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 2hwg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISGILASPGI AFGKALLLKE DEIVIDRKKI SADQVDQEVE RFLSGRAKAS DATA SEQUENCE AQLETIKTKA GETFGEEKEA IFEGHIXLLE DEELEQEIIA LIKDKHXTAD DATA SEQUENCE AAAHEVIEGQ ASALEELDDE YLKERAADVR DIGKRLLRNI LGLKIIDLSA DATA SEQUENCE IQDEVILVAA DLTPSETAQL NLKKVLGFIT DAGGRTSXTS IXARSLELPA DATA SEQUENCE IVGTGSVTSQ VKNDDYLILD AVNNQVYVNP TNEVIDKXRA VQEQVASEKA DATA SEQUENCE ELAKLKDLPA ITLDGHQVEV CANIGTVRDV EGAERNGAEG VGLYRTEFLF DATA SEQUENCE XDRDALPTEE EQFAAYKAVA EACGSQAVIV RTXDIGGDKE LPYXNFPKEE DATA SEQUENCE NPFLGWRAIR IAXDRREILR DQLRAILRAS AFGKLRIXFP XIISVEEVRA DATA SEQUENCE LRKEIEIYKQ ELRDEGKAFD ESIEIGVXVE TPAAATIARH LAKEVDFFSI DATA SEQUENCE GTNDLTQYTL AVDRGNDXIS HLYQPXSPSV LNLIKQVIDA SHAEGKWTGX DATA SEQUENCE CGELAGDERA TLLLLGXGLD EFSXSAISIP RIKKIIRNTN FEDAKVLAEQ DATA SEQUENCE ALAQPTTDEL XTLVNKFIEE KT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.050 176.117 -0.112 0.000 1.063 2 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 2 I CB 0.000 37.943 38.000 -0.094 0.000 1.214 3 S N 3.465 119.118 115.700 -0.079 0.000 2.566 3 S HA 0.918 5.390 4.470 0.003 0.000 0.273 3 S C -0.599 173.971 174.600 -0.050 0.000 1.157 3 S CA 0.218 58.373 58.200 -0.075 0.000 0.938 3 S CB 1.945 65.104 63.200 -0.069 0.000 1.087 3 S HN 0.960 nan 8.310 nan 0.000 0.474 4 G N 2.765 111.536 108.800 -0.048 0.000 3.253 4 G HA2 0.657 4.619 3.960 0.003 0.000 0.175 4 G HA3 0.657 4.619 3.960 0.003 0.000 0.175 4 G C -1.396 173.489 174.900 -0.026 0.000 1.098 4 G CA -0.642 44.440 45.100 -0.030 0.000 0.790 4 G HN 0.709 nan 8.290 nan 0.000 0.648 5 I N 0.758 121.314 120.570 -0.023 0.000 2.404 5 I HA 0.354 4.526 4.170 0.003 0.000 0.293 5 I C -0.203 175.893 176.117 -0.035 0.000 0.992 5 I CA -0.418 60.869 61.300 -0.020 0.000 1.149 5 I CB 2.079 40.071 38.000 -0.013 0.000 1.315 5 I HN 0.203 nan 8.210 nan 0.000 0.446 6 L N 5.412 126.615 121.223 -0.033 0.000 2.513 6 L HA 0.119 4.460 4.340 0.003 0.000 0.272 6 L C 0.955 177.799 176.870 -0.043 0.000 1.187 6 L CA 0.549 55.362 54.840 -0.045 0.000 0.895 6 L CB 0.995 43.036 42.059 -0.029 0.000 1.147 6 L HN 0.924 nan 8.230 nan 0.000 0.483 7 A N 2.575 125.352 122.820 -0.070 0.000 1.988 7 A HA 0.273 4.595 4.320 0.003 0.000 0.198 7 A C 0.584 178.129 177.584 -0.064 0.000 1.507 7 A CA 0.382 52.381 52.037 -0.062 0.000 0.901 7 A CB 0.506 19.456 19.000 -0.083 0.000 1.007 7 A HN 0.545 nan 8.150 nan 0.000 0.502 8 S N 0.372 116.007 115.700 -0.109 0.000 2.572 8 S HA 0.637 5.108 4.470 0.003 0.000 0.274 8 S C -3.231 171.310 174.600 -0.099 0.000 1.150 8 S CA -1.441 56.703 58.200 -0.094 0.000 0.944 8 S CB 1.825 64.946 63.200 -0.131 0.000 1.071 8 S HN 0.061 nan 8.310 nan 0.000 0.479 9 P HA 0.708 nan 4.420 nan 0.000 0.277 9 P C 0.211 177.485 177.300 -0.043 0.000 1.271 9 P CA 0.260 63.334 63.100 -0.044 0.000 0.795 9 P CB 0.558 32.246 31.700 -0.019 0.000 1.101 10 G N -0.930 107.854 108.800 -0.026 0.000 2.392 10 G HA2 0.192 4.153 3.960 0.003 0.000 0.677 10 G HA3 0.192 4.153 3.960 0.003 0.000 0.677 10 G C -1.771 173.122 174.900 -0.010 0.000 1.334 10 G CA -0.797 44.298 45.100 -0.009 0.000 0.961 10 G HN 0.394 nan 8.290 nan 0.000 0.616 11 I N 0.520 121.108 120.570 0.030 0.000 2.493 11 I HA 0.826 4.998 4.170 0.003 0.000 0.298 11 I C 0.626 176.767 176.117 0.040 0.000 0.998 11 I CA -0.584 60.725 61.300 0.015 0.000 1.137 11 I CB 2.018 40.086 38.000 0.114 0.000 1.310 11 I HN 1.300 nan 8.210 nan 0.000 0.445 12 A N 4.736 127.489 122.820 -0.111 0.000 2.393 12 A HA 0.870 5.192 4.320 0.003 0.000 0.306 12 A C -1.514 175.929 177.584 -0.234 0.000 1.050 12 A CA -0.385 51.635 52.037 -0.030 0.000 0.724 12 A CB 0.739 19.700 19.000 -0.066 0.000 1.248 12 A HN 0.425 nan 8.150 nan 0.000 0.424 13 F N 1.375 121.266 119.950 -0.097 0.000 2.427 13 F HA 0.707 5.236 4.527 0.003 0.000 0.348 13 F C 0.795 176.433 175.800 -0.270 0.000 1.125 13 F CA -0.180 57.699 58.000 -0.203 0.000 0.989 13 F CB 2.367 41.360 39.000 -0.012 0.000 1.165 13 F HN 0.893 nan 8.300 nan 0.000 0.442 14 G N 2.262 110.775 108.800 -0.478 0.000 2.579 14 G HA2 0.420 4.381 3.960 0.003 0.000 0.292 14 G HA3 0.420 4.381 3.960 0.003 0.000 0.292 14 G C -1.740 172.988 174.900 -0.286 0.000 1.484 14 G CA -1.204 43.742 45.100 -0.256 0.000 0.813 14 G HN 0.327 nan 8.290 nan 0.000 0.515 15 K N 0.317 120.723 120.400 0.009 0.000 2.382 15 K HA 0.529 4.850 4.320 0.003 0.000 0.275 15 K C 0.705 177.313 176.600 0.013 0.000 1.009 15 K CA 0.308 56.638 56.287 0.072 0.000 0.970 15 K CB 1.186 33.765 32.500 0.132 0.000 0.934 15 K HN 0.737 nan 8.250 nan 0.000 0.479 16 A N 2.885 125.715 122.820 0.017 0.000 2.450 16 A HA 0.291 4.612 4.320 0.003 0.000 0.255 16 A C -0.875 176.724 177.584 0.025 0.000 1.096 16 A CA -0.293 51.751 52.037 0.012 0.000 0.778 16 A CB 0.078 19.085 19.000 0.012 0.000 1.031 16 A HN 0.510 nan 8.150 nan 0.000 0.494 17 L N 3.789 125.026 121.223 0.024 0.000 2.377 17 L HA 0.519 4.860 4.340 0.003 0.000 0.270 17 L C -1.189 175.694 176.870 0.022 0.000 0.991 17 L CA -0.424 54.431 54.840 0.024 0.000 0.851 17 L CB 1.097 43.170 42.059 0.025 0.000 1.218 17 L HN 0.538 nan 8.230 nan 0.000 0.420 18 L N 5.413 126.648 121.223 0.019 0.000 2.325 18 L HA 0.226 4.568 4.340 0.003 0.000 0.284 18 L C 1.186 178.063 176.870 0.011 0.000 1.089 18 L CA 0.514 55.363 54.840 0.016 0.000 0.836 18 L CB 1.164 43.232 42.059 0.016 0.000 1.184 18 L HN 0.714 nan 8.230 nan 0.000 0.444 19 L N 2.449 123.675 121.223 0.005 0.000 2.291 19 L HA 0.016 4.358 4.340 0.003 0.000 0.214 19 L C 1.348 178.218 176.870 -0.000 0.000 1.120 19 L CA 0.439 55.277 54.840 -0.003 0.000 0.799 19 L CB -0.110 41.938 42.059 -0.019 0.000 0.925 19 L HN 0.509 nan 8.230 nan 0.000 0.446 20 K N 2.577 122.978 120.400 0.003 0.000 2.366 20 K HA -0.162 4.160 4.320 0.003 0.000 0.272 20 K C -0.398 176.207 176.600 0.008 0.000 1.151 20 K CA 0.598 56.888 56.287 0.005 0.000 1.173 20 K CB -0.089 32.416 32.500 0.007 0.000 0.853 20 K HN 0.275 nan 8.250 nan 0.000 0.473 21 E N 3.456 