814 268 E CB 0.162 30.090 29.700 0.379 0.000 0.752 268 E HN 0.018 nan 8.360 nan 0.000 0.466 269 V N 1.433 121.394 119.914 0.077 0.000 2.323 269 V HA -0.250 3.871 4.120 0.002 0.000 0.244 269 V C 2.074 178.240 176.094 0.121 0.000 1.041 269 V CA 1.672 64.019 62.300 0.078 0.000 1.025 269 V CB -0.373 31.366 31.823 -0.139 0.000 0.656 269 V HN 0.163 nan 8.190 nan 0.000 0.451 270 K N 0.557 121.004 120.400 0.079 0.000 2.020 270 K HA -0.226 4.095 4.320 0.002 0.000 0.212 270 K C 2.305 178.970 176.600 0.109 0.000 1.050 270 K CA 1.794 58.134 56.287 0.088 0.000 0.929 270 K CB -0.546 31.997 32.500 0.072 0.000 0.714 270 K HN 0.470 nan 8.250 nan 0.000 0.443 271 A N 1.231 124.122 122.820 0.118 0.000 1.933 271 A HA -0.132 4.190 4.320 0.002 0.000 0.218 271 A C 2.329 179.993 177.584 0.134 0.000 1.175 271 A CA 1.918 54.026 52.037 0.118 0.000 0.628 271 A CB -0.662 18.408 19.000 0.116 0.000 0.814 271 A HN 0.375 nan 8.150 nan 0.000 0.444 272 A N -0.372 122.553 122.820 0.175 0.000 1.929 272 A HA 0.032 4.353 4.320 0.002 0.000 0.216 272 A C 2.094 179.769 177.584 0.152 0.000 1.176 272 A CA 1.333 53.470 52.037 0.167 0.000 0.628 272 A CB -0.484 18.655 19.000 0.233 0.000 0.816 272 A HN 0.471 nan 8.150 nan 0.000 0.444 273 I N -0.335 120.317 120.570 0.136 0.000 2.315 273 I HA -0.221 3.950 4.170 0.002 0.000 0.248 273 I C 2.898 179.106 176.117 0.151 0.000 1.117 273 I CA 0.921 62.290 61.300 0.116 0.000 1.404 273 I CB -0.182 37.871 38.000 0.089 0.000 1.071 273 I HN 0.348 nan 8.210 nan 0.000 0.419 274 A N 0.576 123.474 122.820 0.130 0.000 1.930 274 A HA -0.079 4.242 4.320 0.002 0.000 0.217 274 A C 2.398 180.052 177.584 0.117 0.000 1.175 274 A CA 1.602 53.708 52.037 0.114 0.000 0.627 274 A CB -0.658 18.399 19.000 0.096 0.000 0.815 274 A HN 0.410 nan 8.150 nan 0.000 0.443 275 A N -1.913 120.985 122.820 0.131 0.000 2.206 275 A HA 0.303 4.624 4.320 0.002 0.000 0.211 275 A C 0.570 178.242 177.584 0.147 0.000 1.158 275 A CA 0.009 52.115 52.037 0.116 0.000 0.761 275 A CB -0.446 18.614 19.000 0.101 0.000 0.801 275 A HN 0.444 nan 8.150 nan 0.000 0.473 276 F N 1.054 121.019 119.950 0.024 0.000 2.411 276 F HA 0.491 5.019 4.527 0.002 0.000 0.350 276 F C -2.466 173.341 175.800 0.013 0.000 1.114 276 F CA -2.967 55.044 58.000 0.018 0.000 1.135 276 F CB 1.017 40.031 39.000 0.023 0.000 1.120 276 F HN -0.096 nan 8.300 nan 0.000 0.495 277 P HA 0.209 nan 4.420 nan 0.000 0.263 277 P C 0.367 177.551 177.300 -0.194 0.000 1.195 277 P CA 1.134 64.051 63.100 -0.306 0.000 0.762 277 P CB 0.578 32.055 31.700 -0.370 0.000 0.799 278 G N 1.908 110.684 108.800 -0.040 0.000 2.195 278 G HA2 -0.098 3.863 3.960 0.002 0.000 0.246 278 G HA3 -0.098 3.863 3.960 0.002 0.000 0.246 278 G C 0.242 175.152 174.900 0.017 0.000 0.984 278 G CA -0.021 45.095 45.100 0.026 0.000 0.633 278 G HN 0.873 nan 8.290 nan 0.000 0.525 279 A N -0.396 122.467 122.820 0.072 0.000 2.337 279 A HA 0.866 5.187 4.320 0.002 0.000 0.329 279 A C -0.464 177.113 177.584 -0.013 0.000 1.146 279 A CA -0.288 51.775 52.037 0.044 0.000 0.800 279 A CB 2.299 21.416 19.000 0.194 0.000 1.220 279 A HN 1.165 nan 8.150 nan 0.000 0.472 280 V N 2.968 122.831 119.914 -0.086 0.000 2.531 