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 1bgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 A N 2.191 125.026 122.820 0.025 0.000 2.582 2 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 2 A C -0.720 176.890 177.584 0.044 0.000 1.059 2 A CA -0.568 51.486 52.037 0.029 0.000 0.705 2 A CB 1.820 20.836 19.000 0.026 0.000 1.279 2 A HN 0.770 nan 8.150 nan 0.000 0.404 3 T N 1.450 116.033 114.554 0.047 0.000 2.856 3 T HA 0.446 4.795 4.350 -0.000 0.000 0.283 3 T C 0.937 175.701 174.700 0.107 0.000 1.008 3 T CA -0.024 62.123 62.100 0.077 0.000 0.997 3 T CB 0.829 69.735 68.868 0.063 0.000 0.992 3 T HN 0.826 nan 8.240 nan 0.000 0.454 4 Y N 3.704 124.015 120.300 0.019 0.000 1.980 4 Y HA -0.391 4.159 4.550 -0.000 0.000 0.249 4 Y C 2.339 178.255 175.900 0.026 0.000 1.215 4 Y CA 2.577 60.691 58.100 0.024 0.000 1.075 4 Y CB -1.130 37.347 38.460 0.028 0.000 0.894 4 Y HN 0.783 nan 8.280 nan 0.000 0.503 5 A N 0.432 123.131 122.820 -0.201 0.000 1.863 5 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 5 A C 2.108 179.573 177.584 -0.200 0.000 1.233 5 A CA 2.633 54.493 52.037 -0.294 0.000 0.655 5 A CB -1.180 17.752 19.000 -0.114 0.000 0.839 5 A HN 0.694 nan 8.150 nan 0.000 0.454 6 Q N -0.774 118.974 119.800 -0.087 0.000 1.954 6 Q HA -0.353 3.987 4.340 -0.000 0.000 0.215 6 Q C 2.438 178.396 176.000 -0.069 0.000 1.026 6 Q CA 2.172 57.941 55.803 -0.057 0.000 0.881 6 Q CB -1.536 27.191 28.738 -0.019 0.000 0.977 6 Q HN 0.740 nan 8.270 nan 0.000 0.416 7 A N 1.246 124.041 122.820 -0.041 0.000 1.906 7 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 7 A C 2.361 179.908 177.584 -0.062 0.000 1.282 7 A CA 2.264 54.287 52.037 -0.022 0.000 0.675 7 A CB -1.217 17.807 19.000 0.040 0.000 0.838 7 A HN 0.398 nan 8.150 nan 0.000 0.469 8 L N -1.711 119.418 121.223 -0.157 0.000 1.976 8 L HA -0.344 3.996 4.340 -0.000 0.000 0.223 8 L C 2.954 179.765 176.870 -0.097 0.000 1.081 8 L CA 2.341 57.083 54.840 -0.163 0.000 0.784 8 L CB -0.600 41.263 42.059 -0.326 0.000 0.896 8 L HN 0.550 nan 8.230 nan 0.000 0.438 9 Q N -0.275 119.465 119.800 -0.100 0.000 2.226 9 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 9 Q C 2.262 178.230 176.000 -0.054 0.000 0.975 9 Q CA 1.817 57.577 55.803 -0.073 0.000 0.866 9 Q CB -0.200 28.498 28.738 -0.067 0.000 0.915 9 Q HN 0.567 nan 8.270 nan 0.000 0.440 10 S N -1.644 114.028 115.700 -0.045 0.000 2.481 10 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 10 S C 0.548 175.131 174.600 -0.028 0.000 0.996 10 S CA 0.111 58.292 58.200 -0.032 0.000 0.942 10 S CB -0.249 62.938 63.200 -0.022 0.000 0.768 10 S HN 0.094 nan 8.310 nan 0.000 0.520 11 V N 4.364 124.261 119.914 -0.028 0.000 2.655 11 V HA 0.216 4.336 4.120 -0.000 0.000 0.300 11 V C -1.892 174.184 176.094 -0.030 0.000 1.044 11 V CA -1.731 60.556 62.300 -0.021 0.000 1.095 11 V CB -0.239 31.578 31.823 -0.010 0.000 0.952 11 V HN 0.384 nan 8.190 nan 0.000 0.485 12 P HA -0.000 nan 4.420 nan 0.000 0.255 12 P C -0.068 177.203 177.300 -0.049 0.000 1.161 12 P CA 0.275 63.355 63.100 -0.034 0.000 0.768 12 P CB 0.066 31.750 31.700 -0.026 0.000 0.746 13 E N 1.593 121.756 120.200 -0.061 0.000 2.392 13 E HA 0.293 4.643 4.350 -0.000 0.000 0.259 13 E C -0.323 176.220 176.600 -0.095 0.000 1.108 13 E CA -0.739 55.612 56.400 -0.081 0.000 0.916 13 E CB 0.122 29.769 29.700 -0.088 0.000 0.989 13 E HN 0.225 nan 8.360 nan 0.000 0.432 14 T N 2.228 116.716 114.554 -0.112 0.000 2.806 14 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 14 T C -0.373 174.222 174.700 -0.176 0.000 0.966 14 T CA -0.568 61.456 62.100 -0.126 0.000 1.060 14 T CB 0.742 69.537 68.868 -0.122 0.000 0.927 14 T HN 0.351 nan 8.240 nan 0.000 0.485 15 Q N 2.457 122.106 119.800 -0.252 0.000 2.360 15 Q HA 0.405 4.745 4.340 -0.000 0.000 0.254 15 Q C -0.612 175.167 176.000 -0.369 0.000 0.975 15 Q CA -0.593 54.936 55.803 -0.456 0.000 0.912 15 Q CB 1.148 29.345 28.738 -0.901 0.000 1.212 15 Q HN 0.430 nan 8.270 nan 0.000 0.452 16 V N 2.151 121.945 119.914 -0.201 0.000 2.498 16 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 16 V C 0.119 176.200 176.094 -0.021 0.000 1.048 16 V CA -0.148 62.107 62.300 -0.076 0.000 0.967 16 V CB 1.355 33.133 31.823 -0.074 0.000 0.988 16 V HN 0.687 nan 8.190 nan 0.000 0.473 17 S N 3.231 118.983 115.700 0.086 0.000 2.579 17 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 17 S C -1.030 173.601 174.600 0.051 0.000 1.141 17 S CA -0.729 57.539 58.200 0.114 0.000 0.843 17 S CB 2.249 65.647 63.200 0.331 0.000 1.122 17 S HN 0.809 nan 8.310 nan 0.000 0.468 18 Q N 1.789 121.604 119.800 0.025 0.000 2.331 18 Q HA 0.608 4.948 4.340 -0.000 0.000 0.272 18 Q C -1.498 174.496 176.000 -0.010 0.000 1.062 18 Q CA -0.652 55.151 55.803 0.001 0.000 0.806 18 Q CB 1.165 29.899 28.738 -0.006 0.000 1.312 18 Q HN 0.638 nan 8.270 nan 0.000 0.431 19 L N 2.194 123.405 121.223 -0.020 0.000 2.479 19 L HA 0.170 4.510 4.340 -0.000 0.000 0.249 19 L C 0.713 177.567 176.870 -0.027 0.000 1.178 19 L CA -0.565 54.258 54.840 -0.029 0.000 0.811 19 L CB 0.500 42.535 42.059 -0.040 0.000 1.187 19 L HN 0.838 nan 8.230 nan 0.000 0.480 20 D N 0.379 120.760 120.400 -0.032 0.000 2.123 20 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 20 D C 1.521 177.802 176.300 -0.033 0.000 0.992 20 D CA 1.655 55.635 54.000 -0.033 0.000 0.833 20 D CB -0.250 40.528 40.800 -0.038 0.000 0.954 20 D HN 0.562 nan 8.370 nan 0.000 0.455 21 N N -0.462 118.219 118.700 -0.032 0.000 2.457 21 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 21 N C 1.422 176.923 175.510 -0.016 0.000 1.050 21 N CA 1.197 54.232 53.050 -0.025 0.000 0.906 21 N CB -0.034 38.442 38.487 -0.018 0.000 0.968 21 N HN 0.267 nan 8.380 nan 0.000 0.445 22 G N -0.921 107.869 108.800 -0.017 0.000 2.205 22 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.180 22 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.180 22 G C -0.464 174.431 174.900 -0.010 0.000 1.004 22 G CA -0.149 44.943 45.100 -0.012 0.000 0.670 22 G HN 0.368 nan 8.290 nan 0.000 0.496 23 L N 2.736 123.952 121.223 -0.012 0.000 2.559 23 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 23 L C 0.965 177.828 176.870 -0.011 0.000 1.205 23 L CA 0.105 54.938 54.840 -0.011 0.000 0.907 23 L CB 0.188 42.233 42.059 -0.022 0.000 1.153 23 L HN 0.291 nan 8.230 nan 0.000 0.490 24 R N 4.819 125.315 120.500 -0.006 0.000 2.312 24 R HA 0.563 4.903 4.340 -0.000 0.000 0.311 24 R C -1.215 175.083 176.300 -0.004 0.000 1.004 24 R CA -0.899 55.198 56.100 -0.006 0.000 0.902 24 R CB 1.218 31.511 30.300 -0.012 0.000 1.073 24 R HN 0.411 nan 8.270 nan 0.000 0.457 25 V N 2.020 121.941 119.914 0.013 0.000 2.409 25 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 25 V C -0.096 176.078 176.094 0.132 0.000 1.020 25 V CA -0.631 61.682 62.300 0.022 0.000 0.848 25 V CB 1.327 33.128 31.823 -0.036 0.000 0.990 25 V HN 0.987 nan 8.190 nan 0.000 0.430 26 A N 3.867 126.737 122.820 0.083 0.000 2.532 26 A HA 1.063 5.383 4.320 -0.000 0.000 0.290 26 A C -0.369 177.277 177.584 0.103 0.000 1.143 26 A CA -0.163 51.935 52.037 0.101 0.000 0.728 26 A CB 2.297 21.271 19.000 -0.044 0.000 1.317 26 A HN 1.582 nan 8.150 nan 0.000 0.414 27 S N -0.225 115.527 115.700 0.087 0.000 2.606 27 S HA 0.476 4.946 4.470 -0.000 0.000 0.290 27 S C -1.521 173.089 174.600 0.017 0.000 1.103 27 S CA -0.459 57.784 58.200 0.073 0.000 0.870 27 S CB 1.073 64.391 63.200 0.196 0.000 1.077 27 S HN 1.050 nan 8.310 nan 0.000 0.448 28 E N 1.375 121.568 120.200 -0.011 0.000 2.176 28 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 28 E C -0.903 175.693 176.600 -0.007 0.000 0.893 28 E CA -0.451 55.935 56.400 -0.024 0.000 0.761 28 E CB 1.677 31.353 29.700 -0.040 0.000 1.133 28 E HN 0.675 nan 8.360 nan 0.000 0.409 29 Q N 1.933 121.731 119.800 -0.004 0.000 2.235 29 Q HA 0.337 4.677 4.340 -0.000 0.000 0.256 29 Q C -0.136 175.863 176.000 -0.002 0.000 0.951 29 Q CA 0.015 55.820 55.803 0.003 0.000 0.890 29 Q CB 1.267 30.011 28.738 0.009 0.000 1.279 29 Q HN 0.647 nan 8.270 nan 0.000 0.444 30 S N -0.155 115.546 115.700 0.002 0.000 2.648 30 S HA 0.072 4.542 4.470 -0.000 0.000 0.270 30 S C 0.022 174.625 174.600 0.005 0.000 1.034 30 S CA 0.260 58.462 58.200 0.002 0.000 1.376 30 S CB 0.377 63.578 63.200 0.002 0.000 1.227 30 S HN 0.632 nan 8.310 nan 0.000 0.676 31 S N 1.098 116.802 115.700 0.007 0.000 3.706 31 S HA -0.188 4.282 4.470 -0.000 0.000 0.363 31 S C -0.241 174.364 174.600 0.009 0.000 0.999 31 S CA 0.948 59.153 58.200 0.008 0.000 1.143 31 S CB -1.363 61.840 63.200 0.006 0.000 0.902 31 S HN 0.929 nan 8.310 nan 0.000 0.476 32 Q N 0.326 120.133 119.800 0.011 0.000 2.297 32 Q HA 0.485 4.825 4.340 -0.000 0.000 0.268 32 Q C -1.521 174.489 176.000 0.017 0.000 1.045 32 Q CA -2.181 53.630 55.803 0.013 0.000 0.861 32 Q CB 1.304 30.050 28.738 0.012 0.000 1.344 32 Q HN 0.141 nan 8.270 nan 0.000 0.452 33 P HA -0.174 nan 4.420 nan 0.000 0.208 33 P C 0.229 177.546 177.300 0.028 0.000 1.180 33 P CA 1.517 64.629 63.100 0.021 0.000 0.935 33 P CB -0.650 31.063 31.700 0.022 0.000 0.785 34 T N -1.139 113.435 114.554 0.033 0.000 2.899 34 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 34 T C 0.480 175.207 174.700 0.046 0.000 1.033 34 T CA -0.768 61.359 62.100 0.045 0.000 1.084 34 T CB 0.279 69.177 68.868 0.050 0.000 0.979 34 T HN 0.523 nan 8.240 nan 0.000 0.532 35 C N 0.762 120.098 119.300 0.060 0.000 2.898 35 C HA 0.820 5.280 4.460 -0.000 0.000 0.304 35 C C -0.301 174.746 174.990 0.096 0.000 1.237 35 C CA -0.618 58.437 59.018 0.063 0.000 1.529 35 C CB 1.085 28.855 27.740 0.051 0.000 2.021 35 C HN 0.957 nan 8.230 nan 0.000 0.474 36 T N 3.588 118.203 114.554 0.101 0.000 3.064 36 T HA 0.468 4.818 4.350 -0.000 0.000 0.367 36 T C -0.019 174.786 174.700 0.174 0.000 1.202 36 T CA -0.250 61.949 62.100 0.165 0.000 1.133 36 T CB 0.378 69.346 68.868 0.167 0.000 1.074 36 T HN 0.880 nan 8.240 nan 0.000 0.519 37 V N 1.314 121.339 119.914 0.186 0.000 2.686 37 V HA 0.936 5.056 4.120 -0.000 0.000 0.295 37 V C 0.794 177.074 176.094 0.310 0.000 1.057 37 V CA -0.617 61.791 62.300 0.180 0.000 1.012 37 V CB 1.224 33.120 31.823 0.122 0.000 1.006 37 V HN 0.889 nan 8.190 nan 0.000 0.477 38 G N 1.474 110.481 108.800 0.345 0.000 2.718 38 G HA2 0.581 4.541 3.960 -0.000 0.000 0.295 38 G HA3 0.581 4.541 3.960 -0.000 0.000 0.295 38 G C -1.788 173.414 174.900 0.503 0.000 1.421 38 G CA -0.575 44.884 45.100 0.598 0.000 0.902 38 G HN 0.621 nan 8.290 nan 0.000 0.501 39 V N 1.718 121.914 119.914 0.470 0.000 2.326 39 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 39 V C -0.675 175.628 176.094 0.349 0.000 1.015 39 V CA -0.583 61.925 62.300 0.346 0.000 0.823 39 V CB 1.272 33.210 31.823 0.193 0.000 1.009 39 V HN 0.740 nan 8.190 nan 0.000 0.436 40 W N 6.353 127.639 121.300 -0.023 0.000 2.120 40 W HA 0.423 5.083 4.660 -0.000 0.000 0.371 40 W C -0.434 176.008 176.519 -0.128 0.000 0.865 40 W CA -0.633 56.649 57.345 -0.104 0.000 1.529 40 W CB 1.168 30.542 29.460 -0.144 0.000 1.623 40 W HN 0.457 nan 8.180 nan 0.000 0.325 41 I N 2.262 122.813 120.570 -0.031 0.000 2.648 41 I HA -0.135 4.035 4.170 -0.000 0.000 0.284 41 I C 1.284 177.310 176.117 -0.152 0.000 1.153 41 I CA 0.928 62.125 61.300 -0.171 0.000 1.426 41 I CB 0.579 38.324 38.000 -0.425 0.000 1.381 41 I HN 0.271 nan 8.210 nan 0.000 0.571 42 D N 6.362 126.694 120.400 -0.112 0.000 3.035 42 D HA 0.265 4.905 4.640 -0.000 0.000 0.290 42 D C -0.574 175.676 176.300 -0.084 0.000 1.360 42 D CA -0.428 53.611 54.000 0.065 0.000 0.862 42 D CB 0.555 41.476 40.800 0.202 0.000 1.078 42 D HN 0.523 nan 8.370 nan 0.000 0.487 43 A N 0.570 123.218 122.820 -0.288 0.000 2.316 43 A HA 0.652 4.972 4.320 -0.000 0.000 0.324 43 A C 0.571 178.072 177.584 -0.137 0.000 1.375 43 A CA -0.422 51.282 52.037 -0.555 0.000 0.882 43 A CB 1.188 19.836 19.000 -0.587 0.000 1.152 43 A HN 0.371 nan 8.150 nan 0.000 0.512 44 G N 0.204 109.113 108.800 0.182 0.000 3.075 44 G HA2 0.361 4.321 3.960 -0.000 0.000 0.156 44 G HA3 0.361 4.321 3.960 -0.000 0.000 0.156 44 G C 1.249 176.303 174.900 0.256 0.000 1.403 44 G CA 0.700 45.941 45.100 0.234 0.000 1.033 44 G HN 0.891 nan 8.290 nan 0.000 0.589 45 S N -0.733 115.030 115.700 0.106 0.000 2.501 45 S HA -0.061 4.409 4.470 -0.000 0.000 0.220 45 S C 2.025 176.603 174.600 -0.037 0.000 0.997 45 S CA 1.020 59.236 58.200 0.026 0.000 0.919 45 S CB -0.242 62.925 63.200 -0.056 0.000 0.778 45 S HN 0.548 nan 8.310 nan 0.000 0.523 46 R N -0.686 119.736 120.500 -0.130 0.000 2.313 46 R HA 0.059 4.398 4.340 -0.000 0.000 0.199 46 R C 0.461 176.540 176.300 -0.370 0.000 0.958 46 R CA 0.620 56.541 56.100 -0.299 0.000 1.047 46 R CB -0.343 29.686 30.300 -0.451 0.000 0.955 46 R HN 0.527 nan 8.270 nan 0.000 0.481 47 Y N 1.035 121.302 120.300 -0.055 0.000 2.481 47 Y HA 0.231 4.781 4.550 -0.000 0.000 0.258 47 Y C 0.346 176.278 175.900 0.054 0.000 1.103 47 Y CA -0.447 57.643 58.100 -0.017 0.000 1.287 47 Y CB 0.404 38.754 38.460 -0.183 0.000 1.108 47 Y HN 0.052 nan 8.280 nan 0.000 0.529 48 E N 1.182 121.484 120.200 0.170 0.000 2.404 48 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 48 E C 0.024 176.683 176.600 0.098 0.000 1.074 48 E CA 0.092 56.579 56.400 0.145 0.000 0.917 48 E CB 0.858 30.587 29.700 0.048 0.000 0.965 48 E HN 0.107 nan 8.360 nan 0.000 0.433 49 S N 1.600 117.364 115.700 0.106 0.000 2.671 49 S HA 0.071 4.541 4.470 -0.000 0.000 0.272 49 S C 1.088 175.713 174.600 0.043 0.000 1.174 49 S CA -0.830 57.415 58.200 0.074 0.000 1.004 49 S CB 0.691 63.942 63.200 0.084 0.000 1.077 49 S HN 0.550 nan 8.310 nan 0.000 0.553 50 E N 0.710 120.930 120.200 0.033 0.000 2.077 50 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 50 E C 1.944 178.556 176.600 0.021 0.000 0.989 50 E CA 1.067 57.480 56.400 0.022 0.000 0.800 50 E CB -0.112 29.600 29.700 0.019 0.000 0.746 50 E HN 0.563 nan 8.360 nan 0.000 0.452 51 K N 1.445 121.860 120.400 0.026 0.000 1.967 51 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 51 K C 1.470 178.080 176.600 0.017 0.000 1.044 51 K CA 1.607 57.907 56.287 0.021 0.000 0.942 51 K CB -0.176 32.336 32.500 0.020 0.000 0.726 51 K HN 0.073 nan 8.250 nan 0.000 0.440 52 N N 1.371 120.083 118.700 0.020 0.000 2.601 52 N HA -0.152 4.588 4.740 -0.000 0.000 0.201 52 N C 0.744 176.238 175.510 -0.027 0.000 1.355 52 N CA 0.600 53.644 53.050 -0.010 0.000 0.880 52 N CB -1.114 37.375 38.487 0.004 0.000 1.071 52 N HN 0.402 nan 8.380 nan 0.000 0.454 53 N N -0.208 118.490 118.700 -0.003 0.000 2.184 53 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 53 N C 1.168 176.667 175.510 -0.018 0.000 1.011 53 N CA 1.274 54.318 53.050 -0.010 0.000 0.867 53 N CB -0.205 38.278 38.487 -0.006 0.000 0.993 53 N HN 0.470 nan 8.380 nan 0.000 0.433 54 G N -1.238 107.567 108.800 0.008 0.000 3.324 54 G HA2 0.423 4.383 3.960 -0.000 0.000 0.251 54 G HA3 0.423 4.383 3.960 -0.000 0.000 0.251 54 G C 1.034 175.992 174.900 0.098 0.000 1.072 54 G CA 0.396 45.536 45.100 0.066 0.000 0.787 54 G HN 0.392 nan 8.290 nan 0.000 0.537 55 A N 1.502 124.279 122.820 -0.071 0.000 1.844 55 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 55 A C 2.753 180.192 177.584 -0.242 0.000 1.217 55 A CA 2.381 54.285 52.037 -0.222 0.000 0.644 55 A CB -1.445 17.266 19.000 -0.482 0.000 0.850 55 A HN 0.951 nan 8.150 nan 0.000 0.456 56 G N -1.320 107.090 108.800 -0.650 0.000 2.863 56 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.248 56 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.248 56 G C 1.473 176.467 174.900 0.157 0.000 1.155 56 G CA 2.209 47.240 45.100 -0.115 0.000 0.752 56 G HN 0.823 nan 8.290 nan 0.000 0.666 57 Y N 0.458 120.793 120.300 0.059 0.000 2.228 57 Y HA -0.174 4.376 4.550 -0.000 0.000 0.285 57 Y C 2.402 178.447 175.900 0.242 0.000 1.178 57 Y CA 2.072 60.246 58.100 0.124 0.000 1.202 57 Y CB -0.395 38.109 38.460 0.073 0.000 0.974 57 Y HN 0.210 nan 8.280 nan 0.000 0.527 58 F N -1.040 118.940 119.950 0.050 0.000 2.206 58 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 58 F C 