123.661 120.200 0.009 0.000 2.289 21 E HA 0.040 4.391 4.350 0.003 0.000 0.278 21 E C -0.616 175.991 176.600 0.013 0.000 1.032 21 E CA -0.337 56.071 56.400 0.012 0.000 0.854 21 E CB 0.621 30.329 29.700 0.014 0.000 1.046 21 E HN 0.400 nan 8.360 nan 0.000 0.409 22 D N 3.568 123.976 120.400 0.014 0.000 2.424 22 D HA -0.027 4.614 4.640 0.003 0.000 0.244 22 D C -0.193 176.116 176.300 0.014 0.000 1.134 22 D CA 0.121 54.129 54.000 0.013 0.000 0.881 22 D CB 0.781 41.589 40.800 0.013 0.000 1.191 22 D HN 0.525 nan 8.370 nan 0.000 0.445 23 E N 1.241 121.448 120.200 0.011 0.000 2.392 23 E HA 0.155 4.507 4.350 0.003 0.000 0.264 23 E C -0.241 176.365 176.600 0.010 0.000 1.024 23 E CA -0.308 56.098 56.400 0.010 0.000 0.903 23 E CB 0.617 30.321 29.700 0.006 0.000 0.963 23 E HN 0.330 nan 8.360 nan 0.000 0.432 24 I N 3.399 123.976 120.570 0.012 0.000 2.372 24 I HA 0.019 4.191 4.170 0.003 0.000 0.298 24 I C -0.802 175.309 176.117 -0.011 0.000 1.137 24 I CA -0.412 60.895 61.300 0.011 0.000 1.314 24 I CB 0.399 38.416 38.000 0.029 0.000 1.444 24 I HN 0.382 nan 8.210 nan 0.000 0.541 25 V N 8.198 128.106 119.914 -0.011 0.000 2.318 25 V HA 0.274 4.396 4.120 0.003 0.000 0.271 25 V C 0.268 176.344 176.094 -0.031 0.000 1.030 25 V CA -0.560 61.725 62.300 -0.024 0.000 0.844 25 V CB 0.928 32.743 31.823 -0.013 0.000 1.015 25 V HN 0.404 nan 8.190 nan 0.000 0.460 26 I N 4.153 124.684 120.570 -0.064 0.000 2.436 26 I HA 0.138 4.310 4.170 0.003 0.000 0.289 26 I C 0.607 176.698 176.117 -0.044 0.000 1.083 26 I CA 0.176 61.435 61.300 -0.068 0.000 1.372 26 I CB 0.485 38.392 38.000 -0.155 0.000 1.408 26 I HN 0.543 nan 8.210 nan 0.000 0.516 27 D N 6.379 126.768 120.400 -0.019 0.000 2.412 27 D HA 0.023 4.665 4.640 0.003 0.000 0.257 27 D C 0.858 177.152 176.300 -0.010 0.000 1.217 27 D CA 0.423 54.418 54.000 -0.009 0.000 0.897 27 D CB 0.665 41.467 40.800 0.004 0.000 1.132 27 D HN 0.372 nan 8.370 nan 0.000 0.493 28 R N 2.785 123.278 120.500 -0.012 0.000 2.362 28 R HA 0.075 4.417 4.340 0.003 0.000 0.227 28 R C 0.098 176.399 176.300 0.001 0.000 0.905 28 R CA -0.218 55.876 56.100 -0.009 0.000 1.067 28 R CB 0.367 30.656 30.300 -0.018 0.000 1.078 28 R HN 0.334 nan 8.270 nan 0.000 0.516 29 K N 2.052 122.454 120.400 0.004 0.000 2.412 29 K HA 0.040 4.361 4.320 0.003 0.000 0.284 29 K C 0.210 176.820 176.600 0.018 0.000 1.046 29 K CA 0.183 56.474 56.287 0.008 0.000 0.999 29 K CB 0.547 33.051 32.500 0.007 0.000 0.941 29 K HN -0.307 nan 8.250 nan 0.000 0.474 30 K N 2.764 123.176 120.400 0.020 0.000 2.440 30 K HA 0.022 4.343 4.320 0.003 0.000 0.270 30 K C 0.670 177.299 176.600 0.048 0.000 0.980 30 K CA 0.173 56.484 56.287 0.041 0.000 0.953 30 K CB 0.169 32.686 32.500 0.028 0.000 0.925 30 K HN 0.609 nan 8.250 nan 0.000 0.497 31 I N -2.869 117.761 120.570 0.100 0.000 3.062 31 I HA 0.389 4.560 4.170 0.003 0.000 0.316 31 I C 0.341 176.528 176.117 0.117 0.000 1.041 31 I CA -0.715 60.646 61.300 0.103 0.000 1.069 31 I CB 1.697 39.760 38.000 0.104 0.000 1.300 31 I HN 0.228 nan 8.210 nan 0.000 0.518 32 S N 0.581 116.341 115.700 0.101 0.000 2.651 32 S HA 0.636 5.107 4.470 0.003 0.000 0.291 32 S C 1.067 175.768 174.600 0.168 0.000 1.141 32 S CA -0.127 58.109 58.200 0.060 0.000 1.027 32 S CB 1.514 64.727 63.200 0.021 0.000 1.043 32 S HN 0.877 nan 8.310 nan 0.000 0.530 33 A N 2.584 125.493 122.820 0.149 0.000 1.958 33 A HA -0.165 4.157 4.320 0.003 0.000 0.221 33 A C 1.629 179.273 177.584 0.099 0.000 1.178 33 A CA 2.181 54.330 52.037 0.186 0.000 0.642 33 A CB -0.739 18.342 19.000 0.135 0.000 0.816 33 A HN 0.874 nan 8.150 nan 0.000 0.453 34 D N -0.786 119.654 120.400 0.067 0.000 2.183 34 D HA -0.113 4.528 4.640 0.003 0.000 0.203 34 D C 2.122 178.449 176.300 0.044 0.000 0.969 34 D CA 1.239 55.266 54.000 0.045 0.000 0.842 34 D CB -0.320 40.499 40.800 0.032 0.000 0.957 34 D HN 0.656 nan 8.370 nan 0.000 0.484 35 Q N 0.323 120.156 119.800 0.056 0.000 2.167 35 Q HA -0.061 4.281 4.340 0.003 0.000 0.202 35 Q C 2.284 178.311 176.000 0.044 0.000 0.970 35 Q CA 0.308 56.141 55.803 0.051 0.000 0.855 35 Q CB 0.098 28.871 28.738 0.059 0.000 0.911 35 Q HN 0.068 nan 8.270 nan 0.000 0.438 36 V N 1.774 121.716 119.914 0.046 0.000 2.636 36 V HA -0.318 3.803 4.120 0.003 0.000 0.258 36 V C 0.788 176.887 176.094 0.007 0.000 1.092 36 V CA 2.267 64.570 62.300 0.005 0.000 1.110 36 V CB -0.409 31.398 31.823 -0.027 0.000 0.685 36 V HN 0.427 nan 8.190 nan 0.000 0.481 37 D N -1.977 118.436 120.400 0.021 0.000 2.269 37 D HA -0.077 4.565 4.640 0.003 0.000 0.220 37 D C 2.264 178.584 176.300 0.032 0.000 0.962 37 D CA 0.344 54.358 54.000 0.024 0.000 0.884 37 D CB -0.256 40.557 40.800 0.022 0.000 1.023 37 D HN 0.302 nan 8.370 nan 0.000 0.484 38 Q N 0.625 120.444 119.800 0.032 0.000 2.112 38 Q HA -0.180 4.162 4.340 0.003 0.000 0.206 38 Q C 1.736 177.763 176.000 0.046 0.000 0.987 38 Q CA 1.057 56.881 55.803 0.035 0.000 0.858 38 Q CB -0.085 28.672 28.738 0.032 0.000 0.905 38 Q HN 0.377 nan 8.270 nan 0.000 0.420 39 E N 0.096 120.323 120.200 0.046 0.000 2.076 39 E HA -0.064 4.287 4.350 0.003 0.000 0.190 39 E C 2.328 178.981 176.600 0.088 0.000 0.979 39 E CA 0.381 56.815 56.400 0.057 0.000 0.807 39 E CB -0.244 29.478 29.700 0.037 0.000 0.761 39 E HN 0.099 nan 8.360 nan 0.000 0.454 40 V N 1.869 121.827 119.914 0.073 0.000 2.250 40 V HA -0.288 3.834 4.120 0.003 0.000 0.250 40 V C 2.503 178.694 176.094 0.162 0.000 1.060 40 V CA 2.331 64.702 62.300 0.118 0.000 1.030 40 V CB -0.475 31.391 31.823 0.071 0.000 0.643 40 V HN 0.349 nan 8.190 nan 0.000 0.445 41 E N -0.386 119.870 120.200 0.093 0.000 2.204 41 E HA -0.216 4.136 4.350 0.003 0.000 0.194 41 E C 2.450 179.084 176.600 0.058 0.000 0.989 41 E CA 0.831 57.268 56.400 0.062 0.000 0.824 41 E CB -0.012 29.710 29.700 0.038 0.000 0.756 41 E HN 0.489 nan 8.360 nan 0.000 0.477 42 R N -0.257 120.292 120.500 0.081 0.000 2.073 42 R HA -0.147 4.194 4.340 0.003 0.000 0.234 42 R C 2.371 178.732 176.300 0.102 0.000 1.134 42 R CA 1.514 57.661 56.100 0.078 0.000 0.952 42 