280 V HA 0.302 4.424 4.120 0.002 0.000 0.301 280 V C -0.592 175.578 176.094 0.126 0.000 1.034 280 V CA -0.498 61.806 62.300 0.006 0.000 0.865 280 V CB 1.533 33.333 31.823 -0.038 0.000 0.995 280 V HN 0.863 nan 8.190 nan 0.000 0.424 281 L N 4.771 126.075 121.223 0.135 0.000 2.369 281 L HA 0.376 4.717 4.340 0.002 0.000 0.279 281 L C 0.321 177.296 176.870 0.176 0.000 1.108 281 L CA 0.931 55.861 54.840 0.150 0.000 0.852 281 L CB 0.333 42.462 42.059 0.117 0.000 1.169 281 L HN 0.717 nan 8.230 nan 0.000 0.452 282 E N 4.043 124.365 120.200 0.205 0.000 2.683 282 E HA 0.236 4.587 4.350 0.002 0.000 0.224 282 E C -1.391 175.300 176.600 0.152 0.000 1.046 282 E CA -0.181 56.320 56.400 0.169 0.000 0.811 282 E CB 0.520 30.334 29.700 0.191 0.000 1.296 282 E HN 0.473 nan 8.360 nan 0.000 0.421 283 D N 2.169 122.640 120.400 0.117 0.000 2.375 283 D HA 0.148 4.789 4.640 0.002 0.000 0.241 283 D C -1.695 174.658 176.300 0.087 0.000 1.361 283 D CA -0.357 53.714 54.000 0.119 0.000 0.995 283 D CB 1.006 41.881 40.800 0.125 0.000 1.312 283 D HN 0.219 nan 8.370 nan 0.000 0.576 284 D N 3.474 123.921 120.400 0.078 0.000 2.826 284 D HA 0.002 4.643 4.640 0.002 0.000 0.239 284 D C 1.295 177.647 176.300 0.087 0.000 1.329 284 D CA -0.390 53.661 54.000 0.084 0.000 0.854 284 D CB 0.566 41.409 40.800 0.073 0.000 1.494 284 D HN 0.102 nan 8.370 nan 0.000 0.540 285 V N 0.708 120.675 119.914 0.087 0.000 2.720 285 V HA -0.028 4.093 4.120 0.002 0.000 0.256 285 V C 2.202 178.319 176.094 0.038 0.000 1.082 285 V CA 1.732 64.082 62.300 0.084 0.000 1.101 285 V CB -0.966 30.909 31.823 0.087 0.000 0.693 285 V HN 0.387 nan 8.190 nan 0.000 0.479 286 A N 0.047 122.880 122.820 0.021 0.000 2.015 286 A HA -0.133 4.188 4.320 0.002 0.000 0.219 286 A C 1.726 179.143 177.584 -0.278 0.000 1.163 286 A CA 1.819 53.795 52.037 -0.102 0.000 0.646 286 A CB -0.791 18.148 19.000 -0.101 0.000 0.806 286 A HN 0.790 nan 8.150 nan 0.000 0.448 287 H N -1.048 118.005 119.070 -0.029 0.000 2.486 287 H HA 0.344 4.901 4.556 0.002 0.000 0.284 287 H C -0.327 174.941 175.328 -0.099 0.000 1.103 287 H CA -0.036 55.982 56.048 -0.051 0.000 1.089 287 H CB 0.011 29.744 29.762 -0.049 0.000 1.603 287 H HN 0.551 nan 8.280 nan 0.000 0.557 288 Q N 0.785 120.567 119.800 -0.031 0.000 2.439 288 Q HA -0.156 4.185 4.340 0.002 0.000 0.325 288 Q C -0.774 174.915 176.000 -0.518 0.000 1.372 288 Q CA 0.259 55.974 55.803 -0.147 0.000 0.909 288 Q CB -0.986 27.704 28.738 -0.079 0.000 1.167 288 Q HN 0.456 nan 8.270 nan 0.000 0.418 289 I N 1.722 122.080 120.570 -0.354 0.000 2.330 289 I HA 0.401 4.572 4.170 0.002 0.000 0.289 289 I C 0.022 175.963 176.117 -0.293 0.000 1.001 289 I CA -0.406 60.659 61.300 -0.391 0.000 1.193 289 I CB 0.094 38.015 38.000 -0.130 0.000 1.345 289 I HN 0.154 nan 8.210 nan 0.000 0.461 290 Y N 4.778 125.108 120.300 0.051 0.000 2.638 290 Y HA 0.668 5.219 4.550 0.002 0.000 0.335 290 Y C -3.031 172.945 175.900 0.127 0.000 1.155 290 Y CA -3.556 54.601 58.100 0.094 0.000 1.046 290 Y CB 0.080 38.566 38.460 0.043 0.000 1.303 290 Y HN 0.276 nan 8.280 nan 0.000 0.460 291 P HA 0.202 nan 4.420 nan 0.000 0.268 291 P C -1.232 176.326 177.300 0.430 0.000 1.204 