2.283 178.100 175.800 0.027 0.000 1.090 58 F CA 1.250 59.230 58.000 -0.033 0.000 1.323 58 F CB -0.783 38.182 39.000 -0.058 0.000 1.028 58 F HN -0.135 nan 8.300 nan 0.000 0.492 59 V N 0.173 120.264 119.914 0.294 0.000 2.252 59 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 59 V C 2.366 178.565 176.094 0.175 0.000 1.056 59 V CA 2.358 64.772 62.300 0.189 0.000 1.022 59 V CB -0.724 31.195 31.823 0.161 0.000 0.641 59 V HN 0.349 nan 8.190 nan 0.000 0.445 60 E N -0.893 119.393 120.200 0.143 0.000 2.273 60 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 60 E C 1.894 178.466 176.600 -0.047 0.000 1.002 60 E CA 1.502 57.922 56.400 0.033 0.000 0.828 60 E CB -0.043 29.580 29.700 -0.129 0.000 0.747 60 E HN 0.805 nan 8.360 nan 0.000 0.491 61 H N -1.232 117.794 119.070 -0.072 0.000 2.544 61 H HA 0.102 4.658 4.556 -0.000 0.000 0.269 61 H C 1.480 176.839 175.328 0.052 0.000 0.970 61 H CA 0.697 56.718 56.048 -0.045 0.000 1.219 61 H CB 0.341 30.003 29.762 -0.167 0.000 1.421 61 H HN 0.147 nan 8.280 nan 0.000 0.555 62 L N -1.058 120.271 121.223 0.177 0.000 2.470 62 L HA 0.266 4.606 4.340 -0.000 0.000 0.219 62 L C 2.532 179.404 176.870 0.003 0.000 1.071 62 L CA 0.521 55.424 54.840 0.104 0.000 0.850 62 L CB -0.266 41.853 42.059 0.100 0.000 1.040 62 L HN 0.201 nan 8.230 nan 0.000 0.475 63 A N 1.411 124.196 122.820 -0.059 0.000 1.906 63 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 63 A C 1.718 179.037 177.584 -0.441 0.000 1.282 63 A CA 2.258 54.095 52.037 -0.333 0.000 0.675 63 A CB -1.075 17.682 19.000 -0.406 0.000 0.838 63 A HN 0.429 nan 8.150 nan 0.000 0.469 64 F N -1.178 118.775 119.950 0.005 0.000 2.692 64 F HA 0.274 4.801 4.527 -0.000 0.000 0.303 64 F C 1.213 177.003 175.800 -0.017 0.000 1.114 64 F CA 0.527 58.518 58.000 -0.016 0.000 1.361 64 F CB 0.218 39.207 39.000 -0.018 0.000 1.063 64 F HN 0.040 nan 8.300 nan 0.000 0.550 65 K N 0.631 121.092 120.400 0.101 0.000 2.861 65 K HA 0.511 4.831 4.320 -0.000 0.000 0.210 65 K C -0.077 176.540 176.600 0.027 0.000 1.112 65 K CA -0.261 56.069 56.287 0.072 0.000 1.076 65 K CB 0.530 33.074 32.500 0.073 0.000 0.853 65 K HN 0.231 nan 8.250 nan 0.000 0.463 66 G N 0.292 109.097 108.800 0.007 0.000 2.653 66 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.656 66 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.656 66 G C -1.078 173.799 174.900 -0.039 0.000 1.419 66 G CA -0.904 44.189 45.100 -0.012 0.000 0.862 66 G HN -0.004 nan 8.290 nan 0.000 0.639 67 T N 0.431 114.962 114.554 -0.039 0.000 2.907 67 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 67 T C 1.317 175.992 174.700 -0.042 0.000 1.043 67 T CA -0.425 61.644 62.100 -0.053 0.000 1.003 67 T CB 1.588 70.422 68.868 -0.056 0.000 1.084 67 T HN 0.469 nan 8.240 nan 0.000 0.483 68 K N 2.268 122.641 120.400 -0.046 0.000 2.103 68 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 68 K C 1.752 178.334 176.600 -0.031 0.000 1.048 68 K CA 1.563 57.828 56.287 -0.038 0.000 0.930 68 K CB -0.472 32.002 32.500 -0.042 0.000 0.716 68 K HN 0.533 nan 8.250 nan 0.000 0.444 69 N N 0.596 119.277 118.700 -0.031 0.000 2.028 69 N HA -0.128 4.612 4.740 -0.000 0.000 0.194 69 N C 0.230 175.728 175.510 -0.020 0.000 1.050 69 N CA 1.152 54.187 53.050 -0.025 0.000 0.848 69 N CB -0.237 38.235 38.487 -0.024 0.000 1.038 69 N HN 0.047 nan 8.380 nan 0.000 0.423 70 R N 1.090 121.578 120.500 -0.021 0.000 2.369 70 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 70 R C -2.252 174.041 176.300 -0.012 0.000 1.141 70 R CA -1.443 54.648 56.100 -0.014 0.000 1.116 70 R CB 1.255 31.549 30.300 -0.009 0.000 1.135 70 R HN 0.221 nan 8.270 nan 0.000 0.529 71 P HA -0.009 nan 4.420 nan 0.000 0.285 71 P C 0.182 177.481 177.300 -0.001 0.000 1.282 71 P CA -0.412 62.683 63.100 -0.008 0.000 0.778 71 P CB 0.406 32.100 31.700 -0.009 0.000 1.222 72 G N 1.711 110.511 108.800 0.001 0.000 2.721 72 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.291 72 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.291 72 G C 0.640 175.544 174.900 0.007 0.000 0.451 72 G CA 0.757 45.861 45.100 0.006 0.000 1.150 72 G HN 0.929 nan 8.290 nan 0.000 0.217 73 N N -0.682 118.025 118.700 0.013 0.000 2.753 73 N HA -0.285 4.455 4.740 -0.000 0.000 0.251 73 N C 1.058 176.573 175.510 0.009 0.000 1.097 73 N CA 2.278 55.336 53.050 0.012 0.000 0.786 73 N CB -1.541 36.949 38.487 0.006 0.000 1.137 73 N HN 1.303 nan 8.380 nan 0.000 0.566 74 A N -0.607 122.219 122.820 0.008 0.000 2.072 74 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 74 A C 2.195 179.785 177.584 0.010 0.000 1.156 74 A CA 1.060 53.099 52.037 0.005 0.000 0.701 74 A CB -0.239 18.761 19.000 0.000 0.000 0.816 74 A HN 0.241 nan 8.150 nan 0.000 0.458 75 L N 0.697 121.933 121.223 0.022 0.000 2.005 75 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 75 L C 2.730 179.621 176.870 0.035 0.000 1.072 75 L CA 2.429 57.292 54.840 0.039 0.000 0.744 75 L CB -0.543 41.559 42.059 0.073 0.000 0.895 75 L HN 0.679 nan 8.230 nan 0.000 0.433 76 E N -0.665 119.553 120.200 0.029 0.000 2.031 76 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 76 E C 2.084 178.674 176.600 -0.016 0.000 0.994 76 E CA 1.441 57.840 56.400 -0.001 0.000 0.800 76 E CB -0.563 29.130 29.700 -0.012 0.000 0.752 76 E HN 0.404 nan 8.360 nan 0.000 0.447 77 K N 0.730 121.124 120.400 -0.010 0.000 2.059 77 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 77 K C 2.255 178.844 176.600 -0.017 0.000 1.050 77 K CA 2.062 58.340 56.287 -0.015 0.000 0.927 77 K CB -0.195 32.300 32.500 -0.008 0.000 0.714 77 K HN 0.097 nan 8.250 nan 0.000 0.447 78 E N 0.602 120.797 120.200 -0.009 0.000 2.023 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 78 E C 1.816 178.406 176.600 -0.017 0.000 1.003 78 E CA 1.763 58.158 56.400 -0.008 0.000 0.809 78 E CB -0.110 29.591 29.700 0.001 0.000 0.755 78 E HN 0.125 nan 8.360 nan 0.000 0.449 79 V N 0.967 120.870 119.914 -0.018 0.000 2.214 79 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 79 V C 2.107 178.155 176.094 -0.077 0.000 1.051 79 V CA 2.380 64.656 62.300 -0.039 0.000 1.003 79 V CB -1.110 30.687 31.823 -0.044 0.000 0.635 79 V HN 0.318 nan 8.190 nan 0.000 0.447 80 E N 1.200 121.347 120.200 -0.088 0.000 2.081 80 E HA -0.316 4.034 4.350 -0.000 0.000 0.235 80 E C 2.200 178.753 176.600 -0.080 0.000 1.043 80 E CA 2.250 58.590 56.400 -0.101 0.000 0.924 80 E CB -0.657 29.000 29.700 -0.071 0.000 0.821 80 E HN 0.594 nan 8.360 nan 0.000 0.517 81 S N 0.349 116.019 115.700 -0.050 0.000 2.481 81 S HA -0.221 4.249 4.470 -0.000 0.000 0.253 81 S C 1.723 176.302 174.600 -0.035 0.000 0.998 81 S CA 1.184 59.363 58.200 -0.036 0.000 0.972 81 S CB -0.203 62.982 63.200 -0.024 0.000 0.751 81 S HN 0.243 nan 8.310 nan 0.000 0.515 82 M N -0.088 119.487 119.600 -0.043 0.000 2.394 82 M HA 0.142 4.622 4.480 -0.000 0.000 0.266 82 M C 1.544 177.818 176.300 -0.043 0.000 1.098 82 M CA 1.007 56.287 55.300 -0.033 0.000 1.149 82 M CB 0.205 32.790 32.600 -0.026 0.000 1.369 82 M HN 0.499 nan 8.290 nan 0.000 0.450 83 G N 0.373 109.122 108.800 -0.085 0.000 2.148 83 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.203 83 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.203 83 G C -0.005 174.775 174.900 -0.201 0.000 0.993 83 G CA 0.035 45.062 45.100 -0.123 0.000 0.661 83 G HN 0.726 nan 8.290 nan 0.000 0.518 84 A N 0.751 123.465 122.820 -0.176 0.000 2.316 84 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 84 A C 0.218 177.619 177.584 -0.305 0.000 1.115 84 A CA -0.399 51.555 52.037 -0.138 0.000 0.812 84 A CB 0.444 19.429 19.000 -0.025 0.000 1.064 84 A HN 0.443 nan 8.150 nan 0.000 0.489 85 H N 0.758 119.824 119.070 -0.006 0.000 2.479 85 H HA 0.545 5.101 4.556 -0.000 0.000 0.335 85 H C -1.379 173.897 175.328 -0.085 0.000 1.142 85 H CA -0.487 55.531 56.048 -0.051 0.000 1.234 85 H CB 1.847 31.588 29.762 -0.033 0.000 1.503 85 H HN 0.421 nan 8.280 nan 0.000 0.510 86 L N 3.388 124.562 121.223 -0.083 0.000 2.404 86 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 86 L C -0.742 175.865 176.870 -0.439 0.000 0.980 86 L CA -0.491 54.235 54.840 -0.191 0.000 0.836 86 L CB 1.067 43.042 42.059 -0.139 0.000 1.238 86 L HN 0.580 nan 8.230 nan 0.000 0.408 87 N N 3.245 121.632 118.700 -0.520 0.000 2.292 87 N HA 0.872 5.612 4.740 -0.000 0.000 0.303 87 N C -1.507 173.857 175.510 -0.244 0.000 1.140 87 N CA -0.317 52.413 53.050 -0.534 0.000 0.788 87 N CB 2.410 40.463 38.487 -0.724 0.000 1.361 87 N HN 0.662 nan 8.380 nan 0.000 0.489 88 A N 2.121 124.915 122.820 -0.043 0.000 2.385 88 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 88 A C -1.726 175.852 177.584 -0.011 0.000 1.094 88 A CA -0.630 51.415 52.037 0.013 0.000 0.729 88 A CB 0.244 19.417 19.000 0.288 0.000 1.194 88 A HN 0.610 nan 8.150 nan 0.000 0.442 89 Y N 0.726 120.932 120.300 -0.156 0.000 2.429 89 Y HA 0.858 5.408 4.550 -0.000 0.000 0.342 89 Y C -0.527 175.311 175.900 -0.104 0.000 1.004 89 Y CA -2.354 55.698 58.100 -0.079 0.000 1.075 89 Y CB 1.648 40.103 38.460 -0.007 0.000 1.214 89 Y HN 0.439 nan 8.280 nan 0.000 0.455 90 S N 2.654 118.558 115.700 0.340 0.000 2.614 90 S HA 0.704 5.174 4.470 -0.000 0.000 0.288 90 S C -0.806 173.919 174.600 0.208 0.000 1.137 90 S CA -0.358 57.998 58.200 0.259 0.000 0.992 90 S CB 1.321 64.645 63.200 0.207 0.000 1.026 90 S HN 0.925 nan 8.310 nan 0.000 0.486 91 T N 2.077 116.757 114.554 0.210 0.000 2.870 91 T HA 0.425 4.775 4.350 -0.000 0.000 0.277 91 T C 1.060 175.779 174.700 0.032 0.000 1.000 91 T CA -0.682 61.485 62.100 0.112 0.000 0.982 91 T CB 1.034 70.024 68.868 0.203 0.000 1.249 91 T HN 0.518 nan 8.240 nan 0.000 0.589 92 R N 0.039 120.494 120.500 -0.075 0.000 2.313 92 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 92 R C 0.959 177.116 176.300 -0.240 0.000 0.958 92 R CA 0.809 56.797 56.100 -0.186 0.000 1.047 92 R CB 0.207 30.325 30.300 -0.303 0.000 0.955 92 R HN 0.555 nan 8.270 nan 0.000 0.481 93 E N -1.529 118.564 120.200 -0.178 0.000 2.679 93 E HA 0.093 4.443 4.350 -0.000 0.000 0.221 93 E C -0.950 175.619 176.600 -0.052 0.000 0.928 93 E CA 0.010 56.297 56.400 -0.189 0.000 1.296 93 E CB 0.938 30.355 29.700 -0.472 0.000 1.235 93 E HN 0.144 nan 8.360 nan 0.000 0.622 94 H N -0.097 119.058 119.070 0.142 0.000 3.240 94 H HA 0.236 4.792 4.556 -0.000 0.000 0.329 94 H C -0.999 174.366 175.328 0.062 0.000 1.024 94 H CA -0.536 55.583 56.048 0.118 0.000 1.487 94 H CB 1.343 31.236 29.762 0.218 0.000 1.909 94 H HN -0.140 nan 8.280 nan 0.000 0.465 95 T N 2.220 116.803 114.554 0.049 0.000 2.799 95 T HA 0.777 5.127 4.350 -0.000 0.000 0.286 95 T C 0.148 174.588 174.700 -0.434 0.000 0.973 95 T CA -0.594 61.431 62.100 -0.125 0.000 1.035 95 T CB 1.413 70.254 68.868 -0.045 0.000 0.932 95 T HN 0.654 nan 8.240 nan 0.000 0.469 96 A N 2.845 125.171 122.820 -0.823 0.000 2.486 96 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 96 A C -1.844 175.236 177.584 -0.839 0.000 1.048 96 A CA -0.938 50.488 52.037 -1.018 0.000 0.696 96 A CB 1.105 18.925 19.000 -1.966 0.000 1.278 96 A HN 0.739 nan 8.150 nan 0.000 0.405 97 Y N 0.888 120.993 120.300 -0.325 0.000 2.350 97 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 97 Y C -0.372 175.536 175.900 0.014 0.000 0.961 97 Y CA -1.377 56.653 58.100 -0.118 0.000 1.100 97 Y CB 0.818 39.233 38.460 -0.076 0.000 1.179 97 Y HN 0.710 nan 8.280 nan 0.000 0.454 98 Y N 0.835 121.200 120.300 0.108 0.000 2.576 98 Y HA 0.885 5.435 4.550 -0.000 0.000 0.346 98 Y C -1.442 174.573 175.900 0.193 0.000 1.018 98 Y CA -2.038 56.161 58.100 0.165 0.000 1.050 98 Y CB 1.492 40.066 38.460 0.190 0.000 1.280 98 Y HN 0.411 nan 8.280 nan 0.000 0.474 99 I N 2.376 123.132 120.570 0.309 0.000 2.530 99 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 99 I C -0.761 175.521 176.117 0.276 0.000 1.011 99 I CA -1.012 60.414 61.300 0.210 0.000 1.107 99 I CB 2.126 40.217 38.000 0.152 0.000 1.285 99 I HN 0.672 nan 8.210 nan 0.000 0.436 100 K N 4.038 124.581 120.400 0.238 0.000 2.235 100 K HA 0.791 5.111 4.320 -0.000 0.000 0.266 100 K C -1.004 175.696 176.600 0.166 0.000 0.980 100 K CA -0.192 56.231 56.287 0.227 0.000 0.849 100 K CB 1.689 34.345 32.500 0.260 0.000 1.098 100 K HN 0.844 nan 8.250 nan 0.000 0.445 101 A N 3.162 126.058 122.820 0.127 0.000 2.549 101 A HA 0.326 4.646 4.320 -0.000 0.000 0.291 101 A C -1.727 175.897 177.584 0.067 0.000 1.034 101 A CA -0.914 51.174 52.037 0.086 0.000 0.655 101 A CB 0.322 19.358 19.000 0.060 0.000 1.299 101 A HN 0.601 nan 8.150 nan 0.000 0.427 102 L N 1.600 122.852 121.223 0.049 0.000 2.490 102 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 102 L C 2.109 179.000 176.870 0.035 0.000 1.201 102 L CA 0.658 55.521 54.840 0.039 0.000 0.869 102 L CB 0.880 42.956 42.059 0.028 0.000 1.123 102 L HN 1.061 nan 8.230 nan 0.000 0.484 103 S N 1.564 117.283 115.700 0.032 0.000 2.402 103 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 103 S C 1.498 176.110 174.600 0.022 0.000 1.030 103 S CA 1.221 59.438 58.200 0.027 0.000 1.003 103 S CB -0.313 62.901 63.200 0.023 0.000 0.813 103 S HN 0.676 nan 8.310 nan 0.000 0.477 104 K N 1.062 121.473 120.400 0.019 0.000 2.439 104 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 104 K C 0.534 177.143 176.600 0.015 0.000 1.041 104 K CA 1.019 57.315 56.287 0.014 0.000 0.970 104 K CB -0.128 32.379 32.500 0.012 0.000 0.773 104 K HN 0.468 nan 8.250 nan 0.000 0.479 105 D N 0.672 121.083 120.400 0.019 0.000 2.328 105 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 105 D C 1.436 177.749 176.300 0.022 0.000 1.072 105 D CA 0.088 54.099 54.000 0.019 0.000 0.850 105 D CB 0.235 41.048 40.800 0.021 0.000 0.922 105 D HN 0.019 nan 8.370 nan 0.000 0.516 106 L N 1.630 122.866 121.223 0.021 0.000 1.971 106 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 106 L C -0.813 176.066 176.870 0.016 0.000 1.072 106 L CA 2.260 57.112 54.840 0.021 0.000 0.758 106 L CB -1.458 40.609 42.059 0.013 0.000 0.889 106 L HN -0.037 nan 8.230 nan 0.000 0.433 107 P HA -0.291 nan 4.420 nan 0.000 0.211 107 P C 1.161 178.469 177.300 0.014 0.000 1.038 107 P CA 2.386 65.492 63.100 0.010 0.000 0.988 107 P CB -0.271 31.434 31.700 0.008 0.000 0.758 108 K N -1.127 119.282 120.400 0.014 0.000 2.366 108 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 108 K C 2.012 178.625 176.600 0.021 0.000 1.044 108 K CA 1.052 57.349 56.287 0.016 0.000 0.973 108 K CB -0.493 32.014 32.500 0.012 0.000 0.767 108 K HN 0.074 nan 8.250 nan 0.000 0.475 109 A N 2.183 125.019 122.820 0.026 0.000 1.821 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 109 A C 2.426 180.033 177.584 0.039 0.000 1.216 109 A CA 1.655 53.715 52.037 0.038 0.000 0.615 109 A CB -1.023 18.005 19.000 0.047 0.000 0.862 109 A HN 0.054 nan 8.150 nan 0.000 0.450 110 V N 0.526 120.461 119.914 0.034 0.000 2.546 110 V HA -0.318 3.802 4.120 -0.000 0.000 0.254 110 V C 2.326 178.432 176.094 0.020 0.000 1.076 110 V CA 2.400 64.717 62.300 0.028 0.000 1.087 110 V CB -1.230 30.600 31.823 0.012 0.000 0.674 110 V HN 0.618 nan 8.190 nan 0.000 0.470 111 E N -0.299 119.914 120.200 0.022 0.000 2.031 111 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 111 E C 2.276 178.889 176.600 0.022 0.000 0.994 111 E CA 1.138 57.555 56.400 0.027 0.000 0.800 111 E CB -0.180 29.537 29.700 0.028 0.000 0.752 111 E HN 0.323 nan 8.360 nan 0.000 0.447 112 L N 0.740 121.975 121.223 0.020 0.000 1.989 112 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 112 L C 2.449 179.316 176.870 -0.004 0.000 1.071 112 L CA 1.349 56.197 54.840 0.013 0.000 0.749 112 L CB -0.923 41.153 42.059 0.028 0.000 0.890 112 L HN 0.225 nan 8.230 nan 0.000 0.431 113 L N -0.089 121.141 121.223 0.011 0.000 1.971 113 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 113 L C 2.693 179.533 176.870 -0.051 0.000 1.072 113 L CA 2.258 57.094 54.840 -0.007 0.000 0.758 113 L CB -1.032 41.056 42.059 0.048 0.000 0.889 113 L HN 0.287 nan 8.230 nan 0.000 0.433 114 A N -0.938 121.872 122.820 -0.017 0.000 1.869 114 A HA -0.356 3.964 4.320 -0.000 0.000 0.218 114 A C 2.174 179.745 177.584 -0.021 0.000 1.203 114 A CA 2.238 54.267 52.037 -0.013 0.000 0.638 114 A CB -1.192 17.811 19.000 0.006 0.000 0.831 114 A HN 0.597 nan 8.150 nan 0.000 0.450 115 D N -0.111 120.283 120.400 -0.011 0.000 2.177 115 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 115 D C 1.817 178.057 176.300 -0.099 0.000 1.002 115 D CA 2.014 55.996 54.000 -0.031 0.000 0.845 115 D CB -0.373 40.413 40.800 -0.023 0.000 0.960 115 D HN 0.473 nan 8.370 nan 0.000 0.447 116 I N 0.150 120.630 120.570 -0.151 0.000 2.087 116 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 116 I C 2.751 178.651 176.117 -0.362 0.000 1.054 116 I CA 0.983 62.114 61.300 -0.282 0.000 1.311 116 I CB -0.473 37.304 38.000 -0.371 0.000 1.024 116 I HN -0.045 nan 8.210 nan 0.000 0.402 117 V N 0.214 119.919 119.914 -0.348 0.000 2.317 117 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 117 V C 2.376 178.358 176.094 -0.187 0.000 1.065 117 V CA 2.086 64.216 62.300 -0.283 0.000 1.049 117 V CB -0.695 31.068 31.823 -0.100 0.000 0.651 117 V HN 0.509 nan 8.190 nan 0.000 0.450 118 Q N -0.413 119.311 119.800 -0.126 0.000 2.042 118 Q HA 0.057 4.397 4.340 -0.000 0.000 0.194 118 Q C 0.379 176.299 176.000 -0.134 0.000 0.978 118 Q CA 0.470 56.212 55.803 -0.102 0.000 0.828 118 Q CB -0.090 28.630 28.738 -0.029 0.000 0.901 118 Q HN 0.563 nan 8.270 nan 0.000 0.461 119 N N 1.260 119.892 118.700 -0.112 0.000 2.419 119 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 119 N C -1.048 174.387 175.510 -0.125 0.000 1.031 119 N CA -0.002 52.983 53.050 -0.110 0.000 0.951 119 N CB 1.338 39.777 38.487 -0.079 0.000 1.101 119 N HN 0.227 nan 8.380 nan 0.000 0.488 120 C N 0.958 120.184 119.300 -0.125 0.000 2.455 120 C HA 0.290 4.750 4.460 -0.000 0.000 0.321 120 C C 0.755 175.695 174.990 -0.082 0.000 1.102 120 C CA -1.477 57.471 59.018 -0.117 0.000 1.413 120 C CB -0.705 26.950 27.740 -0.143 0.000 1.952 120 C HN 0.675 nan 8.230 nan 0.000 0.428 121 S N 2.921 118.584 115.700 -0.062 0.000 2.519 121 S HA 0.394 4.864 4.470 -0.000 0.000 0.320 121 S C -0.438 174.142 174.600 -0.033 0.000 1.179 121 S CA -0.094 58.079 58.200 -0.045 0.000 1.173 121 S CB -0.558 62.622 63.200 -0.034 0.000 1.224 121 S HN 0.666 nan 8.310 nan 0.000 0.542 122 L N 3.130 124.331 121.223 -0.037 0.000 2.313 122 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 122 L C 0.393 177.249 176.870 -0.023 0.000 1.028 122 L CA -0.405 54.420 54.840 -0.025 0.000 0.871 122 L CB 0.451 42.487 42.059 -0.038 0.000 1.242 122 L HN 0.577 nan 8.230 nan 0.000 0.434 123 E N 1.004 121.198 120.200 -0.011 0.000 2.280 123 E HA 0.096 4.446 4.350 -0.000 0.000 0.264 123 E C 0.045 176.641 176.600 -0.006 0.000 1.064 123 E CA -0.777 55.616 56.400 -0.011 0.000 0.900 123 E CB 1.423 31.118 29.700 -0.008 0.000 1.123 123 E HN 0.451 nan 8.360 nan 0.000 0.418 124 D N 0.738 121.131 120.400 -0.011 0.000 2.149 124 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 124 D C 1.745 178.050 176.300 0.007 0.000 1.001 124 D CA 1.652 55.648 54.000 -0.007 0.000 0.849 124 D CB -0.346 40.448 40.800 -0.010 0.000 0.939 124 D HN 0.272 nan 8.370 nan 0.000 0.449 125 S N 0.823 116.528 115.700 0.008 0.000 2.365 125 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 125 S C 1.844 176.461 174.600 0.028 0.000 1.039 125 S CA 0.958 59.167 58.200 0.015 0.000 1.033 125 S CB -0.267 62.940 63.200 0.011 0.000 0.887 125 S HN 0.236 nan 8.310 nan 0.000 0.447 126 Q N 0.218 120.037 119.800 0.031 0.000 2.230 126 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 126 Q C 2.167 178.220 176.000 0.088 0.000 0.963 126 Q CA 0.624 56.458 55.803 0.051 0.000 0.866 126 Q CB -0.360 28.406 28.738 0.047 0.000 0.931 126 Q HN 0.441 nan 8.270 nan 0.000 0.452 127 I N 1.376 121.990 120.570 0.073 0.000 2.233 127 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 127 I C 1.942 178.147 176.117 0.146 0.000 1.093 127 I CA 1.247 62.616 61.300 0.115 0.000 1.380 127 I CB -0.932 37.070 38.000 0.002 0.000 1.067 127 I HN 0.202 nan 8.210 nan 0.000 0.413 128 E N 0.534 120.781 120.200 0.078 0.000 2.338 128 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 128 E C 1.961 178.594 176.600 0.054 0.000 1.007 128 E CA 0.604 57.044 56.400 0.066 0.000 0.849 128 E CB -0.070 29.651 29.700 0.036 0.000 0.774 128 E HN 0.499 nan 8.360 nan 0.000 0.506 129 K N 0.499 120.931 120.400 0.053 0.000 2.098 129 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 129 K C 2.016 178.622 176.600 0.009 0.000 1.051 129 K CA 0.499 56.804 56.287 0.029 0.000 0.957 129 K CB 0.207 32.725 32.500 0.030 0.000 0.738 129 K HN -0.144 nan 8.250 nan 0.000 0.447 130 E N 0.976 121.192 120.200 0.025 0.000 2.077 130 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 130 E C 1.836 178.301 176.600 -0.226 0.000 0.989 130 E CA 1.095 57.438 56.400 -0.095 0.000 0.800 130 E CB -0.027 29.650 29.700 -0.038 0.000 0.746 130 E HN 0.122 nan 8.360 nan 0.000 0.452 131 R N 0.506 120.984 120.500 -0.036 0.000 2.122 131 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 131 R C 1.866 178.113 176.300 -0.087 0.000 1.129 131 R CA 2.086 58.169 56.100 -0.029 0.000 0.925 131 R CB -0.277 30.094 30.300 0.119 0.000 0.850 131 R HN 0.145 nan 8.270 nan 0.000 0.431 132 D N -0.392 119.986 120.400 -0.036 0.000 2.149 132 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 132 D C 1.894 178.159 176.300 -0.058 0.000 1.001 132 D CA 1.327 55.308 54.000 -0.033 0.000 0.849 132 D CB -0.342 40.450 40.800 -0.014 0.000 0.939 132 D HN 0.099 nan 8.370 nan 0.000 0.449 133 V N 1.037 120.899 119.914 -0.086 0.000 2.261 133 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 133 V C 2.368 178.390 176.094 -0.120 0.000 1.047 133 V CA 1.005 63.255 62.300 -0.083 0.000 1.015 133 V CB -0.228 31.555 31.823 -0.067 0.000 0.642 133 V HN 0.106 nan 8.190 nan 0.000 0.446 134 I N -0.326 120.087 120.570 -0.262 0.000 2.069 134 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 134 I C 2.392 178.447 176.117 -0.102 0.000 1.053 134 I CA 1.587 62.733 61.300 -0.257 0.000 1.311 134 I CB -1.476 36.228 38.000 -0.495 0.000 1.030 134 I HN 0.220 nan 8.210 nan 0.000 0.398 135 L N -0.147 121.022 121.223 -0.091 0.000 2.064 135 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 135 L C 2.670 179.524 176.870 -0.026 0.000 1.077 135 L CA 1.854 56.670 54.840 -0.040 0.000 0.766 135 L CB -0.609 41.436 42.059 -0.024 0.000 0.890 135 L HN 0.418 nan 8.230 nan 0.000 0.435 136 Q N -0.350 119.434 119.800 -0.027 0.000 2.119 136 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 136 Q C 2.065 178.063 176.000 -0.004 0.000 0.972 136 Q CA 1.313 57.108 55.803 -0.013 0.000 0.847 136 Q CB 0.114 28.846 28.738 -0.010 0.000 0.903 136 Q HN 0.538 nan 8.270 nan 0.000 0.433 137 E N 0.663 120.866 120.200 0.006 0.000 2.023 137 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 137 E C 2.220 178.824 176.600 0.008 0.000 1.003 137 E CA 1.199 57.619 56.400 0.033 0.000 0.809 137 E CB -0.356 29.409 29.700 0.109 0.000 0.755 137 E HN 0.407 nan 8.360 nan 0.000 0.449 138 L N 0.938 122.158 121.223 -0.004 0.000 2.010 138 L HA -0.320 4.020 4.340 -0.000 0.000 0.219 138 L C 2.896 179.751 176.870 -0.025 0.000 1.077 138 L CA 1.878 56.702 54.840 -0.026 0.000 0.773 138 L CB -0.725 41.319 42.059 -0.024 0.000 0.892 138 L HN 0.305 nan 8.230 nan 0.000 0.436 139 Q N -0.196 119.595 119.800 -0.014 0.000 2.112 139 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 139 Q C 2.044 178.032 176.000 -0.020 0.000 0.987 139 Q CA 1.985 57.781 55.803 -0.011 0.000 0.858 139 Q CB 0.068 28.803 28.738 -0.004 0.000 0.905 139 Q HN 0.552 nan 8.270 nan 0.000 0.420 140 E N -0.203 119.986 120.200 -0.019 0.000 2.072 140 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 140 E C 1.761 178.333 176.600 -0.047 0.000 0.985 140 E CA 1.041 57.426 56.400 -0.026 0.000 0.801 140 E CB -0.024 29.668 29.700 -0.013 0.000 0.750 140 E HN 0.401 nan 8.360 nan 0.000 0.452 141 N N 1.458 120.126 118.700 -0.053 0.000 2.149 141 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 141 N C 1.159 176.600 175.510 -0.115 0.000 1.019 141 N CA 1.122 54.121 53.050 -0.086 0.000 0.857 141 N CB -0.292 38.138 38.487 -0.096 0.000 0.997 141 N HN 0.124 nan 8.380 nan 0.000 0.426 142 D N -0.487 119.857 120.400 -0.093 0.000 2.311 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 142 D C 1.027 177.240 176.300 -0.145 0.000 0.972 142 D CA 0.942 54.877 54.000 -0.109 0.000 0.887 142 D CB -0.350 40.426 40.800 -0.039 0.000 0.915 142 D HN 0.194 nan 8.370 nan 0.000 0.497 143 T N -0.626 113.860 114.554 -0.113 0.000 3.194 143 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 143 T C 0.421 175.029 174.700 -0.153 0.000 1.132 143 T CA 0.077 62.110 62.100 -0.112 0.000 1.028 143 T CB -0.048 68.784 68.868 -0.061 0.000 0.976 143 T HN -0.064 nan 8.240 nan 0.000 0.535 144 S N 0.432 116.007 115.700 -0.209 0.000 2.667 144 S HA 0.398 4.868 4.470 -0.000 0.000 0.304 144 S C 1.163 175.540 174.600 -0.372 0.000 1.135 144 S CA -0.729 57.339 58.200 -0.221 0.000 1.125 144 S CB 0.531 63.637 63.200 -0.157 0.000 0.996 144 S HN 0.276 nan 8.310 nan 0.000 0.474 145 M N 3.368 122.662 119.600 -0.510 0.000 2.080 145 M HA -0.096 4.384 4.480 -0.000 0.000 0.260 145 M C 2.357 178.227 176.300 -0.715 0.000 1.068 145 M CA 1.629 56.423 55.300 -0.843 0.000 1.109 145 M CB -0.289 31.640 32.600 -1.118 0.000 1.342 145 M HN 0.777 nan 8.290 nan 0.000 0.405 146 R N 0.447 120.665 120.500 -0.470 0.000 2.105 146 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 146 R C 1.301 177.596 176.300 -0.007 0.000 1.135 146 R CA 2.132 58.210 56.100 -0.037 0.000 0.967 146 R CB -0.170 30.245 30.300 0.192 0.000 0.861 146 R HN 0.295 nan 8.270 nan 0.000 0.442 147 D N -0.497 119.829 120.400 -0.123 0.000 2.162 147 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 147 D C 1.912 178.096 176.300 -0.193 0.000 0.967 147 D CA 1.037 54.959 54.000 -0.129 0.000 0.840 147 D CB 0.069 40.778 40.800 -0.153 0.000 0.972 147 D HN 0.094 nan 8.370 nan 0.000 0.482 148 V N 0.272 119.988 119.914 -0.330 0.000 2.270 148 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 148 V C 2.569 178.326 176.094 -0.562 0.000 1.043 148 V CA 0.984 62.983 62.300 -0.501 0.000 1.014 148 V CB -0.607 30.800 31.823 -0.693 0.000 0.645 148 V HN 0.056 nan 8.190 nan 0.000 0.447 149 V N -0.732 118.954 119.914 -0.381 0.000 2.295 149 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 149 V C 2.236 178.276 176.094 -0.091 0.000 1.049 149 V CA 2.270 64.447 62.300 -0.205 0.000 1.024 149 V CB -0.571 31.201 31.823 -0.085 0.000 0.648 149 V HN 0.468 nan 8.190 nan 0.000 0.447 150 F N 0.527 120.399 119.950 -0.129 0.000 2.216 150 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 150 F C 2.269 178.099 175.800 0.050 0.000 1.085 150 F CA 1.519 59.480 58.000 -0.064 0.000 1.326 150 F CB -0.522 38.377 39.000 -0.168 0.000 1.027 150 F HN 0.255 nan 8.300 nan 0.000 0.497 151 N N -0.200 118.568 118.700 0.114 0.000 2.004 151 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 151 N C 1.783 177.472 175.510 0.299 0.000 1.064 151 N CA 1.643 54.758 53.050 0.108 0.000 0.855 151 N CB -1.174 37.333 38.487 0.033 0.000 1.056 151 N HN 0.087 nan 8.380 nan 0.000 0.423 152 Y N 1.171 121.533 120.300 0.103 0.000 2.110 152 Y HA -0.266 4.284 4.550 -0.000 0.000 0.258 152 Y C 2.433 178.409 175.900 0.127 0.000 1.271 152 Y CA 0.881 59.048 58.100 0.111 0.000 1.080 152 Y CB -1.390 37.141 38.460 0.119 0.000 0.892 152 Y HN 0.062 nan 8.280 nan 0.000 0.510 153 L N 0.032 121.434 121.223 0.297 0.000 1.963 153 L HA -0.291 4.049 4.340 -0.000 0.000 0.220 153 L C 2.514 179.536 176.870 0.253 0.000 1.076 153 L CA 2.265 57.224 54.840 0.198 0.000 0.772 153 L CB -1.364 40.745 42.059 0.082 0.000 0.892 153 L HN 0.381 nan 8.230 nan 0.000 0.435 154 H N -0.931 118.279 119.070 0.233 0.000 2.353 154 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 154 H C 1.991 177.543 175.328 0.373 0.000 1.103 154 H CA 1.413 57.686 56.048 0.375 0.000 1.293 154 H CB -0.150 29.698 29.762 0.142 0.000 1.372 154 H HN 0.557 nan 8.280 nan 0.000 0.501 155 A N 0.221 123.248 122.820 0.344 0.000 1.972 155 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 155 A C 2.509 180.188 177.584 0.157 0.000 1.169 155 A CA 1.950 54.118 52.037 0.217 0.000 0.635 155 A CB -0.556 18.532 19.000 0.146 0.000 0.810 155 A HN 0.324 nan 8.150 nan 0.000 0.446 156 T N -0.948 113.684 114.554 0.130 0.000 3.009 156 T HA 0.263 4.613 4.350 -0.000 0.000 0.258 156 T C 1.999 176.698 174.700 -0.001 0.000 1.063 156 T CA 0.951 63.078 62.100 0.045 0.000 1.139 156 T CB -0.058 68.833 68.868 0.038 0.000 0.890 156 T HN 0.515 nan 8.240 nan 0.000 0.471 157 A N 0.061 122.868 122.820 -0.021 0.000 2.081 157 A HA 0.302 4.621 4.320 -0.000 0.000 0.214 157 A C 0.959 178.216 177.584 -0.544 0.000 1.158 157 A CA 0.479 52.349 52.037 -0.279 0.000 0.724 157 A CB -0.315 18.448 19.000 -0.394 0.000 0.826 157 A HN 0.490 nan 8.150 nan 0.000 0.463 158 F N 0.758 120.678 119.950 -0.050 0.000 2.772 158 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 158 F C 0.483 176.267 175.800 -0.027 0.000 1.136 158 F CA -0.715 57.252 58.000 -0.056 0.000 1.322 158 F CB 0.017 39.006 39.000 -0.019 0.000 0.967 158 F HN 0.282 nan 8.300 nan 0.000 0.513 159 Q N -0.011 119.837 119.800 0.080 0.000 2.274 159 Q HA 0.439 4.779 4.340 -0.000 0.000 0.280 159 Q C 0.981 177.005 176.000 0.040 0.000 1.047 159 Q CA 0.427 56.261 55.803 0.051 0.000 0.907 159 Q CB 0.654 29.397 28.738 0.009 0.000 1.171 159 Q HN 0.441 nan 8.270 nan 0.000 0.381 160 G N 1.903 110.728 108.800 0.041 0.000 2.204 160 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 160 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 160 G C -0.113 174.814 174.900 0.045 0.000 1.062 160 G CA 0.076 45.195 45.100 0.032 0.000 0.798 160 G HN 1.238 nan 8.290 nan 0.000 0.496 161 T N -4.154 110.437 114.554 0.062 0.000 2.889 161 T HA 0.696 5.046 4.350 -0.000 0.000 0.315 161 T C -1.760 172.954 174.700 0.023 0.000 1.291 161 T CA -0.881 61.252 62.100 0.056 0.000 1.028 161 T CB 2.655 71.580 68.868 0.095 0.000 1.235 161 T HN -0.144 nan 8.240 nan 0.000 0.491 162 P HA -0.042 nan 4.420 nan 0.000 0.219 162 P C 1.465 178.708 177.300 -0.094 0.000 1.146 162 P CA 0.187 63.262 63.100 -0.043 0.000 0.808 162 P CB 0.077 31.746 31.700 -0.052 0.000 0.779 163 L N -0.557 120.589 121.223 -0.129 0.000 2.291 163 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 163 L C 1.716 178.416 176.870 -0.283 0.000 1.120 163 L CA 1.193 55.865 54.840 -0.279 0.000 0.799 163 L CB -1.698 40.105 42.059 -0.427 0.000 0.925 163 L HN -0.136 nan 8.230 nan 0.000 0.446 164 A N -0.263 122.502 122.820 -0.093 0.000 2.359 164 A HA 0.138 4.458 4.320 -0.000 0.000 0.240 164 A C 0.631 178.214 177.584 -0.001 0.000 1.306 164 A CA -0.369 51.682 52.037 0.023 0.000 0.898 164 A CB -0.685 18.412 19.000 0.163 0.000 0.956 164 A HN 0.612 nan 8.150 nan 0.000 0.497 165 Q N -0.312 119.451 119.800 -0.062 0.000 2.226 165 Q HA 0.563 4.903 4.340 -0.000 0.000 0.256 165 Q C -0.160 175.786 176.000 -0.089 0.000 0.962 165 Q CA -0.580 55.193 55.803 -0.049 0.000 0.887 165 Q CB 1.016 29.729 28.738 -0.042 0.000 1.282 165 Q HN 0.166 nan 8.270 nan 0.000 0.449 166 S N 0.920 116.575 115.700 -0.076 0.000 2.549 166 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 166 S C 1.020 175.529 174.600 -0.151 0.000 1.320 166 S CA -0.554 57.571 58.200 -0.124 0.000 1.058 166 S CB 0.697 63.833 63.200 -0.106 0.000 0.882 166 S HN 0.525 nan 8.310 nan 0.000 0.498 167 V N 5.038 124.834 119.914 -0.198 0.000 2.407 167 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 167 V C 2.299 178.218 176.094 -0.291 0.000 1.055 167 V CA 2.400 64.589 62.300 -0.185 0.000 1.049 167 V CB -1.013 30.701 31.823 -0.181 0.000 0.662 167 V HN 0.948 nan 8.190 nan 0.000 0.455 168 E N 0.556 120.483 120.200 -0.455 0.000 2.204 168 E HA 0.173 4.523 4.350 -0.000 0.000 0.195 168 E C 1.208 177.670 176.600 -0.229 0.000 0.990 168 E CA 0.592 56.618 56.400 -0.623 0.000 0.821 168 E CB -0.254 