R CB -0.530 29.821 30.300 0.085 0.000 0.850 42 R HN 0.282 nan 8.270 nan 0.000 0.433 43 F N 1.494 121.448 119.950 0.008 0.000 2.113 43 F HA -0.088 4.440 4.527 0.002 0.000 0.297 43 F C 1.935 177.740 175.800 0.008 0.000 1.103 43 F CA 1.211 59.217 58.000 0.008 0.000 1.248 43 F CB -0.422 38.582 39.000 0.007 0.000 0.999 43 F HN -0.133 nan 8.300 nan 0.000 0.475 44 L N -0.105 120.978 121.223 -0.233 0.000 2.191 44 L HA -0.195 4.147 4.340 0.003 0.000 0.212 44 L C 2.769 179.500 176.870 -0.231 0.000 1.103 44 L CA 1.431 56.074 54.840 -0.329 0.000 0.769 44 L CB -0.877 41.136 42.059 -0.076 0.000 0.908 44 L HN 0.384 nan 8.230 nan 0.000 0.438 45 S N -0.035 115.587 115.700 -0.130 0.000 2.388 45 S HA -0.051 4.420 4.470 0.003 0.000 0.223 45 S C 2.008 176.552 174.600 -0.093 0.000 1.034 45 S CA 0.976 59.127 58.200 -0.082 0.000 0.963 45 S CB -0.258 62.923 63.200 -0.031 0.000 0.827 45 S HN 0.427 nan 8.310 nan 0.000 0.481 46 G N 1.327 110.069 108.800 -0.096 0.000 2.484 46 G HA2 -0.071 3.890 3.960 0.003 0.000 0.218 46 G HA3 -0.071 3.890 3.960 0.003 0.000 0.218 46 G C 1.618 176.447 174.900 -0.118 0.000 1.130 46 G CA 0.210 45.268 45.100 -0.070 0.000 0.784 46 G HN 0.423 nan 8.290 nan 0.000 0.543 47 R N 0.556 120.907 120.500 -0.248 0.000 2.052 47 R HA 0.110 4.452 4.340 0.003 0.000 0.226 47 R C 2.902 179.103 176.300 -0.165 0.000 1.145 47 R CA 1.242 57.175 56.100 -0.278 0.000 0.952 47 R CB -0.616 29.337 30.300 -0.578 0.000 0.847 47 R HN 0.202 nan 8.270 nan 0.000 0.431 48 A N 1.744 124.466 122.820 -0.163 0.000 1.958 48 A HA -0.218 4.104 4.320 0.003 0.000 0.221 48 A C 2.091 179.637 177.584 -0.065 0.000 1.178 48 A CA 1.803 53.782 52.037 -0.097 0.000 0.642 48 A CB -0.390 18.557 19.000 -0.087 0.000 0.816 48 A HN 0.362 nan 8.150 nan 0.000 0.453 49 K N -0.883 119.479 120.400 -0.063 0.000 2.103 49 K HA 0.047 4.368 4.320 0.003 0.000 0.204 49 K C 2.290 178.873 176.600 -0.028 0.000 1.052 49 K CA 0.908 57.172 56.287 -0.038 0.000 0.945 49 K CB -0.224 32.257 32.500 -0.031 0.000 0.722 49 K HN 0.463 nan 8.250 nan 0.000 0.443 50 A N 0.517 123.317 122.820 -0.032 0.000 1.929 50 A HA -0.091 4.231 4.320 0.003 0.000 0.216 50 A C 2.183 179.765 177.584 -0.004 0.000 1.176 50 A CA 1.485 53.516 52.037 -0.010 0.000 0.628 50 A CB -0.357 18.638 19.000 -0.007 0.000 0.816 50 A HN 0.149 nan 8.150 nan 0.000 0.444 51 S N -0.708 114.980 115.700 -0.020 0.000 2.387 51 S HA 0.084 4.555 4.470 0.003 0.000 0.226 51 S C 2.198 176.792 174.600 -0.010 0.000 1.026 51 S CA 1.085 59.279 58.200 -0.010 0.000 0.972 51 S CB -0.401 62.784 63.200 -0.025 0.000 0.814 51 S HN 0.744 nan 8.310 nan 0.000 0.477 52 A N 1.368 124.176 122.820 -0.020 0.000 1.842 52 A HA -0.253 4.069 4.320 0.003 0.000 0.217 52 A C 1.962 179.533 177.584 -0.021 0.000 1.206 52 A CA 2.094 54.119 52.037 -0.020 0.000 0.630 52 A CB -1.159 17.829 19.000 -0.021 0.000 0.839 52 A HN 0.608 nan 8.150 nan 0.000 0.447 53 Q N -0.551 119.238 119.800 -0.018 0.000 2.248 53 Q HA -0.138 4.204 4.340 0.003 0.000 0.208 53 Q C 1.994 177.969 176.000 -0.041 0.000 0.984 53 Q CA 1.536 57.324 55.803 -0.024 0.000 0.875 53 Q CB -0.370 28.361 28.738 -0.011 0.000 0.910 53 Q HN 0.708 nan 8.270 nan 0.000 0.433 54 L N -0.063 121.148 121.223 -0.021 0.000 2.127 54 L HA -0.106 4.235 4.340 0.003 0.000 0.203 54 L C 2.239 179.079 176.870 -0.050 0.000 1.080 54 L CA 0.525 55.352 54.840 -0.021 0.000 0.768 54 L CB -0.233 41.859 42.059 0.055 0.000 0.924 54 L HN 0.157 nan 8.230 nan 0.000 0.444 55 E N -0.056 120.128 120.200 -0.027 0.000 2.097 55 E HA -0.247 4.105 4.350 0.003 0.000 0.196 55 E C 2.066 178.632 176.600 -0.056 0.000 1.000 55 E CA 2.031 58.413 56.400 -0.030 0.000 0.804 55 E CB -0.437 29.252 29.700 -0.018 0.000 0.740 55 E HN 0.477 nan 8.360 nan 0.000 0.454 56 T N -1.990 112.524 114.554 -0.065 0.000 3.129 56 T HA 0.154 4.506 4.350 0.003 0.000 0.251 56 T C 1.679 176.305 174.700 -0.124 0.000 1.117 56 T CA 0.015 62.070 62.100 -0.075 0.000 1.034 56 T CB -0.164 68.673 68.868 -0.053 0.000 0.968 56 T HN 0.046 nan 8.240 nan 0.000 0.526 57 I N -0.508 119.944 120.570 -0.197 0.000 3.790 57 I HA 0.254 4.426 4.170 0.003 0.000 0.305 57 I C 2.518 178.354 176.117 -0.468 0.000 1.253 57 I CA 0.013 61.089 61.300 -0.374 0.000 1.355 57 I CB -0.022 37.667 38.000 -0.518 0.000 1.137 57 I HN 0.160 nan 8.210 nan 0.000 0.435 58 K N 1.328 121.558 120.400 -0.283 0.000 2.062 58 K HA -0.137 4.184 4.320 0.003 0.000 0.205 58 K C 2.123 178.682 176.600 -0.068 0.000 1.051 58 K CA 2.073 58.277 56.287 -0.138 0.000 0.941 58 K CB 0.006 32.495 32.500 -0.019 0.000 0.719 58 K HN 0.333 nan 8.250 nan 0.000 0.440 59 T N -0.390 114.127 114.554 -0.062 0.000 2.821 59 T HA -0.149 4.203 4.350 0.003 0.000 0.267 59 T C 1.877 176.558 174.700 -0.032 0.000 1.046 59 T CA 1.414 63.495 62.100 -0.033 0.000 1.139 59 T CB -0.184 68.668 68.868 -0.026 0.000 0.871 59 T HN 0.277 nan 8.240 nan 0.000 0.454 60 K N 2.047 122.411 120.400 -0.061 0.000 2.032 60 K HA 0.033 4.354 4.320 0.003 0.000 0.209 60 K C 2.357 178.967 176.600 0.016 0.000 1.048 60 K CA 1.344 57.607 56.287 -0.040 0.000 0.927 60 K CB -0.588 31.870 32.500 -0.069 0.000 0.712 60 K HN 0.381 nan 8.250 nan 0.000 0.441 61 A N 0.163 122.992 122.820 0.014 0.000 2.235 61 A HA 0.125 4.447 4.320 0.003 0.000 0.208 61 A C 1.914 179.581 177.584 0.138 0.000 1.172 61 A CA 0.818 52.952 52.037 0.161 0.000 0.786 61 A CB -0.393 18.710 19.000 0.172 0.000 0.804 61 A HN 0.536 nan 8.150 nan 0.000 0.479 62 G N -1.148 107.693 108.800 0.068 0.000 2.848 62 G HA2 0.120 4.082 3.960 0.003 0.000 0.208 62 G HA3 0.120 4.082 3.960 0.003 0.000 0.208 62 G C 1.066 175.995 174.900 0.049 0.000 1.152 62 G CA 0.566 45.699 45.100 0.054 0.000 0.789 62 G HN 0.498 nan 8.290 nan 0.000 0.531 63 E N -0.256 119.976 120.200 0.053 0.000 3.045 63 E HA -0.005 4.347 4.350 0.003 0.000 0.219 63 E C 1.983 178.600 176.600 0.029 0.000 1.168 63 E CA 0.463 56.881 56.400 0.029 0.000 1.067 63 E CB -0.564 29.139 29.700 0.006 0.000 2.714 63 E HN 0.144 nan 8.360 nan 0.000 0.562 64 T N 0.753 115.308 114.554 