291 P CA 0.075 63.390 63.100 0.358 0.000 0.768 291 P CB 0.542 32.474 31.700 0.387 0.000 0.842 292 Q N 1.190 121.122 119.800 0.220 0.000 2.347 292 Q HA 0.513 4.854 4.340 0.002 0.000 0.271 292 Q C 0.740 176.803 176.000 0.105 0.000 1.064 292 Q CA -0.794 55.135 55.803 0.210 0.000 0.800 292 Q CB 2.263 31.093 28.738 0.153 0.000 1.304 292 Q HN 0.371 nan 8.270 nan 0.000 0.438 293 A N 3.059 125.957 122.820 0.130 0.000 1.892 293 A HA -0.215 4.106 4.320 0.002 0.000 0.218 293 A C 1.787 179.395 177.584 0.040 0.000 1.188 293 A CA 2.134 54.221 52.037 0.083 0.000 0.631 293 A CB -0.883 18.177 19.000 0.100 0.000 0.822 293 A HN 0.868 nan 8.150 nan 0.000 0.447 294 I N -2.795 117.797 120.570 0.036 0.000 2.315 294 I HA -0.189 3.982 4.170 0.002 0.000 0.248 294 I C 1.600 177.704 176.117 -0.021 0.000 1.117 294 I CA 2.006 63.313 61.300 0.012 0.000 1.404 294 I CB -0.651 37.359 38.000 0.017 0.000 1.071 294 I HN 0.096 nan 8.210 nan 0.000 0.419 295 N N 1.946 120.615 118.700 -0.051 0.000 2.331 295 N HA 0.005 4.747 4.740 0.002 0.000 0.180 295 N C 1.912 177.315 175.510 -0.178 0.000 1.019 295 N CA 1.488 54.464 53.050 -0.123 0.000 0.881 295 N CB -0.186 38.197 38.487 -0.174 0.000 0.972 295 N HN 0.565 nan 8.380 nan 0.000 0.435 296 A N 0.453 123.195 122.820 -0.130 0.000 2.119 296 A HA 0.079 4.400 4.320 0.002 0.000 0.216 296 A C 0.844 178.461 177.584 0.056 0.000 1.152 296 A CA 0.034 52.052 52.037 -0.031 0.000 0.708 296 A CB -0.081 18.984 19.000 0.108 0.000 0.805 296 A HN 0.019 nan 8.150 nan 0.000 0.460 297 V N 0.587 120.509 119.914 0.014 0.000 2.458 297 V HA 0.399 4.521 4.120 0.002 0.000 0.287 297 V C 1.498 177.600 176.094 0.014 0.000 1.009 297 V CA 1.290 63.599 62.300 0.015 0.000 1.091 297 V CB -0.149 31.676 31.823 0.003 0.000 0.960 297 V HN 1.019 nan 8.190 nan 0.000 0.476 298 G N 3.718 112.529 108.800 0.019 0.000 2.179 298 G HA2 -0.204 3.757 3.960 0.002 0.000 0.220 298 G HA3 -0.204 3.757 3.960 0.002 0.000 0.220 298 G C 0.281 175.182 174.900 0.003 0.000 0.990 298 G CA 0.150 45.252 45.100 0.004 0.000 0.646 298 G HN 0.946 nan 8.290 nan 0.000 0.517 299 S N -0.893 114.836 115.700 0.049 0.000 2.537 299 S HA 0.696 5.167 4.470 0.002 0.000 0.301 299 S C 1.359 175.965 174.600 0.011 0.000 1.092 299 S CA -0.366 57.873 58.200 0.065 0.000 1.048 299 S CB 1.332 64.685 63.200 0.256 0.000 1.053 299 S HN 0.323 nan 8.310 nan 0.000 0.501 300 R N 1.168 121.586 120.500 -0.136 0.000 2.246 300 R HA 0.142 4.483 4.340 0.002 0.000 0.199 300 R C -0.208 176.039 176.300 -0.089 0.000 0.984 300 R CA 0.243 56.193 56.100 -0.250 0.000 1.015 300 R CB 0.012 29.826 30.300 -0.810 0.000 0.930 300 R HN 0.597 nan 8.270 nan 0.000 0.475 301 D N 0.526 120.826 120.400 -0.167 0.000 2.360 301 D HA 0.070 4.711 4.640 0.002 0.000 0.242 301 D C -0.156 175.876 176.300 -0.448 0.000 1.184 301 D CA 0.596 54.373 54.000 -0.371 0.000 0.930 301 D CB 1.124 41.499 40.800 -0.708 0.000 1.161 301 D HN -0.165 nan 8.370 nan 0.000 0.447 302 T N 1.217 115.512 114.554 -0.430 0.000 2.770 302 T HA 0.407 4.758 4.350 0.002 0.000 0.283 302 T C -0.444 174.036 174.700 -0.366 0.000 0.988 302 T CA -0.442 61.512 62.100 -0.244 0.000 0.957 302 T CB 0.149 68.989 68.868 -0.047 