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 1a59_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPTIHKGLAG VTADVTAISK VNSDTNSLLY RGYPVQELAA KCSFEQVAYL DATA SEQUENCE LWNSELPNDS ELKAFVNFER SHRKLDENVK GAIDLLSTAC HPMDVARTAV DATA SEQUENCE SVLGANHARA QDSSPEANLE KAMSLLATFP SVVAYDQRRR RGEELIEPRE DATA SEQUENCE DLDYSANFLW MTFGEEAAPE VVEAFNVSMI LYAEHSFNAS TFTARVITST DATA SEQUENCE LADLHSAVTG AIGALKGPLH GGANEAVMHT FEEIGIRKDE SLDEAATRSK DATA SEQUENCE AWMVDALAQK KKVMGFGHRV YKNGDSRVPT MKSALDAMIK HYDRPEMLGL DATA SEQUENCE YNGLEAAMEE AKQIKPNLDY PAGPTYNLMG FDTEMFTPLF IAARITGWTA DATA SEQUENCE HIMEQVADNA LIRPLSEYNG PEQRQVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.593 176.600 -0.012 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 P HA 0.342 nan 4.420 nan 0.000 0.276 3 P C -0.521 176.746 177.300 -0.054 0.000 1.261 3 P CA -0.338 62.751 63.100 -0.017 0.000 0.800 3 P CB 0.506 32.205 31.700 -0.002 0.000 1.066 4 T N 1.312 115.814 114.554 -0.087 0.000 2.749 4 T HA 0.344 4.694 4.350 0.000 0.000 0.295 4 T C 0.601 175.101 174.700 -0.333 0.000 0.936 4 T CA -0.214 61.759 62.100 -0.212 0.000 1.060 4 T CB -0.069 68.649 68.868 -0.251 0.000 0.904 4 T HN 0.213 nan 8.240 nan 0.000 0.500 5 I N 3.995 124.398 120.570 -0.280 0.000 2.395 5 I HA 0.162 4.332 4.170 0.000 0.000 0.289 5 I C 0.587 176.519 176.117 -0.309 0.000 1.023 5 I CA -0.495 60.682 61.300 -0.206 0.000 1.350 5 I CB 0.552 38.495 38.000 -0.096 0.000 1.409 5 I HN 0.568 nan 8.210 nan 0.000 0.507 6 H N 6.287 125.356 119.070 -0.002 0.000 2.369 6 H HA 0.227 4.783 4.556 0.000 0.000 0.228 6 H C -0.304 175.016 175.328 -0.013 0.000 1.548 6 H CA -0.629 55.414 56.048 -0.008 0.000 1.275 6 H CB 0.264 30.020 29.762 -0.009 0.000 1.549 6 H HN 0.346 nan 8.280 nan 0.000 0.542 7 K N 0.671 121.108 120.400 0.061 0.000 2.466 7 K HA -0.029 4.291 4.320 0.000 0.000 0.278 7 K C 1.199 177.816 176.600 0.029 0.000 1.048 7 K CA 0.814 57.120 56.287 0.033 0.000 1.088 7 K CB 0.358 32.865 32.500 0.011 0.000 0.884 7 K HN 0.950 nan 8.250 nan 0.000 0.478 8 G N 3.079 111.887 108.800 0.013 0.000 2.166 8 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 8 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 8 G C 0.483 175.360 174.900 -0.038 0.000 0.986 8 G CA 0.323 45.415 45.100 -0.014 0.000 0.683 8 G HN 0.736 nan 8.290 nan 0.000 0.527 9 L N -2.694 118.521 121.223 -0.014 0.000 3.839 9 L HA -0.234 4.106 4.340 0.000 0.000 0.416 9 L C 1.445 178.271 176.870 -0.074 0.000 1.195 9 L CA 0.366 55.172 54.840 -0.058 0.000 0.946 9 L CB -2.127 39.841 42.059 -0.152 0.000 1.891 9 L HN 1.394 nan 8.230 nan 0.000 0.963 10 A N 0.378 123.187 122.820 -0.019 0.000 2.522 10 A HA 0.442 4.762 4.320 0.000 0.000 0.256 10 A C 1.597 179.170 177.584 -0.017 0.000 1.086 10 A CA 0.905 52.932 52.037 -0.018 0.000 0.763 10 A CB 0.237 19.243 19.000 0.009 0.000 1.024 10 A HN 1.373 nan 8.150 nan 0.000 0.502 11 G N 1.414 110.187 108.800 -0.044 0.000 2.184 11 G HA2 -0.191 3.769 3.960 0.000 0.000 0.264 11 G HA3 -0.191 3.769 3.960 0.000 0.000 0.264 11 G C 0.204 175.051 174.900 -0.087 0.000 0.975 11 G CA 0.249 45.321 45.100 -0.046 0.000 0.642 11 G HN 1.412 nan 8.290 nan 0.000 0.536 12 V N 1.726 121.561 119.914 -0.132 0.000 2.406 12 V HA 0.472 4.593 4.120 0.000 0.000 0.272 12 V C 0.790 176.816 176.094 -0.114 0.000 1.043 12 V CA 0.185 62.374 62.300 -0.184 0.000 0.915 12 V CB 1.479 33.140 31.823 -0.269 0.000 0.988 12 V HN 0.260 nan 8.190 nan 0.000 0.466 13 T N 5.138 119.645 114.554 -0.078 0.000 2.739 13 T HA 0.301 4.651 4.350 0.000 0.000 0.298 13 T C 1.159 175.882 174.700 0.038 0.000 0.929 13 T CA 0.356 62.443 62.100 -0.022 0.000 1.014 13 T CB 1.241 70.093 68.868 -0.027 0.000 0.914 13 T HN 0.854 nan 8.240 nan 0.000 0.509 14 A N 3.103 126.001 122.820 0.130 0.000 2.016 14 A HA 0.160 4.480 4.320 0.000 0.000 0.217 14 A C 1.031 178.788 177.584 0.288 0.000 1.162 14 A CA 0.725 52.882 52.037 0.200 0.000 0.662 14 A CB 0.134 19.258 19.000 0.207 0.000 0.812 14 A HN 0.710 nan 8.150 nan 0.000 0.450 15 D N -3.743 116.901 120.400 0.407 0.000 2.809 15 D HA 0.265 4.905 4.640 0.000 0.000 0.336 15 D C -1.519 174.923 176.300 0.237 0.000 1.367 15 D CA -0.234 53.972 54.000 0.343 0.000 0.815 15 D CB 0.971 42.035 40.800 0.439 0.000 1.381 15 D HN -0.012 nan 8.370 nan 0.000 0.471 16 V N -0.129 119.890 119.914 0.176 0.000 2.834 16 V HA 0.794 4.914 4.120 0.000 0.000 0.313 16 V C -0.447 175.707 176.094 0.099 0.000 1.060 16 V CA 0.188 62.531 62.300 0.072 0.000 0.989 16 V CB 1.841 33.694 31.823 0.050 0.000 1.041 16 V HN 0.627 nan 8.190 nan 0.000 0.459 17 T N 3.061 117.618 114.554 0.005 0.000 2.982 17 T HA 0.612 4.963 4.350 0.000 0.000 0.321 17 T C 0.001 174.684 174.700 -0.029 0.000 1.229 17 T CA 0.262 62.371 62.100 0.014 0.000 1.044 17 T CB 1.620 70.493 68.868 0.008 0.000 1.184 17 T HN 0.977 nan 8.240 nan 0.000 0.477 18 A N 3.691 126.492 122.820 -0.032 0.000 2.390 18 A HA 0.410 4.730 4.320 0.000 0.000 0.232 18 A C 1.652 179.208 177.584 -0.046 0.000 1.233 18 A CA -0.071 51.945 52.037 -0.035 0.000 0.907 18 A CB -0.380 18.605 19.000 -0.026 0.000 0.967 18 A HN 0.810 nan 8.150 nan 0.000 0.512 19 I N 0.111 120.632 120.570 -0.081 0.000 2.277 19 I HA -0.021 4.149 4.170 0.000 0.000 0.243 19 I C 1.140 177.256 176.117 -0.003 0.000 1.094 19 I CA 1.247 62.490 61.300 -0.095 0.000 1.393 19 I CB 0.015 37.851 38.000 -0.273 0.000 1.078 19 I HN 0.423 nan 8.210 nan 0.000 0.417 20 S N 0.006 115.728 115.700 0.036 0.000 2.565 20 S HA 0.470 4.940 4.470 0.000 0.000 0.269 20 S C -0.864 173.760 174.600 0.040 0.000 1.153 20 S CA -0.982 57.285 58.200 0.112 0.000 0.835 20 S CB 2.554 65.890 63.200 0.228 0.000 1.122 20 S HN 0.127 nan 8.310 nan 0.000 0.462 21 K N 1.700 122.129 120.400 0.049 0.000 2.413 21 K HA 0.644 4.964 4.320 0.000 0.000 0.257 21 K C -1.744 174.853 176.600 -0.005 0.000 0.946 21 K CA -0.725 55.556 56.287 -0.011 0.000 0.823 21 K CB 1.662 34.157 32.500 -0.009 0.000 1.109 21 K HN 0.600 nan 8.250 nan 0.000 0.427 22 V N 4.751 124.616 119.914 -0.081 0.000 2.347 22 V HA 0.266 4.386 4.120 0.000 0.000 0.280 22 V C -0.345 175.704 176.094 -0.075 0.000 1.021 22 V CA -0.929 61.306 62.300 -0.107 0.000 0.847 22 V CB 1.186 32.790 31.823 -0.366 0.000 0.990 22 V HN 0.729 nan 8.190 nan 0.000 0.444 23 N N 2.975 121.702 118.700 0.045 0.000 2.479 23 N HA 0.191 4.932 4.740 0.000 0.000 0.261 23 N C 0.946 176.543 175.510 0.146 0.000 0.979 23 N CA 0.015 53.096 53.050 0.053 0.000 0.930 23 N CB 2.135 40.649 38.487 0.046 0.000 1.172 23 N HN 0.550 nan 8.380 nan 0.000 0.499 24 S N 3.007 118.762 115.700 0.092 0.000 2.355 24 S HA -0.116 4.354 4.470 0.000 0.000 0.222 24 S C 0.964 175.643 174.600 0.131 0.000 1.031 24 S CA 1.317 59.621 58.200 0.174 0.000 0.993 24 S CB -0.012 63.240 63.200 0.088 0.000 0.859 24 S HN 0.586 nan 8.310 nan 0.000 0.453 25 D N 0.823 121.266 120.400 0.071 0.000 2.116 25 D HA -0.100 4.540 4.640 0.000 0.000 0.193 25 D C 1.927 178.252 176.300 0.041 0.000 0.998 25 D CA 2.005 56.033 54.000 0.047 0.000 0.836 25 D CB -0.699 40.117 40.800 0.028 0.000 0.951 25 D HN 0.690 nan 8.370 nan 0.000 0.449 26 T N -2.395 112.184 114.554 0.043 0.000 3.145 26 T HA 0.087 4.437 4.350 0.000 0.000 0.255 26 T C 0.271 174.981 174.700 0.016 0.000 1.039 26 T CA -0.387 61.727 62.100 0.023 0.000 0.928 26 T CB -0.045 68.832 68.868 0.015 0.000 1.029 26 T HN -0.129 nan 8.240 nan 0.000 0.554 27 N N 2.006 120.730 118.700 0.040 0.000 2.714 27 N HA -0.157 4.583 4.740 0.000 0.000 0.252 27 N C -0.351 175.139 175.510 -0.034 0.000 1.014 27 N CA 1.146 54.171 53.050 -0.042 0.000 0.735 27 N CB -1.735 36.674 38.487 -0.131 0.000 0.924 27 N HN 0.911 nan 8.380 nan 0.000 0.540 28 S N -1.260 114.486 115.700 0.076 0.000 2.568 28 S HA 0.814 5.284 4.470 0.000 0.000 0.302 28 S C -0.557 174.118 174.600 0.125 0.000 1.082 28 S CA -1.037 57.195 58.200 0.053 0.000 1.009 28 S CB 3.041 66.256 63.200 0.025 0.000 1.069 28 S HN 0.286 nan 8.310 nan 0.000 0.500 29 L N 1.932 123.196 121.223 0.068 0.000 2.476 29 L HA 0.608 4.948 4.340 0.000 0.000 0.269 29 L C -1.866 175.005 176.870 0.002 0.000 0.965 29 L CA -0.615 54.282 54.840 0.095 0.000 0.845 29 L CB 1.348 43.496 42.059 0.149 0.000 1.259 29 L HN 0.860 nan 8.230 nan 0.000 0.403 30 L N 5.318 126.579 121.223 0.064 0.000 2.307 30 L HA 0.472 4.812 4.340 0.000 0.000 0.284 30 L C -1.130 175.889 176.870 0.247 0.000 1.023 30 L CA -0.803 54.080 54.840 0.073 0.000 0.810 30 L CB 1.514 43.600 42.059 0.044 0.000 1.231 30 L HN 0.465 nan 8.230 nan 0.000 0.423 31 Y N 3.592 123.943 120.300 0.085 0.000 2.491 31 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 31 Y C 0.394 176.350 175.900 0.092 0.000 0.969 31 Y CA -1.445 56.705 58.100 0.084 0.000 1.241 31 Y CB 0.745 39.257 38.460 0.086 0.000 1.105 31 Y HN 0.557 nan 8.280 nan 0.000 0.503 32 R N 1.530 122.134 120.500 0.173 0.000 3.322 32 R HA -0.261 4.080 4.340 0.000 0.000 0.253 32 R C 1.066 177.343 176.300 -0.038 0.000 0.987 32 R CA 0.891 57.032 56.100 0.068 0.000 0.666 32 R CB -2.062 28.291 30.300 0.089 0.000 1.072 32 R HN 1.097 nan 8.270 nan 0.000 0.447 33 G N -1.363 107.401 108.800 -0.061 0.000 2.299 33 G HA2 -0.367 3.593 3.960 0.000 0.000 0.237 33 G HA3 -0.367 3.593 3.960 0.000 0.000 0.237 33 G C -0.099 174.664 174.900 -0.229 0.000 1.027 33 G CA 0.333 45.309 45.100 -0.207 0.000 0.619 33 G HN 0.365 nan 8.290 nan 0.000 0.513 34 Y N 1.949 122.269 120.300 0.033 0.000 2.313 34 Y HA 0.535 5.085 4.550 0.000 0.000 0.332 34 Y C -2.015 173.862 175.900 -0.038 0.000 1.071 34 Y CA -2.477 55.626 58.100 0.004 0.000 1.169 34 Y CB 1.136 39.604 38.460 0.013 0.000 1.192 34 Y HN -0.035 nan 8.280 nan 0.000 0.487 35 P HA -0.064 nan 4.420 nan 0.000 0.267 35 P C 0.884 178.124 177.300 -0.100 0.000 1.205 35 P CA 0.227 63.316 63.100 -0.019 0.000 0.765 35 P CB 1.136 32.831 31.700 -0.009 0.000 0.828 36 V N 3.708 123.473 119.914 -0.247 0.000 2.469 36 V HA -0.323 3.797 4.120 0.000 0.000 0.251 36 V C 1.735 177.698 176.094 -0.218 0.000 1.064 36 V CA 2.164 64.232 62.300 -0.387 0.000 1.066 36 V CB -0.720 30.766 31.823 -0.562 0.000 0.667 36 V HN 0.523 nan 8.190 nan 0.000 0.461 37 Q N 0.041 119.747 119.800 -0.156 0.000 2.084 37 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 37 Q C 2.114 178.061 176.000 -0.089 0.000 0.978 37 Q CA 2.252 57.985 55.803 -0.117 0.000 0.844 37 Q CB -0.321 28.359 28.738 -0.096 0.000 0.898 37 Q HN 0.726 nan 8.270 nan 0.000 0.426 38 E N 0.123 120.281 120.200 -0.070 0.000 2.106 38 E HA -0.104 4.246 4.350 0.000 0.000 0.192 38 E C 1.926 178.486 176.600 -0.066 0.000 0.984 38 E CA 0.733 57.102 56.400 -0.050 0.000 0.806 38 E CB -0.089 29.601 29.700 -0.016 0.000 0.750 38 E HN 0.300 nan 8.360 nan 0.000 0.458 39 L N 0.564 121.740 121.223 -0.079 0.000 2.056 39 L HA -0.122 4.218 4.340 0.000 0.000 0.207 39 L C 2.570 179.407 176.870 -0.055 0.000 1.078 39 L CA 0.933 55.726 54.840 -0.079 0.000 0.749 39 L CB -0.387 41.636 42.059 -0.059 0.000 0.901 39 L HN 0.127 nan 8.230 nan 0.000 0.433 40 A N -0.073 122.707 122.820 -0.068 0.000 1.969 40 A HA -0.094 4.226 4.320 0.000 0.000 0.218 40 A C 2.465 180.022 177.584 -0.046 0.000 1.169 40 A CA 1.562 53.566 52.037 -0.055 0.000 0.635 40 A CB -0.542 18.403 19.000 -0.091 0.000 0.810 40 A HN 0.391 nan 8.150 nan 0.000 0.445 41 A N 0.138 122.926 122.820 -0.053 0.000 2.016 41 A HA -0.008 4.312 4.320 0.000 0.000 0.217 41 A C 1.715 179.279 177.584 -0.033 0.000 1.162 41 A CA 1.508 53.519 52.037 -0.043 0.000 0.662 41 A CB -0.184 18.788 19.000 -0.046 0.000 0.812 41 A HN 0.636 nan 8.150 nan 0.000 0.450 42 K N -2.440 117.937 120.400 -0.038 0.000 2.589 42 K HA 0.399 4.719 4.320 0.000 0.000 0.198 42 K C -0.699 175.877 176.600 -0.039 0.000 1.114 42 K CA -0.355 55.911 56.287 -0.035 0.000 1.070 42 K CB -0.237 32.238 32.500 -0.041 0.000 0.860 42 K HN 0.226 nan 8.250 nan 0.000 0.536 43 C N 1.267 120.549 119.300 -0.031 0.000 2.848 43 C HA 0.641 5.101 4.460 0.000 0.000 0.317 43 C C 0.258 175.263 174.990 0.025 0.000 1.260 43 C CA -0.617 58.385 59.018 -0.028 0.000 1.656 43 C CB 1.980 29.683 27.740 -0.061 0.000 2.174 43 C HN 0.581 nan 8.230 nan 0.000 0.479 44 S N 0.417 116.140 115.700 0.039 0.000 2.687 44 S HA 0.476 4.946 4.470 0.000 0.000 0.283 44 S C 0.509 175.191 174.600 0.136 0.000 1.170 44 S CA -0.322 57.947 58.200 0.114 0.000 1.008 44 S CB 0.446 63.722 63.200 0.126 0.000 1.026 44 S HN 0.708 nan 8.310 nan 0.000 0.541 45 F N 1.673 121.654 119.950 0.052 0.000 2.171 45 F HA -0.011 4.517 4.527 0.000 0.000 0.300 45 F C 1.925 177.704 175.800 -0.034 0.000 1.090 45 F CA 1.757 59.749 58.000 -0.013 0.000 1.293 45 F CB -0.862 38.116 39.000 -0.037 0.000 1.013 45 F HN 0.755 nan 8.300 nan 0.000 0.486 46 E N 0.211 120.372 120.200 -0.066 0.000 2.085 46 E HA -0.265 4.085 4.350 0.000 0.000 0.194 46 E C 2.207 178.641 176.600 -0.276 0.000 0.994 46 E CA 1.924 58.303 56.400 -0.036 0.000 0.801 46 E CB -0.397 29.471 29.700 0.280 0.000 0.743 46 E HN 0.575 nan 8.360 nan 0.000 0.453 47 Q N -0.171 119.516 119.800 -0.187 0.000 2.119 47 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 47 Q C 2.234 178.096 176.000 -0.230 0.000 0.972 47 Q CA 1.257 56.925 55.803 -0.226 0.000 0.847 47 Q CB 0.061 28.709 28.738 -0.149 0.000 0.903 47 Q HN 0.172 nan 8.270 nan 0.000 0.433 48 V N 0.691 120.474 119.914 -0.218 0.000 2.453 48 V HA -0.225 3.896 4.120 0.000 0.000 0.247 48 V