0.003 0.000 3.202 64 T HA -0.023 4.329 4.350 0.003 0.000 0.267 64 T C 0.634 175.243 174.700 -0.152 0.000 1.183 64 T CA 0.897 62.945 62.100 -0.087 0.000 1.055 64 T CB -0.197 68.590 68.868 -0.135 0.000 0.898 64 T HN 0.031 nan 8.240 nan 0.000 0.555 65 F N -0.078 119.877 119.950 0.009 0.000 2.964 65 F HA 0.448 4.976 4.527 0.002 0.000 0.371 65 F C 1.354 177.161 175.800 0.013 0.000 1.026 65 F CA 0.234 58.246 58.000 0.021 0.000 1.106 65 F CB 0.848 39.881 39.000 0.054 0.000 1.135 65 F HN 0.356 nan 8.300 nan 0.000 0.557 66 G N 0.767 109.676 108.800 0.180 0.000 2.384 66 G HA2 -0.164 3.797 3.960 0.003 0.000 0.204 66 G HA3 -0.164 3.797 3.960 0.003 0.000 0.204 66 G C 0.051 175.002 174.900 0.084 0.000 1.237 66 G CA -0.075 45.088 45.100 0.105 0.000 1.060 66 G HN 0.144 nan 8.290 nan 0.000 0.514 67 E N -0.522 119.710 120.200 0.054 0.000 2.526 67 E HA 0.252 4.603 4.350 0.003 0.000 0.208 67 E C 1.594 178.210 176.600 0.027 0.000 0.997 67 E CA 0.489 56.913 56.400 0.039 0.000 0.961 67 E CB 0.275 29.991 29.700 0.026 0.000 1.030 67 E HN 0.534 nan 8.360 nan 0.000 0.483 68 E N -0.011 120.201 120.200 0.021 0.000 2.162 68 E HA 0.017 4.369 4.350 0.003 0.000 0.193 68 E C 1.660 178.240 176.600 -0.034 0.000 0.953 68 E CA -0.005 56.391 56.400 -0.008 0.000 0.849 68 E CB 0.392 30.081 29.700 -0.018 0.000 0.810 68 E HN -0.052 nan 8.360 nan 0.000 0.470 69 K N 1.184 121.567 120.400 -0.029 0.000 2.113 69 K HA -0.254 4.067 4.320 0.003 0.000 0.208 69 K C 1.945 178.574 176.600 0.048 0.000 1.047 69 K CA 1.305 57.546 56.287 -0.076 0.000 0.928 69 K CB -0.191 32.267 32.500 -0.071 0.000 0.716 69 K HN 0.253 nan 8.250 nan 0.000 0.446 70 E N 0.611 120.864 120.200 0.088 0.000 2.033 70 E HA -0.228 4.123 4.350 0.003 0.000 0.199 70 E C 1.925 178.565 176.600 0.066 0.000 1.011 70 E CA 1.590 58.054 56.400 0.107 0.000 0.815 70 E CB -0.132 29.607 29.700 0.066 0.000 0.755 70 E HN 0.254 nan 8.360 nan 0.000 0.451 71 A N 0.943 123.771 122.820 0.013 0.000 1.908 71 A HA -0.198 4.124 4.320 0.003 0.000 0.218 71 A C 2.251 179.807 177.584 -0.046 0.000 1.181 71 A CA 1.744 53.779 52.037 -0.003 0.000 0.627 71 A CB -0.829 18.167 19.000 -0.007 0.000 0.818 71 A HN 0.428 nan 8.150 nan 0.000 0.445 72 I N -1.952 118.531 120.570 -0.145 0.000 2.151 72 I HA -0.302 3.870 4.170 0.003 0.000 0.243 72 I C 2.127 177.961 176.117 -0.471 0.000 1.080 72 I CA 1.663 62.768 61.300 -0.326 0.000 1.339 72 I CB -0.367 37.310 38.000 -0.538 0.000 1.039 72 I HN 0.321 nan 8.210 nan 0.000 0.409 73 F N -0.009 119.758 119.950 -0.306 0.000 2.512 73 F HA -0.039 4.490 4.527 0.002 0.000 0.296 73 F C 2.484 178.230 175.800 -0.089 0.000 1.110 73 F CA 0.676 58.474 58.000 -0.336 0.000 1.446 73 F CB -0.268 38.585 39.000 -0.246 0.000 1.092 73 F HN 0.011 nan 8.300 nan 0.000 0.554 74 E N 0.463 120.729 120.200 0.111 0.000 2.072 74 E HA -0.098 4.253 4.350 0.003 0.000 0.190 74 E C 2.537 179.198 176.600 0.103 0.000 0.982 74 E CA 1.107 57.563 56.400 0.095 0.000 0.803 74 E CB -0.578 29.159 29.700 0.061 0.000 0.755 74 E HN 0.363 nan 8.360 nan 0.000 0.453 75 G N -0.111 108.747 108.800 0.097 0.000 2.442 75 G HA2 -0.265 3.696 3.960 0.003 0.000 0.219 75 G HA3 -0.265 3.696 3.960 0.003 0.000 0.219 75 G C 1.336 176.340 174.900 0.173 0.000 1.141 75 G CA 1.085 46.255 45.100 0.117 0.000 0.763 75 G HN 0.312 nan 8.290 nan 0.000 0.554 76 H N 0.377 119.450 119.070 0.005 0.000 2.319 76 H HA 0.073 4.630 4.556 0.003 0.000 0.299 76 H C 1.773 177.128 175.328 0.046 0.000 1.092 76 H CA 0.442 56.505 56.048 0.026 0.000 1.302 76 H CB -0.409 29.398 29.762 0.075 0.000 1.373 76 H HN 0.289 nan 8.280 nan 0.000 0.497 80 L N 1.115 122.356 121.223 0.031 0.000 2.072 80 L HA 0.047 4.389 4.340 0.003 0.000 0.205 80 L C 1.554 178.450 176.870 0.044 0.000 1.079 80 L CA 2.110 56.973 54.840 0.039 0.000 0.752 80 L CB -0.054 42.027 42.059 0.037 0.000 0.906 80 L HN 0.169 nan 8.230 nan 0.000 0.436 81 E N -0.430 119.792 120.200 0.036 0.000 2.394 81 E HA 0.004 4.355 4.350 0.003 0.000 0.191 81 E C -0.355 176.272 176.600 0.044 0.000 1.044 81 E CA -0.238 56.181 56.400 0.032 0.000 0.939 81 E CB -0.069 29.642 29.700 0.018 0.000 1.089 81 E HN 0.366 nan 8.360 nan 0.000 0.456 82 D N 1.238 121.668 120.400 0.050 0.000 2.450 82 D HA -0.059 4.583 4.640 0.003 0.000 0.247 82 D C 0.606 176.940 176.300 0.056 0.000 1.162 82 D CA 0.487 54.514 54.000 0.045 0.000 0.879 82 D CB 0.911 41.733 40.800 0.037 0.000 1.163 82 D HN 0.027 nan 8.370 nan 0.000 0.472 83 E N 2.078 122.304 120.200 0.043 0.000 2.427 83 E HA -0.123 4.228 4.350 0.003 0.000 0.196 83 E C 0.951 177.572 176.600 0.035 0.000 1.028 83 E CA 0.262 56.689 56.400 0.045 0.000 0.864 83 E CB 0.282 30.002 29.700 0.033 0.000 0.813 83 E HN 0.452 nan 8.360 nan 0.000 0.514 84 E N 0.531 120.747 120.200 0.027 0.000 2.208 84 E HA -0.088 4.263 4.350 0.003 0.000 0.193 84 E C 1.606 178.212 176.600 0.010 0.000 0.988 84 E CA 0.531 56.939 56.400 0.013 0.000 0.828 84 E CB 0.116 29.820 29.700 0.007 0.000 0.763 84 E HN 0.148 nan 8.360 nan 0.000 0.478 85 L N 0.699 121.942 121.223 0.034 0.000 2.084 85 L HA -0.074 4.267 4.340 0.003 0.000 0.202 85 L C 2.208 179.101 176.870 0.037 0.000 1.074 85 L CA 1.908 56.773 54.840 0.042 0.000 0.757 85 L CB -1.146 40.973 42.059 0.101 0.000 0.918 85 L HN 0.364 nan 8.230 nan 0.000 0.444 86 E N -0.732 119.554 120.200 0.143 0.000 2.265 86 E HA -0.277 4.074 4.350 0.003 0.000 0.196 86 E C 1.888 178.498 176.600 0.017 0.000 0.996 86 E CA 0.789 57.294 56.400 0.174 0.000 0.832 86 E CB -0.074 29.805 29.700 0.298 0.000 0.756 86 E HN 0.344 nan 8.360 nan 0.000 0.491 87 Q N 1.327 121.132 119.800 0.008 0.000 1.917 87 Q HA -0.153 4.189 4.340 0.003 0.000 0.205 87 Q C 2.006 177.970 176.000 -0.060 0.000 0.988 87 Q CA 2.245 58.037 55.803 -0.018 0.000 0.851 87 Q CB -0.140 28.593 28.738 -0.008 0.000 0.916 87 Q HN 0.409 nan 8.270 nan 0.000 0.424 88 E N -0.299 119.862 120.200 -0.065 0.000 2.085 88 E HA -0.182 4.170 4.350 0.003 0.000 0.194 88 E C 2.108 178.627 176.600 -0.136 0.000 0.994 88 E CA 1.153 57.504 56.400 -0.081 0.000 