0.000 0.930 302 T HN 0.056 nan 8.240 nan 0.000 0.443 303 F N 2.390 122.373 119.950 0.055 0.000 2.436 303 F HA 0.628 5.156 4.527 0.002 0.000 0.340 303 F C 0.052 175.895 175.800 0.072 0.000 1.113 303 F CA -0.919 57.123 58.000 0.068 0.000 1.022 303 F CB 1.393 40.436 39.000 0.071 0.000 1.128 303 F HN 0.164 nan 8.300 nan 0.000 0.466 304 V N 2.316 122.377 119.914 0.245 0.000 2.656 304 V HA 0.957 5.078 4.120 0.002 0.000 0.307 304 V C 0.023 176.254 176.094 0.228 0.000 1.051 304 V CA -0.520 61.897 62.300 0.195 0.000 0.893 304 V CB 1.306 33.205 31.823 0.127 0.000 0.999 304 V HN 0.985 nan 8.190 nan 0.000 0.426 305 G N 2.181 111.140 108.800 0.265 0.000 2.753 305 G HA2 0.553 4.514 3.960 0.002 0.000 0.303 305 G HA3 0.553 4.514 3.960 0.002 0.000 0.303 305 G C -0.383 174.675 174.900 0.264 0.000 1.242 305 G CA -0.706 44.547 45.100 0.256 0.000 0.810 305 G HN 0.387 nan 8.290 nan 0.000 0.515 306 R N -1.225 119.410 120.500 0.226 0.000 3.847 306 R HA -0.164 4.177 4.340 0.002 0.000 0.304 306 R C 0.426 176.814 176.300 0.147 0.000 1.203 306 R CA 0.616 56.813 56.100 0.162 0.000 0.835 306 R CB -2.416 27.962 30.300 0.130 0.000 1.253 306 R HN 0.564 nan 8.270 nan 0.000 0.516 307 I N 2.511 123.161 120.570 0.133 0.000 2.587 307 I HA -0.007 4.164 4.170 0.002 0.000 0.284 307 I C 1.265 177.415 176.117 0.056 0.000 1.134 307 I CA 0.662 62.020 61.300 0.097 0.000 1.410 307 I CB 0.230 38.276 38.000 0.076 0.000 1.392 307 I HN 0.111 nan 8.210 nan 0.000 0.545 308 R N 5.863 126.384 120.500 0.035 0.000 2.663 308 R HA 0.432 4.773 4.340 0.002 0.000 0.267 308 R C -1.485 174.769 176.300 -0.077 0.000 1.038 308 R CA -1.215 54.871 56.100 -0.024 0.000 0.886 308 R CB 1.460 31.740 30.300 -0.033 0.000 1.249 308 R HN 0.510 nan 8.270 nan 0.000 0.463 309 K N 1.162 121.503 120.400 -0.099 0.000 2.168 309 K HA 0.132 4.453 4.320 0.002 0.000 0.258 309 K C -0.715 175.768 176.600 -0.194 0.000 1.010 309 K CA -0.383 55.837 56.287 -0.112 0.000 0.929 309 K CB 0.782 33.230 32.500 -0.087 0.000 0.998 309 K HN 0.608 nan 8.250 nan 0.000 0.479 310 D N 0.948 121.271 120.400 -0.128 0.000 2.399 310 D HA -0.007 4.634 4.640 0.002 0.000 0.241 310 D C 0.888 177.142 176.300 -0.076 0.000 1.133 310 D CA -0.173 53.755 54.000 -0.120 0.000 0.890 310 D CB 0.622 41.542 40.800 0.201 0.000 1.201 310 D HN 0.549 nan 8.370 nan 0.000 0.432 311 L N 1.818 122.998 121.223 -0.071 0.000 2.465 311 L HA 0.023 4.364 4.340 0.002 0.000 0.224 311 L C 0.870 177.734 176.870 -0.010 0.000 1.145 311 L CA 0.745 55.561 54.840 -0.039 0.000 0.834 311 L CB -0.232 41.808 42.059 -0.031 0.000 0.944 311 L HN 0.530 nan 8.230 nan 0.000 0.451 312 D N -0.582 119.825 120.400 0.012 0.000 2.559 312 D HA 0.128 4.769 4.640 0.002 0.000 0.296 312 D C 0.825 177.148 176.300 0.038 0.000 1.118 312 D CA 0.198 54.211 54.000 0.021 0.000 0.967 312 D CB 0.475 41.287 40.800 0.021 0.000 1.607 312 D HN 0.089 nan 8.370 nan 0.000 0.493 313 A N 2.345 125.210 122.820 0.074 0.000 2.444 313 A HA 0.034 4.355 4.320 0.002 0.000 0.287 313 A C 1.263 178.883 177.584 0.059 0.000 1.195 313 A CA 0.103 52.196 52.037 0.094 0.000 0.858 313 A CB 0.248 19.362 19.000 0.190 0.000 1.117 313 A HN 0.083 nan 8.150 nan 0.000 