C 2.177 178.033 176.094 -0.396 0.000 1.048 48 V CA 1.643 63.834 62.300 -0.181 0.000 1.049 48 V CB -0.816 31.004 31.823 -0.005 0.000 0.672 48 V HN 0.373 nan 8.190 nan 0.000 0.457 49 A N -0.683 121.731 122.820 -0.677 0.000 1.873 49 A HA -0.259 4.061 4.320 0.000 0.000 0.215 49 A C 2.172 179.295 177.584 -0.769 0.000 1.186 49 A CA 2.006 53.483 52.037 -0.934 0.000 0.616 49 A CB -0.791 17.643 19.000 -0.943 0.000 0.823 49 A HN 0.604 nan 8.150 nan 0.000 0.442 50 Y N 0.124 119.941 120.300 -0.804 0.000 2.181 50 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 50 Y C 2.032 177.761 175.900 -0.285 0.000 1.146 50 Y CA 1.775 59.502 58.100 -0.622 0.000 1.164 50 Y CB -0.336 37.599 38.460 -0.873 0.000 0.982 50 Y HN 0.264 nan 8.280 nan 0.000 0.515 51 L N 0.185 121.375 121.223 -0.055 0.000 2.012 51 L HA -0.218 4.122 4.340 0.000 0.000 0.210 51 L C 2.117 178.934 176.870 -0.088 0.000 1.073 51 L CA 1.901 56.743 54.840 0.004 0.000 0.748 51 L CB -0.970 41.101 42.059 0.020 0.000 0.891 51 L HN 0.337 nan 8.230 nan 0.000 0.431 52 L N -1.930 119.147 121.223 -0.243 0.000 2.131 52 L HA -0.227 4.113 4.340 0.000 0.000 0.210 52 L C 2.388 179.145 176.870 -0.189 0.000 1.092 52 L CA 1.093 55.759 54.840 -0.291 0.000 0.759 52 L CB -0.658 41.100 42.059 -0.501 0.000 0.903 52 L HN 0.456 nan 8.230 nan 0.000 0.435 53 W N 0.173 121.359 121.300 -0.190 0.000 2.494 53 W HA -0.010 4.650 4.660 0.000 0.000 0.286 53 W C 2.002 178.378 176.519 -0.239 0.000 1.218 53 W CA 0.642 57.865 57.345 -0.203 0.000 1.313 53 W CB -0.816 28.512 29.460 -0.220 0.000 1.105 53 W HN 0.246 nan 8.180 nan 0.000 0.561 54 N N -0.677 117.959 118.700 -0.106 0.000 2.299 54 N HA -0.017 4.723 4.740 0.000 0.000 0.187 54 N C 0.718 176.203 175.510 -0.042 0.000 1.099 54 N CA 0.816 53.765 53.050 -0.168 0.000 0.867 54 N CB 0.271 38.466 38.487 -0.486 0.000 0.974 54 N HN -0.258 nan 8.380 nan 0.000 0.477 55 S N -0.819 114.876 115.700 -0.007 0.000 3.127 55 S HA -0.154 4.316 4.470 0.000 0.000 0.281 55 S C -0.373 174.283 174.600 0.092 0.000 1.293 55 S CA 1.120 59.339 58.200 0.032 0.000 1.156 55 S CB -0.975 62.233 63.200 0.013 0.000 1.389 55 S HN 0.427 nan 8.310 nan 0.000 0.672 56 E N -0.484 119.799 120.200 0.139 0.000 2.366 56 E HA 0.495 4.845 4.350 0.000 0.000 0.278 56 E C -0.315 176.439 176.600 0.255 0.000 0.923 56 E CA -0.717 55.810 56.400 0.212 0.000 0.761 56 E CB 1.326 31.133 29.700 0.178 0.000 1.231 56 E HN 0.227 nan 8.360 nan 0.000 0.443 57 L N 3.453 124.783 121.223 0.178 0.000 2.456 57 L HA 0.202 4.542 4.340 0.000 0.000 0.272 57 L C -1.782 175.054 176.870 -0.058 0.000 1.189 57 L CA -1.303 53.544 54.840 0.011 0.000 0.846 57 L CB 0.268 42.243 42.059 -0.139 0.000 1.111 57 L HN 0.155 nan 8.230 nan 0.000 0.475 58 P HA 0.105 nan 4.420 nan 0.000 0.279 58 P C -1.285 175.826 177.300 -0.316 0.000 1.239 58 P CA -0.613 62.094 63.100 -0.654 0.000 0.789 58 P CB 0.842 31.779 31.700 -1.270 0.000 0.933 59 N N 1.547 120.118 118.700 -0.216 0.000 2.364 59 N HA 0.014 4.754 4.740 0.000 0.000 0.264 59 N C 0.615 176.053 175.510 -0.120 0.000 1.263 59 N CA -0.100 52.880 53.050 -0.117 0.000 0.959 59 N CB -0.414 38.039 38.487 -0.056 0.000 1.204 59 N HN 0.187 nan 8.380 nan 0.000 0.550 60 D N -0.630 119.728 120.400 -0.069 0.000 2.116 60 D HA -0.201 4.439 4.640 0.000 0.000 0.193 60 D C 1.563 177.843 176.300 -0.034 0.000 0.998 60 D CA 1.611 55.583 54.000 -0.047 0.000 0.836 60 D CB -0.582 40.204 40.800 -0.023 0.000 0.951 60 D HN 0.590 nan 8.370 nan 0.000 0.449 61 S N -0.074 115.613 115.700 -0.022 0.000 2.368 61 S HA -0.153 4.317 4.470 0.000 0.000 0.224 61 S C 1.769 176.373 174.600 0.008 0.000 1.029 61 S CA 1.126 59.328 58.200 0.004 0.000 0.988 61 S CB -0.040 63.168 63.200 0.014 0.000 0.838 61 S HN 0.217 nan 8.310 nan 0.000 0.462 62 E N 0.295 120.473 120.200 -0.036 0.000 2.077 62 E HA -0.124 4.226 4.350 0.000 0.000 0.193 62 E C 2.013 178.567 176.600 -0.077 0.000 0.989 62 E CA 1.202 57.573 56.400 -0.048 0.000 0.800 62 E CB -0.236 29.361 29.700 -0.172 0.000 0.746 62 E HN 0.382 nan 8.360 nan 0.000 0.452 63 L N 1.669 122.796 121.223 -0.161 0.000 2.093 63 L HA -0.156 4.184 4.340 0.000 0.000 0.208 63 L C 2.139 179.071 176.870 0.102 0.000 1.085 63 L CA 1.804 56.594 54.840 -0.084 0.000 0.755 63 L CB -0.265 41.719 42.059 -0.124 0.000 0.904 63 L HN -0.089 nan 8.230 nan 0.000 0.435 64 K N -0.641 119.802 120.400 0.072 0.000 2.026 64 K HA -0.165 4.156 4.320 0.000 0.000 0.208 64 K C 1.992 178.677 176.600 0.143 0.000 1.048 64 K CA 1.394 57.740 56.287 0.098 0.000 0.929 64 K CB -0.239 32.299 32.500 0.064 0.000 0.713 64 K HN 0.424 nan 8.250 nan 0.000 0.439 65 A N 0.741 123.651 122.820 0.150 0.000 1.902 65 A HA -0.166 4.155 4.320 0.000 0.000 0.217 65 A C 2.019 179.751 177.584 0.246 0.000 1.181 65 A CA 1.381 53.524 52.037 0.178 0.000 0.623 65 A CB -0.841 18.255 19.000 0.160 0.000 0.818 65 A HN 0.526 nan 8.150 nan 0.000 0.443 66 F N 0.670 120.711 119.950 0.152 0.000 2.102 66 F HA -0.161 4.366 4.527 0.000 0.000 0.298 66 F C 2.217 178.157 175.800 0.235 0.000 1.105 66 F CA 2.047 60.172 58.000 0.208 0.000 1.239 66 F CB -0.206 38.950 39.000 0.259 0.000 0.991 66 F HN 0.028 nan 8.300 nan 0.000 0.474 67 V N 0.791 120.907 119.914 0.338 0.000 2.407 67 V HA -0.298 3.822 4.120 0.000 0.000 0.248 67 V C 2.147 178.333 176.094 0.154 0.000 1.055 67 V CA 1.981 64.424 62.300 0.238 0.000 1.049 67 V CB -0.834 31.129 31.823 0.233 0.000 0.662 67 V HN 0.376 nan 8.190 nan 0.000 0.455 68 N N -0.279 118.515 118.700 0.158 0.000 2.142 68 N HA -0.145 4.595 4.740 0.000 0.000 0.186 68 N C 1.674 177.278 175.510 0.157 0.000 1.023 68 N CA 1.456 54.588 53.050 0.136 0.000 0.852 68 N CB -0.397 38.168 38.487 0.129 0.000 0.998 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 F N 2.343 122.306 119.950 0.021 0.000 2.146 69 F HA -0.077 4.450 4.527 0.000 0.000 0.298 69 F C 2.460 178.291 175.800 0.051 0.000 1.096 69 F CA 1.210 59.229 58.000 0.031 0.000 1.275 69 F CB -0.114 38.804 39.000 -0.135 0.000 1.008 69 F HN -0.028 nan 8.300 nan 0.000 0.480 70 E N 1.063 121.350 120.200 0.145 0.000 2.023 70 E HA -0.249 4.101 4.350 0.000 0.000 0.196 70 E C 2.303 178.982 176.600 0.132 0.000 1.003 70 E CA 1.632 58.100 56.400 0.113 0.000 0.809 70 E CB -0.345 29.383 29.700 0.046 0.000 0.755 70 E HN 0.425 nan 8.360 nan 0.000 0.449 71 R N 0.255 120.824 120.500 0.116 0.000 2.293 71 R HA -0.058 4.282 4.340 0.000 0.000 0.219 71 R C 2.157 178.471 176.300 0.024 0.000 1.091 71 R CA 1.192 57.343 56.100 0.085 0.000 1.004 71 R CB -0.178 30.171 30.300 0.082 0.000 0.865 71 R HN 0.162 nan 8.270 nan 0.000 0.469 72 S N -1.040 114.655 115.700 -0.009 0.000 2.557 72 S HA 0.090 4.560 4.470 0.000 0.000 0.223 72 S C 0.699 175.088 174.600 -0.352 0.000 0.969 72 S CA -0.372 57.741 58.200 -0.146 0.000 0.927 72 S CB 0.132 63.230 63.200 -0.169 0.000 0.806 72 S HN 0.345 nan 8.310 nan 0.000 0.489 73 H N 0.584 119.538 119.070 -0.195 0.000 2.510 73 H HA 0.381 4.938 4.556 0.000 0.000 0.266 73 H C 0.927 176.227 175.328 -0.047 0.000 1.146 73 H CA -0.238 55.700 56.048 -0.182 0.000 0.993 73 H CB 0.499 30.060 29.762 -0.335 0.000 1.727 73 H HN 0.362 nan 8.280 nan 0.000 0.590 74 R N 0.605 121.124 120.500 0.032 0.000 2.140 74 R HA 0.076 4.416 4.340 0.000 0.000 0.213 74 R C 0.664 176.962 176.300 -0.004 0.000 1.059 74 R CA 0.081 56.202 56.100 0.035 0.000 1.000 74 R CB 0.528 30.843 30.300 0.025 0.000 0.910 74 R HN -0.001 nan 8.270 nan 0.000 0.455 75 K N 1.879 122.260 120.400 -0.033 0.000 2.524 75 K HA -0.089 4.231 4.320 0.000 0.000 0.279 75 K C -0.295 176.282 176.600 -0.040 0.000 0.993 75 K CA 0.036 56.295 56.287 -0.047 0.000 1.030 75 K CB 0.360 32.821 32.500 -0.066 0.000 0.891 75 K HN -0.101 nan 8.250 nan 0.000 0.488 76 L N 3.991 125.179 121.223 -0.059 0.000 2.361 76 L HA 0.015 4.355 4.340 0.000 0.000 0.278 76 L C 0.002 176.837 176.870 -0.059 0.000 1.113 76 L CA 0.261 55.065 54.840 -0.060 0.000 0.849 76 L CB 0.303 42.297 42.059 -0.109 0.000 1.155 76 L HN 0.518 nan 8.230 nan 0.000 0.452 77 D N 2.786 123.170 120.400 -0.027 0.000 2.443 77 D HA -0.079 4.561 4.640 0.000 0.000 0.239 77 D C 1.147 177.422 176.300 -0.042 0.000 1.136 77 D CA 0.557 54.541 54.000 -0.027 0.000 0.879 77 D CB 0.823 41.623 40.800 0.000 0.000 1.195 77 D HN 0.749 nan 8.370 nan 0.000 0.443 78 E N 2.313 122.486 120.200 -0.047 0.000 2.070 78 E HA -0.324 4.026 4.350 0.000 0.000 0.197 78 E C 1.104 177.682 176.600 -0.036 0.000 1.004 78 E CA 1.295 57.665 56.400 -0.051 0.000 0.805 78 E CB 0.098 29.771 29.700 -0.044 0.000 0.744 78 E HN 0.510 nan 8.360 nan 0.000 0.451 79 N N -0.076 118.611 118.700 -0.021 0.000 2.270 79 N HA -0.110 4.630 4.740 0.000 0.000 0.181 79 N C 1.858 177.371 175.510 0.004 0.000 1.016 79 N CA 0.902 53.947 53.050 -0.008 0.000 0.870 79 N CB -0.111 38.373 38.487 -0.006 0.000 0.979 79 N HN 0.074 nan 8.380 nan 0.000 0.431 80 V N 1.488 121.406 119.914 0.007 0.000 2.358 80 V HA -0.181 3.939 4.120 0.000 0.000 0.246 80 V C 2.448 178.558 176.094 0.027 0.000 1.047 80 V CA 1.417 63.734 62.300 0.028 0.000 1.035 80 V CB -0.378 31.468 31.823 0.039 0.000 0.658 80 V HN 0.305 nan 8.190 nan 0.000 0.452 81 K N 0.234 120.626 120.400 -0.013 0.000 2.057 81 K HA -0.124 4.196 4.320 0.000 0.000 0.206 81 K C 2.166 178.778 176.600 0.021 0.000 1.050 81 K CA 1.499 57.766 56.287 -0.034 0.000 0.935 81 K CB -0.568 31.827 32.500 -0.175 0.000 0.715 81 K HN 0.482 nan 8.250 nan 0.000 0.439 82 G N 0.430 109.232 108.800 0.004 0.000 2.442 82 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 82 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 82 G C 1.540 176.463 174.900 0.038 0.000 1.141 82 G CA 0.952 46.062 45.100 0.018 0.000 0.763 82 G HN 0.437 nan 8.290 nan 0.000 0.554 83 A N 0.732 123.577 122.820 0.041 0.000 1.898 83 A HA 0.090 4.410 4.320 0.000 0.000 0.216 83 A C 2.390 180.012 177.584 0.064 0.000 1.181 83 A CA 1.193 53.258 52.037 0.048 0.000 0.620 83 A CB -0.322 18.706 19.000 0.048 0.000 0.819 83 A HN 0.376 nan 8.150 nan 0.000 0.442 84 I N 0.025 120.648 120.570 0.088 0.000 2.286 84 I HA -0.221 3.949 4.170 0.000 0.000 0.248 84 I C 1.272 177.449 176.117 0.100 0.000 1.115 84 I CA 1.356 62.721 61.300 0.108 0.000 1.392 84 I CB -0.414 37.698 38.000 0.185 0.000 1.065 84 I HN 0.221 nan 8.210 nan 0.000 0.418 85 D N 0.620 121.092 120.400 0.119 0.000 2.371 85 D HA -0.018 4.622 4.640 0.000 0.000 0.221 85 D C 1.984 178.316 176.300 0.053 0.000 0.986 85 D CA 0.825 54.883 54.000 0.096 0.000 0.899 85 D CB 0.144 41.008 40.800 0.107 0.000 0.902 85 D HN 0.366 nan 8.370 nan 0.000 0.530 86 L N -0.077 121.174 121.223 0.046 0.000 2.592 86 L HA 0.165 4.505 4.340 0.000 0.000 0.227 86 L C 0.561 177.449 176.870 0.029 0.000 1.127 86 L CA 0.113 54.973 54.840 0.033 0.000 0.884 86 L CB 0.315 42.392 42.059 0.031 0.000 1.065 86 L HN -0.159 nan 8.230 nan 0.000 0.457 87 L N -0.382 120.860 121.223 0.031 0.000 2.322 87 L HA 0.324 4.664 4.340 0.000 0.000 0.279 87 L C 0.678 177.556 176.870 0.013 0.000 1.036 87 L CA -0.557 54.298 54.840 0.026 0.000 0.807 87 L CB 1.702 43.781 42.059 0.032 0.000 1.226 87 L HN 0.056 nan 8.230 nan 0.000 0.433 88 S N -0.872 114.834 115.700 0.011 0.000 2.572 88 S HA 0.027 4.497 4.470 0.000 0.000 0.279 88 S C 1.071 175.664 174.600 -0.013 0.000 1.341 88 S CA -0.137 58.064 58.200 0.001 0.000 1.043 88 S CB 1.040 64.244 63.200 0.006 0.000 0.887 88 S HN 0.786 nan 8.310 nan 0.000 0.516 89 T N -1.320 113.218 114.554 -0.026 0.000 3.163 89 T HA 0.237 4.587 4.350 0.000 0.000 0.260 89 T C 1.141 175.819 174.700 -0.037 0.000 1.156 89 T CA 0.307 62.378 62.100 -0.047 0.000 1.072 89 T CB -0.380 68.455 68.868 -0.056 0.000 0.937 89 T HN 0.880 nan 8.240 nan 0.000 0.528 90 A N 0.423 123.232 122.820 -0.018 0.000 2.343 90 A HA 0.417 4.737 4.320 0.000 0.000 0.223 90 A C 1.421 179.008 177.584 0.006 0.000 1.214 90 A CA -0.045 51.987 52.037 -0.009 0.000 0.900 90 A CB -0.656 18.343 19.000 -0.001 0.000 0.942 90 A HN 0.838 nan 8.150 nan 0.000 0.507 91 C N -1.140 118.168 119.300 0.013 0.000 2.639 91 C HA 0.559 5.020 4.460 0.000 0.000 0.360 91 C C 0.739 175.762 174.990 0.055 0.000 1.351 91 C CA -0.775 58.271 59.018 0.047 0.000 2.408 91 C CB -0.815 26.955 27.740 0.051 0.000 2.517 91 C HN 0.593 nan 8.230 nan 0.000 0.696 92 H N 1.924 121.011 119.070 0.028 0.000 2.803 92 H HA 0.240 4.796 4.556 0.000 0.000 0.330 92 H C -1.684 173.670 175.328 0.044 0.000 1.057 92 H CA -0.636 55.435 56.048 0.039 0.000 1.458 92 H CB 0.826 30.616 29.762 0.047 0.000 1.470 92 H HN 0.478 nan 8.280 nan 0.000 0.560 93 P HA -0.246 nan 4.420 nan 0.000 0.217 93 P C 1.340 178.747 177.300 0.179 0.000 1.148 93 P CA 1.326 64.420 63.100 -0.010 0.000 0.828 93 P CB 0.208 31.849 31.700 -0.097 0.000 0.783 94 M N -1.077 118.767 119.600 0.406 0.000 2.229 94 M HA -0.114 4.366 4.480 0.000 0.000 0.264 94 M C 1.138 177.575 176.300 0.230 0.000 1.063 94 M CA 1.622 57.123 55.300 0.334 0.000 1.114 94 M CB -1.456 31.328 32.600 0.306 0.000 1.387 94 M HN -0.046 nan 8.290 nan 0.000 0.420 95 D N -0.049 120.482 120.400 0.217 0.000 2.224 95 D HA -0.055 4.585 4.640 0.000 0.000 0.205 95 D C 2.214 178.591 176.300 0.127 0.000 0.965 95 D CA 0.745 54.829 54.000 0.140 0.000 0.852 95 D CB -0.027 40.847 40.800 0.124 0.000 0.947 95 D HN 0.140 nan 8.370 nan 0.000 0.494 96 V N 1.010 121.003 119.914 0.132 0.000 2.407 96 V HA -0.132 3.988 4.120 0.000 0.000 0.245 96 V C 