29.142 29.700 -0.507 0.000 0.750 168 E HN 0.660 nan 8.360 nan 0.000 0.477 169 G N 1.940 110.653 108.800 -0.145 0.000 2.755 169 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 169 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 169 G C -2.664 172.216 174.900 -0.034 0.000 1.427 169 G CA -0.817 44.250 45.100 -0.054 0.000 0.873 169 G HN -0.051 nan 8.290 nan 0.000 0.580 170 P HA 0.095 nan 4.420 nan 0.000 0.264 170 P C 1.378 178.685 177.300 0.012 0.000 1.173 170 P CA 0.651 63.754 63.100 0.004 0.000 0.761 170 P CB 0.642 32.348 31.700 0.010 0.000 0.794 171 S N 3.000 118.707 115.700 0.012 0.000 2.363 171 S HA -0.263 4.207 4.470 -0.000 0.000 0.218 171 S C 1.590 176.204 174.600 0.023 0.000 1.035 171 S CA 1.538 59.746 58.200 0.013 0.000 1.043 171 S CB -1.269 61.939 63.200 0.015 0.000 0.986 171 S HN 0.687 nan 8.310 nan 0.000 0.423 172 E N 1.412 121.626 120.200 0.024 0.000 2.409 172 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 172 E C 1.236 177.857 176.600 0.035 0.000 1.024 172 E CA 0.908 57.325 56.400 0.027 0.000 0.861 172 E CB -0.513 29.199 29.700 0.021 0.000 0.788 172 E HN 0.443 nan 8.360 nan 0.000 0.521 173 N N 0.633 119.356 118.700 0.039 0.000 2.512 173 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 173 N C 1.540 177.099 175.510 0.083 0.000 1.073 173 N CA 0.384 53.462 53.050 0.046 0.000 0.911 173 N CB 0.322 38.832 38.487 0.038 0.000 0.964 173 N HN 0.096 nan 8.380 nan 0.000 0.447 174 V N 0.326 120.306 119.914 0.109 0.000 2.591 174 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 174 V C 2.402 178.601 176.094 0.175 0.000 1.053 174 V CA 1.242 63.660 62.300 0.197 0.000 1.068 174 V CB -0.134 31.750 31.823 0.101 0.000 0.689 174 V HN 0.179 nan 8.190 nan 0.000 0.462 175 R N -0.280 120.274 120.500 0.090 0.000 2.052 175 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 175 R C 2.487 178.813 176.300 0.044 0.000 1.145 175 R CA 1.317 57.454 56.100 0.062 0.000 0.952 175 R CB -0.181 30.142 30.300 0.038 0.000 0.847 175 R HN 0.307 nan 8.270 nan 0.000 0.431 176 K N 0.206 120.625 120.400 0.032 0.000 2.026 176 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 176 K C 0.196 176.792 176.600 -0.007 0.000 1.048 176 K CA 0.310 56.605 56.287 0.012 0.000 0.929 176 K CB -0.374 32.133 32.500 0.012 0.000 0.713 176 K HN 0.008 nan 8.250 nan 0.000 0.439 177 L N 2.693 123.910 121.223 -0.010 0.000 2.906 177 L HA -0.133 4.207 4.340 -0.000 0.000 0.292 177 L C 0.402 177.207 176.870 -0.107 0.000 1.130 177 L CA 0.871 55.670 54.840 -0.068 0.000 0.940 177 L CB -0.781 41.209 42.059 -0.116 0.000 1.336 177 L HN 0.086 nan 8.230 nan 0.000 0.469 178 S N 4.742 120.391 115.700 -0.086 0.000 2.531 178 S HA 0.186 4.656 4.470 -0.000 0.000 0.279 178 S C 1.536 176.065 174.600 -0.119 0.000 1.305 178 S CA 0.002 58.153 58.200 -0.082 0.000 1.058 178 S CB 0.592 63.763 63.200 -0.049 0.000 0.899 178 S HN 0.709 nan 8.310 nan 0.000 0.493 179 R N 3.719 124.151 120.500 -0.115 0.000 2.211 179 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 179 R C 1.870 178.111 176.300 -0.098 0.000 1.144 179 R CA 1.819 57.844 56.100 -0.126 0.000 0.992 179 R CB -0.889 29.357 30.300 -0.089 0.000 0.869 179 R HN 0.625 nan 8.270 nan 0.000 0.462 180 A N 1.078 123.856 122.820 -0.070 0.000 2.016 180 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 180 A C 1.184 178.745 177.584 -0.037 0.000 1.162 180 A CA 1.168 53.175 52.037 -0.049 0.000 0.662 180 A CB -0.139 18.840 19.000 -0.035 0.000 0.812 180 A HN 0.337 nan 8.150 nan 0.000 0.450 181 D N 0.535 120.909 120.400 -0.044 0.000 2.183 181 D HA -0.078 4.561 4.640 -0.000 0.000 0.203 181 D C 1.880 178.185 176.300 0.009 0.000 0.969 181 D CA 0.883 54.874 54.000 -0.015 0.000 0.842 181 D CB -0.334 40.446 40.800 -0.034 0.000 0.957 181 D HN 0.513 nan 8.370 nan 0.000 0.484 182 L N 0.680 121.870 121.223 -0.055 0.000 2.093 182 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 182 L C 2.351 179.251 176.870 0.049 0.000 1.085 182 L CA 1.176 56.006 54.840 -0.016 0.000 0.755 182 L CB -1.247 40.742 42.059 -0.116 0.000 0.904 182 L HN -0.010 nan 8.230 nan 0.000 0.435 183 T N -0.458 114.090 114.554 -0.009 0.000 2.595 183 T HA -0.198 4.152 4.350 -0.000 0.000 0.264 183 T C 1.701 176.399 174.700 -0.004 0.000 1.058 183 T CA 1.515 63.599 62.100 -0.027 0.000 1.166 183 T CB -0.383 68.456 68.868 -0.048 0.000 0.863 183 T HN 0.373 nan 8.240 nan 0.000 0.415 184 E N 0.220 120.428 120.200 0.013 0.000 2.065 184 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 184 E C 1.981 178.608 176.600 0.045 0.000 1.016 184 E CA 1.671 58.079 56.400 0.013 0.000 0.818 184 E CB -0.442 29.276 29.700 0.029 0.000 0.749 184 E HN 0.537 nan 8.360 nan 0.000 0.453 185 Y N 1.465 121.788 120.300 0.038 0.000 1.993 185 Y HA -0.314 4.236 4.550 -0.000 0.000 0.267 185 Y C 2.264 178.274 175.900 0.183 0.000 1.155 185 Y CA 1.914 60.118 58.100 0.175 0.000 1.105 185 Y CB -0.688 37.870 38.460 0.165 0.000 0.960 185 Y HN -0.064 nan 8.280 nan 0.000 0.486 186 L N -0.323 120.936 121.223 0.061 0.000 1.971 186 L HA -0.330 4.010 4.340 -0.000 0.000 0.215 186 L C 2.926 179.746 176.870 -0.084 0.000 1.072 186 L CA 2.201 56.972 54.840 -0.116 0.000 0.758 186 L CB -1.289 40.649 42.059 -0.203 0.000 0.889 186 L HN 0.410 nan 8.230 nan 0.000 0.433 187 S N -0.013 115.629 115.700 -0.096 0.000 2.372 187 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 187 S C 2.160 176.687 174.600 -0.121 0.000 1.044 187 S CA 1.918 60.056 58.200 -0.102 0.000 1.050 187 S CB -0.298 62.843 63.200 -0.097 0.000 0.901 187 S HN 0.381 nan 8.310 nan 0.000 0.447 188 R N -0.701 119.668 120.500 -0.217 0.000 2.153 188 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 188 R C 2.081 178.111 176.300 -0.450 0.000 1.072 188 R CA 1.427 57.310 56.100 -0.361 0.000 0.990 188 R CB -0.286 29.686 30.300 -0.546 0.000 0.889 188 R HN 0.670 nan 8.270 nan 0.000 0.452 189 H N -2.171 116.785 119.070 -0.191 0.000 2.885 189 H HA 0.099 4.655 4.556 -0.000 0.000 0.260 189 H C 0.890 176.124 175.328 -0.156 0.000 0.985 189 H CA 0.251 56.143 56.048 -0.261 0.000 1.210 189 H CB 0.401 29.860 29.762 -0.504 0.000 1.466 189 H HN 0.151 nan 8.280 nan 0.000 0.493 190 Y N 2.708 122.935 120.300 -0.123 0.000 2.561 190 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 190 Y C 0.969 176.845 175.900 -0.041 0.000 1.141 190 Y CA 0.006 58.066 58.100 -0.068 0.000 1.303 190 Y CB 0.073 38.502 38.460 -0.052 0.000 1.015 190 Y HN 0.067 nan 8.280 nan 0.000 0.547 191 K N 1.042 121.475 120.400 0.056 0.000 2.366 191 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 191 K C 0.470 177.077 176.600 0.012 0.000 1.098 191 K CA 0.136 56.448 56.287 0.041 0.000 1.087 191 K CB 0.369 32.884 32.500 0.025 0.000 0.901 191 K HN 0.058 nan 8.250 nan 0.000 0.463 192 A N 4.830 127.663 122.820 0.021 0.000 2.455 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.244 192 A C -1.176 176.411 177.584 0.005 0.000 1.099 192 A CA -1.153 50.887 52.037 0.004 0.000 0.786 192 A CB -0.298 18.708 19.000 0.010 0.000 1.051 192 A HN 0.667 nan 8.150 nan 0.000 0.508 193 P HA -0.154 nan 4.420 nan 0.000 0.229 193 P C 1.240 178.536 177.300 -0.006 0.000 1.150 193 P CA 0.776 63.875 63.100 -0.002 0.000 0.765 193 P CB -0.058 31.642 31.700 0.000 0.000 0.783 194 R N -0.349 120.140 120.500 -0.017 0.000 2.122 194 R HA -0.096 4.244 4.340 -0.000 0.000 0.236 194 R C 1.438 177.718 176.300 -0.033 0.000 1.129 194 R CA 1.078 57.157 56.100 -0.035 0.000 0.925 194 R CB -1.578 28.668 30.300 -0.089 0.000 0.850 194 R HN 0.323 nan 8.270 nan 0.000 0.431 195 M N 1.236 120.812 119.600 -0.041 0.000 2.235 195 M HA -0.019 4.461 4.480 -0.000 0.000 0.316 195 M C 0.023 176.331 176.300 0.013 0.000 1.035 195 M CA 0.743 56.033 55.300 -0.016 0.000 1.084 195 M CB 0.217 32.817 32.600 0.000 0.000 1.529 195 M HN -0.127 nan 8.290 nan 0.000 0.440 196 V N 3.487 123.431 119.914 0.049 0.000 2.760 196 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 196 V C -0.893 175.249 176.094 0.080 0.000 1.077 196 V CA -0.912 61.410 62.300 0.038 0.000 0.910 196 V CB 2.563 34.386 31.823 0.000 0.000 1.008 196 V HN 0.623 nan 8.190 nan 0.000 0.424 197 L N 5.231 126.480 121.223 0.043 0.000 2.277 197 L HA 0.868 5.208 4.340 -0.000 0.000 0.284 197 L C 0.134 177.008 176.870 0.007 0.000 1.028 197 L CA 0.097 54.969 54.840 0.054 0.000 0.835 197 L CB 0.442 42.514 42.059 0.022 0.000 1.215 197 L HN 0.829 nan 8.230 nan 0.000 0.425 198 A N 4.356 127.173 122.820 -0.005 0.000 2.312 198 A HA 1.051 5.371 4.320 -0.000 0.000 0.310 198 A C -0.750 176.798 177.584 -0.059 0.000 1.139 198 A CA 0.060 52.032 52.037 -0.108 0.000 0.886 198 A CB 1.639 20.429 19.000 -0.350 0.000 1.350 198 A HN 1.408 nan 8.150 nan 0.000 0.479 199 A N -1.740 121.029 122.820 -0.085 0.000 2.550 199 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 199 A C -0.689 176.872 177.584 -0.040 0.000 1.001 199 A CA 0.157 52.169 52.037 -0.040 0.000 0.660 199 A CB -0.167 18.839 19.000 0.011 0.000 1.308 199 A HN 2.600 nan 8.150 nan 0.000 0.426 200 A N -0.363 122.444 122.820 -0.022 0.000 2.479 200 A HA 1.137 5.456 4.320 -0.000 0.000 0.296 200 A C 0.717 178.302 177.584 0.002 0.000 1.121 200 A CA 0.393 52.417 52.037 -0.020 0.000 0.743 200 A CB 1.037 20.012 19.000 -0.042 0.000 1.323 200 A HN 3.004 nan 8.150 nan 0.000 0.415 201 G N -0.298 108.503 108.800 0.002 0.000 2.456 201 G HA2 0.322 4.282 3.960 -0.000 0.000 0.204 201 G HA3 0.322 4.282 3.960 -0.000 0.000 0.204 201 G C 0.836 175.742 174.900 0.011 0.000 1.193 201 G CA 0.370 45.476 45.100 0.009 0.000 1.220 201 G HN 1.907 nan 8.290 nan 0.000 0.565 202 G N 0.447 109.256 108.800 0.015 0.000 2.985 202 G HA2 0.513 4.473 3.960 -0.000 0.000 0.209 202 G HA3 0.513 4.473 3.960 -0.000 0.000 0.209 202 G C 0.783 175.691 174.900 0.014 0.000 1.165 202 G CA 0.609 45.717 45.100 0.014 0.000 0.776 202 G HN 0.686 nan 8.290 nan 0.000 0.541 203 L N -0.315 120.917 121.223 0.015 0.000 2.439 203 L HA 0.470 4.810 4.340 -0.000 0.000 0.259 203 L C 0.340 177.222 176.870 0.019 0.000 1.129 203 L CA -0.819 54.029 54.840 0.013 0.000 0.803 203 L CB 1.059 43.122 42.059 0.007 0.000 1.161 203 L HN 0.005 nan 8.230 nan 0.000 0.462 204 E N -0.629 119.580 120.200 0.014 0.000 2.146 204 E HA 0.051 4.401 4.350 -0.000 0.000 0.282 204 E C 0.494 177.113 176.600 0.031 0.000 0.989 204 E CA -0.460 55.957 56.400 0.028 0.000 0.799 204 E CB 0.922 30.631 29.700 0.015 0.000 1.088 204 E HN 0.585 nan 8.360 nan 0.000 0.397 205 H N 5.483 124.541 119.070 -0.020 0.000 2.289 205 H HA -0.216 4.340 4.556 -0.000 0.000 0.294 205 H C 2.050 177.365 175.328 -0.022 0.000 1.095 205 H CA 2.594 58.627 56.048 -0.025 0.000 1.256 205 H CB 0.230 29.974 29.762 -0.030 0.000 1.359 205 H HN 0.557 nan 8.280 nan 0.000 0.487 206 R N 0.480 121.001 120.500 0.036 0.000 2.159 206 R HA -0.292 4.048 4.340 -0.000 0.000 0.252 206 R C 2.385 178.639 176.300 -0.077 0.000 1.144 206 R CA 2.535 58.631 56.100 -0.006 0.000 0.961 206 R CB -0.551 29.761 30.300 0.021 0.000 0.877 206 R HN 0.677 nan 8.270 nan 0.000 0.444 207 Q N -0.338 119.420 119.800 -0.070 0.000 2.187 207 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 207 Q C 2.131 178.070 176.000 -0.102 0.000 0.957 207 Q CA 0.697 56.461 55.803 -0.066 0.000 0.857 207 Q CB -0.023 28.693 28.738 -0.037 0.000 0.929 207 Q HN 0.281 nan 8.270 nan 0.000 0.453 208 L N 1.076 122.203 121.223 -0.159 0.000 1.976 208 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 208 L C 2.205 178.957 176.870 -0.195 0.000 1.071 208 L CA 1.536 56.271 54.840 -0.176 0.000 0.746 208 L CB -1.364 40.567 42.059 -0.214 0.000 0.890 208 L HN 0.416 nan 8.230 nan 0.000 0.432 209 L N 0.138 121.185 121.223 -0.294 0.000 1.991 209 L HA -0.302 4.038 4.340 -0.000 0.000 0.221 209 L C 2.284 179.082 176.870 -0.120 0.000 1.079 209 L CA 2.319 57.030 54.840 -0.215 0.000 0.778 209 L CB -1.115 40.829 42.059 -0.192 0.000 0.893 209 L HN 0.390 nan 8.230 nan 0.000 0.437 210 D N -0.750 119.589 120.400 -0.100 0.000 2.084 210 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 210 D C 2.234 178.495 176.300 -0.065 0.000 0.990 210 D CA 1.146 55.107 54.000 -0.066 0.000 0.826 210 D CB -0.461 40.310 40.800 -0.048 0.000 0.971 210 D HN 0.224 nan 8.370 nan 0.000 0.453 211 L N 1.266 122.449 121.223 -0.067 0.000 2.189 211 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 211 L C 0.630 177.460 176.870 -0.067 0.000 1.097 211 L CA 0.463 55.270 54.840 -0.053 0.000 0.764 211 L CB -1.531 40.501 42.059 -0.044 0.000 0.900 211 L HN -0.137 nan 8.230 nan 0.000 0.436 212 A N 1.359 124.128 122.820 -0.086 0.000 2.540 212 A HA 0.026 4.346 4.320 -0.000 0.000 0.264 212 A C 0.343 177.825 177.584 -0.171 0.000 1.080 212 A CA -0.275 51.698 52.037 -0.107 0.000 0.776 212 A CB -0.364 18.577 19.000 -0.098 0.000 1.011 212 A HN 0.420 nan 8.150 nan 0.000 0.514 213 Q N 2.912 122.564 119.800 -0.246 0.000 2.276 213 Q HA 0.035 4.375 4.340 -0.000 0.000 0.267 213 Q C -0.376 175.156 176.000 -0.780 0.000 1.135 213 Q CA 0.482 55.916 55.803 -0.615 0.000 0.910 213 Q CB 0.051 28.421 28.738 -0.612 0.000 1.271 213 Q HN 0.610 nan 8.270 nan 0.000 0.417 214 K N 3.890 123.973 120.400 -0.528 0.000 2.121 214 K HA 0.066 4.386 4.320 -0.000 0.000 0.235 214 K C 0.102 176.651 176.600 -0.086 0.000 1.200 214 K CA -0.142 56.001 56.287 -0.240 0.000 1.115 214 K CB 0.143 32.586 32.500 -0.096 0.000 1.474 214 K HN 0.459 nan 8.250 nan 0.000 0.295 215 H N 0.121 119.206 119.070 0.026 0.000 2.594 215 H HA 0.238 4.794 4.556 -0.000 0.000 0.274 215 H C -0.277 175.122 175.328 0.118 0.000 0.982 215 H CA 0.128 56.215 56.048 0.065 0.000 1.228 215 H CB 0.401 30.221 29.762 0.097 0.000 1.447 215 H HN 0.268 nan 8.280 nan 0.000 0.485 216 F N -0.043 119.958 119.950 0.085 0.000 2.619 216 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 216 F C -0.193 175.616 175.800 0.016 0.000 1.097 216 F CA -0.509 57.517 58.000 0.043 0.000 0.953 216 F CB 2.169 41.190 39.000 0.035 0.000 1.287 216 F HN -0.205 nan 8.300 nan 0.000 0.446 217 S N 0.240 116.016 115.700 0.127 0.000 2.810 217 S HA 0.654 5.124 4.470 -0.000 0.000 0.315 217 S C -0.412 174.248 174.600 0.100 0.000 1.138 217 S CA -0.577 57.659 58.200 0.059 0.000 0.889 217 S CB 1.683 64.857 63.200 -0.043 0.000 1.236 217 S HN 0.871 nan 8.310 nan 0.000 0.548 218 G N 1.099 109.927 108.800 0.046 0.000 2.428 218 G HA2 0.355 4.315 3.960 -0.000 0.000 0.293 218 G HA3 0.355 4.315 3.960 -0.000 0.000 0.293 218 G C -0.242 174.681 174.900 0.038 0.000 1.059 218 G CA -0.108 45.016 45.100 0.040 0.000 1.194 218 G HN 0.421 nan 8.290 nan 0.000 0.435 219 L N 3.046 124.306 121.223 0.062 0.000 2.919 219 L HA 0.280 4.620 4.340 -0.000 0.000 0.242 219 L C 0.633 177.525 176.870 0.035 0.000 1.366 219 L CA 0.172 55.047 54.840 0.058 0.000 1.212 219 L CB -0.929 41.186 42.059 0.093 0.000 1.604 219 L HN 0.329 nan 8.230 nan 0.000 0.433 220 S N -1.406 114.309 115.700 0.025 0.000 2.751 220 S HA 0.781 5.251 4.470 -0.000 0.000 0.310 220 S C 0.323 174.939 174.600 0.027 0.000 1.128 220 S CA -0.401 57.813 58.200 0.024 0.000 0.931 220 S CB 1.274 64.485 63.200 0.019 0.000 1.177 220 S HN 0.402 nan 8.310 nan 0.000 0.530 221 G N 0.533 109.358 108.800 0.041 0.000 2.614 221 G HA2 0.333 4.293 3.960 -0.000 0.000 0.239 221 G HA3 0.333 4.293 3.960 -0.000 0.000 0.239 221 G C 0.667 175.576 174.900 0.015 0.000 1.240 221 G CA 0.024 45.162 45.100 0.064 0.000 0.842 221 G HN 0.726 nan 8.290 nan 0.000 0.584 222 T N -1.962 112.590 114.554 -0.004 0.000 3.069 222 T HA 0.305 4.655 4.350 -0.000 0.000 0.252 222 T C 0.212 174.591 174.700 -0.535 0.000 1.053 222 T CA 0.332 62.260 62.100 -0.286 0.000 0.964 222 T CB -0.063 68.554 68.868 -0.418 0.000 1.005 222 T HN 0.435 nan 8.240 nan 0.000 0.532 223 Y N 0.168 120.476 120.300 0.013 0.000 2.944 223 Y HA 0.500 5.050 4.550 -0.000 0.000 0.312 223 Y C 1.293 177.204 175.900 0.018 0.000 1.417 223 Y CA -1.446 56.663 58.100 0.014 0.000 1.105 223 Y CB 0.416 38.884 38.460 0.013 0.000 1.364 223 Y HN -0.182 nan 8.280 nan 0.000 0.540 224 D N 0.426 120.954 120.400 0.214 0.000 2.224 224 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 