0.521 314 E N 2.013 122.232 120.200 0.031 0.000 2.181 314 E HA -0.280 4.071 4.350 0.002 0.000 0.225 314 E C 0.913 177.506 176.600 -0.012 0.000 1.073 314 E CA 2.334 58.738 56.400 0.005 0.000 0.916 314 E CB -0.012 29.691 29.700 0.006 0.000 0.793 314 E HN 0.786 nan 8.360 nan 0.000 0.472 315 K N -0.463 119.935 120.400 -0.003 0.000 2.372 315 K HA 0.158 4.479 4.320 0.002 0.000 0.200 315 K C 0.418 176.980 176.600 -0.063 0.000 1.022 315 K CA 0.020 56.283 56.287 -0.039 0.000 1.125 315 K CB 1.192 33.677 32.500 -0.024 0.000 0.855 315 K HN -0.002 nan 8.250 nan 0.000 0.524 316 G N 1.308 110.105 108.800 -0.004 0.000 2.395 316 G HA2 0.546 4.507 3.960 0.002 0.000 0.283 316 G HA3 0.546 4.507 3.960 0.002 0.000 0.283 316 G C -0.573 174.325 174.900 -0.003 0.000 1.178 316 G CA -0.430 44.660 45.100 -0.017 0.000 0.837 316 G HN 0.058 nan 8.290 nan 0.000 0.518 317 I N 1.493 122.013 120.570 -0.083 0.000 2.569 317 I HA 0.258 4.429 4.170 0.002 0.000 0.290 317 I C -0.982 175.317 176.117 0.303 0.000 1.088 317 I CA -1.015 60.312 61.300 0.044 0.000 1.047 317 I CB 2.448 40.410 38.000 -0.064 0.000 1.237 317 I HN 0.420 nan 8.210 nan 0.000 0.421 318 H N 6.495 125.641 119.070 0.126 0.000 2.502 318 H HA 0.812 5.369 4.556 0.002 0.000 0.338 318 H C -0.244 175.161 175.328 0.128 0.000 1.155 318 H CA -0.815 55.340 56.048 0.179 0.000 1.237 318 H CB 1.628 31.502 29.762 0.187 0.000 1.534 318 H HN 0.571 nan 8.280 nan 0.000 0.523 319 M N -0.097 119.674 119.600 0.284 0.000 2.949 319 M HA 0.358 4.839 4.480 0.002 0.000 0.270 319 M C -1.899 174.602 176.300 0.335 0.000 1.221 319 M CA -0.928 54.524 55.300 0.253 0.000 0.818 319 M CB 3.231 35.934 32.600 0.171 0.000 1.635 319 M HN 0.596 nan 8.290 nan 0.000 0.492 320 W N 2.565 123.910 121.300 0.075 0.000 2.538 320 W HA 0.708 5.369 4.660 0.002 0.000 0.322 320 W C -2.506 174.062 176.519 0.081 0.000 1.028 320 W CA -0.687 56.689 57.345 0.052 0.000 1.228 320 W CB 1.846 31.316 29.460 0.017 0.000 1.356 320 W HN 0.594 nan 8.180 nan 0.000 0.452 321 V N 6.505 126.222 119.914 -0.328 0.000 2.555 321 V HA 0.578 4.699 4.120 0.002 0.000 0.302 321 V C -0.407 175.469 176.094 -0.363 0.000 1.038 321 V CA -0.782 61.389 62.300 -0.216 0.000 0.887 321 V CB 1.658 33.423 31.823 -0.096 0.000 0.991 321 V HN 0.296 nan 8.190 nan 0.000 0.434 322 V N 2.874 122.715 119.914 -0.122 0.000 2.808 322 V HA 0.797 4.918 4.120 0.002 0.000 0.308 322 V C -0.440 175.729 176.094 0.125 0.000 1.099 322 V CA -0.252 62.021 62.300 -0.045 0.000 0.920 322 V CB 2.124 33.957 31.823 0.017 0.000 1.014 322 V HN 0.905 nan 8.190 nan 0.000 0.425 323 S N 1.709 117.470 115.700 0.101 0.000 2.537 323 S HA 0.333 4.805 4.470 0.002 0.000 0.271 323 S C -1.559 173.080 174.600 0.064 0.000 1.148 323 S CA -0.625 57.652 58.200 0.128 0.000 0.868 323 S CB 1.802 65.055 63.200 0.089 0.000 1.115 323 S HN 0.905 nan 8.310 nan 0.000 0.461 324 D N 2.703 123.147 120.400 0.075 0.000 2.426 324 D HA 0.015 4.656 4.640 0.002 0.000 0.261 324 D C 1.435 177.710 176.300 -0.042 0.000 1.245 324 D CA 0.195 54.201 54.000 0.011 0.000 0.917 324 D CB 0.493 41.318 40.800 0.043 0.000 1.123 324 D HN 0.666 nan 8.370 nan 0.000 0.508 325 N N 4.557 123.141 118.700 -0.194 