2.456 178.640 176.094 0.149 0.000 1.041 96 V CA 1.565 63.930 62.300 0.108 0.000 1.040 96 V CB -0.616 31.247 31.823 0.067 0.000 0.671 96 V HN 0.170 nan 8.190 nan 0.000 0.455 97 A N 0.223 123.170 122.820 0.212 0.000 1.877 97 A HA -0.241 4.079 4.320 0.000 0.000 0.216 97 A C 2.427 180.197 177.584 0.309 0.000 1.186 97 A CA 1.939 54.191 52.037 0.359 0.000 0.620 97 A CB -0.602 18.712 19.000 0.522 0.000 0.822 97 A HN 0.420 nan 8.150 nan 0.000 0.443 98 R N -0.586 120.041 120.500 0.211 0.000 2.091 98 R HA -0.137 4.203 4.340 0.000 0.000 0.238 98 R C 2.011 178.387 176.300 0.127 0.000 1.136 98 R CA 2.178 58.364 56.100 0.143 0.000 0.959 98 R CB -0.724 29.634 30.300 0.096 0.000 0.856 98 R HN 0.504 nan 8.270 nan 0.000 0.437 99 T N 0.756 115.383 114.554 0.121 0.000 2.812 99 T HA -0.024 4.326 4.350 0.000 0.000 0.264 99 T C 1.867 176.634 174.700 0.111 0.000 1.042 99 T CA 1.255 63.413 62.100 0.097 0.000 1.140 99 T CB -0.272 68.645 68.868 0.082 0.000 0.870 99 T HN 0.441 nan 8.240 nan 0.000 0.445 100 A N 1.165 124.070 122.820 0.142 0.000 1.865 100 A HA -0.078 4.242 4.320 0.000 0.000 0.217 100 A C 2.564 180.256 177.584 0.179 0.000 1.191 100 A CA 1.534 53.662 52.037 0.152 0.000 0.623 100 A CB -1.120 17.980 19.000 0.167 0.000 0.826 100 A HN 0.345 nan 8.150 nan 0.000 0.444 101 V N -0.326 119.730 119.914 0.237 0.000 2.515 101 V HA -0.185 3.935 4.120 0.000 0.000 0.250 101 V C 2.777 178.978 176.094 0.178 0.000 1.058 101 V CA 2.177 64.629 62.300 0.254 0.000 1.064 101 V CB -0.605 31.376 31.823 0.263 0.000 0.675 101 V HN 0.676 nan 8.190 nan 0.000 0.461 102 S N -0.302 115.472 115.700 0.124 0.000 2.368 102 S HA -0.148 4.323 4.470 0.000 0.000 0.224 102 S C 1.977 176.601 174.600 0.041 0.000 1.029 102 S CA 1.793 60.038 58.200 0.075 0.000 0.988 102 S CB -0.102 63.134 63.200 0.060 0.000 0.838 102 S HN 0.345 nan 8.310 nan 0.000 0.462 103 V N 1.935 121.878 119.914 0.049 0.000 2.358 103 V HA -0.088 4.032 4.120 0.000 0.000 0.246 103 V C 2.409 178.505 176.094 0.003 0.000 1.047 103 V CA 1.570 63.886 62.300 0.027 0.000 1.035 103 V CB -0.649 31.197 31.823 0.040 0.000 0.658 103 V HN 0.449 nan 8.190 nan 0.000 0.452 104 L N 0.305 121.541 121.223 0.022 0.000 2.042 104 L HA -0.135 4.205 4.340 0.000 0.000 0.210 104 L C 2.552 179.281 176.870 -0.235 0.000 1.076 104 L CA 1.888 56.722 54.840 -0.011 0.000 0.749 104 L CB -0.916 41.208 42.059 0.109 0.000 0.893 104 L HN 0.477 nan 8.230 nan 0.000 0.432 105 G N -1.164 107.397 108.800 -0.399 0.000 2.402 105 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 105 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 105 G C 1.733 176.503 174.900 -0.218 0.000 1.162 105 G CA 0.679 45.362 45.100 -0.695 0.000 0.777 105 G HN 0.477 nan 8.290 nan 0.000 0.539 106 A N 1.388 124.153 122.820 -0.092 0.000 1.883 106 A HA -0.106 4.214 4.320 0.000 0.000 0.217 106 A C 2.089 179.662 177.584 -0.019 0.000 1.186 106 A CA 1.812 53.830 52.037 -0.032 0.000 0.624 106 A CB -0.404 18.588 19.000 -0.012 0.000 0.822 106 A HN 0.338 nan 8.150 nan 0.000 0.444 107 N N -0.647 118.039 118.700 -0.024 0.000 2.398 107 N HA 0.017 4.757 4.740 0.000 0.000 0.188 107 N C 0.070 175.566 175.510 -0.024 0.000 1.122 107 N CA 0.156 53.194 53.050 -0.019 0.000 0.866 107 N CB -0.467 38.008 38.487 -0.021 0.000 0.970 107 N HN 0.714 nan 8.380 nan 0.000 0.462 108 H N 0.307 119.319 119.070 -0.096 0.000 2.886 108 H HA 0.244 4.800 4.556 0.000 0.000 0.329 108 H C 1.258 176.573 175.328 -0.022 0.000 1.044 108 H CA 0.058 56.065 56.048 -0.067 0.000 1.456 108 H CB 0.991 30.680 29.762 -0.122 0.000 1.464 108 H HN 0.106 nan 8.280 nan 0.000 0.573 109 A N 5.104 127.729 122.820 -0.325 0.000 1.972 109 A HA -0.133 4.188 4.320 0.000 0.000 0.219 109 A C 1.487 179.100 177.584 0.048 0.000 1.169 109 A CA 1.356 53.319 52.037 -0.122 0.000 0.635 109 A CB 0.033 18.936 19.000 -0.160 0.000 0.810 109 A HN 0.833 nan 8.150 nan 0.000 0.446 110 R N -0.973 119.697 120.500 0.284 0.000 2.865 110 R HA 0.430 4.770 4.340 0.000 0.000 0.370 110 R C 1.303 177.773 176.300 0.283 0.000 1.168 110 R CA 0.388 56.664 56.100 0.294 0.000 1.058 110 R CB 0.183 30.635 30.300 0.254 0.000 1.419 110 R HN 0.380 nan 8.270 nan 0.000 0.580 111 A N 0.752 123.717 122.820 0.241 0.000 1.940 111 A HA -0.216 4.104 4.320 0.000 0.000 0.219 111 A C 1.819 179.448 177.584 0.076 0.000 1.176 111 A CA 1.375 53.488 52.037 0.127 0.000 0.631 111 A CB 0.030 19.082 19.000 0.087 0.000 0.814 111 A HN 0.226 nan 8.150 nan 0.000 0.446 112 Q N -0.253 119.584 119.800 0.063 0.000 2.425 112 Q HA 0.095 4.435 4.340 0.000 0.000 0.204 112 Q C -0.296 175.721 176.000 0.027 0.000 0.933 112 Q CA 0.400 56.225 55.803 0.036 0.000 0.939 112 Q CB 0.091 28.845 28.738 0.027 0.000 1.044 112 Q HN 0.617 nan 8.270 nan 0.000 0.513 113 D N -1.201 119.221 120.400 0.036 0.000 2.274 113 D HA 0.203 4.843 4.640 0.000 0.000 0.239 113 D C -0.263 176.039 176.300 0.003 0.000 1.104 113 D CA -0.120 53.893 54.000 0.021 0.000 0.840 113 D CB 1.019 41.837 40.800 0.032 0.000 1.100 113 D HN -0.209 nan 8.370 nan 0.000 0.477 114 S N 1.137 116.831 115.700 -0.010 0.000 2.601 114 S HA 0.090 4.561 4.470 0.000 0.000 0.244 114 S C 0.256 174.837 174.600 -0.031 0.000 1.001 114 S CA -0.523 57.661 58.200 -0.026 0.000 0.984 114 S CB -0.105 63.080 63.200 -0.026 0.000 0.842 114 S HN 0.586 nan 8.310 nan 0.000 0.474 115 S N 1.953 117.638 115.700 -0.026 0.000 2.579 115 S HA 0.211 4.681 4.470 0.000 0.000 0.275 115 S C -1.883 172.688 174.600 -0.048 0.000 1.345 115 S CA -0.759 57.423 58.200 -0.030 0.000 1.031 115 S CB 0.493 63.680 63.200 -0.021 0.000 0.892 115 S HN -0.037 nan 8.310 nan 0.000 0.529 116 P HA -0.196 nan 4.420 nan 0.000 0.217 116 P C 1.445 178.685 177.300 -0.100 0.000 1.151 116 P CA 1.635 64.692 63.100 -0.072 0.000 0.849 116 P CB 0.073 31.738 31.700 -0.057 0.000 0.787 117 E N -0.684 119.468 120.200 -0.081 0.000 2.072 117 E HA -0.158 4.192 4.350 0.000 0.000 0.190 117 E C 1.939 178.480 176.600 -0.097 0.000 0.982 117 E CA 1.109 57.455 56.400 -0.091 0.000 0.803 117 E CB -0.474 29.192 29.700 -0.057 0.000 0.755 117 E HN 0.067 nan 8.360 nan 0.000 0.453 118 A N 1.318 124.100 122.820 -0.063 0.000 1.877 118 A HA -0.196 4.124 4.320 0.000 0.000 0.216 118 A C 1.988 179.518 177.584 -0.090 0.000 1.186 118 A CA 1.640 53.653 52.037 -0.040 0.000 0.620 118 A CB -0.655 18.339 19.000 -0.010 0.000 0.822 118 A HN 0.250 nan 8.150 nan 0.000 0.443 119 N N -0.407 118.223 118.700 -0.117 0.000 2.188 119 N HA -0.108 4.632 4.740 0.000 0.000 0.184 119 N C 1.534 176.889 175.510 -0.258 0.000 1.018 119 N CA 1.251 54.205 53.050 -0.161 0.000 0.858 119 N CB -0.460 37.950 38.487 -0.127 0.000 0.989 119 N HN 0.399 nan 8.380 nan 0.000 0.426 120 L N 1.611 122.653 121.223 -0.301 0.000 2.056 120 L HA -0.041 4.300 4.340 0.000 0.000 0.207 120 L C 2.126 178.691 176.870 -0.507 0.000 1.078 120 L CA 1.753 56.295 54.840 -0.497 0.000 0.749 120 L CB -0.736 41.065 42.059 -0.430 0.000 0.901 120 L HN 0.114 nan 8.230 nan 0.000 0.433 121 E N 0.166 120.170 120.200 -0.327 0.000 2.077 121 E HA -0.250 4.100 4.350 0.000 0.000 0.193 121 E C 2.107 178.643 176.600 -0.107 0.000 0.989 121 E CA 1.455 57.710 56.400 -0.243 0.000 0.800 121 E CB 0.009 29.667 29.700 -0.070 0.000 0.746 121 E HN 0.554 nan 8.360 nan 0.000 0.452 122 K N 0.039 120.370 120.400 -0.114 0.000 2.097 122 K HA -0.064 4.256 4.320 0.000 0.000 0.205 122 K C 2.219 178.748 176.600 -0.118 0.000 1.050 122 K CA 1.006 57.231 56.287 -0.102 0.000 0.938 122 K CB -0.137 32.215 32.500 -0.246 0.000 0.718 122 K HN 0.090 nan 8.250 nan 0.000 0.442 123 A N 1.580 124.257 122.820 -0.237 0.000 1.877 123 A HA -0.165 4.155 4.320 0.000 0.000 0.216 123 A C 2.172 179.682 177.584 -0.124 0.000 1.186 123 A CA 1.551 53.467 52.037 -0.203 0.000 0.620 123 A CB -0.462 18.267 19.000 -0.451 0.000 0.822 123 A HN 0.167 nan 8.150 nan 0.000 0.443 124 M N -1.052 118.316 119.600 -0.388 0.000 2.175 124 M HA -0.098 4.382 4.480 0.000 0.000 0.264 124 M C 2.504 178.935 176.300 0.219 0.000 1.063 124 M CA 1.636 56.851 55.300 -0.142 0.000 1.119 124 M CB -0.383 31.932 32.600 -0.476 0.000 1.377 124 M HN 0.481 nan 8.290 nan 0.000 0.415 125 S N 0.864 116.709 115.700 0.242 0.000 2.383 125 S HA -0.105 4.366 4.470 0.000 0.000 0.227 125 S C 1.761 176.532 174.600 0.284 0.000 1.026 125 S CA 0.912 59.279 58.200 0.278 0.000 0.981 125 S CB -0.169 63.204 63.200 0.288 0.000 0.818 125 S HN 0.372 nan 8.310 nan 0.000 0.472 126 L N 1.395 122.777 121.223 0.265 0.000 2.056 126 L HA 0.138 4.478 4.340 0.000 0.000 0.207 126 L C 2.071 179.158 176.870 0.363 0.000 1.078 126 L CA 1.629 56.650 54.840 0.302 0.000 0.749 126 L CB -0.942 41.247 42.059 0.217 0.000 0.901 126 L HN 0.412 nan 8.230 nan 0.000 0.433 127 L N -0.016 121.440 121.223 0.389 0.000 2.083 127 L HA -0.084 4.256 4.340 0.000 0.000 0.209 127 L C 2.460 179.639 176.870 0.514 0.000 1.083 127 L CA 2.028 57.157 54.840 0.480 0.000 0.752 127 L CB -0.922 41.472 42.059 0.558 0.000 0.899 127 L HN 0.311 nan 8.230 nan 0.000 0.433 128 A N -2.197 120.871 122.820 0.414 0.000 1.898 128 A HA -0.187 4.133 4.320 0.000 0.000 0.216 128 A C 2.421 180.158 177.584 0.255 0.000 1.181 128 A CA 2.048 54.296 52.037 0.352 0.000 0.620 128 A CB -1.042 18.125 19.000 0.278 0.000 0.819 128 A HN 0.456 nan 8.150 nan 0.000 0.442 129 T N -2.142 112.561 114.554 0.249 0.000 3.054 129 T HA 0.009 4.359 4.350 0.000 0.000 0.259 129 T C 1.456 176.245 174.700 0.149 0.000 1.092 129 T CA 0.863 63.062 62.100 0.166 0.000 1.121 129 T CB -0.445 68.524 68.868 0.168 0.000 0.912 129 T HN 0.349 nan 8.240 nan 0.000 0.489 130 F N 2.980 123.004 119.950 0.124 0.000 2.126 130 F HA 0.045 4.572 4.527 0.000 0.000 0.299 130 F C -1.165 174.619 175.800 -0.028 0.000 1.096 130 F CA 0.885 58.949 58.000 0.105 0.000 1.255 130 F CB -1.018 38.097 39.000 0.192 0.000 0.997 130 F HN 0.238 nan 8.300 nan 0.000 0.479 131 P HA -0.139 nan 4.420 nan 0.000 0.219 131 P C 1.771 178.715 177.300 -0.594 0.000 1.146 131 P CA 1.949 64.516 63.100 -0.889 0.000 0.808 131 P CB -0.082 30.809 31.700 -1.349 0.000 0.779 132 S N -1.189 114.310 115.700 -0.335 0.000 2.423 132 S HA -0.075 4.395 4.470 0.000 0.000 0.231 132 S C 1.885 176.391 174.600 -0.158 0.000 1.014 132 S CA 0.826 58.907 58.200 -0.198 0.000 0.965 132 S CB -0.899 62.230 63.200 -0.117 0.000 0.785 132 S HN -0.010 nan 8.310 nan 0.000 0.495 133 V N 1.284 121.041 119.914 -0.261 0.000 2.270 133 V HA -0.115 4.006 4.120 0.000 0.000 0.245 133 V C 2.305 178.267 176.094 -0.221 0.000 1.043 133 V CA 1.379 63.542 62.300 -0.228 0.000 1.014 133 V CB -0.718 30.870 31.823 -0.392 0.000 0.645 133 V HN 0.333 nan 8.190 nan 0.000 0.447 134 V N 0.505 120.200 119.914 -0.364 0.000 2.295 134 V HA -0.267 3.853 4.120 0.000 0.000 0.246 134 V C 2.740 178.823 176.094 -0.018 0.000 1.049 134 V CA 2.131 64.348 62.300 -0.137 0.000 1.024 134 V CB -1.292 30.555 31.823 0.039 0.000 0.648 134 V HN 0.547 nan 8.190 nan 0.000 0.447 135 A N -0.764 122.045 122.820 -0.019 0.000 1.883 135 A HA -0.286 4.034 4.320 0.000 0.000 0.217 135 A C 2.215 179.774 177.584 -0.041 0.000 1.186 135 A CA 2.251 54.270 52.037 -0.029 0.000 0.624 135 A CB -0.841 18.115 19.000 -0.074 0.000 0.822 135 A HN 0.634 nan 8.150 nan 0.000 0.444 136 Y N 0.877 121.097 120.300 -0.132 0.000 2.242 136 Y HA -0.157 4.394 4.550 0.000 0.000 0.291 136 Y C 1.976 177.823 175.900 -0.087 0.000 1.137 136 Y CA 1.674 59.707 58.100 -0.112 0.000 1.181 136 Y CB -0.464 37.936 38.460 -0.100 0.000 0.989 136 Y HN 0.435 nan 8.280 nan 0.000 0.527 137 D N -0.229 120.039 120.400 -0.219 0.000 2.117 137 D HA -0.229 4.411 4.640 0.000 0.000 0.197 137 D C 2.218 178.379 176.300 -0.231 0.000 0.987 137 D CA 1.636 55.477 54.000 -0.264 0.000 0.829 137 D CB -0.270 40.459 40.800 -0.119 0.000 0.961 137 D HN 0.594 nan 8.370 nan 0.000 0.460 138 Q N -0.324 119.385 119.800 -0.153 0.000 2.083 138 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 138 Q C 2.282 178.185 176.000 -0.161 0.000 0.969 138 Q CA 0.845 56.577 55.803 -0.119 0.000 0.838 138 Q CB 0.100 28.799 28.738 -0.064 0.000 0.900 138 Q HN 0.184 nan 8.270 nan 0.000 0.436 139 R N 0.285 120.668 120.500 -0.196 0.000 2.096 139 R HA -0.146 4.194 4.340 0.000 0.000 0.235 139 R C 2.529 178.712 176.300 -0.195 0.000 1.127 139 R CA 1.700 57.697 56.100 -0.171 0.000 0.968 139 R CB -0.335 29.890 30.300 -0.125 0.000 0.861 139 R HN 0.378 nan 8.270 nan 0.000 0.440 140 R N 0.858 121.141 120.500 -0.362 0.000 2.115 140 R HA -0.083 4.257 4.340 0.000 0.000 0.230 140 R C 1.833 178.012 176.300 -0.201 0.000 1.111 140 R CA 1.280 57.168 56.100 -0.354 0.000 0.976 140 R CB -0.315 29.585 30.300 -0.666 0.000 0.870 140 R HN 0.111 nan 8.270 nan 0.000 0.445 141 R N 0.506 120.896 120.500 -0.183 0.000 2.148 141 R HA 0.054 4.394 4.340 0.000 0.000 0.227 141 R C 1.681 177.935 176.300 -0.078 0.000 1.103 141 R CA 1.155 57.188 56.100 -0.113 0.000 0.983 141 R CB -0.046 30.195 30.300 -0.100 0.000 0.874 141 R HN 0.258 nan 8.270 nan 0.000 0.451 142 R N -0.022 120.430 120.500 -0.081 0.000 2.356 142 R HA 0.123 4.463 4.340 0.000 0.000 0.234 142 R C 0.512 176.784 176.300 -0.046 0.000 0.929 142 R CA 0.437 56.505 56.100 -0.052 0.000 1.084 142 R CB 0.699 30.970 30.300 -0.047 0.000 1.105 142 R HN 0.298 nan 8.270 nan 0.000 0.515 143 G N 1.704 110.472 108.800 -0.054 0.000 2.198 143 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 143 