224 D C 1.595 177.956 176.300 0.101 0.000 0.965 224 D CA 1.218 55.290 54.000 0.121 0.000 0.852 224 D CB 0.103 40.962 40.800 0.098 0.000 0.947 224 D HN 0.728 nan 8.370 nan 0.000 0.494 225 E N 0.251 120.517 120.200 0.110 0.000 2.208 225 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 225 E C 1.530 178.173 176.600 0.072 0.000 1.014 225 E CA 1.592 58.037 56.400 0.076 0.000 0.819 225 E CB -0.078 29.661 29.700 0.066 0.000 0.735 225 E HN 0.213 nan 8.360 nan 0.000 0.469 226 D N -0.357 120.091 120.400 0.080 0.000 2.144 226 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 226 D C 1.799 178.139 176.300 0.067 0.000 0.978 226 D CA 1.278 55.319 54.000 0.068 0.000 0.833 226 D CB -0.347 40.491 40.800 0.062 0.000 0.961 226 D HN 0.233 nan 8.370 nan 0.000 0.470 227 A N 0.527 123.388 122.820 0.068 0.000 2.117 227 A HA -0.165 4.155 4.320 -0.000 0.000 0.224 227 A C 1.319 178.942 177.584 0.064 0.000 1.167 227 A CA 1.343 53.419 52.037 0.065 0.000 0.664 227 A CB -1.301 17.737 19.000 0.062 0.000 0.811 227 A HN 0.352 nan 8.150 nan 0.000 0.470 228 V N -1.087 118.865 119.914 0.062 0.000 2.479 228 V HA 0.210 4.330 4.120 -0.000 0.000 0.284 228 V C -2.338 173.798 176.094 0.071 0.000 0.981 228 V CA -1.826 60.511 62.300 0.061 0.000 1.139 228 V CB -0.877 30.980 31.823 0.057 0.000 0.947 228 V HN 0.316 nan 8.190 nan 0.000 0.468 229 P HA 0.059 nan 4.420 nan 0.000 0.255 229 P C 1.022 178.376 177.300 0.089 0.000 1.173 229 P CA 0.424 63.573 63.100 0.081 0.000 0.780 229 P CB 0.431 32.176 31.700 0.075 0.000 0.758 230 T N 2.357 116.982 114.554 0.118 0.000 2.995 230 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 230 T C 1.012 175.763 174.700 0.086 0.000 1.091 230 T CA 0.859 63.046 62.100 0.145 0.000 1.128 230 T CB -0.336 68.683 68.868 0.252 0.000 0.891 230 T HN 0.339 nan 8.240 nan 0.000 0.492 231 L N 2.884 124.161 121.223 0.088 0.000 2.466 231 L HA 0.397 4.737 4.340 -0.000 0.000 0.248 231 L C 0.300 177.202 176.870 0.053 0.000 1.240 231 L CA -0.678 54.190 54.840 0.047 0.000 1.180 231 L CB -0.598 41.520 42.059 0.098 0.000 1.413 231 L HN -0.010 nan 8.230 nan 0.000 0.406 232 S N 0.255 115.974 115.700 0.031 0.000 2.513 232 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 232 S C -2.239 172.391 174.600 0.050 0.000 1.254 232 S CA -1.481 56.747 58.200 0.047 0.000 1.053 232 S CB 0.503 63.725 63.200 0.037 0.000 0.958 232 S HN 0.198 nan 8.310 nan 0.000 0.491 233 P HA 0.058 nan 4.420 nan 0.000 0.268 233 P C -0.768 176.582 177.300 0.083 0.000 1.189 233 P CA -0.330 62.835 63.100 0.107 0.000 0.771 233 P CB 0.147 31.930 31.700 0.140 0.000 0.822 234 C N 3.288 122.635 119.300 0.077 0.000 2.301 234 C HA 0.329 4.789 4.460 -0.000 0.000 0.323 234 C C 0.866 175.848 174.990 -0.012 0.000 1.265 234 C CA -0.640 58.410 59.018 0.054 0.000 1.503 234 C CB -0.339 27.460 27.740 0.099 0.000 2.195 234 C HN 0.631 nan 8.230 nan 0.000 0.477 235 R N 2.652 123.175 120.500 0.040 0.000 2.481 235 R HA -0.020 4.320 4.340 -0.000 0.000 0.291 235 R C -1.086 175.176 176.300 -0.064 0.000 0.934 235 R CA 0.668 56.803 56.100 0.059 0.000 1.116 235 R CB 0.132 30.461 30.300 0.048 0.000 0.895 235 R HN 0.578 nan 8.270 nan 0.000 0.410 236 F N 3.374 123.274 119.950 -0.084 0.000 2.445 236 F HA 0.200 4.726 4.527 -0.000 0.000 0.359 236 F C 0.368 176.081 175.800 -0.146 0.000 1.101 236 F CA 0.418 58.318 58.000 -0.167 0.000 1.177 236 F CB 1.772 40.695 39.000 -0.128 0.000 1.110 236 F HN 0.417 nan 8.300 nan 0.000 0.522 237 T N 2.730 117.236 114.554 -0.079 0.000 2.881 237 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 237 T C 0.123 174.789 174.700 -0.057 0.000 0.990 237 T CA -0.868 61.202 62.100 -0.050 0.000 0.976 237 T CB 1.436 70.267 68.868 -0.061 0.000 0.970 237 T HN 0.750 nan 8.240 nan 0.000 0.438 238 G N 2.146 110.931 108.800 -0.024 0.000 2.448 238 G HA2 0.491 4.451 3.960 -0.000 0.000 0.309 238 G HA3 0.491 4.451 3.960 -0.000 0.000 0.309 238 G C 0.277 175.117 174.900 -0.101 0.000 1.027 238 G CA -0.259 44.845 45.100 0.007 0.000 1.104 238 G HN 0.741 nan 8.290 nan 0.000 0.428 239 S N 1.631 117.283 115.700 -0.081 0.000 2.921 239 S HA 0.781 5.251 4.470 -0.000 0.000 0.315 239 S C -0.545 174.039 174.600 -0.027 0.000 1.087 239 S CA -0.668 57.427 58.200 -0.175 0.000 0.877 239 S CB 2.076 65.208 63.200 -0.113 0.000 1.340 239 S HN 0.620 nan 8.310 nan 0.000 0.622 240 Q N -0.458 119.328 119.800 -0.022 0.000 2.462 240 Q HA 0.608 4.948 4.340 -0.000 0.000 0.285 240 Q C -2.077 173.937 176.000 0.025 0.000 1.035 240 Q CA -0.736 55.117 55.803 0.084 0.000 0.799 240 Q CB 2.034 30.889 28.738 0.195 0.000 1.452 240 Q HN 0.782 nan 8.270 nan 0.000 0.404 241 I N 3.115 123.708 120.570 0.039 0.000 2.649 241 I HA 0.350 4.520 4.170 -0.000 0.000 0.275 241 I C -1.625 174.507 176.117 0.024 0.000 1.153 241 I CA -0.353 60.928 61.300 -0.032 0.000 1.069 241 I CB 0.396 38.314 38.000 -0.137 0.000 1.227 241 I HN 0.673 nan 8.210 nan 0.000 0.505 242 C N 5.424 124.747 119.300 0.038 0.000 2.295 242 C HA 0.532 4.992 4.460 -0.000 0.000 0.331 242 C C 0.088 175.133 174.990 0.092 0.000 1.280 242 C CA -0.475 58.597 59.018 0.090 0.000 1.746 242 C CB 0.144 27.930 27.740 0.077 0.000 2.328 242 C HN 0.640 nan 8.230 nan 0.000 0.521 243 H N 2.789 121.857 119.070 -0.004 0.000 2.716 243 H HA 0.375 4.931 4.556 -0.000 0.000 0.260 243 H C -0.213 174.955 175.328 -0.266 0.000 1.280 243 H CA -0.328 55.677 56.048 -0.071 0.000 1.506 243 H CB 0.123 29.968 29.762 0.140 0.000 1.514 243 H HN 0.748 nan 8.280 nan 0.000 0.502 244 R N 2.431 122.910 120.500 -0.035 0.000 2.265 244 R HA 0.280 4.620 4.340 -0.000 0.000 0.314 244 R C -0.550 175.610 176.300 -0.234 0.000 1.053 244 R CA -0.153 55.857 56.100 -0.149 0.000 0.931 244 R CB 0.597 30.872 30.300 -0.041 0.000 1.024 244 R HN 0.415 nan 8.270 nan 0.000 0.457 245 E N 3.973 123.971 120.200 -0.336 0.000 3.117 245 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 245 E C -0.766 175.770 176.600 -0.107 0.000 1.202 245 E CA -0.169 56.080 56.400 -0.252 0.000 0.853 245 E CB 0.927 30.363 29.700 -0.439 0.000 1.426 245 E HN 0.721 nan 8.360 nan 0.000 0.387 246 D N 0.632 120.991 120.400 -0.068 0.000 2.362 246 D HA -0.152 4.488 4.640 -0.000 0.000 0.215 246 D C 1.746 178.029 176.300 -0.028 0.000 0.978 246 D CA 1.436 55.408 54.000 -0.046 0.000 0.921 246 D CB 0.225 40.995 40.800 -0.050 0.000 0.895 246 D HN 0.587 nan 8.370 nan 0.000 0.494 247 G N -0.131 108.662 108.800 -0.012 0.000 2.408 247 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 247 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 247 G C 0.646 175.568 174.900 0.038 0.000 1.150 247 G CA -0.010 45.097 45.100 0.012 0.000 0.776 247 G HN 0.226 nan 8.290 nan 0.000 0.542 248 L N 0.960 122.225 121.223 0.071 0.000 2.426 248 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 248 L C -1.187 175.736 176.870 0.088 0.000 1.169 248 L CA -1.361 53.543 54.840 0.107 0.000 0.836 248 L CB 0.938 43.117 42.059 0.199 0.000 1.112 248 L HN 0.023 nan 8.230 nan 0.000 0.465 249 P HA 0.001 nan 4.420 nan 0.000 0.218 249 P C -0.001 177.362 177.300 0.106 0.000 1.149 249 P CA 1.179 64.329 63.100 0.082 0.000 0.817 249 P CB 0.366 32.109 31.700 0.072 0.000 0.785 250 L N -2.733 118.568 121.223 0.129 0.000 2.397 250 L HA 0.745 5.085 4.340 -0.000 0.000 0.251 250 L C -0.808 176.150 176.870 0.146 0.000 1.064 250 L CA -1.529 53.378 54.840 0.112 0.000 0.859 250 L CB 1.875 43.975 42.059 0.067 0.000 1.468 250 L HN -0.322 nan 8.230 nan 0.000 0.411 251 A N -0.505 122.362 122.820 0.079 0.000 2.343 251 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 251 A C -1.512 176.045 177.584 -0.045 0.000 1.104 251 A CA -0.379 51.722 52.037 0.106 0.000 0.768 251 A CB 0.605 19.674 19.000 0.115 0.000 1.213 251 A HN 0.745 nan 8.150 nan 0.000 0.456 252 H N 0.474 119.577 119.070 0.054 0.000 2.519 252 H HA 0.556 5.112 4.556 -0.000 0.000 0.316 252 H C -0.560 174.701 175.328 -0.113 0.000 1.065 252 H CA -0.002 56.039 56.048 -0.011 0.000 1.264 252 H CB 1.551 31.369 29.762 0.092 0.000 1.413 252 H HN 0.369 nan 8.280 nan 0.000 0.465 253 V N 2.317 122.028 119.914 -0.338 0.000 2.531 253 V HA 0.682 4.802 4.120 -0.000 0.000 0.301 253 V C -0.358 175.582 176.094 -0.256 0.000 1.034 253 V CA -0.903 61.134 62.300 -0.438 0.000 0.865 253 V CB 1.708 32.892 31.823 -1.065 0.000 0.995 253 V HN 0.906 nan 8.190 nan 0.000 0.424 254 A N 5.996 128.773 122.820 -0.072 0.000 2.310 254 A HA 0.821 5.141 4.320 -0.000 0.000 0.304 254 A C -0.795 176.858 177.584 0.115 0.000 1.231 254 A CA -0.405 51.630 52.037 -0.002 0.000 0.799 254 A CB 0.766 19.548 19.000 -0.364 0.000 1.162 254 A HN 0.912 nan 8.150 nan 0.000 0.486 255 I N 2.419 123.122 120.570 0.221 0.000 2.441 255 I HA 0.808 4.978 4.170 -0.000 0.000 0.295 255 I C -0.257 176.070 176.117 0.350 0.000 0.994 255 I CA -0.596 60.868 61.300 0.272 0.000 1.144 255 I CB 1.720 39.893 38.000 0.288 0.000 1.314 255 I HN 0.696 nan 8.210 nan 0.000 0.445 256 A N 6.913 129.894 122.820 0.269 0.000 2.454 256 A HA 0.761 5.081 4.320 -0.000 0.000 0.302 256 A C -1.237 176.361 177.584 0.024 0.000 1.079 256 A CA -0.530 51.610 52.037 0.172 0.000 0.731 256 A CB 1.881 20.988 19.000 0.179 0.000 1.299 256 A HN 0.730 nan 8.150 nan 0.000 0.413 257 V N -0.453 119.373 119.914 -0.146 0.000 2.540 257 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 257 V C -0.370 175.610 176.094 -0.190 0.000 1.035 257 V CA -0.884 61.283 62.300 -0.221 0.000 0.873 257 V CB 1.013 32.594 31.823 -0.404 0.000 0.992 257 V HN 0.878 nan 8.190 nan 0.000 0.428 258 E N 2.463 122.624 120.200 -0.066 0.000 2.442 258 E HA 0.521 4.871 4.350 -0.000 0.000 0.262 258 E C 0.515 177.133 176.600 0.029 0.000 1.004 258 E CA 1.183 57.632 56.400 0.081 0.000 0.928 258 E CB 0.839 30.793 29.700 0.423 0.000 0.937 258 E HN 1.151 nan 8.360 nan 0.000 0.446 259 G N 2.262 111.089 108.800 0.046 0.000 2.658 259 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 259 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 259 G C -2.668 172.212 174.900 -0.033 0.000 1.320 259 G CA -1.608 43.434 45.100 -0.096 0.000 0.933 259 G HN 0.298 nan 8.290 nan 0.000 0.476 260 P HA 0.111 nan 4.420 nan 0.000 0.269 260 P C 0.930 178.212 177.300 -0.029 0.000 1.200 260 P CA 0.310 63.355 63.100 -0.091 0.000 0.779 260 P CB 0.419 31.956 31.700 -0.271 0.000 0.841 261 G N -0.355 108.497 108.800 0.086 0.000 2.486 261 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.272 261 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.272 261 G C 0.306 175.230 174.900 0.040 0.000 1.426 261 G CA -0.461 44.686 45.100 0.078 0.000 1.058 261 G HN 0.502 nan 8.290 nan 0.000 0.531 262 W N 0.010 121.346 121.300 0.060 0.000 2.358 262 W HA 0.233 4.893 4.660 -0.000 0.000 0.303 262 W C 1.748 178.251 176.519 -0.027 0.000 1.208 262 W CA 1.063 58.385 57.345 -0.039 0.000 1.274 262 W CB 0.118 29.534 29.460 -0.073 0.000 1.138 262 W HN 0.478 nan 8.180 nan 0.000 0.515 263 A N 0.220 123.227 122.820 0.311 0.000 2.273 263 A HA 0.567 4.887 4.320 -0.000 0.000 0.315 263 A C -1.203 176.551 177.584 0.284 0.000 1.256 263 A CA -0.107 52.086 52.037 0.260 0.000 0.851 263 A CB 0.413 19.546 19.000 0.222 0.000 1.172 263 A HN 0.254 nan 8.150 nan 0.000 0.508 264 H N 2.748 121.910 119.070 0.154 0.000 3.136 264 H HA 0.163 4.719 4.556 -0.000 0.000 0.313 264 H C -2.724 172.683 175.328 0.133 0.000 1.103 264 H CA -0.712 55.413 56.048 0.127 0.000 1.437 264 H CB 2.146 31.972 29.762 0.108 0.000 2.063 264 H HN 0.337 nan 8.280 nan 0.000 0.495 265 P HA -0.110 nan 4.420 nan 0.000 0.220 265 P C 0.443 177.913 177.300 0.283 0.000 1.144 265 P CA 1.419 64.661 63.100 0.238 0.000 0.800 265 P CB 0.414 32.203 31.700 0.148 0.000 0.772 266 D N -2.059 118.588 120.400 0.412 0.000 2.289 266 D HA -0.084 4.556 4.640 -0.000 0.000 0.207 266 D C 1.652 177.974 176.300 0.037 0.000 0.966 266 D CA 0.584 54.704 54.000 0.201 0.000 0.868 266 D CB -0.828 40.069 40.800 0.161 0.000 0.943 266 D HN 0.052 nan 8.370 nan 0.000 0.514 267 N N -0.120 118.617 118.700 0.061 0.000 2.512 267 N HA -0.063 4.676 4.740 -0.000 0.000 0.183 267 N C 1.106 176.644 175.510 0.048 0.000 1.073 267 N CA 0.358 53.410 53.050 0.003 0.000 0.911 267 N CB 0.280 38.813 38.487 0.077 0.000 0.964 267 N HN 0.014 nan 8.380 nan 0.000 0.447 268 V N -0.584 119.395 119.914 0.107 0.000 3.085 268 V HA 0.244 4.364 4.120 -0.000 0.000 0.245 268 V C 1.997 178.135 176.094 0.073 0.000 1.114 268 V CA 1.027 63.390 62.300 0.104 0.000 1.108 268 V CB -0.101 31.840 31.823 0.196 0.000 0.798 268 V HN 0.288 nan 8.190 nan 0.000 0.471 269 A N -0.028 122.842 122.820 0.083 0.000 1.930 269 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 269 A C 2.138 179.751 177.584 0.049 0.000 1.175 269 A CA 1.456 53.538 52.037 0.075 0.000 0.627 269 A CB -0.408 18.648 19.000 0.093 0.000 0.815 269 A HN 0.462 nan 8.150 nan 0.000 0.443 270 L N -0.823 120.407 121.223 0.012 0.000 2.017 270 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 270 L C 2.972 179.853 176.870 0.019 0.000 1.073 270 L CA 1.311 56.149 54.840 -0.004 0.000 0.745 270 L CB -0.595 41.392 42.059 -0.120 0.000 0.894 270 L HN 0.420 nan 8.230 nan 0.000 0.432 271 Q N -0.181 119.623 119.800 0.007 0.000 2.030 271 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 271 Q C 2.379 178.397 176.000 0.030 0.000 0.986 271 Q CA 1.735 57.545 55.803 0.011 0.000 0.843 271 Q CB -0.771 27.958 28.738 -0.014 0.000 0.904 271 Q HN 0.417 nan 8.270 nan 0.000 0.420 272 V N 1.562 121.496 119.914 0.034 0.000 2.277 272 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 272 V C 2.469 178.591 176.094 0.047 0.000 1.067 272 V CA 2.140 64.467 62.300 0.044 0.000 1.047 272 V CB -1.549 30.305 31.823 0.051 0.000 0.649 272 V HN 0.356 nan 8.190 nan 0.000 0.447 273 A N 0.999 123.846 122.820 0.045 0.000 1.865 273 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 273 A C 1.999 179.615 177.584 0.053 0.000 1.191 273 A CA 2.237 54.296 52.037 0.037 0.000 0.623 273 A CB -0.787 18.230 19.000 0.027 0.000 0.826 273 A HN 0.618 nan 8.150 nan 0.000 0.444 274 N N 0.426 119.168 118.700 0.070 0.000 2.512 274 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 274 N C 1.623 177.204 175.510 0.118 0.000 1.073 274 N CA 1.030 54.143 53.050 0.105 0.000 0.911 274 N CB -0.502 38.053 38.487 0.113 0.000 0.964 274 N HN 0.517 nan 8.380 nan 0.000 0.447 275 A N 1.527 124.400 122.820 0.089 0.000 1.865 275 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 275 A C 2.229 179.877 177.584 0.107 0.000 1.191 275 A CA 1.067 53.162 52.037 0.096 0.000 0.623 275 A CB -0.689 18.351 19.000 0.067 0.000 0.826 275 A HN 0.190 nan 8.150 nan 0.000 0.444 276 I N 0.433 121.054 120.570 0.085 0.000 2.069 276 I HA -0.292 3.878 4.170 -0.000 0.000 0.237 276 I C 2.318 178.497 176.117 0.104 0.000 1.053 276 I CA 1.550 62.897 61.300 0.077 0.000 1.311 276 I CB -0.448 37.584 38.000 0.053 0.000 1.030 276 I HN 0.312 nan 8.210 nan 0.000 0.398 277 I N 0.330 120.975 120.570 0.126 0.000 2.226 277 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 277 I C 1.731 178.008 176.117 0.267 0.000 1.100 277 I CA 1.352 62.760 61.300 0.181 0.000 1.374 277 I CB -2.126 36.001 38.000 0.211 0.000 1.057 277 I HN 0.552 nan 8.210 nan 0.000 0.413 278 G N 1.316 110.258 108.800 0.236 0.000 2.498 278 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.245 278 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.245 278 G C -0.191 174.793 174.900 0.140 0.000 1.204 278 G CA 0.431 45.657 45.100 0.210 0.000 0.933 278 G HN 0.956 nan 8.290 nan 0.000 0.574 279 H N -2.776 116.157 119.070 -0.227 0.000 3.068 279 H HA 0.749 5.304 4.556 -0.000 0.000 0.342 279 H C -1.135 173.808 175.328 -0.642 0.000 1.284 279 H CA -0.629 55.074 56.048 -0.575 0.000 1.181 279 H CB 1.391 31.065 29.762 -0.147 0.000 1.898 279 H HN 1.606 nan 8.280 nan 0.000 0.540 280 Y N 1.032 120.633 120.300 -1.166 0.000 2.581 280 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 280 Y C -2.074 173.230 175.900 -0.994 0.000 1.108 280 Y CA -0.727 56.610 58.100 -1.271 0.000 1.033 280 Y CB 2.352 40.361 38.460 -0.753 0.000 1.318 280 Y HN 1.029 nan 8.280 nan 0.000 0.459 281 D N 1.450 120.588 120.400 -2.104 0.000 2.579 281 D HA 0.270 4.910 4.640 -0.000 0.000 0.257 281 D C 0.211 175.993 176.300 -0.865 0.000 1.176 281 D CA -0.372 53.081 54.000 -0.912 0.000 0.914 281 D CB 2.231 42.775 40.800 -0.427 0.000 1.431 281 D HN 0.748 nan 8.370 nan 0.000 0.454 282 C N -0.248 118.880 119.300 -0.286 0.000 2.403 282 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 282 C C 2.167 177.102 174.990 -0.091 0.000 1.248 282 C CA 2.027 60.985 59.018 -0.099 0.000 1.762 282 C CB -1.201 26.529 27.740 -0.016 0.000 2.014 282 C HN 0.735 nan 8.230 nan 0.000 0.486 283 T N -3.645 110.871 114.554 -0.064 0.000 3.188 283 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 283 T C 0.053 174.802 174.700 0.081 0.000 1.077 283 T CA -0.085 62.023 62.100 0.014 0.000 0.967 283 T CB -0.533 68.355 68.868 0.034 0.000 1.006 283 T HN 0.354 nan 8.240 nan 0.000 0.552 284 Y N 2.024 122.155 120.300 -0.281 0.000 2.465 284 Y HA 0.482 5.032 4.550 -0.000 0.000 0.331 284 Y C 1.766 177.605 175.900 -0.102 0.000 1.102 284 Y CA -0.807 57.160 58.100 -0.223 0.000 1.358 284 Y CB 0.466 38.710 38.460 -0.359 0.000 1.213 284 Y HN 0.244 nan 8.280 nan 0.000 0.525 285 G N 2.295 111.098 108.800 0.005 0.000 2.498 285 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 285 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 285 G C 1.565 176.495 174.900 0.050 0.000 1.119 285 G CA 0.853 45.962 45.100 0.015 0.000 0.766 285 G HN 0.879 nan 8.290 nan 0.000 0.552 286 G N -0.240 108.609 108.800 0.081 0.000 2.796 286 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 286 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 286 G C 1.357 176.326 174.900 0.115 0.000 1.146 286 G CA 0.717 45.882 45.100 0.108 0.000 0.779 286 G HN 0.750 nan 8.290 nan 0.000 0.535 287 G N 1.196 110.095 108.800 0.164 0.000 2.606 287 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.497 287 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.497 287 G C 1.784 176.721 174.900 0.062 0.000 1.309 287 G CA 1.935 47.142 45.100 0.177 0.000 0.936 287 G HN 1.243 nan 8.290 nan 0.000 0.550 288 A N -1.836 120.939 122.820 -0.076 0.000 2.117 288 A HA -0.235 4.085 4.320 -0.000 0.000 0.224 288 A C 2.011 179.514 177.584 -0.135 0.000 1.167 288 A CA 2.705 54.644 52.037 -0.163 0.000 0.664 288 A CB -0.693 18.168 19.000 -0.232 0.000 0.811 288 A HN 0.762 nan 8.150 nan 0.000 0.470 289 H N -1.007 118.092 119.070 0.048 0.000 2.544 289 H HA 0.236 4.792 4.556 -0.000 0.000 0.269 289 H C 0.755 176.111 175.328 0.047 0.000 0.970 289 H CA -0.043 56.029 56.048 0.039 0.000 1.219 289 H CB -0.495 29.287 29.762 0.033 0.000 1.421 289 H HN 0.403 nan 8.280 nan 0.000 0.555 290 L N 1.764 123.087 121.223 0.167 0.000 2.640 290 L HA -0.148 4.192 4.340 -0.000 0.000 0.300 290 L C 1.564 178.497 176.870 0.106 0.000 1.259 290 L CA 0.593 55.514 54.840 0.136 0.000 0.879 290 L CB 0.364 42.520 42.059 0.161 0.000 1.125 290 L HN 0.253 nan 8.230 nan 0.000 0.507 291 S N -0.566 115.186 115.700 0.087 0.000 2.593 291 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 291 S C 0.740 175.378 174.600 0.063 0.000 0.966 291 S CA -0.113 58.128 58.200 0.068 0.000 0.914 291 S CB 0.277 63.509 63.200 0.054 0.000 0.776 291 S HN 0.560 nan 8.310 nan 0.000 0.523 292 S N 2.785 118.531 115.700 0.076 0.000 2.430 292 S HA 0.426 4.896 4.470 -0.000 0.000 0.289 292 S C -1.710 172.925 174.600 0.058 0.000 1.143 292 S CA -1.794 56.455 58.200 0.081 0.000 1.067 292 S CB 0.968 64.244 63.200 0.127 0.000 0.964 292 S HN 0.024 nan 8.310 nan 0.000 0.485 293 P HA -0.141 nan 4.420 nan 0.000 0.215 293 P C 1.505 178.765 177.300 -0.067 0.000 1.157 293 P CA 1.285 64.374 63.100 -0.018 0.000 0.874 293 P CB -0.026 31.660 31.700 -0.024 0.000 0.790 294 L N -1.278 119.889 121.223 -0.093 0.000 2.079 294 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 294 L C 2.505 179.283 176.870 -0.153 0.000 1.081 294 L CA 1.766 56.457 54.840 -0.248 0.000 0.752 294 L CB -1.273 40.469 42.059 -0.529 0.000 0.896 294 L HN -0.033 nan 8.230 nan 0.000 0.433 295 A N 0.124 122.969 122.820 0.043 0.000 1.897 295 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 295 A C 2.513 179.993 177.584 -0.174 0.000 1.181 295 A CA 1.796 53.820 52.037 -0.022 0.000 0.620 295 A CB -0.475 18.617 19.000 0.153 0.000 0.821 295 A HN 0.474 nan 8.150 nan 0.000 0.443 296 S N 0.783 116.439 115.700 -0.074 0.000 2.329 296 S HA -0.095 4.375 4.470 -0.000 0.000 0.215 296 S C 1.824 176.350 174.600 -0.123 0.000 1.031 296 S CA 1.209 59.371 58.200 -0.064 0.000 0.985 296 S CB -0.711 62.479 63.200 -0.017 0.000 0.917 296 S HN 0.387 nan 8.310 nan 0.000 0.441 297 I N 3.343 123.837 120.570 -0.126 0.000 2.091 297 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 297 I C 2.967 178.963 176.117 -0.201 0.000 1.046 297 I CA 1.919 63.131 61.300 -0.148 0.000 1.306 297 I CB -1.998 35.911 38.000 -0.150 0.000 1.018 297 I HN 0.368 nan 8.210 nan 0.000 0.404 298 A N 0.914 123.557 122.820 -0.295 0.000 1.873 298 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 298 A C 2.619 179.994 177.584 -0.348 0.000 1.193 298 A CA 2.837 54.648 52.037 -0.377 0.000 0.629 298 A CB -1.061 17.572 19.000 -0.612 0.000 0.826 298 A HN 0.504 nan 8.150 nan 0.000 0.447 299 A N -1.094 121.477 122.820 -0.414 0.000 1.873 299 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 299 A C 2.355 179.893 177.584 -0.077 0.000 1.193 299 A CA 2.639 54.594 52.037 -0.137 0.000 0.629 299 A CB -1.459 17.520 19.000 -0.035 0.000 0.826 299 A HN 0.486 nan 8.150 nan 0.000 0.447 300 T N 0.469 114.961 114.554 -0.103 0.000 2.701 300 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 300 T C 1.278 175.932 174.700 -0.077 0.000 1.040 300 T CA 1.404 63.455 62.100 -0.081 0.000 1.147 300 T CB -0.304 68.516 68.868 -0.079 0.000 0.865 300 T HN 0.452 nan 8.240 nan 0.000 0.426 301 N N 1.692 120.334 118.700 -0.098 0.000 2.295 301 N HA 0.041 4.781 4.740 -0.000 0.000 0.221 301 N C 0.205 175.663 175.510 -0.087 0.000 1.129 301 N CA 0.061 53.056 53.050 -0.092 0.000 0.836 301 N CB 0.043 38.465 38.487 -0.107 0.000 1.040 301 N HN 0.585 nan 8.380 nan 0.000 0.494 302 K N 0.053 120.410 120.400 -0.071 0.000 3.078 302 K HA -0.211 4.109 4.320 -0.000 0.000 0.261 302 K C 0.021 176.578 176.600 -0.071 0.000 0.947 302 K CA 0.506 56.763 56.287 -0.051 0.000 0.702 302 K CB -1.888 30.593 32.500 -0.031 0.000 1.318 302 K HN 0.300 nan 8.250 nan 0.000 0.473 303 L N -0.380 120.774 121.223 -0.114 0.000 2.095 303 L HA -0.023 4.316 4.340 -0.000 0.000 0.204 303 L C 1.674 178.474 176.870 -0.118 0.000 1.080 303 L CA 1.492 56.246 54.840 -0.143 0.000 0.759 303 L CB 0.078 42.014 42.059 -0.204 0.000 0.914 303 L HN 0.831 nan 8.230 nan 0.000 0.439 304 C N -4.005 115.246 119.300 -0.083 0.000 3.285 304 C HA 0.367 4.827 4.460 -0.000 0.000 0.320 304 C C 1.068 176.117 174.990 0.098 0.000 1.411 304 C CA -0.823 58.197 59.018 0.002 0.000 1.429 304 C CB 1.882 29.629 27.740 0.012 0.000 1.812 304 C HN 0.223 nan 8.230 nan 0.000 0.454 305 Q N 0.733 120.598 119.800 0.109 0.000 2.349 305 Q HA 0.238 4.578 4.340 -0.000 0.000 0.209 305 Q C 0.367 176.441 176.000 0.124 0.000 0.920 305 Q CA 1.389 57.255 55.803 0.105 0.000 0.901 305 Q CB 0.738 29.502 28.738 0.044 0.000 1.021 305 Q HN 1.077 nan 8.270 nan 0.000 0.519 306 S N -0.467 115.324 115.700 0.153 0.000 2.669 306 S HA 0.504 4.974 4.470 -0.000 0.000 0.304 306 S C -1.070 173.644 174.600 0.191 0.000 1.021 306 S CA -1.077 57.191 58.200 0.114 0.000 0.854 306 S CB 0.312 63.528 63.200 0.026 0.000 1.048 306 S HN 0.233 nan 8.310 nan 0.000 0.452 307 F N 0.595 120.605 119.950 0.100 0.000 2.628 307 F HA 0.844 5.371 4.527 -0.000 0.000 0.309 307 F C -1.484 174.439 175.800 0.204 0.000 1.108 307 F CA -0.690 57.388 58.000 0.130 0.000 0.971 307 F CB 1.626 40.696 39.000 0.115 0.000 1.279 307 F HN 0.925 nan 8.300 nan 0.000 0.441 308 Q N 2.361 122.410 119.800 0.415 0.000 2.281 308 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 308 Q C -1.485 174.771 176.000 0.426 0.000 0.989 308 Q CA -0.832 55.167 55.803 0.328 0.000 0.852 308 Q CB 2.029 30.982 28.738 0.359 0.000 1.337 308 Q HN 0.957 nan 8.270 nan 0.000 0.418 309 T N 0.622 115.373 114.554 0.328 0.000 2.910 309 T HA 0.698 5.048 4.350 -0.000 0.000 0.293 309 T C -0.238 174.557 174.700 0.158 0.000 1.015 309 T CA -0.300 61.905 62.100 0.175 0.000 1.094 309 T CB 0.278 69.276 68.868 0.217 0.000 0.968 309 T HN 0.517 nan 8.240 nan 0.000 0.521 310 F N 0.002 120.098 119.950 0.243 0.000 2.613 310 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 310 F C -0.917 174.923 175.800 0.065 0.000 1.075 310 F CA -1.788 56.293 58.000 0.135 0.000 0.945 310 F CB 1.340 40.435 39.000 0.158 0.000 1.310 310 F HN 0.538 nan 8.300 nan 0.000 0.467 311 N N 2.187 121.060 118.700 0.289 0.000 2.573 311 N HA 0.388 5.128 4.740 -0.000 0.000 0.262 311 N C -1.630 173.864 175.510 -0.026 0.000 1.029 311 N CA -0.359 52.752 53.050 0.101 0.000 0.882 311 N CB 0.786 39.262 38.487 -0.018 0.000 1.204 311 N HN 0.719 nan 8.380 nan 0.000 0.519 312 I N 2.307 122.827 120.570 -0.083 0.000 2.325 312 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 312 I C -0.098 175.696 176.117 -0.538 0.000 1.019 312 I CA -0.513 60.590 61.300 -0.329 0.000 1.302 312 I CB 0.964 38.706 38.000 -0.430 0.000 1.401 312 I HN 0.308 nan 8.210 nan 0.000 0.485 313 C N 7.380 126.246 119.300 -0.723 0.000 2.319 313 C HA 0.593 5.053 4.460 -0.000 0.000 0.323 313 C C -0.396 173.771 174.990 -1.372 0.000 1.277 313 C CA -0.358 58.045 59.018 -1.024 0.000 1.517 313 C CB 0.387 27.500 27.740 -1.046 0.000 2.206 313 C HN 0.500 nan 8.230 nan 0.000 0.486 314 Y N 0.911 120.674 120.300 -0.895 0.000 2.602 314 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 314 Y C 0.989 176.739 175.900 -0.250 0.000 1.029 314 Y CA -0.911 56.897 58.100 -0.488 0.000 1.080 314 Y CB 0.885 39.240 38.460 -0.175 0.000 1.284 314 Y HN 0.673 nan 8.280 nan 0.000 0.485 315 A N 0.824 123.840 122.820 0.327 0.000 1.869 315 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 315 A C 1.181 178.909 177.584 0.239 0.000 1.203 315 A CA 2.553 54.815 52.037 0.375 0.000 0.638 315 A CB -0.595 18.581 19.000 0.294 0.000 0.831 315 A HN 0.775 nan 8.150 nan 0.000 0.450 316 D N -2.593 117.929 120.400 0.204 0.000 2.431 316 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 316 D C -0.041 176.407 176.300 0.247 0.000 1.130 316 D CA 0.526 54.654 54.000 0.213 0.000 0.834 316 D CB -0.015 40.889 40.800 0.173 0.000 0.985 316 D HN 0.288 nan 8.370 nan 0.000 0.504 317 T N -0.797 113.880 114.554 0.206 0.000 2.864 317 T HA 0.722 5.072 4.350 -0.000 0.000 0.299 317 T C -0.392 174.332 174.700 0.041 0.000 1.166 317 T CA -0.864 61.321 62.100 0.141 0.000 1.007 317 T CB 2.338 71.290 68.868 0.140 0.000 1.219 317 T HN 0.144 nan 8.240 nan 0.000 0.506 318 G N 0.731 109.522 108.800 -0.015 0.000 2.753 318 G HA2 0.615 4.574 3.960 -0.000 0.000 0.297 318 G HA3 0.615 4.574 3.960 -0.000 0.000 0.297 318 G C -1.764 173.037 174.900 -0.165 0.000 1.430 318 G CA -0.667 44.322 45.100 -0.184 0.000 1.040 318 G HN 0.699 nan 8.290 nan 0.000 0.530 319 L N 2.718 123.796 121.223 -0.242 0.000 2.294 319 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 319 L C -0.357 176.560 176.870 0.078 0.000 1.015 319 L CA -0.599 54.178 54.840 -0.106 0.000 0.831 319 L CB 1.280 43.237 42.059 -0.171 0.000 1.217 319 L HN 0.237 nan 8.230 nan 0.000 0.420 320 L N 2.845 124.086 121.223 0.030 0.000 2.334 320 L HA 0.976 5.316 4.340 -0.000 0.000 0.273 320 L C 0.440 177.294 176.870 -0.028 0.000 1.013 320 L CA -0.618 54.218 54.840 -0.006 0.000 0.816 320 L CB 1.933 43.802 42.059 -0.317 0.000 1.278 320 L HN 0.739 nan 8.230 nan 0.000 0.431 321 G N 0.743 109.410 108.800 -0.221 0.000 2.362 321 G HA2 0.469 4.429 3.960 -0.000 0.000 0.288 321 G HA3 0.469 4.429 3.960 -0.000 0.000 0.288 321 G C -1.975 172.472 174.900 -0.755 0.000 1.305 321 G CA 0.020 44.994 45.100 -0.210 0.000 0.910 321 G HN 0.914 nan 8.290 nan 0.000 0.518 322 A N -1.135 121.555 122.820 -0.216 0.000 2.475 322 A HA 1.013 5.333 4.320 -0.000 0.000 0.281 322 A C -0.711 177.003 177.584 0.218 0.000 1.263 322 A CA 0.402 52.391 52.037 -0.081 0.000 0.776 322 A CB 1.885 21.032 19.000 0.244 0.000 1.347 322 A HN 2.531 nan 8.150 nan 0.000 0.443 323 H N -1.306 117.954 119.070 0.316 0.000 3.129 323 H HA 0.553 5.109 4.556 -0.000 0.000 0.342 323 H C -1.860 173.671 175.328 0.338 0.000 1.092 323 H CA -0.804 55.393 56.048 0.248 0.000 1.310 323 H CB 0.894 30.888 29.762 0.388 0.000 1.932 323 H HN 1.160 nan 8.280 nan 0.000 0.507 324 F N 2.796 122.598 119.950 -0.248 0.000 2.574 324 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 324 F C -2.059 173.537 175.800 -0.341 0.000 1.130 324 F CA -1.226 56.649 58.000 -0.207 0.000 0.936 324 F CB 0.911 39.851 39.000 -0.100 0.000 1.219 324 F HN 0.324 nan 8.300 nan 0.000 0.445 325 V N 3.551 123.345 119.914 -0.201 0.000 2.350 325 V HA 0.506 4.626 4.120 -0.000 0.000 0.276 325 V C -0.108 175.975 176.094 -0.018 0.000 1.028 325 V CA -0.592 61.534 62.300 -0.289 0.000 0.860 325 V CB 0.835 32.333 31.823 -0.541 0.000 0.990 325 V HN 1.164 nan 8.190 nan 0.000 0.453 326 C N 2.140 121.481 119.300 0.068 0.000 2.547 326 C HA 0.627 5.087 4.460 -0.000 0.000 0.313 326 C C 0.042 175.067 174.990 0.059 0.000 1.191 326 C CA -1.127 57.942 59.018 0.086 0.000 1.474 326 C CB 1.165 28.986 27.740 0.136 0.000 2.081 326 C HN 0.792 nan 8.230 nan 0.000 0.476 327 D N 1.427 121.847 120.400 0.033 0.000 2.482 327 D HA -0.141 4.499 4.640 -0.000 0.000 0.228 327 D C 1.578 177.887 176.300 0.016 0.000 1.257 327 D CA 0.827 54.850 54.000 0.038 0.000 0.885 327 D CB 0.467 41.249 40.800 -0.030 0.000 1.242 327 D HN 0.928 nan 8.370 nan 0.000 0.520 328 H N 1.196 120.284 119.070 0.030 0.000 2.495 328 H HA -0.046 4.510 4.556 -0.000 0.000 0.287 328 H C 1.244 176.586 175.328 0.024 0.000 1.033 328 H CA 0.442 56.510 56.048 0.033 0.000 1.307 328 H CB 0.054 29.832 29.762 0.027 0.000 1.401 328 H HN 0.248 nan 8.280 nan 0.000 0.555 329 M N 0.459 119.698 119.600 -0.600 0.000 2.428 329 M HA 0.135 4.615 4.480 -0.000 0.000 0.239 329 M C 1.277 177.452 176.300 -0.208 0.000 1.121 329 M CA 0.210 55.261 55.300 -0.415 0.000 1.019 329 M CB 0.231 32.515 32.600 -0.526 0.000 1.485 329 M HN 0.186 nan 8.290 nan 0.000 0.484 330 S N -0.361 115.247 115.700 -0.154 0.000 2.559 330 S HA 0.285 4.755 4.470 -0.000 0.000 0.226 330 S C 1.619 176.177 174.600 -0.069 0.000 1.000 330 S CA -0.253 57.880 58.200 -0.112 0.000 0.948 330 S CB 0.231 63.363 63.200 -0.113 0.000 0.870 330 S HN 0.339 nan 8.310 nan 0.000 0.497 331 I N 1.621 122.197 120.570 0.010 0.000 2.145 331 I HA -0.238 3.932 4.170 -0.000 0.000 0.244 331 I C 2.402 178.529 176.117 0.016 0.000 1.075 331 I CA 1.671 63.035 61.300 0.107 0.000 1.332 331 I CB -0.396 37.692 38.000 0.146 0.000 1.033 331 I HN 0.310 nan 8.210 nan 0.000 0.410 332 D N 0.920 121.308 120.400 -0.019 0.000 2.149 332 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 332 D C 1.735 177.993 176.300 -0.070 0.000 0.972 332 D CA 1.284 55.267 54.000 -0.028 0.000 0.835 332 D CB -0.110 40.679 40.800 -0.018 0.000 0.966 332 D HN 0.258 nan 8.370 nan 0.000 0.476 333 D N -0.039 120.286 120.400 -0.124 0.000 2.117 333 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 333 D C 2.025 178.205 176.300 -0.201 0.000 0.982 333 D CA 0.671 54.578 54.000 -0.155 0.000 0.828 333 D CB -0.356 40.334 40.800 -0.182 0.000 0.967 333 D HN 0.245 nan 8.370 nan 0.000 0.464 334 M N -0.030 119.357 119.600 -0.355 0.000 2.213 334 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 334 M C 1.891 177.751 176.300 -0.734 0.000 1.062 334 M CA 0.989 55.888 55.300 -0.668 0.000 1.105 334 M CB -0.070 31.907 32.600 -1.039 0.000 1.385 334 M HN -0.090 nan 8.290 nan 0.000 0.417 335 M N -1.235 118.080 119.600 -0.474 0.000 2.319 335 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 335 M C 1.663 177.807 176.300 -0.260 0.000 1.068 335 M CA 1.450 56.563 55.300 -0.312 0.000 1.118 335 M CB -0.619 31.931 32.600 -0.083 0.000 1.395 335 M HN 0.383 nan 8.290 nan 0.000 0.435 336 F N -0.628 119.143 119.950 -0.299 0.000 2.187 336 F HA -0.078 4.449 4.527 0.000 0.000 0.295 336 F C 1.733 177.388 175.800 -0.241 0.000 1.091 336 F CA 1.403 59.275 58.000 -0.213 0.000 1.308 336 F CB -0.251 38.670 39.000 -0.130 0.000 1.030 336 F HN -0.029 nan 8.300 nan 0.000 0.487 337 V N 0.609 120.474 119.914 -0.082 0.000 2.323 337 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 337 V C 2.288 178.135 176.094 -0.411 0.000 1.041 337 V CA 1.599 63.788 62.300 -0.184 0.000 1.025 337 V CB -1.182 30.510 31.823 -0.219 0.000 0.656 337 V HN 0.461 nan 8.190 nan 0.000 0.451 338 L N 0.407 121.291 121.223 -0.565 0.000 1.961 338 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 338 L C 2.548 178.835 176.870 -0.973 0.000 1.072 338 L CA 2.093 56.471 54.840 -0.770 0.000 0.749 338 L CB -0.933 40.630 42.059 -0.828 0.000 0.889 338 L HN 0.267 nan 8.230 nan 0.000 0.432 339 Q N -0.359 118.884 119.800 -0.928 0.000 2.173 339 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 339 Q C 2.050 177.771 176.000 -0.465 0.000 0.989 339 Q CA 1.523 56.862 55.803 -0.773 0.000 0.872 339 Q CB -0.664 27.787 28.738 -0.477 0.000 0.909 339 Q HN 0.801 nan 8.270 nan 0.000 0.420 340 G N 0.245 108.774 108.800 -0.452 0.000 2.440 340 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 340 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 340 G C 1.342 176.143 174.900 -0.164 0.000 1.154 340 G CA 0.784 45.735 45.100 -0.247 0.000 0.767 340 G HN 0.196 nan 8.290 nan 0.000 0.552 341 Q N -0.308 119.326 119.800 -0.277 0.000 2.016 341 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 341 Q C 2.301 178.220 176.000 -0.135 0.000 0.978 341 Q CA 0.903 56.593 55.803 -0.190 0.000 0.833 341 Q CB -0.469 28.145 28.738 -0.208 0.000 0.895 341 Q HN 0.609 nan 8.270 nan 0.000 0.427 342 W N 0.640 121.727 121.300 -0.354 0.000 2.208 342 W HA -0.307 4.353 4.660 0.000 0.000 0.329 342 W C 2.023 178.256 176.519 -0.477 0.000 1.277 342 W CA 1.250 58.292 57.345 -0.504 0.000 1.134 342 W CB -1.700 27.464 29.460 -0.495 0.000 1.128 342 W HN 0.234 nan 8.180 nan 0.000 0.477 343 M N -0.099 119.329 119.600 -0.286 0.000 2.270 343 M HA -0.316 4.164 4.480 -0.000 0.000 0.254 343 M C 2.012 177.820 176.300 -0.819 0.000 1.072 343 M CA 2.431 57.263 55.300 -0.781 0.000 1.077 343 M CB -2.245 29.379 32.600 -1.626 0.000 1.288 343 M HN 0.221 nan 8.290 nan 0.000 0.424 344 R N 0.629 120.782 120.500 -0.578 0.000 2.103 344 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 344 R C 2.354 178.551 176.300 -0.172 0.000 1.142 344 R CA 1.561 57.521 56.100 -0.232 0.000 0.960 344 R CB -0.394 29.938 30.300 0.055 0.000 0.858 344 R HN 0.417 nan 8.270 nan 0.000 0.439 345 L N 0.384 121.509 121.223 -0.164 0.000 1.997 345 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 345 L C 2.302 179.106 176.870 -0.109 0.000 1.074 345 L CA 1.849 56.620 54.840 -0.115 0.000 0.763 345 L CB -0.402 41.578 42.059 -0.133 0.000 0.890 345 L HN 0.495 nan 8.230 nan 0.000 0.434 346 C N -1.672 117.539 119.300 -0.149 0.000 2.578 346 C HA 0.101 4.561 4.460 -0.000 0.000 0.285 346 C C 2.131 177.050 174.990 -0.120 0.000 1.297 346 C CA 0.412 59.367 59.018 -0.105 0.000 1.690 346 C CB -1.772 25.920 27.740 -0.080 0.000 1.773 346 C HN 0.687 nan 8.230 nan 0.000 0.594 347 T N -5.158 109.330 114.554 -0.109 0.000 3.048 347 T HA 0.107 4.457 4.350 -0.000 0.000 0.254 347 T C 1.114 175.822 174.700 0.014 0.000 0.942 347 T CA 0.489 62.559 62.100 -0.049 0.000 0.931 347 T CB -0.158 68.698 68.868 -0.020 0.000 1.220 347 T HN 0.187 nan 8.240 nan 0.000 0.503 348 S N 0.916 116.628 115.700 0.021 0.000 2.846 348 S HA 0.709 5.179 4.470 -0.000 0.000 0.249 348 S C 0.597 175.217 174.600 0.033 0.000 1.028 348 S CA -0.246 57.987 58.200 0.055 0.000 1.043 348 S CB 0.423 63.695 63.200 0.119 0.000 0.990 348 S HN 0.847 nan 8.310 nan 0.000 0.564 349 A N 1.555 124.382 122.820 0.012 0.000 2.498 349 A HA 0.526 4.846 4.320 -0.000 0.000 0.239 349 A C 0.440 178.037 177.584 0.022 0.000 1.068 349 A CA 0.486 52.531 52.037 0.013 0.000 0.766 349 A CB 0.166 19.169 19.000 0.006 0.000 1.003 349 A HN 0.248 nan 8.150 nan 0.000 0.497 350 T N 1.699 116.268 114.554 0.024 0.000 2.888 350 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 350 T C 1.047 175.762 174.700 0.025 0.000 1.017 350 T CA -0.231 61.885 62.100 0.025 0.000 1.022 350 T CB 1.634 70.518 68.868 0.026 0.000 1.013 350 T HN 0.778 nan 8.240 nan 0.000 0.465 351 E N 1.344 121.559 120.200 0.025 0.000 2.058 351 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 351 E C 2.190 178.806 176.600 0.027 0.000 0.997 351 E CA 1.803 58.219 56.400 0.026 0.000 0.801 351 E CB -0.031 29.685 29.700 0.026 0.000 0.746 351 E HN 0.695 nan 8.360 nan 0.000 0.450 352 S N 1.426 117.141 115.700 0.025 0.000 2.460 352 S HA -0.399 4.071 4.470 -0.000 0.000 0.241 352 S C 1.859 176.475 174.600 0.027 0.000 1.051 352 S CA 1.861 60.076 58.200 0.024 0.000 1.223 352 S CB -1.265 61.948 63.200 0.022 0.000 1.160 352 S HN 0.470 nan 8.310 nan 0.000 0.424 353 E N 1.440 121.656 120.200 0.027 0.000 2.113 353 E HA -0.221 4.129 4.350 -0.000 0.000 0.210 353 E C 2.080 178.699 176.600 0.032 0.000 1.040 353 E CA 1.706 58.124 56.400 0.030 0.000 0.847 353 E CB -1.007 28.710 29.700 0.029 0.000 0.755 353 E HN 0.434 nan 8.360 nan 0.000 0.459 354 V N 1.745 121.678 119.914 0.032 0.000 2.343 354 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 354 V C 2.414 178.531 176.094 0.038 0.000 1.051 354 V CA 1.580 63.901 62.300 0.035 0.000 1.036 354 V CB -0.557 31.288 31.823 0.036 0.000 0.654 354 V HN 0.292 nan 8.190 nan 0.000 0.451 355 L N 0.411 121.655 121.223 0.035 0.000 2.083 355 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 355 L C 2.791 179.681 176.870 0.033 0.000 1.083 355 L CA 2.167 57.028 54.840 0.036 0.000 0.752 355 L CB -0.868 41.211 42.059 0.033 0.000 0.899 355 L HN 0.457 nan 8.230 nan 0.000 0.433 356 R N 0.814 121.332 120.500 0.031 0.000 2.075 356 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 356 R C 2.176 178.496 176.300 0.033 0.000 1.126 356 R CA 1.534 57.651 56.100 0.029 0.000 0.963 356 R CB -0.752 29.565 30.300 0.029 0.000 0.858 356 R HN 0.226 nan 8.270 nan 0.000 0.435 357 G N 1.248 110.072 108.800 0.040 0.000 2.408 357 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 357 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 357 G C 1.328 176.253 174.900 0.041 0.000 1.150 357 G CA 0.741 45.868 45.100 0.046 0.000 0.776 357 G HN 0.334 nan 8.290 nan 0.000 0.542 358 K N 0.430 120.855 120.400 0.042 0.000 2.001 358 K HA -0.205 4.115 4.320 -0.000 0.000 0.223 358 K C 2.453 179.076 176.600 0.038 0.000 1.055 358 K CA 1.885 58.200 56.287 0.047 0.000 0.965 358 K CB -0.187 32.345 32.500 0.053 0.000 0.730 358 K HN 0.140 nan 8.250 nan 0.000 0.449 359 N N 0.585 119.301 118.700 0.027 0.000 2.132 359 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 359 N C 1.520 177.026 175.510 -0.006 0.000 1.015 359 N CA 0.887 53.937 53.050 0.000 0.000 0.864 359 N CB -0.324 38.157 38.487 -0.010 0.000 1.006 359 N HN 0.146 nan 8.380 nan 0.000 0.430 360 L N 0.702 121.932 121.223 0.013 0.000 2.056 360 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 360 L C 2.133 179.009 176.870 0.010 0.000 1.078 360 L CA 1.077 55.928 54.840 0.017 0.000 0.749 360 L CB -1.195 40.889 42.059 0.042 0.000 0.901 360 L HN 0.153 nan 8.230 nan 0.000 0.433 361 L N 0.347 121.578 121.223 0.013 0.000 1.990 361 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 361 L C 2.741 179.605 176.870 -0.011 0.000 1.072 361 L CA 1.783 56.622 54.840 -0.003 0.000 0.755 361 L CB -0.725 41.334 42.059 0.001 0.000 0.889 361 L HN 0.209 nan 8.230 nan 0.000 0.432 362 R N -0.324 120.183 120.500 0.012 0.000 2.143 362 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 362 R C 2.198 178.502 176.300 0.006 0.000 1.126 362 R CA 1.898 58.018 56.100 0.033 0.000 0.927 362 R CB -0.986 29.323 30.300 0.016 0.000 0.860 362 R HN 0.554 nan 8.270 nan 0.000 0.433 363 N N 0.386 119.069 118.700 -0.029 0.000 2.061 363 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 363 N C 1.848 177.360 175.510 0.003 0.000 1.030 363 N CA 1.594 54.629 53.050 -0.025 0.000 0.856 363 N CB -0.303 38.163 38.487 -0.035 0.000 1.023 363 N HN 0.285 nan 8.380 nan 0.000 0.424 364 A N 1.210 124.029 122.820 -0.002 0.000 1.917 364 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 364 A C 2.213 179.804 177.584 0.010 0.000 1.182 364 A CA 1.269 53.304 52.037 -0.003 0.000 0.633 364 A CB -0.744 18.242 19.000 -0.024 0.000 0.819 364 A HN 0.278 nan 8.150 nan 0.000 0.448 365 L N -1.252 119.963 121.223 -0.013 0.000 2.395 365 L HA 0.066 4.406 4.340 -0.000 0.000 0.218 365 L C 2.099 178.999 176.870 0.050 0.000 1.130 365 L CA 0.982 55.805 54.840 -0.028 0.000 0.826 365 L CB 0.156 42.126 42.059 -0.148 0.000 0.941 365 L HN 0.148 nan 8.230 nan 0.000 0.451 366 V N -2.040 117.914 119.914 0.068 0.000 2.521 366 V HA -0.096 4.024 4.120 -0.000 0.000 0.239 366 V C 2.460 178.599 176.094 0.076 0.000 1.053 366 V CA 1.270 63.627 62.300 0.094 0.000 1.073 366 V CB 0.602 32.490 31.823 0.108 0.000 0.746 366 V HN 0.579 nan 8.190 nan 0.000 0.476 367 S N -0.318 115.418 115.700 0.060 0.000 2.383 367 S HA -0.338 4.132 4.470 -0.000 0.000 0.229 367 S C 2.052 176.696 174.600 0.073 0.000 1.030 367 S CA 2.365 60.595 58.200 0.051 0.000 1.002 367 S CB -0.567 62.656 63.200 0.038 0.000 0.829 367 S HN 0.778 nan 8.310 nan 0.000 0.467 368 H N 1.293 120.366 119.070 0.005 0.000 2.353 368 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 368 H C 1.546 176.885 175.328 0.018 0.000 1.103 368 H CA 2.077 58.130 56.048 0.009 0.000 1.293 368 H CB -0.569 29.198 29.762 0.007 0.000 1.372 368 H HN 0.442 nan 8.280 nan 0.000 0.501 369 L N 0.510 121.715 121.223 -0.029 0.000 2.711 369 L HA -0.007 4.333 4.340 -0.000 0.000 0.242 369 L C 0.299 177.124 176.870 -0.075 0.000 1.153 369 L CA 0.064 54.860 54.840 -0.074 0.000 0.898 369 L CB -0.219 41.856 42.059 0.026 0.000 1.044 369 L HN 0.245 nan 8.230 nan 0.000 0.437 370 D N 1.332 121.686 120.400 -0.078 0.000 2.325 370 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 370 D C 0.493 176.752 176.300 -0.068 0.000 1.196 370 D CA 0.852 54.823 54.000 -0.049 0.000 0.866 370 D CB 1.306 42.091 40.800 -0.026 0.000 1.101 370 D HN 0.260 nan 8.370 nan 0.000 0.476 371 G N 2.247 111.020 108.800 -0.045 0.000 2.515 371 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 371 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 371 G C 0.776 175.653 174.900 -0.038 0.000 1.274 371 G CA -0.217 44.861 45.100 -0.037 0.000 0.874 371 G HN 0.345 nan 8.290 nan 0.000 0.631 372 T N 0.572 115.118 114.554 -0.013 0.000 2.770 372 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 372 T C 2.793 177.487 174.700 -0.010 0.000 1.039 372 T CA 2.550 64.648 62.100 -0.003 0.000 1.143 372 T CB -0.622 68.262 68.868 0.026 0.000 0.866 372 T HN 0.819 nan 8.240 nan 0.000 0.428 373 T N 2.949 117.510 114.554 0.012 0.000 2.620 373 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 373 T C -0.599 174.066 174.700 -0.059 0.000 1.044 373 T CA 1.757 63.855 62.100 -0.003 0.000 1.161 373 T CB -1.523 67.374 68.868 0.048 0.000 0.862 373 T HN 0.373 nan 8.240 nan 0.000 0.438 374 P HA -0.036 nan 4.420 nan 0.000 0.215 374 P C 1.730 178.957 177.300 -0.121 0.000 1.157 374 P CA 0.721 63.708 63.100 -0.187 0.000 0.874 374 P CB -0.351 31.095 31.700 -0.423 0.000 0.790 375 V N -0.308 119.543 119.914 -0.105 0.000 2.407 375 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 375 V C 2.835 178.844 176.094 -0.141 0.000 1.055 375 V CA 2.029 64.275 62.300 -0.090 0.000 1.049 375 V CB -1.433 30.349 31.823 -0.069 0.000 0.662 375 V HN 0.270 nan 8.190 nan 0.000 0.455 376 C N 0.058 119.266 119.300 -0.154 0.000 2.432 376 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 376 C C 2.802 177.431 174.990 -0.601 0.000 1.249 376 C CA 1.769 60.614 59.018 -0.289 0.000 1.725 376 C CB -0.809 26.845 27.740 -0.143 0.000 2.028 376 C HN 0.728 nan 8.230 nan 0.000 0.477 377 E N 0.050 120.064 120.200 -0.309 0.000 2.058 377 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 377 E C 1.831 178.307 176.600 -0.207 0.000 0.997 377 E CA 1.867 58.214 56.400 -0.088 0.000 0.801 377 E CB -0.425 29.566 29.700 0.486 0.000 0.746 377 E HN 0.691 nan 8.360 nan 0.000 0.450 378 D N 0.280 120.627 120.400 -0.088 0.000 2.104 378 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 378 D C 1.917 178.100 176.300 -0.195 0.000 0.994 378 D CA 1.043 55.019 54.000 -0.040 0.000 0.830 378 D CB -0.105 40.711 40.800 0.027 0.000 0.959 378 D HN 0.192 nan 8.370 nan 0.000 0.452 379 I N 0.980 121.376 120.570 -0.290 0.000 2.179 379 I HA -0.074 4.096 4.170 -0.000 0.000 0.242 379 I C 2.580 178.425 176.117 -0.452 0.000 1.088 379 I CA 1.240 62.348 61.300 -0.320 0.000 1.357 379 I CB -1.657 36.180 38.000 -0.273 0.000 1.051 379 I HN 0.102 nan 8.210 nan 0.000 0.409 380 G N 0.242 108.535 108.800 -0.845 0.000 2.484 380 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 380 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 380 G C 1.913 176.452 174.900 -0.600 0.000 1.219 380 G CA 0.830 45.308 45.100 -1.037 0.000 0.791 380 G HN 0.278 nan 8.290 nan 0.000 0.550 381 R N 0.083 120.268 120.500 -0.524 0.000 2.105 381 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 381 R C 2.803 179.051 176.300 -0.087 0.000 1.135 381 R CA 1.532 57.577 56.100 -0.092 0.000 0.967 381 R CB -0.406 30.006 30.300 0.188 0.000 0.861 381 R HN 0.331 nan 8.270 nan 0.000 0.442 382 S N 0.837 116.486 115.700 -0.084 0.000 2.374 382 S HA -0.132 4.337 4.470 -0.000 0.000 0.227 382 S C 1.784 176.361 174.600 -0.039 0.000 1.037 382 S CA 1.271 59.423 58.200 -0.079 0.000 1.024 382 S CB -0.148 62.847 63.200 -0.342 0.000 0.861 382 S HN 0.322 nan 8.310 nan 0.000 0.456 383 L N 0.378 121.533 121.223 -0.112 0.000 2.093 383 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 383 L C 1.987 178.834 176.870 -0.039 0.000 1.085 383 L CA 1.057 55.849 54.840 -0.079 0.000 0.755 383 L CB -0.700 41.298 42.059 -0.101 0.000 0.904 383 L HN 0.334 nan 8.230 nan 0.000 0.435 384 L N -1.703 119.481 121.223 -0.066 0.000 2.209 384 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 384 L C 2.354 179.204 176.870 -0.034 0.000 1.094 384 L CA 0.742 55.568 54.840 -0.023 0.000 0.790 384 L CB -1.131 40.903 42.059 -0.041 0.000 0.932 384 L HN 0.022 nan 8.230 nan 0.000 0.447 385 T N -0.489 113.972 114.554 -0.156 0.000 2.558 385 T HA -0.133 4.217 4.350 -0.000 0.000 0.247 385 T C 1.328 175.960 174.700 -0.114 0.000 1.146 385 T CA 1.608 63.411 62.100 -0.495 0.000 1.289 385 T CB -0.397 67.948 68.868 -0.873 0.000 0.905 385 T HN 0.221 nan 8.240 nan 0.000 0.397 386 Y N 1.818 122.031 120.300 -0.144 0.000 2.477 386 Y HA 0.455 5.005 4.550 -0.000 0.000 0.303 386 Y C 1.588 177.480 175.900 -0.014 0.000 1.202 386 Y CA -0.720 57.380 58.100 0.000 0.000 1.282 386 Y CB -1.582 36.913 38.460 0.059 0.000 1.071 386 Y HN 0.555 nan 8.280 nan 0.000 0.510 387 G N 1.752 110.630 108.800 0.129 0.000 2.593 387 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 387 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 387 G C 0.602 175.504 174.900 0.003 0.000 1.312 387 G CA -0.167 44.965 45.100 0.055 0.000 0.896 387 G HN 0.579 nan 8.290 nan 0.000 0.574 388 R N 0.524 121.010 120.500 -0.024 0.000 2.555 388 R HA 0.299 4.639 4.340 -0.000 0.000 0.272 388 R C 0.690 176.933 176.300 -0.094 0.000 1.089 388 R CA -0.024 56.039 56.100 -0.061 0.000 1.126 388 R CB 0.061 30.331 30.300 -0.050 0.000 1.250 388 R HN 0.484 nan 8.270 nan 0.000 0.551 389 R N 0.446 120.879 120.500 -0.111 0.000 2.674 389 R HA 0.433 4.773 4.340 -0.000 0.000 0.266 389 R C -0.290 175.863 176.300 -0.245 0.000 1.016 389 R CA -0.791 55.213 56.100 -0.161 0.000 1.062 389 R CB 1.341 31.555 30.300 -0.142 0.000 1.142 389 R HN 0.130 nan 8.270 nan 0.000 0.517 390 I N 3.265 123.682 120.570 -0.255 0.000 2.668 390 I HA 0.217 4.387 4.170 -0.000 0.000 0.276 390 I C -1.985 173.923 176.117 -0.348 0.000 1.139 390 I CA -2.137 58.996 61.300 -0.277 0.000 1.133 390 I CB 0.915 38.802 38.000 -0.189 0.000 1.327 390 I HN 0.357 nan 8.210 nan 0.000 0.520 391 P HA -0.102 nan 4.420 nan 0.000 0.249 391 P C 1.696 178.233 177.300 -1.272 0.000 1.227 391 P CA 0.304 62.821 63.100 -0.972 0.000 0.753 391 P CB 0.245 31.081 31.700 -1.440 0.000 0.966 392 L N 0.521 121.437 121.223 -0.511 0.000 1.990 392 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 392 L C 2.146 179.031 176.870 0.026 0.000 1.072 392 L CA 2.488 57.326 54.840 -0.002 0.000 0.755 392 L CB -1.267 40.883 42.059 0.151 0.000 0.889 392 L HN 0.049 nan 8.230 nan 0.000 0.432 393 A N -1.702 121.051 122.820 -0.112 0.000 2.021 393 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 393 A C 2.189 179.724 177.584 -0.081 0.000 1.163 393 A CA 1.020 53.019 52.037 -0.062 0.000 0.676 393 A CB -0.515 18.436 19.000 -0.083 0.000 0.818 393 A HN 0.573 nan 8.150 nan 0.000 0.453 394 E N -0.619 119.454 120.200 -0.211 0.000 2.049 394 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 394 E C 1.561 178.143 176.600 -0.031 0.000 1.007 394 E CA 1.529 57.812 56.400 -0.195 0.000 0.809 394 E CB -0.254 29.216 29.700 -0.382 0.000 0.749 394 E HN 0.786 nan 8.360 nan 0.000 0.450 395 W N 1.046 122.370 121.300 0.040 0.000 2.297 395 W HA -0.360 4.300 4.660 0.000 0.000 0.343 395 W C 2.479 179.041 176.519 0.071 0.000 1.393 395 W CA 0.863 58.250 57.345 0.069 0.000 1.240 395 W CB -0.668 28.840 29.460 0.081 0.000 1.092 395 W HN 0.185 nan 8.180 nan 0.000 0.476 396 E N 0.650 121.063 120.200 0.355 0.000 2.164 396 E HA -0.321 4.029 4.350 -0.000 0.000 0.206 396 E C 2.194 178.893 176.600 0.166 0.000 1.032 396 E CA 2.392 58.934 56.400 0.236 0.000 0.832 396 E CB -0.739 29.061 29.700 0.167 0.000 0.742 396 E HN 0.373 nan 8.360 nan 0.000 0.460 397 S N 0.192 115.959 115.700 0.112 0.000 2.354 397 S HA -0.194 4.276 4.470 -0.000 0.000 0.219 397 S C 2.177 176.842 174.600 0.109 0.000 1.035 397 S CA 1.415 59.663 58.200 0.079 0.000 1.037 397 S CB -0.503 62.717 63.200 0.032 0.000 0.956 397 S HN 0.219 nan 8.310 nan 0.000 0.428 398 R N 0.721 121.304 120.500 0.138 0.000 2.094 398 R HA 0.001 4.341 4.340 -0.000 0.000 0.239 398 R C 2.458 178.864 176.300 0.176 0.000 1.137 398 R CA 2.068 58.268 56.100 0.167 0.000 0.943 398 R CB -0.672 29.772 30.300 0.240 0.000 0.850 398 R HN 0.546 nan 8.270 nan 0.000 0.433 399 I N 0.170 120.867 120.570 0.212 0.000 2.335 399 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 399 I C 2.374 178.570 176.117 0.132 0.000 1.129 399 I CA 1.252 62.654 61.300 0.170 0.000 1.402 399 I CB -0.441 37.667 38.000 0.180 0.000 1.069 399 I HN 0.294 nan 8.210 nan 0.000 0.424 400 A N 0.247 123.143 122.820 0.127 0.000 1.968 400 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 400 A C 2.059 179.693 177.584 0.083 0.000 1.169 400 A CA 1.026 53.124 52.037 0.102 0.000 0.638 400 A CB -0.264 18.792 19.000 0.093 0.000 0.812 400 A HN 0.302 nan 8.150 nan 0.000 0.446 401 E N 0.254 120.505 120.200 0.085 0.000 2.472 401 E HA 0.009 4.359 4.350 -0.000 0.000 0.200 401 E C 0.283 176.926 176.600 0.071 0.000 1.046 401 E CA 0.007 56.451 56.400 0.072 0.000 0.871 401 E CB -0.525 29.220 29.700 0.074 0.000 0.806 401 E HN 0.321 nan 8.360 nan 0.000 0.533 402 V N 2.652 122.613 119.914 0.079 0.000 2.617 402 V HA -0.075 4.045 4.120 -0.000 0.000 0.304 402 V C 0.405 176.535 176.094 0.059 0.000 1.040 402 V CA 0.665 63.008 62.300 0.073 0.000 1.149 402 V CB 0.618 32.486 31.823 0.076 0.000 0.914 402 V HN 0.069 nan 8.190 nan 0.000 0.487 403 D N 3.009 123.442 120.400 0.054 0.000 2.523 403 D HA 0.593 5.233 4.640 -0.000 0.000 0.236 403 D C 0.592 176.916 176.300 0.040 0.000 1.094 403 D CA -0.028 53.999 54.000 0.045 0.000 0.942 403 D CB 2.386 43.210 40.800 0.041 0.000 1.447 403 D HN 0.419 nan 8.370 nan 0.000 0.479 404 A N 1.958 124.799 122.820 0.034 0.000 2.015 404 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 404 A C 1.967 179.567 177.584 0.027 0.000 1.163 404 A CA 1.170 53.225 52.037 0.030 0.000 0.646 404 A CB -0.206 18.810 19.000 0.027 0.000 0.806 404 A HN 0.585 nan 8.150 nan 0.000 0.448 405 R N -0.738 119.779 120.500 0.027 0.000 2.090 405 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 405 R C 1.999 178.317 176.300 0.030 0.000 1.110 405 R CA 1.236 57.350 56.100 0.023 0.000 0.973 405 R CB -0.330 29.982 30.300 0.020 0.000 0.869 405 R HN 0.398 nan 8.270 nan 0.000 0.440 406 V N 0.149 120.087 119.914 0.040 0.000 2.287 406 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 406 V C 2.243 178.372 176.094 0.058 0.000 1.053 406 V CA 1.646 63.977 62.300 0.052 0.000 1.027 406 V CB -0.418 31.441 31.823 0.060 0.000 0.646 406 V HN 0.136 nan 8.190 nan 0.000 0.447 407 V N -0.094 119.851 119.914 0.052 0.000 2.427 407 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 407 V C 2.666 178.788 176.094 0.046 0.000 1.051 407 V CA 2.064 64.396 62.300 0.054 0.000 1.048 407 V CB -0.652 31.196 31.823 0.043 0.000 0.666 407 V HN 0.518 nan 8.190 nan 0.000 0.456 408 R N 0.046 120.563 120.500 0.028 0.000 2.066 408 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 408 R C 2.228 178.538 176.300 0.018 0.000 1.131 408 R CA 1.813 57.919 56.100 0.010 0.000 0.955 408 R CB -0.387 29.909 30.300 -0.006 0.000 0.851 408 R HN 0.617 nan 8.270 nan 0.000 0.432 409 E N 0.522 120.736 120.200 0.023 0.000 2.106 409 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 409 E C 2.031 178.663 176.600 0.054 0.000 0.984 409 E CA 1.192 57.603 56.400 0.020 0.000 0.806 409 E CB -0.059 29.651 29.700 0.018 0.000 0.750 409 E HN 0.085 nan 8.360 nan 0.000 0.458 410 V N 0.841 120.814 119.914 0.097 0.000 2.427 410 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 410 V C 2.333 178.589 176.094 0.269 0.000 1.051 410 V CA 1.309 63.714 62.300 0.175 0.000 1.048 410 V CB -0.303 31.618 31.823 0.162 0.000 0.666 410 V HN 0.478 nan 8.190 nan 0.000 0.456 411 C N 0.027 119.456 119.300 0.215 0.000 2.457 411 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 411 C C 2.956 178.155 174.990 0.349 0.000 1.309 411 C CA 1.326 60.542 59.018 0.330 0.000 1.735 411 C CB -0.913 26.913 27.740 0.144 0.000 1.992 411 C HN 0.613 nan 8.230 nan 0.000 0.493 412 S N 0.561 116.351 115.700 0.150 0.000 2.555 412 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 412 S C 1.689 176.305 174.600 0.025 0.000 0.978 412 S CA 0.692 58.946 58.200 0.089 0.000 0.934 412 S CB -0.194 62.979 63.200 -0.046 0.000 0.766 412 S HN 0.648 nan 8.310 nan 0.000 0.533 413 K N 0.810 121.163 120.400 -0.080 0.000 2.031 413 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 413 K C 1.356 177.673 176.600 -0.473 0.000 1.049 413 K CA 1.287 57.347 56.287 -0.378 0.000 0.939 413 K CB -0.303 31.697 32.500 -0.834 0.000 0.717 413 K HN 0.498 nan 8.250 nan 0.000 0.438 414 Y N -1.146 119.048 120.300 -0.178 0.000 2.476 414 Y HA 0.073 4.623 4.550 -0.000 0.000 0.283 414 Y C 1.791 177.367 175.900 -0.540 0.000 1.109 414 Y CA 0.365 58.222 58.100 -0.404 0.000 1.246 414 Y CB 0.020 38.111 38.460 -0.614 0.000 1.068 414 Y HN -0.064 nan 8.280 nan 0.000 0.552 415 F N -2.987 116.932 119.950 -0.051 0.000 2.553 415 F HA 0.140 4.667 4.527 -0.000 0.000 0.282 415 F C 0.565 176.343 175.800 -0.035 0.000 1.089 415 F CA -0.824 57.087 58.000 -0.149 0.000 1.411 415 F CB -0.448 38.391 39.000 -0.269 0.000 1.125 415 F HN -0.224 nan 8.300 nan 0.000 0.610 416 Y N 2.778 123.135 120.300 0.095 0.000 2.544 416 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 416 Y C 1.143 177.061 175.900 0.029 0.000 1.136 416 Y CA -0.205 57.922 58.100 0.045 0.000 1.417 416 Y CB 0.138 38.605 38.460 0.011 0.000 1.229 416 Y HN 0.262 nan 8.280 nan 0.000 0.532 417 D N 1.812 122.020 120.400 -0.320 0.000 3.046 417 D HA -0.224 4.416 4.640 -0.000 0.000 0.210 417 D C -0.762 175.501 176.300 -0.062 0.000 1.124 417 D CA 0.922 54.802 54.000 -0.201 0.000 0.986 417 D CB -0.632 40.119 40.800 -0.081 0.000 1.118 417 D HN 0.633 nan 8.370 nan 0.000 0.416 418 Q N -0.121 119.655 119.800 -0.039 0.000 2.214 418 Q HA 0.451 4.791 4.340 -0.000 0.000 0.251 418 Q C -0.018 175.985 176.000 0.006 0.000 0.936 418 Q CA -0.291 55.493 55.803 -0.032 0.000 0.894 418 Q CB 1.792 30.488 28.738 -0.070 0.000 1.252 418 Q HN 0.275 nan 8.270 nan 0.000 0.448 419 C N 3.681 123.000 119.300 0.033 0.000 2.325 419 C HA 0.389 4.849 4.460 -0.000 0.000 0.347 419 C C -1.819 173.260 174.990 0.149 0.000 1.263 419 C CA -1.133 57.958 59.018 0.121 0.000 1.806 419 C CB 0.000 27.851 27.740 0.184 0.000 2.405 419 C HN 0.580 nan 8.230 nan 0.000 0.537 420 P HA 0.285 nan 4.420 nan 0.000 0.271 420 P C -0.775 176.684 177.300 0.265 0.000 1.233 420 P CA 0.103 63.299 63.100 0.160 0.000 0.789 420 P CB 0.515 32.262 31.700 0.079 0.000 0.951 421 A N 1.572 124.503 122.820 0.185 0.000 2.483 421 A HA 0.519 4.838 4.320 -0.000 0.000 0.308 421 A C -0.982 176.702 177.584 0.167 0.000 1.291 421 A CA -0.478 51.651 52.037 0.154 0.000 0.774 421 A CB 0.257 19.290 19.000 0.054 0.000 1.134 421 A HN 0.297 nan 8.150 nan 0.000 0.471 422 V N 1.939 121.972 119.914 0.198 0.000 2.487 422 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 422 V C 0.221 176.403 176.094 0.146 0.000 1.028 422 V CA -0.072 62.328 62.300 0.167 0.000 0.860 422 V CB 1.528 33.446 31.823 0.159 0.000 0.991 422 V HN 1.156 nan 8.190 nan 0.000 0.427 423 A N 3.652 126.547 122.820 0.124 0.000 2.401 423 A HA 1.012 5.332 4.320 -0.000 0.000 0.310 423 A C -0.035 177.636 177.584 0.146 0.000 1.075 423 A CA -0.041 52.090 52.037 0.155 0.000 0.746 423 A CB 2.045 21.165 19.000 0.200 0.000 1.277 423 A HN 1.089 nan 8.150 nan 0.000 0.425 424 G N -1.087 107.832 108.800 0.198 0.000 2.949 424 G HA2 0.624 4.584 3.960 -0.000 0.000 0.285 424 G HA3 0.624 4.584 3.960 -0.000 0.000 0.285 424 G C -1.499 173.588 174.900 0.312 0.000 1.395 424 G CA -0.438 44.774 45.100 0.188 0.000 0.901 424 G HN 1.185 nan 8.290 nan 0.000 0.519 425 F N 1.187 121.201 119.950 0.106 0.000 2.599 425 F HA 0.483 5.010 4.527 -0.000 0.000 0.367 425 F C 0.920 176.729 175.800 0.015 0.000 1.517 425 F CA -0.172 57.853 58.000 0.043 0.000 1.090 425 F CB 0.260 39.225 39.000 -0.058 0.000 1.758 425 F HN 0.924 nan 8.300 nan 0.000 0.550 426 G N 3.257 112.045 108.800 -0.020 0.000 3.799 426 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 426 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 426 G C -2.272 172.636 174.900 0.013 0.000 1.229 426 G CA -0.828 44.266 45.100 -0.010 0.000 0.869 426 G HN 0.344 nan 8.290 nan 0.000 0.570 427 P HA -0.047 nan 4.420 nan 0.000 0.235 427 P C 0.565 177.917 177.300 0.087 0.000 1.080 427 P CA 0.743 63.880 63.100 0.062 0.000 1.096 427 P CB -0.464 31.296 31.700 0.100 0.000 1.085 428 I N 0.636 121.239 120.570 0.055 0.000 3.914 428 I HA 0.132 4.302 4.170 -0.000 0.000 0.333 428 I C 1.838 177.994 176.117 0.065 0.000 1.449 428 I CA -0.081 61.261 61.300 0.070 0.000 1.135 428 I CB -0.304 37.738 38.000 0.070 0.000 1.073 428 I HN 0.184 nan 8.210 nan 0.000 0.401 429 E N 2.251 122.488 120.200 0.063 0.000 2.160 429 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 429 E C 2.017 178.652 176.600 0.059 0.000 0.991 429 E CA 1.380 57.812 56.400 0.054 0.000 0.810 429 E CB 0.148 29.877 29.700 0.049 0.000 0.742 429 E HN 0.700 nan 8.360 nan 0.000 0.466 430 Q N 0.437 120.279 119.800 0.071 0.000 2.425 430 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 430 Q C 0.327 176.362 176.000 0.058 0.000 0.933 430 Q CA -0.295 55.541 55.803 0.056 0.000 0.939 430 Q CB 0.148 28.913 28.738 0.045 0.000 1.044 430 Q HN 0.176 nan 8.270 nan 0.000 0.513 431 L N 3.337 124.604 121.223 0.073 0.000 2.584 431 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 431 L C -2.172 174.734 176.870 0.061 0.000 1.195 431 L CA -1.020 53.869 54.840 0.081 0.000 0.920 431 L CB 0.255 42.367 42.059 0.088 0.000 1.173 431 L HN 0.054 nan 8.230 nan 0.000 0.489 432 P HA -0.119 nan 4.420 nan 0.000 0.263 432 P C -1.003 176.312 177.300 0.025 0.000 1.162 432 P CA 0.256 63.370 63.100 0.022 0.000 0.758 432 P CB 0.253 31.950 31.700 -0.006 0.000 0.773 433 D N 1.465 121.878 120.400 0.022 0.000 2.414 433 D HA -0.079 4.561 4.640 -0.000 0.000 0.242 433 D C 1.020 177.350 176.300 0.049 0.000 1.129 433 D CA 0.004 54.033 54.000 0.049 0.000 0.885 433 D CB 0.263 41.092 40.800 0.047 0.000 1.198 433 D HN 0.366 nan 8.370 nan 0.000 0.437 434 Y N 3.814 124.125 120.300 0.018 0.000 2.139 434 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 434 Y C 1.638 177.546 175.900 0.014 0.000 1.179 434 Y CA 2.022 60.133 58.100 0.019 0.000 1.161 434 Y CB -0.162 38.309 38.460 0.018 0.000 0.970 434 Y HN 0.536 nan 8.280 nan 0.000 0.511 435 N N -0.252 118.523 118.700 0.125 0.000 2.309 435 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 435 N C 1.742 177.221 175.510 -0.051 0.000 1.018 435 N CA 0.904 53.994 53.050 0.065 0.000 0.876 435 N CB -0.102 38.440 38.487 0.091 0.000 0.972 435 N HN 0.341 nan 8.380 nan 0.000 0.434 436 R N 1.505 121.958 120.500 -0.078 0.000 2.062 436 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 436 R C 2.389 178.565 176.300 -0.206 0.000 1.136 436 R CA 0.476 56.496 56.100 -0.134 0.000 0.948 436 R CB -1.133 29.104 30.300 -0.104 0.000 0.845 436 R HN 0.295 nan 8.270 nan 0.000 0.430 437 I N 0.837 121.271 120.570 -0.227 0.000 2.236 437 I HA -0.342 3.828 4.170 -0.000 0.000 0.249 437 I C 2.581 178.531 176.117 -0.279 0.000 1.102 437 I CA 1.557 62.698 61.300 -0.264 0.000 1.365 437 I CB -0.408 37.400 38.000 -0.320 0.000 1.051 437 I HN 0.078 nan 8.210 nan 0.000 0.420 438 R N 1.402 121.707 120.500 -0.325 0.000 2.062 438 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 438 R C 2.254 178.502 176.300 -0.086 0.000 1.136 438 R CA 1.996 57.981 56.100 -0.191 0.000 0.948 438 R CB -0.760 29.489 30.300 -0.086 0.000 0.845 438 R HN 0.116 nan 8.270 nan 0.000 0.430 439 S N -0.462 115.171 115.700 -0.113 0.000 2.537 439 S HA -0.009 4.461 4.470 -0.000 0.000 0.240 439 S C 1.483 175.721 174.600 -0.604 0.000 0.981 439 S CA 0.929 58.973 58.200 -0.260 0.000 0.948 439 S CB -0.167 62.885 63.200 -0.247 0.000 0.759 439 S HN 0.677 nan 8.310 nan 0.000 0.531 440 G N 0.703 109.278 108.800 -0.375 0.000 2.712 440 G HA2 0.014 3.974 3.960 -0.000 0.000 0.212 440 G HA3 0.014 3.974 3.960 -0.000 0.000 0.212 440 G C 0.968 175.727 174.900 -0.234 0.000 1.142 440 G CA -0.003 44.890 45.100 -0.346 0.000 0.789 440 G HN 0.446 nan 8.290 nan 0.000 0.535 441 M N 0.522 120.016 119.600 -0.177 0.000 2.505 441 M HA 0.329 4.809 4.480 -0.000 0.000 0.230 441 M C -0.170 175.971 176.300 -0.264 0.000 1.153 441 M CA 0.069 55.300 55.300 -0.115 0.000 0.997 441 M CB -0.512 32.075 32.600 -0.020 0.000 1.606 441 M HN 0.293 nan 8.290 nan 0.000 0.481 442 F N -2.258 117.512 119.950 -0.300 0.000 2.629 442 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 442 F C -1.936 173.980 175.800 0.193 0.000 1.081 442 F CA -1.630 56.148 58.000 -0.370 0.000 0.954 442 F CB 0.818 39.572 39.000 -0.410 0.000 1.337 442 F HN -0.120 nan 8.300 nan 0.000 0.474 443 W N 4.666 126.198 121.300 0.387 0.000 2.394 443 W HA 0.494 5.154 4.660 -0.000 0.000 0.312 443 W C -0.052 176.636 176.519 0.281 0.000 0.981 443 W CA -1.060 56.413 57.345 0.212 0.000 1.519 443 W CB 1.422 31.002 29.460 0.200 0.000 1.304 443 W HN 0.632 nan 8.180 nan 0.000 0.412 444 L N 2.498 123.928 121.223 0.346 0.000 2.189 444 L HA 0.350 4.690 4.340 -0.000 0.000 0.199 444 L C 1.030 177.942 176.870 0.070 0.000 1.074 444 L CA 1.692 56.691 54.840 0.264 0.000 0.783 444 L CB -0.156 42.108 42.059 0.341 0.000 0.955 444 L HN 0.184 nan 8.230 nan 0.000 0.460 445 R N -3.613 116.898 120.500 0.019 0.000 2.826 445 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 445 R C -1.568 174.793 176.300 0.101 0.000 1.031 445 R CA -0.682 55.392 56.100 -0.043 0.000 0.900 445 R CB 1.616 31.931 30.300 0.025 0.000 1.318 445 R HN -0.152 nan 8.270 nan 0.000 0.447 446 F N 0.000 119.819 119.950 -0.219 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 446 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574