0.000 2.309 325 N HA -0.173 4.568 4.740 0.002 0.000 0.182 325 N C 1.633 177.078 175.510 -0.109 0.000 1.018 325 N CA 0.696 53.565 53.050 -0.300 0.000 0.876 325 N CB -0.200 37.691 38.487 -0.993 0.000 0.972 325 N HN 0.491 nan 8.380 nan 0.000 0.434 326 L N -0.237 120.948 121.223 -0.063 0.000 2.509 326 L HA 0.197 4.538 4.340 0.002 0.000 0.222 326 L C 1.929 178.832 176.870 0.055 0.000 1.123 326 L CA 0.084 54.925 54.840 0.002 0.000 0.856 326 L CB -0.059 41.999 42.059 -0.001 0.000 0.985 326 L HN 0.072 nan 8.230 nan 0.000 0.456 327 L N -0.590 120.678 121.223 0.076 0.000 2.562 327 L HA 0.054 4.395 4.340 0.002 0.000 0.188 327 L C 2.263 179.281 176.870 0.247 0.000 1.342 327 L CA 0.170 55.108 54.840 0.163 0.000 1.104 327 L CB -0.524 41.604 42.059 0.115 0.000 1.257 327 L HN -0.080 nan 8.230 nan 0.000 0.632 328 K N 0.982 121.545 120.400 0.272 0.000 2.152 328 K HA -0.108 4.213 4.320 0.002 0.000 0.206 328 K C 1.693 178.368 176.600 0.125 0.000 1.048 328 K CA 1.461 57.917 56.287 0.281 0.000 0.933 328 K CB -0.752 31.901 32.500 0.254 0.000 0.721 328 K HN 0.430 nan 8.250 nan 0.000 0.447 329 G N -1.541 107.316 108.800 0.094 0.000 2.509 329 G HA2 0.065 4.026 3.960 0.002 0.000 0.218 329 G HA3 0.065 4.026 3.960 0.002 0.000 0.218 329 G C 0.946 175.883 174.900 0.061 0.000 1.124 329 G CA 0.919 46.062 45.100 0.071 0.000 0.776 329 G HN 0.484 nan 8.290 nan 0.000 0.547 330 A N -0.681 122.176 122.820 0.063 0.000 1.674 330 A HA 0.686 5.007 4.320 0.002 0.000 0.144 330 A C 2.133 179.750 177.584 0.055 0.000 1.502 330 A CA 1.212 53.280 52.037 0.051 0.000 1.644 330 A CB -0.967 18.064 19.000 0.053 0.000 1.505 330 A HN 0.674 nan 8.150 nan 0.000 1.092 331 A N -0.938 121.936 122.820 0.089 0.000 1.897 331 A HA -0.042 4.279 4.320 0.002 0.000 0.215 331 A C 2.073 179.757 177.584 0.166 0.000 1.181 331 A CA 1.585 53.687 52.037 0.108 0.000 0.620 331 A CB -0.979 18.087 19.000 0.110 0.000 0.821 331 A HN 0.944 nan 8.150 nan 0.000 0.443 332 W N 0.899 122.208 121.300 0.016 0.000 2.381 332 W HA -0.201 4.460 4.660 0.002 0.000 0.301 332 W C 1.752 178.278 176.519 0.012 0.000 1.205 332 W CA 1.580 58.934 57.345 0.015 0.000 1.285 332 W CB -0.254 29.212 29.460 0.010 0.000 1.133 332 W HN 0.470 nan 8.180 nan 0.000 0.521 333 N N 0.527 119.067 118.700 -0.267 0.000 2.104 333 N HA -0.189 4.552 4.740 0.002 0.000 0.190 333 N C 1.911 177.226 175.510 -0.325 0.000 1.024 333 N CA 2.722 55.534 53.050 -0.397 0.000 0.853 333 N CB -0.610 37.774 38.487 -0.173 0.000 1.008 333 N HN -0.070 nan 8.380 nan 0.000 0.424 334 S N -0.999 114.606 115.700 -0.159 0.000 2.368 334 S HA -0.063 4.408 4.470 0.002 0.000 0.225 334 S C 1.980 176.510 174.600 -0.117 0.000 1.030 334 S CA 0.932 59.071 58.200 -0.101 0.000 0.999 334 S CB -0.231 62.960 63.200 -0.015 0.000 0.844 334 S HN 0.170 nan 8.310 nan 0.000 0.459 335 V N 1.494 121.350 119.914 -0.098 0.000 2.453 335 V HA -0.121 4.000 4.120 0.002 0.000 0.247 335 V C 2.469 178.453 176.094 -0.184 0.000 1.048 335 V CA 1.450 63.726 62.300 -0.039 0.000 1.049 335 V CB -0.549 31.368 31.823 0.157 0.000 0.672 335 V HN 0.476 nan 8.190 nan 0.000 0.457 336 Q N -0.324 119.134 119.800 -0.570 0.000 2.170 336 Q HA -0.176 4.165 