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 143 G C -0.225 174.657 174.900 -0.029 0.000 1.025 143 G CA 0.413 45.491 45.100 -0.037 0.000 0.769 143 G HN 0.431 nan 8.290 nan 0.000 0.507 144 E N -0.632 119.543 120.200 -0.041 0.000 2.281 144 E HA 0.632 4.982 4.350 0.000 0.000 0.257 144 E C 0.047 176.653 176.600 0.011 0.000 0.971 144 E CA -0.891 55.494 56.400 -0.026 0.000 0.839 144 E CB 1.377 31.049 29.700 -0.046 0.000 1.238 144 E HN 0.437 nan 8.360 nan 0.000 0.412 145 E N 0.418 120.634 120.200 0.027 0.000 2.232 145 E HA 0.320 4.670 4.350 0.000 0.000 0.264 145 E C -0.715 175.941 176.600 0.094 0.000 0.973 145 E CA -0.826 55.627 56.400 0.088 0.000 0.849 145 E CB 1.535 31.258 29.700 0.040 0.000 1.198 145 E HN 0.261 nan 8.360 nan 0.000 0.407 146 L N 1.934 123.227 121.223 0.116 0.000 2.485 146 L HA 0.155 4.495 4.340 0.000 0.000 0.275 146 L C -0.911 175.928 176.870 -0.053 0.000 1.207 146 L CA 0.388 55.240 54.840 0.020 0.000 0.855 146 L CB 0.233 42.140 42.059 -0.252 0.000 1.114 146 L HN 0.419 nan 8.230 nan 0.000 0.485 147 I N 4.888 125.408 120.570 -0.084 0.000 2.389 147 I HA 0.251 4.421 4.170 0.000 0.000 0.288 147 I C -0.114 175.975 176.117 -0.047 0.000 0.999 147 I CA -0.819 60.408 61.300 -0.120 0.000 1.129 147 I CB 1.435 39.243 38.000 -0.320 0.000 1.288 147 I HN 0.596 nan 8.210 nan 0.000 0.444 148 E N 6.775 126.996 120.200 0.035 0.000 2.404 148 E HA 0.208 4.558 4.350 0.000 0.000 0.261 148 E C -2.258 174.452 176.600 0.183 0.000 1.074 148 E CA -1.486 54.956 56.400 0.070 0.000 0.917 148 E CB 0.176 29.913 29.700 0.062 0.000 0.965 148 E HN 0.256 nan 8.360 nan 0.000 0.433 149 P HA 0.154 nan 4.420 nan 0.000 0.272 149 P C -0.556 176.813 177.300 0.115 0.000 1.230 149 P CA 0.113 63.296 63.100 0.138 0.000 0.788 149 P CB 0.580 32.309 31.700 0.048 0.000 0.949 150 R N 1.395 121.928 120.500 0.055 0.000 2.409 150 R HA 0.167 4.508 4.340 0.000 0.000 0.313 150 R C 0.824 177.093 176.300 -0.052 0.000 0.953 150 R CA -0.376 55.677 56.100 -0.078 0.000 0.849 150 R CB 1.034 31.131 30.300 -0.338 0.000 1.171 150 R HN 0.500 nan 8.270 nan 0.000 0.458 151 E N 1.440 121.618 120.200 -0.037 0.000 2.401 151 E HA -0.176 4.174 4.350 0.000 0.000 0.199 151 E C 0.564 177.155 176.600 -0.015 0.000 1.023 151 E CA 1.007 57.400 56.400 -0.012 0.000 0.859 151 E CB 0.305 29.999 29.700 -0.011 0.000 0.780 151 E HN 0.593 nan 8.360 nan 0.000 0.523 152 D N -0.066 120.302 120.400 -0.054 0.000 2.340 152 D HA -0.046 4.594 4.640 0.000 0.000 0.220 152 D C 0.609 176.885 176.300 -0.041 0.000 1.039 152 D CA 0.136 54.106 54.000 -0.051 0.000 0.866 152 D CB 0.178 40.929 40.800 -0.083 0.000 0.913 152 D HN 0.112 nan 8.370 nan 0.000 0.523 153 L N 1.818 123.018 121.223 -0.038 0.000 2.325 153 L HA 0.261 4.601 4.340 0.000 0.000 0.278 153 L C 0.247 177.166 176.870 0.082 0.000 1.023 153 L CA -1.232 53.609 54.840 0.002 0.000 0.811 153 L CB 1.679 43.716 42.059 -0.037 0.000 1.249 153 L HN -0.114 nan 8.230 nan 0.000 0.431 154 D N 0.346 120.825 120.400 0.131 0.000 2.414 154 D HA -0.090 4.550 4.640 0.000 0.000 0.251 154 D C 0.974 177.448 176.300 0.290 0.000 1.252 154 D CA -0.130 53.999 54.000 0.216 0.000 0.999 154 D CB 0.436 41.374 40.800 0.230 0.000 1.093 154 D HN 0.506 nan 8.370 nan 0.000 0.515 155 Y N 0.426 120.898 120.300 0.287 0.000 2.040 155 Y HA -0.323 4.228 4.550 0.000 0.000 0.275 155 Y C 2.472 178.631 175.900 0.433 0.000 1.171 155 Y CA 2.859 61.186 58.100 0.377 0.000 1.123 155 Y CB -0.548 38.221 38.460 0.516 0.000 0.963 155 Y HN 0.343 nan 8.280 nan 0.000 0.493 156 S N 0.172 116.234 115.700 0.603 0.000 2.355 156 S HA -0.175 4.295 4.470 0.000 0.000 0.222 156 S C 2.231 176.954 174.600 0.204 0.000 1.031 156 S CA 1.042 59.549 58.200 0.512 0.000 0.993 156 S CB -0.860 62.714 63.200 0.624 0.000 0.859 156 S HN 0.655 nan 8.310 nan 0.000 0.453 157 A N 2.267 125.208 122.820 0.203 0.000 1.933 157 A HA -0.142 4.178 4.320 0.000 0.000 0.218 157 A C 1.981 179.666 177.584 0.170 0.000 1.175 157 A CA 1.536 53.659 52.037 0.145 0.000 0.628 157 A CB -0.771 18.301 19.000 0.120 0.000 0.814 157 A HN 0.592 nan 8.150 nan 0.000 0.444 158 N N -1.389 117.407 118.700 0.161 0.000 2.188 158 N HA -0.152 4.588 4.740 0.000 0.000 0.184 158 N C 1.669 177.289 175.510 0.183 0.000 1.018 158 N CA 1.301 54.461 53.050 0.184 0.000 0.858 158 N CB -0.251 38.300 38.487 0.106 0.000 0.989 158 N HN 0.324 nan 8.380 nan 0.000 0.426 159 F N 1.854 121.738 119.950 -0.110 0.000 2.069 159 F HA -0.157 4.370 4.527 0.000 0.000 0.298 159 F C 2.151 177.849 175.800 -0.171 0.000 1.113 159 F CA 0.899 58.777 58.000 -0.203 0.000 1.214 159 F CB -0.682 38.118 39.000 -0.334 0.000 0.978 159 F HN 0.022 nan 8.300 nan 0.000 0.474 160 L N -0.403 120.854 121.223 0.057 0.000 2.083 160 L HA -0.264 4.076 4.340 0.000 0.000 0.209 160 L C 2.314 179.289 176.870 0.174 0.000 1.083 160 L CA 1.578 56.458 54.840 0.067 0.000 0.752 160 L CB -1.863 40.211 42.059 0.026 0.000 0.899 160 L HN 0.522 nan 8.230 nan 0.000 0.433 161 W N 0.270 121.596 121.300 0.044 0.000 2.354 161 W HA -0.248 4.412 4.660 0.000 0.000 0.315 161 W C 2.284 178.808 176.519 0.008 0.000 1.206 161 W CA 1.328 58.696 57.345 0.038 0.000 1.290 161 W CB -0.259 29.214 29.460 0.021 0.000 1.152 161 W HN 0.140 nan 8.180 nan 0.000 0.489 162 M N 0.605 120.084 119.600 -0.202 0.000 2.296 162 M HA -0.158 4.322 4.480 0.000 0.000 0.265 162 M C 1.842 177.946 176.300 -0.326 0.000 1.064 162 M CA 2.024 57.134 55.300 -0.317 0.000 1.109 162 M CB -0.702 31.834 32.600 -0.105 0.000 1.396 162 M HN -0.139 nan 8.290 nan 0.000 0.430 163 T N -0.017 114.351 114.554 -0.310 0.000 2.809 163 T HA -0.020 4.331 4.350 0.000 0.000 0.260 163 T C 1.168 175.407 174.700 -0.768 0.000 1.039 163 T CA 1.202 62.971 62.100 -0.552 0.000 1.141 163 T CB -0.133 68.277 68.868 -0.762 0.000 0.869 163 T HN 0.244 nan 8.240 nan 0.000 0.437 164 F N 0.356 120.152 119.950 -0.257 0.000 2.731 164 F HA 0.425 4.952 4.527 0.000 0.000 0.298 164 F C 1.946 177.558 175.800 -0.313 0.000 1.106 164 F CA -0.156 57.693 58.000 -0.253 0.000 1.329 164 F CB -0.286 38.586 39.000 -0.214 0.000 1.100 164 F HN 0.288 nan 8.300 nan 0.000 0.592 165 G N 0.942 109.480 108.800 -0.437 0.000 2.153 165 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 165 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 165 G C 0.086 174.678 174.900 -0.512 0.000 0.994 165 G CA 0.516 45.176 45.100 -0.732 0.000 0.698 165 G HN 0.444 nan 8.290 nan 0.000 0.521 166 E N -0.261 119.857 120.200 -0.136 0.000 2.352 166 E HA 0.403 4.753 4.350 0.000 0.000 0.280 166 E C -0.394 176.450 176.600 0.407 0.000 0.930 166 E CA -0.776 55.772 56.400 0.247 0.000 0.765 166 E CB 1.095 30.870 29.700 0.126 0.000 1.219 166 E HN 0.303 nan 8.360 nan 0.000 0.434 167 E N 1.364 121.851 120.200 0.478 0.000 2.392 167 E HA 0.283 4.633 4.350 0.000 0.000 0.264 167 E C -0.403 176.300 176.600 0.171 0.000 1.024 167 E CA 0.016 56.607 56.400 0.318 0.000 0.903 167 E CB 1.110 30.906 29.700 0.160 0.000 0.963 167 E HN 0.482 nan 8.360 nan 0.000 0.432 168 A N 2.261 125.160 122.820 0.132 0.000 2.287 168 A HA 0.573 4.893 4.320 0.000 0.000 0.273 168 A C 0.004 177.602 177.584 0.023 0.000 1.091 168 A CA -0.187 51.882 52.037 0.054 0.000 0.817 168 A CB 0.698 19.719 19.000 0.034 0.000 1.069 168 A HN 0.689 nan 8.150 nan 0.000 0.492 169 A N 0.936 123.740 122.820 -0.027 0.000 2.425 169 A HA 0.509 4.829 4.320 0.000 0.000 0.242 169 A C -1.498 176.047 177.584 -0.064 0.000 1.077 169 A CA -0.911 51.103 52.037 -0.039 0.000 0.781 169 A CB -0.485 18.494 19.000 -0.034 0.000 1.020 169 A HN 0.563 nan 8.150 nan 0.000 0.494 170 P HA -0.167 nan 4.420 nan 0.000 0.216 170 P C 0.818 178.090 177.300 -0.047 0.000 1.153 170 P CA 1.673 64.761 63.100 -0.019 0.000 0.858 170 P CB 0.167 31.863 31.700 -0.006 0.000 0.789 171 E N -0.908 119.227 120.200 -0.109 0.000 2.110 171 E HA -0.110 4.240 4.350 0.000 0.000 0.193 171 E C 1.982 178.478 176.600 -0.173 0.000 0.988 171 E CA 0.872 57.185 56.400 -0.146 0.000 0.804 171 E CB -1.153 28.433 29.700 -0.190 0.000 0.745 171 E HN 0.053 nan 8.360 nan 0.000 0.458 172 V N 0.607 120.364 119.914 -0.262 0.000 2.307 172 V HA -0.205 3.916 4.120 0.000 0.000 0.245 172 V C 2.373 178.496 176.094 0.050 0.000 1.045 172 V CA 1.601 63.819 62.300 -0.136 0.000 1.024 172 V CB -0.595 31.124 31.823 -0.173 0.000 0.651 172 V HN 0.341 nan 8.190 nan 0.000 0.449 173 V N -0.177 119.767 119.914 0.051 0.000 2.490 173 V HA -0.254 3.866 4.120 0.000 0.000 0.250 173 V C 2.230 178.436 176.094 0.188 0.000 1.061 173 V CA 2.640 65.025 62.300 0.143 0.000 1.064 173 V CB -0.387 31.507 31.823 0.118 0.000 0.670 173 V HN 0.721 nan 8.190 nan 0.000 0.461 174 E N 0.472 120.732 120.200 0.100 0.000 2.047 174 E HA -0.141 4.209 4.350 0.000 0.000 0.191 174 E C 2.186 178.832 176.600 0.076 0.000 0.987 174 E CA 1.392 57.841 56.400 0.081 0.000 0.799 174 E CB -0.397 29.320 29.700 0.028 0.000 0.752 174 E HN 0.725 nan 8.360 nan 0.000 0.449 175 A N 0.217 123.073 122.820 0.060 0.000 2.015 175 A HA -0.124 4.196 4.320 0.000 0.000 0.219 175 A C 1.902 179.535 177.584 0.082 0.000 1.163 175 A CA 0.860 52.915 52.037 0.031 0.000 0.646 175 A CB -0.682 18.323 19.000 0.009 0.000 0.806 175 A HN 0.493 nan 8.150 nan 0.000 0.448 176 F N 1.108 121.086 119.950 0.046 0.000 2.206 176 F HA -0.103 4.424 4.527 0.000 0.000 0.298 176 F C 2.129 177.969 175.800 0.065 0.000 1.090 176 F CA 1.601 59.655 58.000 0.091 0.000 1.323 176 F CB -0.188 38.889 39.000 0.127 0.000 1.028 176 F HN 0.362 nan 8.300 nan 0.000 0.492 177 N N 0.402 119.243 118.700 0.235 0.000 2.120 177 N HA -0.169 4.571 4.740 0.000 0.000 0.188 177 N C 1.863 177.380 175.510 0.011 0.000 1.024 177 N CA 1.784 54.936 53.050 0.170 0.000 0.852 177 N CB -0.190 38.431 38.487 0.223 0.000 1.003 177 N HN 0.258 nan 8.380 nan 0.000 0.424 178 V N 1.391 121.290 119.914 -0.024 0.000 2.343 178 V HA -0.212 3.908 4.120 0.000 0.000 0.247 178 V C 2.672 178.654 176.094 -0.187 0.000 1.051 178 V CA 2.066 64.314 62.300 -0.087 0.000 1.036 178 V CB -0.751 31.015 31.823 -0.096 0.000 0.654 178 V HN 0.546 nan 8.190 nan 0.000 0.451 179 S N -0.719 114.823 115.700 -0.262 0.000 2.402 179 S HA -0.183 4.287 4.470 0.000 0.000 0.229 179 S C 1.954 176.355 174.600 -0.332 0.000 1.021 179 S CA 1.292 59.266 58.200 -0.377 0.000 0.974 179 S CB -0.343 62.623 63.200 -0.389 0.000 0.800 179 S HN 0.388 nan 8.310 nan 0.000 0.484 180 M N 1.332 120.696 119.600 -0.394 0.000 2.132 180 M HA 0.172 4.652 4.480 0.000 0.000 0.263 180 M C 2.241 178.376 176.300 -0.274 0.000 1.065 180 M CA 1.073 56.045 55.300 -0.546 0.000 1.122 180 M CB -1.210 30.777 32.600 -1.022 0.000 1.365 180 M HN 0.367 nan 8.290 nan 0.000 0.411 181 I N -0.003 120.536 120.570 -0.052 0.000 2.252 181 I HA -0.286 3.885 4.170 0.000 0.000 0.245 181 I C 2.250 178.450 176.117 0.138 0.000 1.102 181 I CA 0.966 62.370 61.300 0.174 0.000 1.385 181 I CB -0.311 37.765 38.000 0.127 0.000 1.064 181 I HN 0.211 nan 8.210 nan 0.000 0.414 182 L N -0.894 120.281 121.223 -0.081 0.000 2.141 182 L HA -0.196 4.144 4.340 0.000 0.000 0.209 182 L C 2.131 178.918 176.870 -0.139 0.000 1.094 182 L CA 1.170 55.903 54.840 -0.178 0.000 0.763 182 L CB -0.474 41.350 42.059 -0.391 0.000 0.908 182 L HN 0.235 nan 8.230 nan 0.000 0.437 183 Y N -0.445 119.738 120.300 -0.195 0.000 2.482 183 Y HA 0.147 4.697 4.550 0.000 0.000 0.270 183 Y C 2.373 178.235 175.900 -0.064 0.000 1.152 183 Y CA -0.140 57.770 58.100 -0.316 0.000 1.292 183 Y CB -0.594 37.509 38.460 -0.596 0.000 1.070 183 Y HN 0.055 nan 8.280 nan 0.000 0.528 184 A N 0.102 123.034 122.820 0.186 0.000 1.892 184 A HA -0.161 4.159 4.320 0.000 0.000 0.218 184 A C 0.798 178.372 177.584 -0.018 0.000 1.188 184 A CA 2.131 54.233 52.037 0.109 0.000 0.631 184 A CB -0.283 18.804 19.000 0.146 0.000 0.822 184 A HN 0.332 nan 8.150 nan 0.000 0.447 185 E N -3.368 116.848 120.200 0.027 0.000 2.372 185 E HA 0.528 4.878 4.350 0.000 0.000 0.279 185 E C -1.358 175.489 176.600 0.411 0.000 0.946 185 E CA -0.650 55.777 56.400 0.045 0.000 0.769 185 E CB 1.025 30.488 29.700 -0.395 0.000 1.230 185 E HN 0.248 nan 8.360 nan 0.000 0.442 186 H N 2.546 121.772 119.070 0.261 0.000 3.061 186 H HA 0.363 4.920 4.556 0.000 0.000 0.210 186 H C -0.226 175.240 175.328 0.230 0.000 1.326 186 H CA 0.746 56.967 56.048 0.289 0.000 1.380 186 H CB -0.265 29.703 29.762 0.342 0.000 2.147 186 H HN 0.728 nan 8.280 nan 0.000 0.562 187 S N 0.283 116.056 115.700 0.121 0.000 3.416 187 S HA -0.295 4.175 4.470 0.000 0.000 0.627 187 S C 0.106 174.811 174.600 0.175 0.000 2.746 187 S CA 1.266 59.487 58.200 0.035 0.000 3.896 187 S CB -0.790 62.285 63.200 -0.209 0.000 0.264 187 S HN 0.342 nan 8.310 nan 0.000 1.229 188 F N 3.654 123.586 119.950 -0.031 0.000 2.733 188 F HA 0.317 4.844 4.527 0.000 0.000 0.344 188 F C 1.124 176.905 175.800 -0.031 0.000 1.179 188 F CA -0.864 57.122 58.000 -0.024 0.000 1.316 188 F CB -1.678 37.294 39.000 -0.048 0.000 1.577 188 F HN 0.429 nan 8.300 nan 0.000 0.591 189 N N 0.011 118.844 118.700 0.223 0.000 2.354 189 N HA 0.151 4.891 4.740 0.000 0.000 0.246 189 N C 1.283 176.837 175.510 0.073 0.000 1.285 189 N CA 0.337 53.470 53.050 0.138 0.000 0.925 189 N CB 0.948 39.626 38.487 0.318 0.000 1.174 189 N HN 0.195 nan 8.380 nan 0.000 0.478 190 A N 0.975 123.688 122.820 -0.179 0.000 1.892 190 A HA -0.272 4.048 4.320 0.000 0.000 0.218 190 A C 2.440 180.057 