0.801 88 E CB -0.216 29.445 29.700 -0.064 0.000 0.743 88 E HN 0.335 nan 8.360 nan 0.000 0.453 89 I N 0.920 121.359 120.570 -0.218 0.000 2.142 89 I HA -0.291 3.881 4.170 0.003 0.000 0.240 89 I C 2.450 178.364 176.117 -0.338 0.000 1.078 89 I CA 1.117 62.197 61.300 -0.367 0.000 1.343 89 I CB -0.182 37.363 38.000 -0.759 0.000 1.046 89 I HN 0.115 nan 8.210 nan 0.000 0.405 90 I N 0.626 121.015 120.570 -0.301 0.000 2.208 90 I HA -0.308 3.863 4.170 0.003 0.000 0.245 90 I C 2.693 178.732 176.117 -0.129 0.000 1.097 90 I CA 1.362 62.553 61.300 -0.181 0.000 1.363 90 I CB -0.334 37.618 38.000 -0.079 0.000 1.051 90 I HN 0.212 nan 8.210 nan 0.000 0.413 91 A N 0.349 123.102 122.820 -0.111 0.000 2.019 91 A HA -0.144 4.178 4.320 0.003 0.000 0.219 91 A C 2.252 179.777 177.584 -0.099 0.000 1.164 91 A CA 1.238 53.221 52.037 -0.090 0.000 0.644 91 A CB -0.609 18.351 19.000 -0.067 0.000 0.805 91 A HN 0.411 nan 8.150 nan 0.000 0.449 92 L N -0.990 120.166 121.223 -0.112 0.000 2.109 92 L HA -0.086 4.256 4.340 0.003 0.000 0.207 92 L C 2.367 179.175 176.870 -0.104 0.000 1.086 92 L CA 0.859 55.643 54.840 -0.094 0.000 0.760 92 L CB -0.315 41.692 42.059 -0.087 0.000 0.910 92 L HN 0.372 nan 8.230 nan 0.000 0.437 93 I N -0.460 120.034 120.570 -0.128 0.000 2.193 93 I HA -0.272 3.900 4.170 0.003 0.000 0.240 93 I C 2.524 178.509 176.117 -0.221 0.000 1.084 93 I CA 1.333 62.556 61.300 -0.129 0.000 1.365 93 I CB -0.199 37.737 38.000 -0.106 0.000 1.064 93 I HN 0.124 nan 8.210 nan 0.000 0.410 94 K N 0.347 120.623 120.400 -0.207 0.000 2.025 94 K HA -0.155 4.167 4.320 0.003 0.000 0.207 94 K C 1.302 177.688 176.600 -0.356 0.000 1.049 94 K CA 1.460 57.590 56.287 -0.263 0.000 0.933 94 K CB -0.097 32.317 32.500 -0.143 0.000 0.714 94 K HN 0.293 nan 8.250 nan 0.000 0.438 95 D N -0.260 120.017 120.400 -0.205 0.000 2.367 95 D HA 0.024 4.666 4.640 0.003 0.000 0.207 95 D C 0.635 176.911 176.300 -0.041 0.000 1.034 95 D CA 0.745 54.680 54.000 -0.108 0.000 0.861 95 D CB 0.577 41.343 40.800 -0.057 0.000 0.943 95 D HN 0.056 nan 8.370 nan 0.000 0.515 96 K N -0.578 119.785 120.400 -0.061 0.000 2.609 96 K HA 0.136 4.457 4.320 0.003 0.000 0.195 96 K C -0.705 175.957 176.600 0.103 0.000 1.144 96 K CA -0.344 55.975 56.287 0.052 0.000 1.084 96 K CB 1.138 33.650 32.500 0.019 0.000 0.877 96 K HN -0.037 nan 8.250 nan 0.000 0.540 100 A N 1.507 124.341 122.820 0.024 0.000 1.940 100 A HA -0.126 4.195 4.320 0.003 0.000 0.219 100 A C 1.980 179.595 177.584 0.053 0.000 1.176 100 A CA 2.262 54.320 52.037 0.034 0.000 0.631 100 A CB -0.935 18.138 19.000 0.120 0.000 0.814 100 A HN 0.984 nan 8.150 nan 0.000 0.446 101 D N -0.095 120.342 120.400 0.061 0.000 2.162 101 D HA 0.038 4.679 4.640 0.003 0.000 0.203 101 D C 1.923 178.263 176.300 0.067 0.000 0.967 101 D CA 1.141 55.183 54.000 0.070 0.000 0.840 101 D CB -0.504 40.330 40.800 0.058 0.000 0.972 101 D HN 0.390 nan 8.370 nan 0.000 0.482 102 A N 1.488 124.332 122.820 0.039 0.000 1.933 102 A HA 0.111 4.432 4.320 0.003 0.000 0.218 102 A C 2.470 180.092 177.584 0.063 0.000 1.175 102 A CA 2.002 54.067 52.037 0.046 0.000 0.628 102 A CB -0.657 18.354 19.000 0.019 0.000 0.814 102 A HN 0.359 nan 8.150 nan 0.000 0.444 103 A N -0.029 122.794 122.820 0.006 0.000 1.854 103 A HA 0.224 4.546 4.320 0.003 0.000 0.214 103 A C 2.550 180.101 177.584 -0.055 0.000 1.192 103 A CA 1.985 53.991 52.037 -0.052 0.000 0.611 103 A CB -1.235 17.685 19.000 -0.133 0.000 0.832 103 A HN 1.083 nan 8.150 nan 0.000 0.442 104 A N -0.612 122.182 122.820 -0.044 0.000 1.903 104 A HA -0.299 4.023 4.320 0.003 0.000 0.219 104 A C 2.032 179.636 177.584 0.033 0.000 1.191 104 A CA 2.489 54.529 52.037 0.004 0.000 0.638 104 A CB -1.115 17.950 19.000 0.108 0.000 0.823 104 A HN 0.828 nan 8.150 nan 0.000 0.451 105 H N -0.719 118.347 119.070 -0.005 0.000 2.387 105 H HA -0.127 4.431 4.556 0.003 0.000 0.299 105 H C 2.013 177.335 175.328 -0.011 0.000 1.099 105 H CA 2.135 58.182 56.048 -0.001 0.000 1.315 105 H CB -0.028 29.734 29.762 0.001 0.000 1.380 105 H HN 0.653 nan 8.280 nan 0.000 0.513 106 E N -0.769 119.412 120.200 -0.031 0.000 2.140 106 E HA -0.057 4.295 4.350 0.003 0.000 0.191 106 E C 2.198 178.743 176.600 -0.092 0.000 0.973 106 E CA 0.736 57.096 56.400 -0.066 0.000 0.829 106 E CB 0.258 29.971 29.700 0.022 0.000 0.781 106 E HN 0.347 nan 8.360 nan 0.000 0.466 107 V N 1.876 121.743 119.914 -0.077 0.000 2.343 107 V HA -0.258 3.864 4.120 0.003 0.000 0.247 107 V C 2.392 178.441 176.094 -0.075 0.000 1.051 107 V CA 1.072 63.328 62.300 -0.074 0.000 1.036 107 V CB -0.355 31.418 31.823 -0.082 0.000 0.654 107 V HN 0.370 nan 8.190 nan 0.000 0.451 108 I N 0.221 120.739 120.570 -0.087 0.000 2.127 108 I HA -0.221 3.950 4.170 0.003 0.000 0.241 108 I C 2.657 178.705 176.117 -0.115 0.000 1.075 108 I CA 1.951 63.199 61.300 -0.087 0.000 1.334 108 I CB -1.109 36.842 38.000 -0.083 0.000 1.040 108 I HN 0.397 nan 8.210 nan 0.000 0.405 109 E N 1.171 121.259 120.200 -0.188 0.000 2.085 109 E HA -0.171 4.181 4.350 0.003 0.000 0.194 109 E C 2.198 178.737 176.600 -0.101 0.000 0.994 109 E CA 1.707 58.002 56.400 -0.176 0.000 0.801 109 E CB -0.689 28.853 29.700 -0.263 0.000 0.743 109 E HN 0.455 nan 8.360 nan 0.000 0.453 110 G N 0.284 109.033 108.800 -0.086 0.000 2.433 110 G HA2 -0.301 3.661 3.960 0.003 0.000 0.216 110 G HA3 -0.301 3.661 3.960 0.003 0.000 0.216 110 G C 1.510 176.383 174.900 -0.045 0.000 1.186 110 G CA 0.851 45.918 45.100 -0.055 0.000 0.779 110 G HN 0.261 nan 8.290 nan 0.000 0.543 111 Q N 0.406 120.178 119.800 -0.047 0.000 2.045 111 Q HA -0.164 4.177 4.340 0.003 0.000 0.206 111 Q C 3.045 179.023 176.000 -0.036 0.000 0.991 111 Q CA 1.667 57.448 55.803 -0.036 0.000 0.851 111 Q CB -0.506 28.211 28.738 -0.035 0.000 0.911 111 Q HN 0.462 nan 8.270 nan 0.000 0.418 112 A N 1.529 124.320 122.820 -0.047 0.000 1.858 112 A HA -0.204 4.117 4.320 0.003 0.000 0.216 112 A C 2.431 179.994 177.584 -0.036 0.000 1.190 112 A CA 2.231 54.242 52.037 -0.045 0.000 0.617 112 A CB -0.838 18.129 19.000 -0.055 