4.340 0.002 0.000 0.203 336 Q C 2.199 177.984 176.000 -0.359 0.000 0.976 336 Q CA 1.659 57.023 55.803 -0.731 0.000 0.858 336 Q CB -0.098 27.796 28.738 -1.406 0.000 0.907 336 Q HN 0.629 nan 8.270 nan 0.000 0.433 337 I N 0.230 120.621 120.570 -0.297 0.000 2.252 337 I HA -0.247 3.924 4.170 0.002 0.000 0.245 337 I C 2.355 178.382 176.117 -0.150 0.000 1.102 337 I CA 0.985 62.165 61.300 -0.201 0.000 1.385 337 I CB -0.305 37.589 38.000 -0.178 0.000 1.064 337 I HN 0.220 nan 8.210 nan 0.000 0.414 338 A N 0.302 123.046 122.820 -0.127 0.000 1.898 338 A HA -0.208 4.113 4.320 0.002 0.000 0.216 338 A C 2.201 179.762 177.584 -0.038 0.000 1.181 338 A CA 1.537 53.516 52.037 -0.097 0.000 0.620 338 A CB -0.552 18.402 19.000 -0.077 0.000 0.819 338 A HN 0.415 nan 8.150 nan 0.000 0.442 339 E N -0.769 119.428 120.200 -0.006 0.000 2.110 339 E HA -0.136 4.215 4.350 0.002 0.000 0.193 339 E C 1.982 178.618 176.600 0.060 0.000 0.988 339 E CA 1.644 58.093 56.400 0.081 0.000 0.804 339 E CB -0.254 29.501 29.700 0.092 0.000 0.745 339 E HN 0.617 nan 8.360 nan 0.000 0.458 340 T N 1.267 115.806 114.554 -0.025 0.000 2.857 340 T HA -0.049 4.303 4.350 0.002 0.000 0.266 340 T C 1.936 176.616 174.700 -0.033 0.000 1.048 340 T CA 0.535 62.611 62.100 -0.041 0.000 1.139 340 T CB -0.071 68.746 68.868 -0.086 0.000 0.874 340 T HN 0.076 nan 8.240 nan 0.000 0.455 341 L N 0.331 121.525 121.223 -0.048 0.000 2.083 341 L HA -0.128 4.213 4.340 0.002 0.000 0.209 341 L C 2.612 179.501 176.870 0.031 0.000 1.083 341 L CA 1.486 56.294 54.840 -0.053 0.000 0.752 341 L CB -0.480 41.503 42.059 -0.127 0.000 0.899 341 L HN 0.340 nan 8.230 nan 0.000 0.433 342 H N 0.122 119.179 119.070 -0.022 0.000 2.363 342 H HA -0.124 4.433 4.556 0.002 0.000 0.301 342 H C 2.081 177.457 175.328 0.080 0.000 1.074 342 H CA 1.599 57.694 56.048 0.077 0.000 1.354 342 H CB 0.111 29.962 29.762 0.149 0.000 1.397 342 H HN 0.252 nan 8.280 nan 0.000 0.516 343 E N 0.096 120.219 120.200 -0.129 0.000 2.097 343 E HA -0.173 4.179 4.350 0.002 0.000 0.196 343 E C 1.799 178.332 176.600 -0.112 0.000 1.000 343 E CA 1.149 57.449 56.400 -0.166 0.000 0.804 343 E CB 0.038 29.699 29.700 -0.064 0.000 0.740 343 E HN 0.450 nan 8.360 nan 0.000 0.454 344 R N -0.969 119.500 120.500 -0.051 0.000 2.334 344 R HA 0.105 4.446 4.340 0.002 0.000 0.216 344 R C 0.703 177.008 176.300 0.008 0.000 0.905 344 R CA 0.434 56.523 56.100 -0.017 0.000 1.064 344 R CB 0.825 31.124 30.300 -0.003 0.000 1.046 344 R HN 0.205 nan 8.270 nan 0.000 0.508 345 G N 1.352 110.162 108.800 0.017 0.000 2.221 345 G HA2 -0.252 3.709 3.960 0.002 0.000 0.265 345 G HA3 -0.252 3.709 3.960 0.002 0.000 0.265 345 G C 0.329 175.283 174.900 0.090 0.000 1.041 345 G CA -0.001 45.136 45.100 0.061 0.000 0.807 345 G HN 0.323 nan 8.290 nan 0.000 0.502 346 L N -0.465 120.814 121.223 0.094 0.000 2.769 346 L HA 0.253 4.594 4.340 0.002 0.000 0.240 346 L C 0.851 177.807 176.870 0.143 0.000 1.163 346 L CA -0.211 54.711 54.840 0.137 0.000 0.962 346 L CB 0.895 43.026 42.059 0.120 0.000 1.258 346 L HN 0.107 nan 8.230 nan 0.000 0.513 347 V N 3.280 123.259 119.914 0.108 0.000 2.267 347 V HA 0.309 4.430 4.120 0.002 0.000 0.254 347 V