177.584 0.055 0.000 1.188 190 A CA 2.781 54.742 52.037 -0.127 0.000 0.631 190 A CB -1.281 17.524 19.000 -0.325 0.000 0.822 190 A HN 0.887 nan 8.150 nan 0.000 0.447 191 S N -1.572 114.281 115.700 0.255 0.000 2.368 191 S HA -0.125 4.345 4.470 0.000 0.000 0.224 191 S C 1.858 176.481 174.600 0.038 0.000 1.029 191 S CA 1.850 60.185 58.200 0.225 0.000 0.988 191 S CB -1.105 62.406 63.200 0.518 0.000 0.838 191 S HN 0.472 nan 8.310 nan 0.000 0.462 192 T N 1.393 116.117 114.554 0.283 0.000 2.821 192 T HA 0.100 4.450 4.350 0.000 0.000 0.267 192 T C 1.256 175.950 174.700 -0.010 0.000 1.046 192 T CA 1.153 63.355 62.100 0.169 0.000 1.139 192 T CB -0.491 68.481 68.868 0.174 0.000 0.871 192 T HN 0.424 nan 8.240 nan 0.000 0.454 193 F N 1.911 121.780 119.950 -0.135 0.000 2.186 193 F HA -0.060 4.468 4.527 0.000 0.000 0.299 193 F C 2.461 178.136 175.800 -0.209 0.000 1.090 193 F CA 0.973 58.829 58.000 -0.239 0.000 1.307 193 F CB -0.735 38.151 39.000 -0.191 0.000 1.019 193 F HN 0.053 nan 8.300 nan 0.000 0.489 194 T N 0.212 114.672 114.554 -0.157 0.000 2.746 194 T HA -0.169 4.181 4.350 0.000 0.000 0.267 194 T C 2.240 176.750 174.700 -0.316 0.000 1.039 194 T CA 1.372 63.329 62.100 -0.238 0.000 1.142 194 T CB -0.709 68.052 68.868 -0.177 0.000 0.866 194 T HN 0.320 nan 8.240 nan 0.000 0.444 195 A N 1.706 124.325 122.820 -0.335 0.000 1.933 195 A HA -0.108 4.212 4.320 0.000 0.000 0.218 195 A C 2.369 179.796 177.584 -0.261 0.000 1.175 195 A CA 1.291 53.138 52.037 -0.316 0.000 0.628 195 A CB -0.417 18.379 19.000 -0.340 0.000 0.814 195 A HN 0.415 nan 8.150 nan 0.000 0.444 196 R N -0.763 119.546 120.500 -0.317 0.000 2.115 196 R HA -0.023 4.317 4.340 0.000 0.000 0.226 196 R C 1.968 178.019 176.300 -0.415 0.000 1.100 196 R CA 1.245 57.140 56.100 -0.341 0.000 0.980 196 R CB -0.432 29.617 30.300 -0.418 0.000 0.875 196 R HN 0.405 nan 8.270 nan 0.000 0.445 197 V N 1.426 121.009 119.914 -0.551 0.000 2.358 197 V HA -0.204 3.916 4.120 0.000 0.000 0.246 197 V C 2.235 178.167 176.094 -0.270 0.000 1.047 197 V CA 1.586 63.613 62.300 -0.454 0.000 1.035 197 V CB -0.332 31.205 31.823 -0.477 0.000 0.658 197 V HN 0.248 nan 8.190 nan 0.000 0.452 198 I N 0.119 120.545 120.570 -0.240 0.000 2.286 198 I HA -0.221 3.949 4.170 0.000 0.000 0.248 198 I C 2.469 178.503 176.117 -0.139 0.000 1.115 198 I CA 1.770 62.969 61.300 -0.168 0.000 1.392 198 I CB -0.598 37.305 38.000 -0.163 0.000 1.065 198 I HN 0.308 nan 8.210 nan 0.000 0.418 199 T N -0.046 114.418 114.554 -0.150 0.000 2.904 199 T HA -0.124 4.226 4.350 0.000 0.000 0.267 199 T C 2.011 176.651 174.700 -0.101 0.000 1.059 199 T CA 1.512 63.546 62.100 -0.110 0.000 1.137 199 T CB -0.265 68.544 68.868 -0.098 0.000 0.879 199 T HN 0.521 nan 8.240 nan 0.000 0.467 200 S N 0.621 116.243 115.700 -0.130 0.000 2.500 200 S HA -0.086 4.384 4.470 0.000 0.000 0.239 200 S C 1.892 176.442 174.600 -0.083 0.000 0.989 200 S CA 1.177 59.311 58.200 -0.111 0.000 0.951 200 S CB -0.642 62.470 63.200 -0.147 0.000 0.759 200 S HN 0.345 nan 8.310 nan 0.000 0.523 201 T N 1.156 115.659 114.554 -0.084 0.000 3.081 201 T HA 0.413 4.763 4.350 0.000 0.000 0.250 201 T C 0.611 175.281 174.700 -0.050 0.000 1.100 201 T CA 0.321 62.382 62.100 -0.064 0.000 1.038 201 T CB -0.564 68.262 68.868 -0.070 0.000 0.962 201 T HN 0.513 nan 8.240 nan 0.000 0.516 202 L N -0.627 120.565 121.223 -0.052 0.000 4.406 202 L HA -0.164 4.176 4.340 0.000 0.000 0.406 202 L C 0.610 177.458 176.870 -0.036 0.000 1.133 202 L CA -0.182 54.634 54.840 -0.040 0.000 0.974 202 L CB -2.332 39.708 42.059 -0.030 0.000 2.152 202 L HN 0.303 nan 8.230 nan 0.000 0.736 203 A N 0.826 123.620 122.820 -0.044 0.000 2.313 203 A HA 0.471 4.791 4.320 0.000 0.000 0.261 203 A C 0.698 178.262 177.584 -0.034 0.000 1.090 203 A CA 0.204 52.218 52.037 -0.037 0.000 0.807 203 A CB 0.287 19.259 19.000 -0.046 0.000 1.055 203 A HN 0.415 nan 8.150 nan 0.000 0.492 204 D N 0.432 120.821 120.400 -0.017 0.000 2.363 204 D HA -0.016 4.624 4.640 0.000 0.000 0.240 204 D C 1.215 177.498 176.300 -0.029 0.000 1.236 204 D CA -0.318 53.676 54.000 -0.009 0.000 0.927 204 D CB 0.683 41.501 40.800 0.029 0.000 1.150 204 D HN 0.436 nan 8.370 nan 0.000 0.458 205 L N 0.368 121.558 121.223 -0.055 0.000 2.013 205 L HA -0.262 4.078 4.340 0.000 0.000 0.212 205 L C 2.544 179.321 176.870 -0.155 0.000 1.073 205 L CA 1.463 56.225 54.840 -0.129 0.000 0.753 205 L CB -0.420 41.513 42.059 -0.210 0.000 0.890 205 L HN 0.424 nan 8.230 nan 0.000 0.432 206 H N -1.150 117.889 119.070 -0.052 0.000 2.421 206 H HA -0.102 4.454 4.556 0.000 0.000 0.298 206 H C 2.482 177.784 175.328 -0.043 0.000 1.087 206 H CA 1.460 57.489 56.048 -0.032 0.000 1.330 206 H CB -0.031 29.720 29.762 -0.018 0.000 1.388 206 H HN 0.441 nan 8.280 nan 0.000 0.526 207 S N 0.505 116.239 115.700 0.057 0.000 2.368 207 S HA -0.113 4.358 4.470 0.000 0.000 0.225 207 S C 2.491 177.047 174.600 -0.072 0.000 1.030 207 S CA 0.875 59.072 58.200 -0.006 0.000 0.999 207 S CB -0.184 63.005 63.200 -0.017 0.000 0.844 207 S HN 0.529 nan 8.310 nan 0.000 0.459 208 A N 1.098 123.857 122.820 -0.101 0.000 1.877 208 A HA -0.052 4.269 4.320 0.000 0.000 0.216 208 A C 2.336 179.762 177.584 -0.264 0.000 1.186 208 A CA 1.578 53.512 52.037 -0.173 0.000 0.620 208 A CB -0.943 17.965 19.000 -0.153 0.000 0.822 208 A HN 0.342 nan 8.150 nan 0.000 0.443 209 V N -0.137 119.646 119.914 -0.220 0.000 2.343 209 V HA -0.224 3.897 4.120 0.000 0.000 0.247 209 V C 2.719 178.638 176.094 -0.291 0.000 1.051 209 V CA 2.432 64.558 62.300 -0.289 0.000 1.036 209 V CB -1.315 30.465 31.823 -0.073 0.000 0.654 209 V HN 0.611 nan 8.190 nan 0.000 0.451 210 T N 0.355 114.829 114.554 -0.132 0.000 2.788 210 T HA -0.124 4.226 4.350 0.000 0.000 0.268 210 T C 1.867 176.485 174.700 -0.137 0.000 1.044 210 T CA 1.561 63.614 62.100 -0.077 0.000 1.139 210 T CB -0.540 68.324 68.868 -0.007 0.000 0.867 210 T HN 0.630 nan 8.240 nan 0.000 0.454 211 G N 0.839 109.527 108.800 -0.186 0.000 2.403 211 G HA2 0.077 4.037 3.960 0.000 0.000 0.216 211 G HA3 0.077 4.037 3.960 0.000 0.000 0.216 211 G C 1.823 176.557 174.900 -0.277 0.000 1.154 211 G CA 0.706 45.692 45.100 -0.190 0.000 0.784 211 G HN 0.560 nan 8.290 nan 0.000 0.538 212 A N 0.788 123.310 122.820 -0.496 0.000 1.933 212 A HA 0.064 4.384 4.320 0.000 0.000 0.218 212 A C 2.358 179.586 177.584 -0.593 0.000 1.175 212 A CA 1.097 52.668 52.037 -0.777 0.000 0.628 212 A CB -0.333 17.632 19.000 -1.725 0.000 0.814 212 A HN 0.375 nan 8.150 nan 0.000 0.444 213 I N -0.375 119.921 120.570 -0.458 0.000 2.226 213 I HA -0.211 3.959 4.170 0.000 0.000 0.245 213 I C 2.694 178.792 176.117 -0.031 0.000 1.100 213 I CA 1.110 62.362 61.300 -0.081 0.000 1.374 213 I CB -0.597 37.413 38.000 0.017 0.000 1.057 213 I HN 0.408 nan 8.210 nan 0.000 0.413 214 G N 0.468 109.227 108.800 -0.069 0.000 2.440 214 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 214 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 214 G C 1.838 176.727 174.900 -0.019 0.000 1.154 214 G CA 0.860 45.938 45.100 -0.036 0.000 0.767 214 G HN 0.498 nan 8.290 nan 0.000 0.552 215 A N 0.244 123.050 122.820 -0.024 0.000 1.898 215 A HA 0.144 4.464 4.320 0.000 0.000 0.216 215 A C 2.312 179.995 177.584 0.165 0.000 1.181 215 A CA 1.459 53.530 52.037 0.056 0.000 0.620 215 A CB -0.405 18.622 19.000 0.045 0.000 0.819 215 A HN 0.392 nan 8.150 nan 0.000 0.442 216 L N 0.108 121.388 121.223 0.096 0.000 2.191 216 L HA -0.114 4.227 4.340 0.000 0.000 0.212 216 L C 2.236 179.050 176.870 -0.094 0.000 1.103 216 L CA 2.240 57.012 54.840 -0.112 0.000 0.769 216 L CB -0.451 41.521 42.059 -0.145 0.000 0.908 216 L HN 0.483 nan 8.230 nan 0.000 0.438 217 K N -0.227 120.167 120.400 -0.010 0.000 2.103 217 K HA -0.071 4.249 4.320 0.000 0.000 0.207 217 K C 1.000 177.597 176.600 -0.006 0.000 1.048 217 K CA 0.795 57.071 56.287 -0.017 0.000 0.930 217 K CB -0.554 31.914 32.500 -0.054 0.000 0.716 217 K HN 0.438 nan 8.250 nan 0.000 0.444 218 G N 1.732 110.552 108.800 0.033 0.000 2.484 218 G HA2 -0.012 3.948 3.960 0.000 0.000 0.235 218 G HA3 -0.012 3.948 3.960 0.000 0.000 0.235 218 G C -1.644 173.313 174.900 0.096 0.000 1.282 218 G CA -0.951 44.183 45.100 0.056 0.000 0.857 218 G HN 0.205 nan 8.290 nan 0.000 0.571 219 P HA -0.088 nan 4.420 nan 0.000 0.222 219 P C 1.577 178.961 177.300 0.139 0.000 1.147 219 P CA 0.425 63.597 63.100 0.121 0.000 0.790 219 P CB 0.294 32.060 31.700 0.110 0.000 0.780 220 L N -2.229 119.071 121.223 0.128 0.000 2.418 220 L HA 0.080 4.420 4.340 0.000 0.000 0.218 220 L C 1.947 178.926 176.870 0.182 0.000 1.125 220 L CA 1.170 56.084 54.840 0.124 0.000 0.835 220 L CB -1.274 40.830 42.059 0.076 0.000 0.953 220 L HN 0.095 nan 8.230 nan 0.000 0.454 221 H N -1.672 117.441 119.070 0.072 0.000 4.150 221 H HA 0.390 4.946 4.556 0.000 0.000 0.267 221 H C 1.593 176.997 175.328 0.126 0.000 1.481 221 H CA 0.376 56.471 56.048 0.079 0.000 1.230 221 H CB -0.226 29.556 29.762 0.033 0.000 0.975 221 H HN -0.144 nan 8.280 nan 0.000 0.637 222 G N -0.730 107.948 108.800 -0.204 0.000 2.448 222 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 222 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 222 G C 1.496 176.460 174.900 0.106 0.000 1.127 222 G CA 0.746 45.757 45.100 -0.147 0.000 0.766 222 G HN 0.622 nan 8.290 nan 0.000 0.552 223 G N 0.671 109.527 108.800 0.092 0.000 2.586 223 G HA2 0.124 4.084 3.960 0.000 0.000 0.215 223 G HA3 0.124 4.084 3.960 0.000 0.000 0.215 223 G C 1.778 176.784 174.900 0.178 0.000 1.128 223 G CA 1.159 46.343 45.100 0.139 0.000 0.774 223 G HN 0.586 nan 8.290 nan 0.000 0.543 224 A N 1.748 124.687 122.820 0.198 0.000 2.015 224 A HA -0.093 4.227 4.320 0.000 0.000 0.219 224 A C 2.145 179.856 177.584 0.212 0.000 1.163 224 A CA 1.578 53.736 52.037 0.201 0.000 0.646 224 A CB -0.557 18.569 19.000 0.210 0.000 0.806 224 A HN 0.708 nan 8.150 nan 0.000 0.448 225 N N -0.750 118.107 118.700 0.262 0.000 2.244 225 N HA -0.197 4.543 4.740 0.000 0.000 0.183 225 N C 1.775 177.498 175.510 0.355 0.000 1.016 225 N CA 1.137 54.369 53.050 0.303 0.000 0.866 225 N CB -0.320 38.380 38.487 0.354 0.000 0.980 225 N HN 0.677 nan 8.380 nan 0.000 0.430 226 E N 1.092 121.445 120.200 0.255 0.000 2.112 226 E HA -0.084 4.267 4.350 0.000 0.000 0.190 226 E C 2.059 178.607 176.600 -0.087 0.000 0.979 226 E CA 0.768 57.173 56.400 0.009 0.000 0.814 226 E CB -0.094 29.601 29.700 -0.008 0.000 0.762 226 E HN 0.491 nan 8.360 nan 0.000 0.460 227 A N 0.796 123.672 122.820 0.094 0.000 1.933 227 A HA -0.118 4.202 4.320 0.000 0.000 0.218 227 A C 2.397 180.017 177.584 0.061 0.000 1.175 227 A CA 1.279 53.401 52.037 0.141 0.000 0.628 227 A CB -0.703 18.399 19.000 0.170 0.000 0.814 227 A HN 0.221 nan 8.150 nan 0.000 0.444 228 V N -0.696 119.243 119.914 0.042 0.000 2.287 228 V HA -0.310 3.810 4.120 0.000 0.000 0.248 228 V C 2.584 178.557 176.094 -0.202 0.000 1.053 228 V CA 2.516 64.763 62.300 -0.088 0.000 1.027 228 V CB -0.570 31.269 31.823 0.027 0.000 0.646 228 V HN 0.642 nan 8.190 nan 0.000 0.447 229 M N -1.053 118.561 119.600 0.023 0.000 2.175 229 M HA -0.098 4.382 4.480 0.000 0.000 0.264 229 M C 2.039 178.367 176.300 0.048 0.000 1.063 229 M CA 1.668 57.042 55.300 0.122 0.000 1.119 229 M CB -0.829 31.899 32.600 0.214 0.000 1.377 229 M HN 0.377 nan 8.290 nan 0.000 0.415 230 H N -0.969 118.096 119.070 -0.007 0.000 2.387 230 H HA -0.060 4.496 4.556 0.000 0.000 0.299 230 H C 1.970 177.266 175.328 -0.054 0.000 1.090 230 H CA 2.041 58.081 56.048 -0.013 0.000 1.332 230 H CB -0.836 28.930 29.762 0.007 0.000 1.386 230 H HN 0.352 nan 8.280 nan 0.000 0.516 231 T N 0.832 115.353 114.554 -0.055 0.000 2.777 231 T HA -0.111 4.239 4.350 0.000 0.000 0.266 231 T C 1.728 176.210 174.700 -0.362 0.000 1.040 231 T CA 0.877 62.759 62.100 -0.364 0.000 1.141 231 T CB -0.308 68.145 68.868 -0.691 0.000 0.868 231 T HN 0.133 nan 8.240 nan 0.000 0.444 232 F N 1.706 121.572 119.950 -0.140 0.000 2.293 232 F HA 0.060 4.588 4.527 0.000 0.000 0.300 232 F C 2.306 178.078 175.800 -0.047 0.000 1.086 232 F CA 0.263 58.203 58.000 -0.099 0.000 1.375 232 F CB -0.620 38.361 39.000 -0.031 0.000 1.045 232 F HN 0.292 nan 8.300 nan 0.000 0.516 233 E N -0.228 120.071 120.200 0.165 0.000 2.112 233 E HA -0.145 4.205 4.350 0.000 0.000 0.190 233 E C 2.034 178.689 176.600 0.092 0.000 0.979 233 E CA 0.895 57.372 56.400 0.128 0.000 0.814 233 E CB -0.132 29.656 29.700 0.148 0.000 0.762 233 E HN 0.453 nan 8.360 nan 0.000 0.460 234 E N 0.737 120.978 120.200 0.068 0.000 2.023 234 E HA -0.131 4.219 4.350 0.000 0.000 0.196 234 E C 0.499 177.156 176.600 0.094 0.000 1.003 234 E CA 0.645 57.100 56.400 0.091 0.000 0.809 234 E CB -0.051 29.733 29.700 0.140 0.000 0.755 234 E HN 0.194 nan 8.360 nan 0.000 0.449 235 I N 1.415 122.006 120.570 0.035 0.000 2.634 235 I HA 0.040 4.210 4.170 0.000 0.000 0.284 235 I C 0.944 177.112 176.117 0.085 0.000 1.124 235 I CA -0.390 60.956 61.300 0.077 0.000 1.417 235 I CB 0.646 38.671 38.000 0.041 0.000 1.396 235 I HN -0.005 nan 8.210 nan 0.000 0.571 236 G N 3.724 112.574 108.800 0.083 0.000 2.365 236 G HA2 0.348 4.308 3.960 0.000 0.000 0.249 236 G HA3 0.348 4.308 3.960 0.000 0.000 0.249 236 G C 0.891 175.821 174.900 0.051 0.000 1.288 236 G CA 0.144 45.282 45.100 0.064 0.000 0.887 236 G HN 0.710 nan 8.290 nan 0.000 0.524 237 I N 2.266 122.860 120.570 0.039 0.000 2.162 237 I HA 0.154 4.324 4.170 0.000 0.000 0.238 237 I C 1.654 177.771 176.117 0.001 0.000 1.076 237 I CA 1.759 63.065 61.300 0.010 0.000 1.353 237 I CB -1.527 36.477 38.000 0.008 0.000 1.063 237 I HN 0.959 nan 8.210 nan 0.000 0.408 238 R N -0.743 119.763 120.500 0.009 0.000 3.460 238 R HA -0.167 4.173 4.340 0.000 0.000 0.622 238 R C -0.295 176.003 176.300 -0.004 0.000 0.241 238 R CA 1.417 57.521 56.100 0.007 0.000 1.913 238 R CB -0.763 29.546 30.300 0.014 0.000 0.884 238 R HN 0.809 nan 8.270 nan 0.000 0.616 239 K N -0.063 120.336 120.400 -0.001 0.000 2.556 239 K HA 0.441 4.761 4.320 0.000 0.000 0.274 239 K C 0.031 176.631 176.600 -0.001 0.000 0.966 239 K CA 0.137 56.421 56.287 -0.005 0.000 0.865 239 K CB 2.046 34.542 32.500 -0.007 0.000 1.444 239 K HN 0.864 nan 8.250 nan 0.000 0.433 240 D N -1.486 118.912 120.400 -0.002 0.000 2.466 240 D HA -0.234 4.406 4.640 0.000 0.000 0.184 240 D C 0.382 176.685 176.300 0.005 0.000 1.519 240 D CA 1.581 55.582 54.000 0.001 0.000 1.769 240 D CB -1.631 39.170 40.800 0.003 0.000 1.391 240 D HN 0.885 nan 8.370 nan 0.000 0.515 241 E N 0.384 120.588 120.200 0.008 0.000 2.608 241 E HA 0.577 4.927 4.350 0.000 0.000 0.259 241 E C 0.857 177.464 176.600 0.012 0.000 0.951 241 E CA 1.139 57.547 56.400 0.013 0.000 0.945 241 E CB -0.694 29.017 29.700 0.017 0.000 0.916 241 E HN 2.256 nan 8.360 nan 0.000 0.477 242 S N -0.070 115.639 115.700 0.015 0.000 2.576 242 S HA 0.500 4.970 4.470 0.000 0.000 0.272 242 S C 2.020 176.632 174.600 0.019 0.000 1.352 242 S CA 0.181 58.390 58.200 0.015 0.000 1.021 242 S CB 0.118 63.328 63.200 0.015 0.000 0.887 242 S HN 2.075 nan 8.310 nan 0.000 0.542 243 L N 0.564 121.799 121.223 0.020 0.000 2.351 243 L HA 0.082 4.422 4.340 0.000 0.000 0.220 243 L C 2.324 179.214 176.870 0.033 0.000 1.127 243 L CA 3.141 57.996 54.840 0.026 0.000 0.786 243 L CB -2.510 39.565 42.059 0.026 0.000 0.914 243 L HN 1.008 nan 8.230 nan 0.000 0.443 244 D N -0.625 119.793 120.400 0.030 0.000 2.097 244 D HA -0.034 4.606 4.640 0.000 0.000 0.197 244 D C 2.268 178.591 176.300 0.039 0.000 0.984 244 D CA 2.836 56.855 54.000 0.033 0.000 0.826 244 D CB -0.514 40.302 40.800 0.027 0.000 0.973 244 D HN 0.840 nan 8.370 nan 0.000 0.460 245 E N 0.380 120.601 120.200 0.036 0.000 2.021 245 E HA 0.058 4.408 4.350 0.000 0.000 0.200 245 E C 2.652 179.283 176.600 0.052 0.000 1.015 245 E CA 2.414 58.838 56.400 0.041 0.000 0.824 245 E CB -1.262 nan 29.700 nan 0.000 0.762 245 E HN 0.981 nan 8.360 nan 0.000 0.454 246 A N 1.017 123.865 122.820 0.047 0.000 1.849 246 A HA 0.114 4.434 4.320 0.000 0.000 0.217 246 A C 2.879 180.510 177.584 0.078 0.000 1.202 246 A CA 3.431 55.502 52.037 0.057 0.000 0.629 246 A CB -1.103 17.922 19.000 0.041 0.000 0.834 246 A HN 1.225 nan 8.150 nan 0.000 0.447 247 A N -1.495 121.368 122.820 0.071 0.000 1.898 247 A HA 0.099 4.419 4.320 0.000 0.000 0.216 247 A C 2.469 180.100 177.584 0.078 0.000 1.181 247 A CA 2.766 54.850 52.037 0.077 0.000 0.620 247 A CB -1.621 17.417 19.000 0.063 0.000 0.819 247 A HN 0.775 nan 8.150 nan 0.000 0.442 248 T N -0.693 113.902 114.554 0.067 0.000 2.777 248 T HA -0.132 4.218 4.350 0.000 0.000 0.266 248 T C 2.158 176.909 174.700 0.085 0.000 1.040 248 T CA 1.481 63.620 62.100 0.065 0.000 1.141 248 T CB -0.285 68.614 68.868 0.052 0.000 0.868 248 T HN 0.446 nan 8.240 nan 0.000 0.444 249 R N 0.626 121.184 120.500 0.096 0.000 2.090 249 R HA 0.051 4.391 4.340 0.000 0.000 0.228 249 R C 2.910 179.316 176.300 0.178 0.000 1.110 249 R CA 1.218 57.394 56.100 0.125 0.000 0.973 249 R CB -0.201 30.167 30.300 0.112 0.000 0.869 249 R HN 0.336 nan 8.270 nan 0.000 0.440 250 S N 1.028 116.828 115.700 0.166 0.000 2.345 250 S HA -0.147 4.323 4.470 0.000 0.000 0.220 250 S C 1.823 176.558 174.600 0.224 0.000 1.031 250 S CA 1.239 59.564 58.200 0.207 0.000 0.996 250 S CB -0.053 63.260 63.200 0.187 0.000 0.882 250 S HN 0.276 nan 8.310 nan 0.000 0.445 251 K N 1.240 121.729 120.400 0.149 0.000 2.057 251 K HA -0.068 4.252 4.320 0.000 0.000 0.207 251 K C 2.141 178.811 176.600 0.116 0.000 1.049 251 K CA 1.196 57.549 56.287 0.110 0.000 0.931 251 K CB -0.347 32.193 32.500 0.067 0.000 0.714 251 K HN 0.285 nan 8.250 nan 0.000 0.440 252 A N 0.520 123.416 122.820 0.126 0.000 1.902 252 A HA -0.204 4.116 4.320 0.000 0.000 0.217 252 A C 1.952 179.613 177.584 0.129 0.000 1.181 252 A CA 1.532 53.631 52.037 0.104 0.000 0.623 252 A CB -1.100 17.962 19.000 0.102 0.000 0.818 252 A HN 0.749 nan 8.150 nan 0.000 0.443 253 W N -0.088 121.230 121.300 0.030 0.000 2.381 253 W HA -0.163 4.497 4.660 0.000 0.000 0.301 253 W C 2.249 178.772 176.519 0.007 0.000 1.205 253 W CA 1.989 59.352 57.345 0.030 0.000 1.285 253 W CB -0.104 29.389 29.460 0.055 0.000 1.133 253 W HN 0.339 nan 8.180 nan 0.000 0.521 254 M N -0.011 119.796 119.600 0.346 0.000 2.086 254 M HA -0.201 4.279 4.480 0.000 0.000 0.261 254 M C 1.760 178.005 176.300 -0.092 0.000 1.067 254 M CA 1.977 57.359 55.300 0.137 0.000 1.116 254 M CB -0.744 31.955 32.600 0.166 0.000 1.348 254 M HN -0.045 nan 8.290 nan 0.000 0.407 255 V N 1.397 121.284 119.914 -0.045 0.000 2.332 255 V HA -0.318 3.803 4.120 0.000 0.000 0.248 255 V C 1.755 177.772 176.094 -0.129 0.000 1.055 255 V CA 2.270 64.528 62.300 -0.070 0.000 1.038 255 V CB -0.985 30.820 31.823 -0.030 0.000 0.651 255 V HN 0.490 nan 8.190 nan 0.000 0.450 256 D N 0.162 120.453 120.400 -0.180 0.000 2.178 256 D HA -0.056 4.584 4.640 0.000 0.000 0.202 256 D C 2.154 178.265 176.300 -0.315 0.000 0.974 256 D CA 1.480 55.345 54.000 -0.224 0.000 0.841 256 D CB -0.307 40.355 40.800 -0.229 0.000 0.953 256 D HN 0.468 nan 8.370 nan 0.000 0.478 257 A N 0.433 122.959 122.820 -0.490 0.000 1.897 257 A HA -0.064 4.256 4.320 0.000 0.000 0.215 257 A C 2.084 179.508 177.584 -0.267 0.000 1.181 257 A CA 0.672 52.407 52.037 -0.503 0.000 0.620 257 A CB -0.593 17.892 19.000 -0.858 0.000 0.821 257 A HN 0.113 nan 8.150 nan 0.000 0.443 258 L N -0.205 120.892 121.223 -0.210 0.000 2.046 258 L HA -0.102 4.238 4.340 0.000 0.000 0.208 258 L C 2.877 179.686 176.870 -0.102 0.000 1.077 258 L CA 1.893 56.657 54.840 -0.126 0.000 0.747 258 L CB -0.789 41.209 42.059 -0.101 0.000 0.896 258 L HN 0.392 nan 8.230 nan 0.000 0.432 259 A N -1.671 121.085 122.820 -0.107 0.000 2.067 259 A HA -0.173 4.147 4.320 0.000 0.000 0.219 259 A C 1.968 179.504 177.584 -0.080 0.000 1.158 259 A CA 1.009 52.997 52.037 -0.082 0.000 0.661 259 A CB -0.381 18.573 19.000 -0.077 0.000 0.801 259 A HN 0.571 nan 8.150 nan 0.000 0.452 260 Q N -0.562 119.177 119.800 -0.102 0.000 2.280 260 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 260 Q C -0.393 175.564 176.000 -0.072 0.000 0.903 260 Q CA -0.217 55.532 55.803 -0.089 0.000 0.948 260 Q CB 0.321 28.992 28.738 -0.111 0.000 1.058 260 Q HN 0.408 nan 8.270 nan 0.000 0.493 261 K N -0.296 120.063 120.400 -0.067 0.000 3.160 261 K HA -0.182 4.138 4.320 0.000 0.000 0.280 261 K C -0.710 175.863 176.600 -0.044 0.000 1.154 261 K CA 0.987 57.245 56.287 -0.049 0.000 0.822 261 K CB -2.045 30.434 32.500 -0.035 0.000 1.239 261 K HN 0.309 nan 8.250 nan 0.000 0.489 262 K N 1.061 121.421 120.400 -0.066 0.000 2.098 262 K HA 0.323 4.643 4.320 0.000 0.000 0.261 262 K C 0.365 176.950 176.600 -0.024 0.000 0.987 262 K CA -0.596 55.661 56.287 -0.050 0.000 0.916 262 K CB 1.153 33.597 32.500 -0.094 0.000 1.039 262 K HN -0.000 nan 8.250 nan 0.000 0.455 263 K N 1.204 121.618 120.400 0.023 0.000 2.143 263 K HA 0.270 4.590 4.320 0.000 0.000 0.272 263 K C -0.807 175.864 176.600 0.118 0.000 1.001 263 K CA -0.628 55.694 56.287 0.059 0.000 0.915 263 K CB 1.528 34.072 32.500 0.073 0.000 1.047 263 K HN 0.208 nan 8.250 nan 0.000 0.458 264 V N 4.674 124.674 119.914 0.144 0.000 2.364 264 V HA 0.164 4.284 4.120 0.000 0.000 0.272 264 V C 0.068 176.348 176.094 0.309 0.000 1.036 264 V CA -0.711 61.744 62.300 0.260 0.000 0.880 264 V CB 0.952 32.883 31.823 0.182 0.000 0.991 264 V HN 0.745 nan 8.190 nan 0.000 0.460 265 M N 3.652 123.424 119.600 0.286 0.000 2.245 265 M HA 0.474 4.954 4.480 0.000 0.000 0.344 265 M C 1.209 177.656 176.300 0.246 0.000 1.170 265 M CA 1.625 57.068 55.300 0.240 0.000 1.135 265 M CB 0.490 33.203 32.600 0.190 0.000 1.574 265 M HN 0.964 nan 8.290 nan 0.000 0.452 266 G N 1.655 110.543 108.800 0.146 0.000 2.159 266 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 266 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 266 G C -0.383 174.230 174.900 -0.478 0.000 0.986 266 G CA -0.615 44.453 45.100 -0.053 0.000 0.651 266 G HN 0.549 nan 8.290 nan 0.000 0.523 267 F N 0.291 120.244 119.950 0.005 0.000 2.556 267 F HA 0.657 5.184 4.527 0.000 0.000 0.314 267 F C 0.733 176.563 175.800 0.049 0.000 1.106 267 F CA 0.082 58.064 58.000 -0.030 0.000 0.911 267 F CB 2.288 41.229 39.000 -0.098 0.000 1.190 267 F HN 1.073 nan 8.300 nan 0.000 0.448 268 G N 1.652 110.590 108.800 0.231 0.000 2.690 268 G HA2 0.183 4.143 3.960 0.000 0.000 0.686 268 G HA3 0.183 4.143 3.960 0.000 0.000 0.686 268 G C -1.990 173.069 174.900 0.265 0.000 1.277 268 G CA -0.898 44.330 45.100 0.214 0.000 0.799 268 G HN 1.142 nan 8.290 nan 0.000 0.613 269 H N -0.658 118.500 119.070 0.148 0.000 3.094 269 H HA 0.612 5.168 4.556 0.000 0.000 0.346 269 H C 1.053 176.444 175.328 0.104 0.000 1.238 269 H CA 0.007 56.152 56.048 0.162 0.000 1.209 269 H CB 1.388 31.307 29.762 0.261 0.000 1.911 269 H HN 0.659 nan 8.280 nan 0.000 0.540 270 R N 2.254 122.687 120.500 -0.112 0.000 2.096 270 R HA -0.035 4.305 4.340 0.000 0.000 0.235 270 R C 0.347 176.704 176.300 0.095 0.000 1.127 270 R CA 2.410 58.501 56.100 -0.016 0.000 0.968 270 R CB -0.576 29.659 30.300 -0.108 0.000 0.861 270 R HN 0.434 nan 8.270 nan 0.000 0.440 271 V N -0.995 119.085 119.914 0.277 0.000 2.490 271 V HA 0.095 4.215 4.120 0.000 0.000 0.238 271 V C 0.259 176.381 176.094 0.048 0.000 1.056 271 V CA 0.267 62.613 62.300 0.077 0.000 1.075 271 V CB -0.545 31.198 31.823 -0.132 0.000 0.746 271 V HN 0.050 nan 8.190 nan 0.000 0.479 272 Y N 2.393 122.793 120.300 0.167 0.000 2.677 272 Y HA 0.158 4.708 4.550 0.000 0.000 0.335 272 Y C 1.306 177.255 175.900 0.083 0.000 1.162 272 Y CA -0.201 57.911 58.100 0.019 0.000 1.483 272 Y CB 0.185 38.554 38.460 -0.153 0.000 1.209 272 Y HN 0.076 nan 8.280 nan 0.000 0.528 273 K N 1.596 122.124 120.400 0.213 0.000 2.355 273 K HA 0.165 4.485 4.320 0.000 0.000 0.198 273 K C 0.086 176.751 176.600 0.108 0.000 1.039 273 K CA 0.281 56.653 56.287 0.141 0.000 1.075 273 K CB 0.518 33.076 32.500 0.097 0.000 0.870 273 K HN 0.595 nan 8.250 nan 0.000 0.540 274 N N 0.489 119.252 118.700 0.105 0.000 2.197 274 N HA 0.150 4.891 4.740 0.000 0.000 0.228 274 N C -0.039 175.479 175.510 0.012 0.000 1.212 274 N CA 0.355 53.438 53.050 0.054 0.000 0.883 274 N CB 1.908 40.421 38.487 0.043 0.000 1.107 274 N HN 0.183 nan 8.380 nan 0.000 0.519 275 G N 0.622 109.422 108.800 -0.001 0.000 2.528 275 G HA2 -0.130 3.830 3.960 0.000 0.000 0.681 275 G HA3 -0.130 3.830 3.960 0.000 0.000 0.681 275 G C -1.851 172.846 174.900 -0.338 0.000 1.340 275 G CA -0.914 44.124 45.100 -0.102 0.000 0.855 275 G HN 0.006 nan 8.290 nan 0.000 0.649 276 D N 0.594 120.742 120.400 -0.421 0.000 2.308 276 D HA 0.421 5.062 4.640 0.000 0.000 0.251 276 D C 1.950 177.820 176.300 -0.716 0.000 1.127 276 D CA 0.410 53.914 54.000 -0.826 0.000 0.876 276 D CB 1.519 42.079 40.800 -0.401 0.000 1.176 276 D HN 0.600 nan 8.370 nan 0.000 0.446 277 S N 3.848 118.970 115.700 -0.963 0.000 2.442 277 S HA -0.148 4.323 4.470 0.000 0.000 0.236 277 S C 1.438 175.860 174.600 -0.296 0.000 1.007 277 S CA 0.740 58.672 58.200 -0.448 0.000 0.965 277 S CB 0.043 63.101 63.200 -0.238 0.000 0.773 277 S HN 0.538 nan 8.310 nan 0.000 0.504 278 R N 0.087 120.397 120.500 -0.316 0.000 2.290 278 R HA 0.347 4.687 4.340 0.000 0.000 0.197 278 R C 1.890 178.041 176.300 -0.249 0.000 0.913 278 R CA 0.353 56.294 56.100 -0.266 0.000 1.040 278 R CB -0.244 29.884 30.300 -0.287 0.000 0.992 278 R HN 0.251 nan 8.270 nan 0.000 0.500 279 V N 2.030 121.804 119.914 -0.232 0.000 2.255 279 V HA -0.164 3.956 4.120 0.000 0.000 0.247 279 V C -0.846 175.173 176.094 -0.126 0.000 1.051 279 V CA 1.961 64.164 62.300 -0.162 0.000 1.018 279 V CB -0.810 30.939 31.823 -0.124 0.000 0.641 279 V HN 0.171 nan 8.190 nan 0.000 0.445 280 P HA -0.121 nan 4.420 nan 0.000 0.216 280 P C 1.764 178.997 177.300 -0.111 0.000 1.150 280 P CA 1.765 64.808 63.100 -0.096 0.000 0.837 280 P CB -0.172 31.472 31.700 -0.093 0.000 0.786 281 T N -1.190 113.280 114.554 -0.139 0.000 2.770 281 T HA -0.122 4.228 4.350 0.000 0.000 0.263 281 T C 1.736 176.334 174.700 -0.170 0.000 1.039 281 T CA 1.293 63.305 62.100 -0.147 0.000 1.142 281 T CB -0.655 68.116 68.868 -0.161 0.000 0.868 281 T HN 0.012 nan 8.240 nan 0.000 0.435 282 M N 1.306 120.781 119.600 -0.208 0.000 2.229 282 M HA 0.075 4.555 4.480 0.000 0.000 0.264 282 M C 1.925 178.101 176.300 -0.206 0.000 1.063 282 M CA 1.421 56.571 55.300 -0.249 0.000 1.114 282 M CB -0.254 32.157 32.600 -0.316 0.000 1.387 282 M HN -0.066 nan 8.290 nan 0.000 0.420 283 K N -0.841 119.467 120.400 -0.153 0.000 2.148 283 K HA -0.021 4.299 4.320 0.000 0.000 0.204 283 K C 2.086 178.594 176.600 -0.153 0.000 1.050 283 K CA 1.766 57.967 56.287 -0.143 0.000 0.942 283 K CB -0.751 31.712 