C 0.116 176.289 176.094 0.132 0.000 1.144 347 V CA -0.281 62.056 62.300 0.063 0.000 0.992 347 V CB -0.383 31.391 31.823 -0.082 0.000 1.199 347 V HN 0.402 nan 8.190 nan 0.000 0.493 348 R N 3.844 124.419 120.500 0.125 0.000 2.692 348 R HA 0.576 4.918 4.340 0.002 0.000 0.269 348 R C -3.518 172.831 176.300 0.081 0.000 1.030 348 R CA -2.022 54.141 56.100 0.103 0.000 0.882 348 R CB 0.603 30.956 30.300 0.088 0.000 1.250 348 R HN 0.181 nan 8.270 nan 0.000 0.465 349 P HA 0.103 nan 4.420 nan 0.000 0.267 349 P C -0.559 176.743 177.300 0.003 0.000 1.201 349 P CA 0.232 63.355 63.100 0.039 0.000 0.775 349 P CB 0.384 32.105 31.700 0.035 0.000 0.854 350 T N 1.327 115.872 114.554 -0.017 0.000 2.829 350 T HA 0.410 4.761 4.350 0.002 0.000 0.282 350 T C 1.242 175.909 174.700 -0.056 0.000 0.990 350 T CA -0.072 61.987 62.100 -0.067 0.000 1.028 350 T CB 1.521 70.337 68.868 -0.085 0.000 0.951 350 T HN 0.349 nan 8.240 nan 0.000 0.460 351 A N 2.653 125.431 122.820 -0.069 0.000 1.898 351 A HA 0.142 4.463 4.320 0.002 0.000 0.214 351 A C 0.901 178.446 177.584 -0.065 0.000 1.183 351 A CA 0.701 52.706 52.037 -0.054 0.000 0.622 351 A CB -0.050 18.919 19.000 -0.051 0.000 0.824 351 A HN 0.757 nan 8.150 nan 0.000 0.444 352 E N -0.316 119.829 120.200 -0.092 0.000 2.133 352 E HA 0.535 4.886 4.350 0.002 0.000 0.274 352 E C -0.778 175.731 176.600 -0.152 0.000 0.930 352 E CA -0.423 55.911 56.400 -0.110 0.000 0.770 352 E CB 1.255 30.884 29.700 -0.117 0.000 1.104 352 E HN 0.340 nan 8.360 nan 0.000 0.403 353 L N 4.197 125.337 121.223 -0.139 0.000 2.361 353 L HA 0.316 4.657 4.340 0.002 0.000 0.278 353 L C 0.464 177.165 176.870 -0.283 0.000 1.113 353 L CA 0.190 54.924 54.840 -0.177 0.000 0.849 353 L CB 0.052 42.050 42.059 -0.102 0.000 1.155 353 L HN 0.748 nan 8.230 nan 0.000 0.452 354 K N 3.191 123.251 120.400 -0.567 0.000 2.478 354 K HA 0.408 4.729 4.320 0.002 0.000 0.205 354 K C -1.116 175.009 176.600 -0.791 0.000 1.033 354 K CA 0.235 56.102 56.287 -0.700 0.000 1.091 354 K CB 0.397 32.400 32.500 -0.830 0.000 0.844 354 K HN 0.704 nan 8.250 nan 0.000 0.507 355 F N 1.746 121.658 119.950 -0.064 0.000 2.610 355 F HA 0.219 4.747 4.527 0.002 0.000 0.355 355 F C 0.598 176.374 175.800 -0.040 0.000 1.140 355 F CA -1.020 56.963 58.000 -0.028 0.000 1.037 355 F CB 0.975 39.927 39.000 -0.080 0.000 1.287 355 F HN -0.069 nan 8.300 nan 0.000 0.457 356 E N 4.175 124.452 120.200 0.129 0.000 2.568 356 E HA 0.158 4.509 4.350 0.002 0.000 0.262 356 E C -0.366 176.234 176.600 0.000 0.000 0.961 356 E CA 0.033 56.459 56.400 0.044 0.000 0.945 356 E CB 0.296 nan 29.700 nan 0.000 0.924 356 E HN 0.661 nan 8.360 nan 0.000 0.467 357 L N 2.259 123.428 121.223 -0.090 0.000 2.371 357 L HA 0.404 4.745 4.340 0.002 0.000 0.272 357 L C 1.025 177.859 176.870 -0.060 0.000 1.124 357 L CA -0.604 54.103 54.840 -0.223 0.000 0.816 357 L CB 1.102 42.952 42.059 -0.348 0.000 1.129 357 L HN 0.556 nan 8.230 nan 0.000 0.448 358 K N 0.000 120.395 120.400 -0.008 0.000 2.780 358 K HA 0.000 4.321 4.320 0.002 0.000 0.191 358 K CA 0.000 56.317 56.287 0.051 0.000 0.838 358 K CB 0.000 32.503 32.500 0.005 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543