32.500 -0.062 0.000 0.724 283 K HN 0.337 nan 8.250 nan 0.000 0.446 284 S N -0.679 114.944 115.700 -0.127 0.000 2.383 284 S HA -0.006 4.464 4.470 0.000 0.000 0.227 284 S C 1.861 176.392 174.600 -0.114 0.000 1.026 284 S CA 1.100 59.235 58.200 -0.108 0.000 0.981 284 S CB -0.377 62.767 63.200 -0.093 0.000 0.818 284 S HN 0.452 nan 8.310 nan 0.000 0.472 285 A N 1.245 123.983 122.820 -0.136 0.000 1.897 285 A HA 0.072 4.392 4.320 0.000 0.000 0.215 285 A C 2.086 179.589 177.584 -0.135 0.000 1.181 285 A CA 1.423 53.382 52.037 -0.129 0.000 0.620 285 A CB -0.810 18.095 19.000 -0.158 0.000 0.821 285 A HN 0.554 nan 8.150 nan 0.000 0.443 286 L N 0.202 121.314 121.223 -0.184 0.000 2.042 286 L HA -0.179 4.161 4.340 0.000 0.000 0.210 286 L C 1.563 178.330 176.870 -0.171 0.000 1.076 286 L CA 2.582 57.295 54.840 -0.211 0.000 0.749 286 L CB -0.671 41.194 42.059 -0.323 0.000 0.893 286 L HN 0.317 nan 8.230 nan 0.000 0.432 287 D N -0.007 120.295 120.400 -0.164 0.000 2.117 287 D HA -0.142 4.498 4.640 0.000 0.000 0.197 287 D C 2.222 178.479 176.300 -0.071 0.000 0.987 287 D CA 1.517 55.443 54.000 -0.124 0.000 0.829 287 D CB -0.226 40.508 40.800 -0.110 0.000 0.961 287 D HN 0.522 nan 8.370 nan 0.000 0.460 288 A N 0.279 123.062 122.820 -0.062 0.000 1.933 288 A HA -0.165 4.155 4.320 0.000 0.000 0.218 288 A C 2.138 179.728 177.584 0.009 0.000 1.175 288 A CA 1.421 53.438 52.037 -0.033 0.000 0.628 288 A CB -0.407 18.566 19.000 -0.045 0.000 0.814 288 A HN 0.118 nan 8.150 nan 0.000 0.444 289 M N -0.501 119.110 119.600 0.020 0.000 2.254 289 M HA 0.057 4.537 4.480 0.000 0.000 0.265 289 M C 1.696 178.110 176.300 0.191 0.000 1.066 289 M CA 0.902 56.287 55.300 0.141 0.000 1.123 289 M CB -0.227 32.464 32.600 0.152 0.000 1.388 289 M HN 0.327 nan 8.290 nan 0.000 0.425 290 I N -0.167 120.433 120.570 0.051 0.000 2.179 290 I HA -0.312 3.858 4.170 0.000 0.000 0.242 290 I C 2.250 178.389 176.117 0.036 0.000 1.088 290 I CA 1.526 62.837 61.300 0.019 0.000 1.357 290 I CB -1.241 36.720 38.000 -0.065 0.000 1.051 290 I HN 0.382 nan 8.210 nan 0.000 0.409 291 K N -0.017 120.393 120.400 0.017 0.000 2.025 291 K HA -0.237 4.083 4.320 0.000 0.000 0.207 291 K C 2.448 179.043 176.600 -0.008 0.000 1.049 291 K CA 1.263 57.550 56.287 -0.001 0.000 0.933 291 K CB -0.331 32.163 32.500 -0.010 0.000 0.714 291 K HN 0.333 nan 8.250 nan 0.000 0.438 292 H N -0.520 118.496 119.070 -0.090 0.000 2.290 292 H HA -0.177 4.380 4.556 0.000 0.000 0.298 292 H C 1.133 176.309 175.328 -0.254 0.000 1.087 292 H CA 2.083 58.005 56.048 -0.210 0.000 1.291 292 H CB -0.042 29.522 29.762 -0.330 0.000 1.369 292 H HN 0.294 nan 8.280 nan 0.000 0.492 293 Y N 0.694 120.973 120.300 -0.035 0.000 2.490 293 Y HA 0.066 4.616 4.550 0.000 0.000 0.281 293 Y C 0.364 176.209 175.900 -0.091 0.000 1.174 293 Y CA 0.570 58.620 58.100 -0.083 0.000 1.295 293 Y CB 0.022 38.488 38.460 0.009 0.000 1.062 293 Y HN 0.245 nan 8.280 nan 0.000 0.522 294 D N 1.388 121.804 120.400 0.026 0.000 2.812 294 D HA -0.236 4.404 4.640 0.000 0.000 0.237 294 D C -0.524 175.784 176.300 0.014 0.000 1.162 294 D CA 0.518 54.516 54.000 -0.004 0.000 0.740 294 D CB -0.635 40.143 40.800 -0.037 0.000 1.000 294 D HN 0.424 nan 8.370 nan 0.000 0.416 295 R N 1.318 121.829 120.500 0.019 0.000 2.644 295 R HA 0.195 4.536 4.340 0.000 0.000 0.271 295 R C -1.718 174.562 176.300 -0.034 0.000 1.687 295 R CA -1.078 55.019 56.100 -0.006 0.000 1.655 295 R CB 1.220 31.517 30.300 -0.005 0.000 1.285 295 R HN 0.149 nan 8.270 nan 0.000 0.643 296 P HA -0.121 nan 4.420 nan 0.000 0.226 296 P C 1.217 178.485 177.300 -0.053 0.000 1.153 296 P CA 1.149 64.221 63.100 -0.046 0.000 0.777 296 P CB 0.454 32.134 31.700 -0.033 0.000 0.794 297 E N 0.791 120.961 120.200 -0.049 0.000 2.118 297 E HA -0.202 4.149 4.350 0.000 0.000 0.195 297 E C 1.949 178.499 176.600 -0.084 0.000 0.992 297 E CA 1.646 58.015 56.400 -0.052 0.000 0.804 297 E CB -1.290 28.385 29.700 -0.042 0.000 0.741 297 E HN 0.134 nan 8.360 nan 0.000 0.458 298 M N 0.001 119.531 119.600 -0.116 0.000 2.082 298 M HA -0.088 4.393 4.480 0.000 0.000 0.258 298 M C 2.642 178.824 176.300 -0.196 0.000 1.069 298 M CA 1.342 56.527 55.300 -0.191 0.000 1.102 298 M CB -1.044 31.436 32.600 -0.200 0.000 1.336 298 M HN 0.354 nan 8.290 nan 0.000 0.404 299 L N -0.434 120.707 121.223 -0.136 0.000 2.187 299 L HA -0.150 4.190 4.340 0.000 0.000 0.213 299 L C 2.700 179.580 176.870 0.017 0.000 1.100 299 L CA 1.113 55.914 54.840 -0.065 0.000 0.765 299 L CB -1.416 40.602 42.059 -0.068 0.000 0.904 299 L HN 0.408 nan 8.230 nan 0.000 0.437 300 G N 0.321 109.111 108.800 -0.017 0.000 2.480 300 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 300 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 300 G C 1.486 176.408 174.900 0.037 0.000 1.200 300 G CA 0.662 45.770 45.100 0.014 0.000 0.782 300 G HN 0.137 nan 8.290 nan 0.000 0.554 301 L N -0.833 120.374 121.223 -0.026 0.000 2.056 301 L HA 0.089 4.429 4.340 0.000 0.000 0.207 301 L C 2.459 179.386 176.870 0.095 0.000 1.078 301 L CA 1.122 55.963 54.840 0.001 0.000 0.749 301 L CB -0.994 40.969 42.059 -0.159 0.000 0.901 301 L HN 0.380 nan 8.230 nan 0.000 0.433 302 Y N 0.539 120.719 120.300 -0.200 0.000 2.114 302 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 302 Y C 2.470 178.531 175.900 0.268 0.000 1.143 302 Y CA 1.971 60.078 58.100 0.012 0.000 1.135 302 Y CB -0.190 38.140 38.460 -0.217 0.000 0.980 302 Y HN 0.283 nan 8.280 nan 0.000 0.499 303 N N 0.036 118.963 118.700 0.378 0.000 2.142 303 N HA -0.121 4.619 4.740 0.000 0.000 0.186 303 N C 2.061 177.688 175.510 0.196 0.000 1.023 303 N CA 1.420 54.643 53.050 0.288 0.000 0.852 303 N CB -1.138 37.470 38.487 0.201 0.000 0.998 303 N HN 0.547 nan 8.380 nan 0.000 0.424 304 G N 1.278 110.180 108.800 0.170 0.000 2.418 304 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 304 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 304 G C 1.570 176.555 174.900 0.142 0.000 1.158 304 G CA 0.550 45.732 45.100 0.137 0.000 0.771 304 G HN 0.254 nan 8.290 nan 0.000 0.545 305 L N 1.415 122.765 121.223 0.212 0.000 2.056 305 L HA 0.016 4.356 4.340 0.000 0.000 0.207 305 L C 2.923 179.817 176.870 0.040 0.000 1.078 305 L CA 2.524 57.470 54.840 0.177 0.000 0.749 305 L CB -0.693 41.566 42.059 0.334 0.000 0.901 305 L HN 0.617 nan 8.230 nan 0.000 0.433 306 E N -0.606 119.682 120.200 0.147 0.000 2.106 306 E HA -0.167 4.183 4.350 0.000 0.000 0.192 306 E C 1.989 178.608 176.600 0.031 0.000 0.984 306 E CA 1.080 57.543 56.400 0.105 0.000 0.806 306 E CB -0.581 29.216 29.700 0.162 0.000 0.750 306 E HN 0.464 nan 8.360 nan 0.000 0.458 307 A N 1.905 124.760 122.820 0.058 0.000 1.902 307 A HA -0.007 4.313 4.320 0.000 0.000 0.217 307 A C 2.535 180.116 177.584 -0.005 0.000 1.181 307 A CA 1.829 53.889 52.037 0.039 0.000 0.623 307 A CB -0.824 18.211 19.000 0.058 0.000 0.818 307 A HN 0.416 nan 8.150 nan 0.000 0.443 308 A N -1.263 121.546 122.820 -0.018 0.000 1.972 308 A HA -0.077 4.243 4.320 0.000 0.000 0.219 308 A C 2.160 179.678 177.584 -0.109 0.000 1.169 308 A CA 1.843 53.856 52.037 -0.040 0.000 0.635 308 A CB -0.423 18.572 19.000 -0.009 0.000 0.810 308 A HN 0.422 nan 8.150 nan 0.000 0.446 309 M N -0.997 118.470 119.600 -0.223 0.000 2.156 309 M HA -0.078 4.403 4.480 0.000 0.000 0.264 309 M C 2.020 178.213 176.300 -0.178 0.000 1.067 309 M CA 1.818 56.914 55.300 -0.340 0.000 1.131 309 M CB -1.054 31.034 32.600 -0.855 0.000 1.368 309 M HN 0.606 nan 8.290 nan 0.000 0.416 310 E N 0.560 120.699 120.200 -0.102 0.000 2.077 310 E HA -0.216 4.134 4.350 0.000 0.000 0.193 310 E C 1.883 178.466 176.600 -0.029 0.000 0.989 310 E CA 1.744 58.125 56.400 -0.032 0.000 0.800 310 E CB -0.070 29.633 29.700 0.005 0.000 0.746 310 E HN 0.523 nan 8.360 nan 0.000 0.452 311 E N -0.750 119.431 120.200 -0.031 0.000 2.051 311 E HA -0.186 4.165 4.350 0.000 0.000 0.192 311 E C 1.833 178.416 176.600 -0.028 0.000 0.991 311 E CA 1.171 57.559 56.400 -0.021 0.000 0.799 311 E CB -0.198 29.493 29.700 -0.014 0.000 0.748 311 E HN 0.333 nan 8.360 nan 0.000 0.449 312 A N 0.108 122.900 122.820 -0.046 0.000 1.935 312 A HA 0.008 4.328 4.320 0.000 0.000 0.214 312 A C 1.782 179.339 177.584 -0.045 0.000 1.178 312 A CA 0.856 52.866 52.037 -0.046 0.000 0.640 312 A CB 0.208 19.173 19.000 -0.058 0.000 0.825 312 A HN 0.011 nan 8.150 nan 0.000 0.447 313 K N -1.434 118.932 120.400 -0.055 0.000 2.477 313 K HA 0.177 4.498 4.320 0.000 0.000 0.208 313 K C -0.387 176.202 176.600 -0.019 0.000 1.117 313 K CA 0.195 56.458 56.287 -0.040 0.000 1.039 313 K CB 0.904 33.372 32.500 -0.054 0.000 0.937 313 K HN 0.376 nan 8.250 nan 0.000 0.570 314 Q N 0.349 120.139 119.800 -0.017 0.000 2.457 314 Q HA -0.167 4.173 4.340 0.000 0.000 0.283 314 Q C -0.644 175.371 176.000 0.025 0.000 1.234 314 Q CA 0.797 56.603 55.803 0.005 0.000 0.877 314 Q CB -1.907 26.837 28.738 0.010 0.000 1.250 314 Q HN 0.372 nan 8.270 nan 0.000 0.481 315 I N 0.289 120.874 120.570 0.024 0.000 2.362 315 I HA 0.291 4.461 4.170 0.000 0.000 0.289 315 I C 0.410 176.614 176.117 0.146 0.000 0.994 315 I CA -0.812 60.535 61.300 0.078 0.000 1.158 315 I CB 1.572 39.618 38.000 0.076 0.000 1.315 315 I HN -0.027 nan 8.210 nan 0.000 0.451 316 K N 7.063 127.556 120.400 0.156 0.000 2.087 316 K HA 0.445 4.765 4.320 0.000 0.000 0.255 316 K C -2.360 174.331 176.600 0.151 0.000 0.988 316 K CA -1.504 54.877 56.287 0.157 0.000 0.915 316 K CB 0.717 33.258 32.500 0.068 0.000 1.043 316 K HN 0.298 nan 8.250 nan 0.000 0.457 317 P HA -0.041 nan 4.420 nan 0.000 0.272 317 P C -1.246 175.926 177.300 -0.213 0.000 1.230 317 P CA -0.135 62.634 63.100 -0.552 0.000 0.788 317 P CB 0.538 31.818 31.700 -0.701 0.000 0.949 318 N N 1.191 119.781 118.700 -0.184 0.000 2.592 318 N HA 0.137 4.877 4.740 0.000 0.000 0.292 318 N C 1.006 176.497 175.510 -0.033 0.000 1.260 318 N CA -0.767 52.273 53.050 -0.016 0.000 0.910 318 N CB 0.634 39.219 38.487 0.163 0.000 1.257 318 N HN 0.094 nan 8.380 nan 0.000 0.569 319 L N 0.623 121.820 121.223 -0.043 0.000 2.089 319 L HA -0.211 4.129 4.340 0.000 0.000 0.213 319 L C 1.392 178.199 176.870 -0.105 0.000 1.079 319 L CA 1.971 56.723 54.840 -0.148 0.000 0.758 319 L CB -0.906 40.998 42.059 -0.259 0.000 0.891 319 L HN 0.551 nan 8.230 nan 0.000 0.433 320 D N -1.904 118.527 120.400 0.051 0.000 2.263 320 D HA -0.227 4.413 4.640 0.000 0.000 0.208 320 D C 1.878 178.229 176.300 0.085 0.000 0.971 320 D CA 1.089 55.163 54.000 0.124 0.000 0.867 320 D CB -0.181 40.749 40.800 0.216 0.000 0.929 320 D HN 0.465 nan 8.370 nan 0.000 0.492 321 Y N 2.118 122.354 120.300 -0.107 0.000 2.089 321 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 321 Y C -0.751 175.205 175.900 0.094 0.000 1.139 321 Y CA 1.441 59.462 58.100 -0.132 0.000 1.123 321 Y CB -1.135 37.067 38.460 -0.431 0.000 0.980 321 Y HN 0.029 nan 8.280 nan 0.000 0.493 322 P HA -0.021 nan 4.420 nan 0.000 0.225 322 P C 1.065 178.246 177.300 -0.198 0.000 1.156 322 P CA 1.807 64.907 63.100 -0.000 0.000 0.787 322 P CB -0.108 31.579 31.700 -0.023 0.000 0.802 323 A N 0.908 123.573 122.820 -0.258 0.000 1.898 323 A HA -0.010 4.310 4.320 0.000 0.000 0.216 323 A C 2.580 179.859 177.584 -0.507 0.000 1.181 323 A CA 1.924 53.671 52.037 -0.482 0.000 0.620 323 A CB -1.948 16.799 19.000 -0.423 0.000 0.819 323 A HN 0.254 nan 8.150 nan 0.000 0.442 324 G N 0.326 109.019 108.800 -0.177 0.000 2.514 324 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 324 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 324 G C -0.280 174.599 174.900 -0.034 0.000 1.198 324 G CA 1.407 46.499 45.100 -0.014 0.000 0.780 324 G HN 0.494 nan 8.290 nan 0.000 0.565 325 P HA -0.014 nan 4.420 nan 0.000 0.218 325 P C 1.994 179.230 177.300 -0.108 0.000 1.149 325 P CA 1.583 64.686 63.100 0.005 0.000 0.817 325 P CB -0.139 31.535 31.700 -0.044 0.000 0.785 326 T N -1.485 112.927 114.554 -0.237 0.000 2.674 326 T HA -0.170 4.180 4.350 0.000 0.000 0.265 326 T C 1.396 176.024 174.700 -0.121 0.000 1.039 326 T CA 1.395 63.351 62.100 -0.241 0.000 1.150 326 T CB -1.026 67.601 68.868 -0.403 0.000 0.864 326 T HN 0.038 nan 8.240 nan 0.000 0.427 327 Y N 2.106 122.241 120.300 -0.275 0.000 2.352 327 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 327 Y C 2.518 178.423 175.900 0.008 0.000 1.136 327 Y CA -0.296 57.650 58.100 -0.257 0.000 1.227 327 Y CB -0.893 36.962 38.460 -1.009 0.000 0.991 327 Y HN 0.311 nan 8.280 nan 0.000 0.545 328 N N 0.662 119.460 118.700 0.163 0.000 2.106 328 N HA -0.159 4.581 4.740 0.000 0.000 0.188 328 N C 1.766 177.317 175.510 0.068 0.000 1.029 328 N CA 1.126 54.373 53.050 0.328 0.000 0.848 328 N CB -0.285 38.389 38.487 0.311 0.000 1.007 328 N HN 0.345 nan 8.380 nan 0.000 0.423 329 L N 0.653 121.835 121.223 -0.069 0.000 2.131 329 L HA -0.091 4.250 4.340 0.000 0.000 0.210 329 L C 2.518 179.014 176.870 -0.623 0.000 1.092 329 L CA 0.884 55.513 54.840 -0.352 0.000 0.759 329 L CB -0.258 41.657 42.059 -0.241 0.000 0.903 329 L HN 0.246 nan 8.230 nan 0.000 0.435 330 M N -1.029 118.470 119.600 -0.168 0.000 2.557 330 M HA -0.005 4.476 4.480 0.000 0.000 0.259 330 M C 1.458 177.567 176.300 -0.317 0.000 1.086 330 M CA 1.152 56.407 55.300 -0.075 0.000 1.096 330 M CB -0.104 32.690 32.600 0.323 0.000 1.424 330 M HN 0.482 nan 8.290 nan 0.000 0.488 331 G N 0.003 108.690 108.800 -0.188 0.000 2.179 331 G HA2 -0.219 3.742 3.960 0.000 0.000 0.220 331 G HA3 -0.219 3.742 3.960 0.000 0.000 0.220 331 G C -0.069 174.940 174.900 0.182 0.000 0.990 331 G CA -0.672 44.323 45.100 -0.175 0.000 0.646 331 G HN 0.328 nan 8.290 nan 0.000 0.517 332 F N 2.063 122.257 119.950 0.407 0.000 2.418 332 F HA 0.435 4.963 4.527 0.000 0.000 0.341 332 F C 0.888 176.902 175.800 0.357 0.000 1.120 332 F CA -0.452 57.794 58.000 0.410 0.000 1.232 332 F CB 0.576 39.813 39.000 0.394 0.000 1.175 332 F HN -0.064 nan 8.300 nan 0.000 0.569 333 D N 1.148 121.775 120.400 0.379 0.000 2.345 333 D HA 0.046 4.686 4.640 0.000 0.000 0.247 333 D C 1.222 177.460 176.300 -0.104 0.000 1.108 333 D CA 0.169 54.245 54.000 0.126 0.000 0.894 333 D CB 1.246 42.075 40.800 0.049 0.000 1.203 333 D HN 0.561 nan 8.370 nan 0.000 0.430 334 T N 2.057 116.353 114.554 -0.429 0.000 2.737 334 T HA -0.204 4.146 4.350 0.000 0.000 0.269 334 T C 1.324 175.501 174.700 -0.871 0.000 1.040 334 T CA 1.393 62.792 62.100 -1.169 0.000 1.142 334 T CB -0.035 68.342 68.868 -0.819 0.000 0.861 334 T HN 0.434 nan 8.240 nan 0.000 0.456 335 E N 1.053 121.026 120.200 -0.378 0.000 2.333 335 E HA 0.009 4.359 4.350 0.000 0.000 0.198 335 E C 1.699 178.181 176.600 -0.197 0.000 1.007 335 E CA 0.655 56.895 56.400 -0.266 0.000 0.845 335 E CB -0.278 29.285 29.700 -0.227 0.000 0.766 335 E HN 0.420 nan 8.360 nan 0.000 0.507 336 M N -0.378 119.164 119.600 -0.097 0.000 2.495 336 M HA 0.130 4.610 4.480 0.000 0.000 0.237 336 M C 0.727 177.134 176.300 0.178 0.000 1.131 336 M CA 0.395 55.729 55.300 0.057 0.000 1.032 336 M CB -0.324 32.355 32.600 0.133 0.000 1.513 336 M HN 0.036 nan 8.290 nan 0.000 0.488 337 F N 1.395 121.314 119.950 -0.051 0.000 2.134 337 F HA -0.091 4.436 4.527 0.000 0.000 0.299 337 F C 2.489 178.291 175.800 0.003 0.000 1.097 337 F CA 1.167 59.145 58.000 -0.037 0.000 1.264 337 F CB -1.924 37.142 39.000 0.110 0.000 1.001 337 F HN 0.192 nan 8.300 nan 0.000 0.479 338 T N 0.477 115.187 114.554 0.259 0.000 2.821 338 T HA -0.070 4.281 4.350 0.000 0.000 0.267 338 T C -0.563 174.233 174.700 0.159 0.000 1.046 338 T CA 1.028 63.245 62.100 0.195 0.000 1.139 338 T CB -1.223 67.756 68.868 0.184 0.000 0.871 338 T HN 0.096 nan 8.240 nan 0.000 0.454 339 P HA 0.056 nan 4.420 nan 0.000 0.220 339 P C 1.353 178.832 177.300 0.299 0.000 1.148 339 P CA 0.753 64.026 63.100 0.288 0.000 0.803 339 P CB -0.190 31.655 31.700 0.242 0.000 0.782 340 L N -2.746 118.512 121.223 0.057 0.000 2.156 340 L HA -0.128 4.212 4.340 0.000 0.000 0.208 340 L C 2.274 179.105 176.870 -0.065 0.000 1.095 340 L CA 0.963 55.724 54.840 -0.132 0.000 0.770 340 L CB -0.740 40.868 42.059 -0.752 0.000 0.914 340 L HN -0.026 nan 8.230 nan 0.000 0.439 341 F N 0.973 120.740 119.950 -0.305 0.000 2.146 341 F HA -0.147 4.381 4.527 0.000 0.000 0.298 341 F C 2.239 177.797 175.800 -0.403 0.000 1.096 341 F CA 1.059 58.712 58.000 -0.580 0.000 1.275 341 F CB -0.335 38.249 39.000 -0.693 0.000 1.008 341 F HN -0.089 nan 8.300 nan 0.000 0.480 342 I N 0.190 120.748 120.570 -0.019 0.000 2.127 342 I HA -0.353 3.817 4.170 0.000 0.000 0.241 342 I C 2.711 178.688 176.117 -0.234 0.000 1.075 342 I CA 1.375 62.524 61.300 -0.252 0.000 1.334 342 I CB -1.118 36.789 38.000 -0.155 0.000 1.040 342 I HN 0.146 nan 8.210 nan 0.000 0.405 343 A N 0.807 123.712 122.820 0.143 0.000 1.940 343 A HA -0.305 4.015 4.320 0.000 0.000 0.221 343 A C 2.480 180.217 177.584 0.256 0.000 1.190 343 A CA 2.610 54.912 52.037 0.441 0.000 0.647 343 A CB -0.930 18.590 19.000 0.866 0.000 0.821 343 A HN 0.512 nan 8.150 nan 0.000 0.457 344 A N -1.068 121.786 122.820 0.056 0.000 1.874 344 A HA 0.027 4.347 4.320 0.000 0.000 0.214 344 A C 2.113 179.696 177.584 -0.001 0.000 1.189 344 A CA 1.666 53.666 52.037 -0.062 0.000 0.615 344 A CB -0.365 18.522 19.000 -0.188 0.000 0.830 344 A HN 0.399 nan 8.150 nan 0.000 0.443 345 R N 0.400 120.793 120.500 -0.178 0.000 2.293 345 R HA 0.081 4.421 4.340 0.000 0.000 0.219 345 R C 1.405 177.305 176.300 -0.667 0.000 1.091 345 R CA 0.826 56.634 56.100 -0.487 0.000 1.004 345 R CB -1.050 28.768 30.300 -0.804 0.000 0.865 345 R HN 0.606 nan 8.270 nan 0.000 0.469 346 I N 0.148 120.510 120.570 -0.347 0.000 2.264 346 I HA -0.342 3.828 4.170 0.000 0.000 0.248 346 I C 1.955 178.160 176.117 0.145 0.000 1.111 346 I CA 1.957 63.259 61.300 0.003 0.000 1.382 346 I CB -0.494 37.577 38.000 0.118 0.000 1.060 346 I HN 0.405 nan 8.210 nan 0.000 0.418 347 T N -1.465 113.096 114.554 0.011 0.000 2.674 347 T HA -0.131 4.219 4.350 0.000 0.000 0.265 347 T C 2.012 176.631 174.700 -0.135 0.000 1.039 347 T CA 1.277 63.235 62.100 -0.236 0.000 1.150 347 T CB -1.341 67.231 68.868 -0.493 0.000 0.864 347 T HN 0.416 nan 8.240 nan 0.000 0.427 348 G N 0.024 108.772 108.800 -0.086 0.000 2.402 348 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 348 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 348 G C 1.391 176.511 174.900 0.368 0.000 1.162 348 G CA 0.582 45.731 45.100 0.082 0.000 0.777 348 G HN 0.459 nan 8.290 nan 0.000 0.539 349 W N 1.880 123.283 121.300 0.172 0.000 2.333 349 W HA -0.135 4.525 4.660 0.000 0.000 0.316 349 W C 3.082 179.708 176.519 0.178 0.000 1.215 349 W CA 2.365 59.797 57.345 0.145 0.000 1.278 349 W CB -1.439 28.060 29.460 0.066 0.000 1.154 349 W HN 0.366 nan 8.180 nan 0.000 0.486 350 T N -1.973 112.856 114.554 0.459 0.000 2.867 350 T HA 0.030 4.380 4.350 0.000 0.000 0.268 350 T C 1.940 176.852 174.700 0.353 0.000 1.057 350 T CA 1.634 63.953 62.100 0.364 0.000 1.136 350 T CB -0.714 68.396 68.868 0.403 0.000 0.874 350 T HN 0.024 nan 8.240 nan 0.000 0.466 351 A N 1.441 124.500 122.820 0.398 0.000 1.930 351 A HA -0.109 4.212 4.320 0.000 0.000 0.217 351 A C 2.339 179.999 177.584 0.127 0.000 1.175 351 A CA 1.255 53.452 52.037 0.267 0.000 0.627 351 A CB -0.934 18.128 19.000 0.102 0.000 0.815 351 A HN 0.677 nan 8.150 nan 0.000 0.443 352 H N -0.707 118.473 119.070 0.182 0.000 2.395 352 H HA 0.018 4.575 4.556 0.000 0.000 0.299 352 H C 2.113 177.498 175.328 0.095 0.000 1.070 352 H CA 1.528 57.674 56.048 0.164 0.000 1.356 352 H CB -0.067 29.823 29.762 0.213 0.000 1.401 352 H HN 0.459 nan 8.280 nan 0.000 0.524 353 I N 0.634 121.325 120.570 0.201 0.000 2.179 353 I HA -0.309 3.861 4.170 0.000 0.000 0.242 353 I C 2.572 178.716 176.117 0.045 0.000 1.088 353 I CA 1.236 62.584 61.300 0.080 0.000 1.357 353 I CB -0.158 37.871 38.000 0.048 0.000 1.051 353 I HN 0.188 nan 8.210 nan 0.000 0.409 354 M N -0.349 119.283 119.600 0.053 0.000 2.175 354 M HA -0.222 4.258 4.480 0.000 0.000 0.264 354 M C 2.274 178.585 176.300 0.017 0.000 1.063 354 M CA 1.620 56.929 55.300 0.015 0.000 1.119 354 M CB -0.435 32.167 32.600 0.003 0.000 1.377 354 M HN 0.214 nan 8.290 nan 0.000 0.415 355 E N 0.318 120.538 120.200 0.034 0.000 2.077 355 E HA -0.278 4.072 4.350 0.000 0.000 0.193 355 E C 2.019 178.643 176.600 0.039 0.000 0.989 355 E CA 1.336 57.753 56.400 0.028 0.000 0.800 355 E CB 0.087 29.796 29.700 0.015 0.000 0.746 355 E HN 0.322 nan 8.360 nan 0.000 0.452 356 Q N 0.335 120.164 119.800 0.048 0.000 2.050 356 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 356 Q C 2.072 178.071 176.000 -0.001 0.000 0.980 356 Q CA 1.883 57.699 55.803 0.021 0.000 0.840 356 Q CB -0.309 28.423 28.738 -0.010 0.000 0.898 356 Q HN 0.225 nan 8.270 nan 0.000 0.424 357 V N 0.757 120.667 119.914 -0.006 0.000 2.392 357 V HA -0.261 3.859 4.120 0.000 0.000 0.249 357 V C 2.243 178.331 176.094 -0.010 0.000 1.059 357 V CA 1.784 64.075 62.300 -0.015 0.000 1.051 357 V CB -1.233 30.578 31.823 -0.021 0.000 0.658 357 V HN 0.520 nan 8.190 nan 0.000 0.455 358 A N -0.833 121.985 122.820 -0.003 0.000 2.066 358 A HA -0.109 4.211 4.320 0.000 0.000 0.218 358 A C 1.371 178.957 177.584 0.003 0.000 1.157 358 A CA 1.598 53.633 52.037 -0.002 0.000 0.670 358 A CB -0.132 18.867 19.000 -0.001 0.000 0.804 358 A HN 0.528 nan 8.150 nan 0.000 0.453 359 D N -0.588 119.817 120.400 0.009 0.000 2.735 359 D HA 0.111 4.751 4.640 0.000 0.000 0.291 359 D C -0.949 175.359 176.300 0.012 0.000 1.205 359 D CA -0.459 53.549 54.000 0.014 0.000 0.777 359 D CB -0.427 40.389 40.800 0.026 0.000 1.234 359 D HN 0.304 nan 8.370 nan 0.000 0.520 360 N N 0.810 119.510 118.700 0.000 0.000 2.513 360 N HA 0.631 5.372 4.740 0.000 0.000 0.274 360 N C -1.131 174.373 175.510 -0.009 0.000 1.189 360 N CA -0.100 52.944 53.050 -0.010 0.000 0.975 360 N CB 1.262 39.736 38.487 -0.020 0.000 1.157 360 N HN 0.267 nan 8.380 nan 0.000 0.465 361 A N 2.754 125.563 122.820 -0.018 0.000 2.512 361 A HA 0.267 4.588 4.320 0.000 0.000 0.294 361 A C -0.962 176.603 177.584 -0.032 0.000 1.054 361 A CA -0.692 51.335 52.037 -0.015 0.000 0.756 361 A CB 0.807 19.807 19.000 -0.001 0.000 1.293 361 A HN 0.633 nan 8.150 nan 0.000 0.395 362 L N 2.842 124.046 121.223 -0.033 0.000 2.525 362 L HA 0.330 4.670 4.340 0.000 0.000 0.278 362 L C -0.317 176.524 176.870 -0.049 0.000 1.218 362 L CA 0.712 55.524 54.840 -0.047 0.000 0.878 362 L CB -0.045 41.992 42.059 -0.036 0.000 1.127 362 L HN 0.510 nan 8.230 nan 0.000 0.492 363 I N 5.932 126.454 120.570 -0.080 0.000 2.291 363 I HA 0.364 4.535 4.170 0.000 0.000 0.290 363 I C -0.127 175.957 176.117 -0.055 0.000 1.050 363 I CA -0.362 60.892 61.300 -0.077 0.000 1.245 363 I CB 0.423 38.316 38.000 -0.179 0.000 1.405 363 I HN 0.624 nan 8.210 nan 0.000 0.478 364 R N 8.859 129.349 120.500 -0.017 0.000 2.810 364 R HA 0.430 4.770 4.340 0.000 0.000 0.280 364 R C -2.789 173.520 176.300 0.015 0.000 1.517 364 R CA -0.890 55.206 56.100 -0.007 0.000 1.063 364 R CB 0.776 31.067 30.300 -0.015 0.000 1.275 364 R HN 0.351 nan 8.270 nan 0.000 0.464 365 P HA 0.377 nan 4.420 nan 0.000 0.293 365 P C -0.732 176.590 177.300 0.037 0.000 1.304 365 P CA -0.610 62.516 63.100 0.044 0.000 0.767 365 P CB 1.021 32.758 31.700 0.063 0.000 1.247 366 L N -0.372 120.878 121.223 0.044 0.000 2.304 366 L HA 0.538 4.878 4.340 0.000 0.000 0.268 366 L C 0.616 177.514 176.870 0.045 0.000 1.010 366 L CA -0.732 54.132 54.840 0.039 0.000 0.813 366 L CB 1.663 43.745 42.059 0.038 0.000 1.315 366 L HN 0.577 nan 8.230 nan 0.000 0.445 367 S N -1.078 114.649 115.700 0.046 0.000 2.599 367 S HA 0.477 4.948 4.470 0.000 0.000 0.294 367 S C -0.996 173.642 174.600 0.064 0.000 1.094 367 S CA -0.841 57.391 58.200 0.054 0.000 0.931 367 S CB 2.205 65.441 63.200 0.061 0.000 1.093 367 S HN 0.639 nan 8.310 nan 0.000 0.488 368 E N 1.180 121.418 120.200 0.062 0.000 2.133 368 E HA 0.275 4.625 4.350 0.000 0.000 0.274 368 E C -1.535 175.131 176.600 0.109 0.000 0.930 368 E CA -0.747 55.696 56.400 0.072 0.000 0.770 368 E CB 0.717 30.437 29.700 0.033 0.000 1.104 368 E HN 0.672 nan 8.360 nan 0.000 0.403 369 Y N 4.985 125.283 120.300 -0.003 0.000 2.442 369 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 369 Y C 0.401 176.298 175.900 -0.005 0.000 1.129 369 Y CA 0.348 58.447 58.100 -0.003 0.000 1.365 369 Y CB 0.574 39.032 38.460 -0.003 0.000 1.233 369 Y HN 0.608 nan 8.280 nan 0.000 0.529 370 N N 2.647 121.010 118.700 -0.562 0.000 2.301 370 N HA 0.199 4.939 4.740 0.000 0.000 0.247 370 N C -0.028 175.107 175.510 -0.624 0.000 1.347 370 N CA 0.169 52.947 53.050 -0.453 0.000 0.844 370 N CB -0.080 38.283 38.487 -0.208 0.000 1.332 370 N HN 0.699 nan 8.380 nan 0.000 0.494 371 G N 0.710 108.720 108.800 -1.317 0.000 2.543 371 G HA2 0.546 4.506 3.960 0.000 0.000 0.267 371 G HA3 0.546 4.506 3.960 0.000 0.000 0.267 371 G C -2.506 172.173 174.900 -0.369 0.000 1.406 371 G CA -1.238 43.415 45.100 -0.745 0.000 1.048 371 G HN 0.095 nan 8.290 nan 0.000 0.548 372 P HA 0.402 nan 4.420 nan 0.000 0.265 372 P C 0.295 177.702 177.300 0.178 0.000 1.193 372 P CA 0.270 63.407 63.100 0.061 0.000 0.765 372 P CB 0.180 31.927 31.700 0.078 0.000 0.823 373 E N 2.366 122.635 120.200 0.116 0.000 2.408 373 E HA -0.021 4.329 4.350 0.000 0.000 0.259 373 E C 0.358 177.021 176.600 0.105 0.000 1.110 373 E CA -0.499 55.983 56.400 0.136 0.000 0.929 373 E CB -0.129 29.615 29.700 0.073 0.000 0.971 373 E HN 0.645 nan 8.360 nan 0.000 0.438 374 Q N 0.434 120.282 119.800 0.080 0.000 2.436 374 Q HA 0.017 4.357 4.340 0.000 0.000 0.326 374 Q C -0.498 175.520 176.000 0.030 0.000 1.079 374 Q CA 0.943 56.768 55.803 0.036 0.000 1.049 374 Q CB -0.015 28.730 28.738 0.012 0.000 1.047 374 Q HN 0.558 nan 8.270 nan 0.000 0.386 375 R N 2.740 123.254 120.500 0.024 0.000 2.807 375 R HA 0.417 4.757 4.340 0.000 0.000 0.276 375 R C -1.025 175.281 176.300 0.010 0.000 0.979 375 R CA -1.075 55.036 56.100 0.019 0.000 0.928 375 R CB 1.170 31.483 30.300 0.023 0.000 1.191 375 R HN 0.469 nan 8.270 nan 0.000 0.471 376 Q N 1.028 120.833 119.800 0.008 0.000 2.243 376 Q HA 0.267 4.607 4.340 0.000 0.000 0.252 376 Q C -0.301 175.701 176.000 0.004 0.000 0.909 376 Q CA -0.591 55.215 55.803 0.004 0.000 0.922 376 Q CB 1.963 30.703 28.738 0.003 0.000 1.215 376 Q HN 0.387 nan 8.270 nan 0.000 0.427 377 V N 4.839 124.754 119.914 0.002 0.000 2.521 377 V HA 0.086 4.206 4.120 0.000 0.000 0.286 377 V C -1.409 174.687 176.094 0.002 0.000 1.034 377 V CA -0.874 61.428 62.300 0.003 0.000 1.045 377 V CB -0.135 31.689 31.823 0.001 0.000 0.974 377 V HN 0.690 nan 8.190 nan 0.000 0.480 378 P HA 0.000 nan 4.420 nan 0.000 0.216 378 P CA 0.000 63.102 63.100 0.002 0.000 0.800 378 P CB 0.000 31.702 31.700 0.003 0.000 0.726