0.000 0.827 112 A HN 0.515 nan 8.150 nan 0.000 0.443 113 S N 0.606 116.283 115.700 -0.038 0.000 2.374 113 S HA -0.122 4.349 4.470 0.003 0.000 0.227 113 S C 2.119 176.707 174.600 -0.020 0.000 1.037 113 S CA 1.703 59.886 58.200 -0.028 0.000 1.024 113 S CB -0.943 62.239 63.200 -0.030 0.000 0.861 113 S HN 1.007 nan 8.310 nan 0.000 0.456 114 A N 2.291 125.099 122.820 -0.021 0.000 1.883 114 A HA 0.050 4.372 4.320 0.003 0.000 0.217 114 A C 2.367 179.945 177.584 -0.009 0.000 1.186 114 A CA 1.645 53.673 52.037 -0.014 0.000 0.624 114 A CB -1.027 17.964 19.000 -0.014 0.000 0.822 114 A HN 0.534 nan 8.150 nan 0.000 0.444 115 L N -0.800 120.417 121.223 -0.010 0.000 2.079 115 L HA -0.248 4.094 4.340 0.003 0.000 0.210 115 L C 2.543 179.414 176.870 0.000 0.000 1.081 115 L CA 1.873 56.711 54.840 -0.003 0.000 0.752 115 L CB -0.527 41.528 42.059 -0.007 0.000 0.896 115 L HN 0.482 nan 8.230 nan 0.000 0.433 116 E N -0.543 119.653 120.200 -0.006 0.000 2.216 116 E HA -0.205 4.147 4.350 0.003 0.000 0.192 116 E C 1.917 178.517 176.600 -0.001 0.000 0.988 116 E CA 0.467 56.864 56.400 -0.004 0.000 0.834 116 E CB 0.028 29.723 29.700 -0.009 0.000 0.772 116 E HN 0.403 nan 8.360 nan 0.000 0.479 117 E N 0.481 120.679 120.200 -0.003 0.000 2.472 117 E HA -0.076 4.276 4.350 0.003 0.000 0.200 117 E C 0.074 176.674 176.600 0.001 0.000 1.046 117 E CA 0.069 56.467 56.400 -0.002 0.000 0.871 117 E CB 0.207 29.904 29.700 -0.005 0.000 0.806 117 E HN 0.165 nan 8.360 nan 0.000 0.533 118 L N 0.183 121.409 121.223 0.003 0.000 2.416 118 L HA 0.227 4.569 4.340 0.003 0.000 0.262 118 L C 0.280 177.156 176.870 0.010 0.000 1.093 118 L CA -0.475 54.369 54.840 0.006 0.000 0.801 118 L CB 0.702 42.766 42.059 0.009 0.000 1.191 118 L HN -0.169 nan 8.230 nan 0.000 0.459 119 D N 0.355 120.761 120.400 0.011 0.000 3.139 119 D HA 0.130 4.772 4.640 0.003 0.000 0.268 119 D C -0.981 175.331 176.300 0.019 0.000 1.322 119 D CA 0.039 54.046 54.000 0.013 0.000 0.940 119 D CB 0.044 40.849 40.800 0.009 0.000 1.050 119 D HN 0.328 nan 8.370 nan 0.000 0.503 120 D N 0.102 120.518 120.400 0.027 0.000 2.780 120 D HA 0.137 4.778 4.640 0.003 0.000 0.242 120 D C 0.757 177.090 176.300 0.055 0.000 1.135 120 D CA -0.382 53.644 54.000 0.045 0.000 0.859 120 D CB 1.717 42.548 40.800 0.052 0.000 1.530 120 D HN -0.110 nan 8.370 nan 0.000 0.493 121 E N 2.200 122.441 120.200 0.069 0.000 2.158 121 E HA -0.122 4.230 4.350 0.003 0.000 0.191 121 E C 1.182 177.821 176.600 0.064 0.000 0.982 121 E CA 0.599 57.032 56.400 0.055 0.000 0.823 121 E CB 0.015 29.746 29.700 0.052 0.000 0.766 121 E HN 0.593 nan 8.360 nan 0.000 0.468 122 Y N 1.050 121.340 120.300 -0.017 0.000 2.220 122 Y HA -0.055 4.497 4.550 0.003 0.000 0.291 122 Y C 2.172 178.057 175.900 -0.024 0.000 1.129 122 Y CA 1.114 59.201 58.100 -0.022 0.000 1.161 122 Y CB -0.034 38.413 38.460 -0.021 0.000 0.997 122 Y HN -0.070 nan 8.280 nan 0.000 0.522 123 L N -0.140 121.197 121.223 0.191 0.000 2.217 123 L HA -0.160 4.181 4.340 0.003 0.000 0.211 123 L C 2.405 179.290 176.870 0.024 0.000 1.107 123 L CA 1.080 55.981 54.840 0.101 0.000 0.783 123 L CB -0.447 41.659 42.059 0.078 0.000 0.919 123 L HN 0.091 nan 8.230 nan 0.000 0.442 124 K N 0.552 120.961 120.400 0.014 0.000 2.211 124 K HA -0.176 4.145 4.320 0.003 0.000 0.203 124 K C 1.794 178.366 176.600 -0.047 0.000 1.050 124 K CA 1.184 57.463 56.287 -0.013 0.000 0.945 124 K CB 0.162 32.659 32.500 -0.005 0.000 0.732 124 K HN 0.391 nan 8.250 nan 0.000 0.451 125 E N -0.120 120.028 120.200 -0.086 0.000 2.107 125 E HA -0.114 4.238 4.350 0.003 0.000 0.191 125 E C 2.011 178.528 176.600 -0.139 0.000 0.982 125 E CA 0.576 56.892 56.400 -0.142 0.000 0.809 125 E CB 0.192 29.738 29.700 -0.256 0.000 0.756 125 E HN 0.223 nan 8.360 nan 0.000 0.459 126 R N 0.592 121.024 120.500 -0.114 0.000 2.096 126 R HA -0.067 4.275 4.340 0.003 0.000 0.235 126 R C 2.295 178.543 176.300 -0.085 0.000 1.127 126 R CA 1.115 57.159 56.100 -0.093 0.000 0.968 126 R CB -0.617 29.666 30.300 -0.030 0.000 0.861 126 R HN 0.096 nan 8.270 nan 0.000 0.440 127 A N 1.899 124.682 122.820 -0.061 0.000 1.908 127 A HA -0.087 4.235 4.320 0.003 0.000 0.218 127 A C 2.508 180.052 177.584 -0.067 0.000 1.181 127 A CA 1.856 53.860 52.037 -0.055 0.000 0.627 127 A CB -0.573 18.404 19.000 -0.039 0.000 0.818 127 A HN 0.387 nan 8.150 nan 0.000 0.445 128 A N -0.059 122.718 122.820 -0.072 0.000 1.902 128 A HA -0.167 4.154 4.320 0.003 0.000 0.217 128 A C 1.794 179.318 177.584 -0.099 0.000 1.181 128 A CA 1.883 53.878 52.037 -0.070 0.000 0.623 128 A CB -0.611 18.352 19.000 -0.062 0.000 0.818 128 A HN 0.454 nan 8.150 nan 0.000 0.443 129 D N -0.213 120.097 120.400 -0.150 0.000 2.092 129 D HA -0.127 4.514 4.640 0.003 0.000 0.193 129 D C 2.053 178.211 176.300 -0.236 0.000 0.994 129 D CA 1.543 55.381 54.000 -0.270 0.000 0.828 129 D CB -0.604 39.984 40.800 -0.353 0.000 0.963 129 D HN 0.170 nan 8.370 nan 0.000 0.450 130 V N 0.796 120.616 119.914 -0.157 0.000 2.332 130 V HA -0.229 3.892 4.120 0.003 0.000 0.248 130 V C 2.491 178.541 176.094 -0.075 0.000 1.055 130 V CA 1.587 63.826 62.300 -0.103 0.000 1.038 130 V CB -0.305 31.475 31.823 -0.072 0.000 0.651 130 V HN 0.165 nan 8.190 nan 0.000 0.450 131 R N -0.321 120.138 120.500 -0.069 0.000 2.115 131 R HA -0.160 4.182 4.340 0.003 0.000 0.230 131 R C 2.072 178.355 176.300 -0.028 0.000 1.111 131 R CA 1.703 57.775 56.100 -0.046 0.000 0.976 131 R CB -0.291 29.985 30.300 -0.041 0.000 0.870 131 R HN 0.688 nan 8.270 nan 0.000 0.445 132 D N 0.450 120.825 120.400 -0.042 0.000 2.137 132 D HA -0.082 4.560 4.640 0.003 0.000 0.202 132 D C 1.733 178.032 176.300 -0.000 0.000 0.970 132 D CA 0.814 54.806 54.000 -0.014 0.000 0.837 132 D CB 0.063 40.853 40.800 -0.015 0.000 0.981 132 D HN 0.069 nan 8.370 nan 0.000 0.475 133 I N 0.482 121.028 120.570 -0.041 0.000 2.361 133 I HA -0.082 4.090 4.170 0.003 0.000 0.251 133 I C 2.415 178.540 176.117 0.015 0.000 1.133 133 I CA 1.254 62.548 61.300 -0.011 0.000 1.413 133 I CB -0.390 37.576 38.000 -0.057 0.000 1.073 133 I HN 0.196 nan 8.210 nan 0.000 0.424 134 G N 0.788 109.590 108.800 0.002 0.000 2.459 134 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 134 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 134 G C 1.718 176.644 174.900 0.044 0.000 1.183 134 G CA 0.641 45.753 45.100 0.020 0.000 0.776 134 G HN 0.151 nan 8.290 nan 0.000 0.552 135 K N 0.467 120.891 120.400 0.039 0.000 2.020 135 K HA -0.117 4.205 4.320 0.003 0.000 0.212 135 K C 2.361 178.992 176.600 0.051 0.000 1.050 135 K CA 1.304 57.621 56.287 0.050 0.000 0.929 135 K CB -0.773 31.753 32.500 0.043 0.000 0.714 135 K HN 0.361 nan 8.250 nan 0.000 0.443 136 R N 0.769 121.298 120.500 0.048 0.000 2.096 136 R HA -0.176 4.166 4.340 0.003 0.000 0.240 136 R C 2.347 178.674 176.300 0.044 0.000 1.139 136 R CA 1.518 57.646 56.100 0.048 0.000 0.952 136 R CB -0.403 29.930 30.300 0.055 0.000 0.854 136 R HN 0.135 nan 8.270 nan 0.000 0.436 137 L N 1.035 122.289 121.223 0.051 0.000 1.976 137 L HA -0.143 4.199 4.340 0.003 0.000 0.209 137 L C 2.092 179.007 176.870 0.075 0.000 1.071 137 L CA 1.680 56.556 54.840 0.060 0.000 0.746 137 L CB -0.741 41.375 42.059 0.094 0.000 0.890 137 L HN 0.259 nan 8.230 nan 0.000 0.432 138 L N -0.545 120.729 121.223 0.086 0.000 1.970 138 L HA -0.252 4.090 4.340 0.003 0.000 0.212 138 L C 2.856 179.766 176.870 0.066 0.000 1.071 138 L CA 1.731 56.625 54.840 0.090 0.000 0.751 138 L CB -0.501 41.617 42.059 0.098 0.000 0.889 138 L HN 0.249 nan 8.230 nan 0.000 0.432 139 R N -0.458 120.074 120.500 0.054 0.000 2.117 139 R HA -0.180 4.161 4.340 0.003 0.000 0.243 139 R C 2.067 178.388 176.300 0.034 0.000 1.143 139 R CA 1.414 57.538 56.100 0.040 0.000 0.968 139 R CB -0.568 29.754 30.300 0.036 0.000 0.863 139 R HN 0.518 nan 8.270 nan 0.000 0.444 140 N N 0.710 119.430 118.700 0.033 0.000 2.106 140 N HA -0.087 4.655 4.740 0.003 0.000 0.188 140 N C 1.965 177.490 175.510 0.025 0.000 1.029 140 N CA 1.092 54.155 53.050 0.021 0.000 0.848 140 N CB -0.064 38.428 38.487 0.009 0.000 1.007 140 N HN 0.193 nan 8.380 nan 0.000 0.423 141 I N 1.395 121.991 120.570 0.043 0.000 2.179 141 I HA -0.239 3.933 4.170 0.003 0.000 0.242 141 I C 2.130 178.276 176.117 0.047 0.000 1.088 141 I CA 0.912 62.246 61.300 0.057 0.000 1.357 141 I CB -0.268 37.795 38.000 0.106 0.000 1.051 141 I HN 0.086 nan 8.210 nan 0.000 0.409 142 L N 0.457 121.707 121.223 0.045 0.000 2.450 142 L HA -0.102 4.239 4.340 0.003 0.000 0.224 142 L C 1.726 178.612 176.870 0.026 0.000 1.149 142 L CA 1.054 55.915 54.840 0.035 0.000 0.816 142 L CB -0.606 41.473 42.059 0.033 0.000 0.932 142 L HN 0.643 nan 8.230 nan 0.000 0.449 143 G N -0.505 108.310 108.800 0.024 0.000 2.175 143 G HA2 -0.255 3.706 3.960 0.003 0.000 0.244 143 G HA3 -0.255 3.706 3.960 0.003 0.000 0.244 143 G C 0.377 175.288 174.900 0.017 0.000 0.982 143 G CA -0.141 44.970 45.100 0.019 0.000 0.641 143 G HN 0.204 nan 8.290 nan 0.000 0.527 144 L N 1.722 122.956 121.223 0.020 0.000 2.467 144 L HA 0.304 4.646 4.340 0.003 0.000 0.270 144 L C 1.459 178.340 176.870 0.018 0.000 1.205 144 L CA -0.335 54.517 54.840 0.018 0.000 0.828 144 L CB 0.359 42.430 42.059 0.020 0.000 1.101 144 L HN 0.335 nan 8.230 nan 0.000 0.479 145 K N 2.150 122.560 120.400 0.016 0.000 2.180 145 K HA 0.345 4.667 4.320 0.003 0.000 0.251 145 K C -0.845 175.765 176.600 0.017 0.000 1.014 145 K CA -0.134 56.162 56.287 0.015 0.000 0.913 145 K CB 1.006 33.515 32.500 0.015 0.000 1.008 145 K HN 0.346 nan 8.250 nan 0.000 0.490 146 I N 1.493 122.073 120.570 0.015 0.000 2.447 146 I HA 0.330 4.502 4.170 0.003 0.000 0.287 146 I C -0.501 175.625 176.117 0.015 0.000 1.023 146 I CA -0.661 60.649 61.300 0.017 0.000 1.083 146 I CB 1.428 39.438 38.000 0.016 0.000 1.245 146 I HN 0.469 nan 8.210 nan 0.000 0.434 147 I N 5.223 125.803 120.570 0.017 0.000 2.330 147 I HA 0.327 4.499 4.170 0.003 0.000 0.289 147 I C -0.802 175.325 176.117 0.017 0.000 1.001 147 I CA -0.229 61.080 61.300 0.015 0.000 1.193 147 I CB 0.846 38.854 38.000 0.013 0.000 1.345 147 I HN 0.500 nan 8.210 nan 0.000 0.461 148 D N 6.917 127.325 120.400 0.013 0.000 2.485 148 D HA 0.282 4.923 4.640 0.003 0.000 0.256 148 D C 1.222 177.531 176.300 0.015 0.000 1.141 148 D CA -0.355 53.654 54.000 0.014 0.000 0.942 148 D CB 1.077 41.878 40.800 0.002 0.000 1.003 148 D HN 0.421 nan 8.370 nan 0.000 0.507 149 L N 0.267 121.502 121.223 0.020 0.000 2.034 149 L HA -0.283 4.059 4.340 0.003 0.000 0.217 149 L C 1.991 178.872 176.870 0.020 0.000 1.077 149 L CA 1.365 56.213 54.840 0.014 0.000 0.769 149 L CB -0.366 41.699 42.059 0.011 0.000 0.890 149 L HN 0.303 nan 8.230 nan 0.000 0.435 150 S N -0.579 115.145 115.700 0.040 0.000 2.368 150 S HA -0.025 4.447 4.470 0.003 0.000 0.224 150 S C 1.358 175.966 174.600 0.014 0.000 1.029 150 S CA 1.083 59.309 58.200 0.044 0.000 0.988 150 S CB -0.156 63.111 63.200 0.112 0.000 0.838 150 S HN 0.458 nan 8.310 nan 0.000 0.462 151 A N 1.505 124.329 122.820 0.007 0.000 3.264 151 A HA 0.430 4.751 4.320 0.003 0.000 0.299 151 A C 0.202 177.782 177.584 -0.007 0.000 1.272 151 A CA -0.480 51.549 52.037 -0.012 0.000 1.030 151 A CB -0.339 18.640 19.000 -0.034 0.000 1.102 151 A HN 0.265 nan 8.150 nan 0.000 0.615 152 I N 0.300 120.870 120.570 -0.000 0.000 2.692 152 I HA 0.030 4.201 4.170 0.003 0.000 0.284 152 I C 0.982 177.100 176.117 0.002 0.000 1.159 152 I CA 0.084 61.387 61.300 0.004 0.000 1.423 152 I CB 0.855 38.861 38.000 0.009 0.000 1.380 152 I HN 0.453 nan 8.210 nan 0.000 0.580 153 Q N 2.888 122.691 119.800 0.005 0.000 2.200 153 Q HA 0.138 4.480 4.340 0.003 0.000 0.197 153 Q C -0.066 175.940 176.000 0.011 0.000 0.953 153 Q CA 1.144 56.950 55.803 0.005 0.000 0.851 153 Q CB 0.353 29.093 28.738 0.004 0.000 0.938 153 Q HN 0.602 nan 8.270 nan 0.000 0.488 154 D N 0.492 120.903 120.400 0.018 0.000 2.490 154 D HA 0.180 4.821 4.640 0.003 0.000 0.232 154 D C -0.659 175.661 176.300 0.033 0.000 1.053 154 D CA -0.432 53.584 54.000 0.027 0.000 0.914 154 D CB 1.556 42.376 40.800 0.033 0.000 1.431 154 D HN -0.040 nan 8.370 nan 0.000 0.483 155 E N 0.934 121.158 120.200 0.041 0.000 2.498 155 E HA 0.175 4.526 4.350 0.003 0.000 0.252 155 E C 0.035 176.665 176.600 0.050 0.000 1.025 155 E CA 0.174 56.602 56.400 0.046 0.000 0.938 155 E CB 0.667 30.401 29.700 0.057 0.000 0.947 155 E HN 0.219 nan 8.360 nan 0.000 0.478 156 V N 0.648 120.586 119.914 0.039 0.000 3.167 156 V HA 0.628 4.750 4.120 0.003 0.000 0.310 156 V C -0.448 175.661 176.094 0.025 0.000 1.207 156 V CA -1.143 61.176 62.300 0.032 0.000 1.059 156 V CB 1.804 33.647 31.823 0.033 0.000 1.079 156 V HN 0.439 nan 8.190 nan 0.000 0.446 157 I N 1.994 122.572 120.570 0.013 0.000 2.389 157 I HA 0.366 4.538 4.170 0.003 0.000 0.288 157 I C -0.866 175.281 176.117 0.050 0.000 0.999 157 I CA -0.814 60.499 61.300 0.021 0.000 1.129 157 I CB 1.728 39.708 38.000 -0.033 0.000 1.288 157 I HN 0.420 nan 8.210 nan 0.000 0.444 158 L N 7.829 129.114 121.223 0.104 0.000 2.418 158 L HA 0.250 4.591 4.340 0.003 0.000 0.274 158 L C -0.134 176.804 176.870 0.114 0.000 1.135 158 L CA 0.218 55.120 54.840 0.104 0.000 0.870 158 L CB 0.858 42.982 42.059 0.109 0.000 1.154 158 L HN 0.237 nan 8.230 nan 0.000 0.462 159 V N 4.042 123.993 119.914 0.062 0.000 2.487 159 V HA 0.891 5.012 4.120 0.003 0.000 0.298 159 V C 0.122 176.237 176.094 0.035 0.000 1.028 159 V CA -0.583 61.750 62.300 0.056 0.000 0.860 159 V CB 1.374 33.217 31.823 0.033 0.000 0.991 159 V HN 0.950 nan 8.190 nan 0.000 0.427 160 A N 3.345 126.187 122.820 0.037 0.000 2.593 160 A HA 0.897 5.219 4.320 0.003 0.000 0.290 160 A C 0.755 178.350 177.584 0.018 0.000 1.126 160 A CA 0.098 52.142 52.037 0.012 0.000 0.695 160 A CB 1.357 20.345 19.000 -0.020 0.000 1.290 160 A HN 1.120 nan 8.150 nan 0.000 0.414 161 A N -0.501 122.324 122.820 0.008 0.000 1.898 161 A HA 0.331 4.653 4.320 0.003 0.000 0.216 161 A C 0.705 178.297 177.584 0.013 0.000 1.181 161 A CA 2.467 54.511 52.037 0.011 0.000 0.620 161 A CB -0.250 18.753 19.000 0.006 0.000 0.819 161 A HN 0.880 nan 8.150 nan 0.000 0.442 162 D N -3.452 116.947 120.400 -0.002 0.000 2.725 162 D HA 0.545 5.187 4.640 0.003 0.000 0.292 162 D C -1.794 174.473 176.300 -0.055 0.000 1.288 162 D CA -0.347 53.648 54.000 -0.008 0.000 0.784 162 D CB 0.720 41.519 40.800 -0.002 0.000 1.308 162 D HN 0.049 nan 8.370 nan 0.000 0.429 163 L N 1.130 122.304 121.223 -0.081 0.000 2.455 163 L HA 0.486 4.828 4.340 0.003 0.000 0.264 163 L C -0.215 176.592 176.870 -0.104 0.000 0.968 163 L CA -0.698 54.047 54.840 -0.158 0.000 0.827 163 L CB 2.280 44.114 42.059 -0.375 0.000 1.317 163 L HN 0.562 nan 8.230 nan 0.000 0.407 164 T N -0.983 113.517 114.554 -0.090 0.000 2.909 164 T HA 0.340 4.692 4.350 0.003 0.000 0.286 164 T C -2.072 172.602 174.700 -0.043 0.000 1.002 164 T CA -1.922 60.151 62.100 -0.046 0.000 1.074 164 T CB 1.474 70.322 68.868 -0.033 0.000 0.984 164 T HN 0.297 nan 8.240 nan 0.000 0.495 165 P HA -0.151 nan 4.420 nan 0.000 0.217 165 P C 1.680 178.991 177.300 0.018 0.000 1.151 165 P CA 1.139 64.263 63.100 0.041 0.000 0.849 165 P CB -0.106 31.720 31.700 0.211 0.000 0.787 166 S N -0.416 115.307 115.700 0.039 0.000 2.356 166 S HA -0.180 4.291 4.470 0.003 0.000 0.223 166 S C 1.848 176.453 174.600 0.008 0.000 1.032 166 S CA 1.300 59.527 58.200 0.044 0.000 1.005 166 S CB -0.818 62.400 63.200 0.031 0.000 0.867 166 S HN 0.349 nan 8.310 nan 0.000 0.449 167 E N 0.506 120.688 120.200 -0.028 0.000 2.085 167 E HA -0.118 4.234 4.350 0.003 0.000 0.194 167 E C 2.098 178.642 176.600 -0.093 0.000 0.994 167 E CA 1.544 57.910 56.400 -0.056 0.000 0.801 167 E CB -0.239 29.409 29.700 -0.087 0.000 0.743 167 E HN 0.428 nan 8.360 nan 0.000 0.453 168 T N 0.858 115.335 114.554 -0.130 0.000 2.867 168 T HA -0.108 4.243 4.350 0.003 0.000 0.268 168 T C 1.905 176.543 174.700 -0.104 0.000 1.057 168 T CA 0.870 62.873 62.100 -0.162 0.000 1.136 168 T CB -0.222 68.541 68.868 -0.174 0.000 0.874 168 T HN 0.250 nan 8.240 nan 0.000 0.466 169 A N 2.685 125.452 122.820 -0.088 0.000 1.852 169 A HA -0.298 4.023 4.320 0.003 0.000 0.217 169 A C 2.224 179.796 177.584 -0.021 0.000 1.215 169 A CA 2.278 54.280 52.037 -0.058 0.000 0.641 169 A CB -1.004 18.005 19.000 0.016 0.000 0.838 169 A HN 0.696 nan 8.150 nan 0.000 0.450 170 Q N -0.525 119.282 119.800 0.012 0.000 2.500 170 Q HA 0.201 4.543 4.340 0.003 0.000 0.213 170 Q C -0.140 175.864 176.000 0.006 0.000 0.974 170 Q CA 0.053 55.875 55.803 0.032 0.000 0.918 170 Q CB -0.617 28.175 28.738 0.089 0.000 0.980 170 Q HN 0.378 nan 8.270 nan 0.000 0.505 171 L N 2.972 124.185 121.223 -0.016 0.000 2.640 171 L HA -0.076 4.265 4.340 0.003 0.000 0.280 171 L C 0.113 176.978 176.870 -0.009 0.000 1.229 171 L CA 0.570 55.400 54.840 -0.016 0.000 0.919 171 L CB -0.195 41.849 42.059 -0.025 0.000 1.168 171 L HN 0.242 nan 8.230 nan 0.000 0.496 172 N N 3.697 122.394 118.700 -0.005 0.000 2.416 172 N HA 0.022 4.763 4.740 0.003 0.000 0.265 172 N C 0.858 176.368 175.510 0.000 0.000 1.195 172 N CA 0.171 53.215 53.050 -0.010 0.000 0.943 172 N CB 0.498 38.980 38.487 -0.008 0.000 1.115 172 N HN 0.575 nan 8.380 nan 0.000 0.481 173 L N 2.689 123.909 121.223 -0.005 0.000 2.156 173 L HA -0.059 4.283 4.340 0.003 0.000 0.208 173 L C 1.783 178.656 176.870 0.006 0.000 1.095 173 L CA 0.675 55.518 54.840 0.005 0.000 0.770 173 L CB -0.357 41.702 42.059 -0.000 0.000 0.914 173 L HN 0.495 nan 8.230 nan 0.000 0.439 174 K N 0.381 120.779 120.400 -0.003 0.000 2.286 174 K HA -0.146 4.176 4.320 0.003 0.000 0.203 174 K C 1.723 178.329 176.600 0.009 0.000 1.045 174 K CA 1.129 57.416 56.287 0.000 0.000 0.935 174 K CB -0.075 32.420 32.500 -0.007 0.000 0.737 174 K HN 0.287 nan 8.250 nan 0.000 0.460 175 K N -0.095 120.312 120.400 0.012 0.000 2.403 175 K HA 0.082 4.403 4.320 0.003 0.000 0.199 175 K C 0.646 177.263 176.600 0.029 0.000 1.199 175 K CA 0.129 56.428 56.287 0.019 0.000 0.924 175 K CB 0.263 32.771 32.500 0.014 0.000 1.137 175 K HN 0.093 nan 8.250 nan 0.000 0.510 176 V N 1.831 121.766 119.914 0.034 0.000 2.406 176 V HA 0.280 4.402 4.120 0.003 0.000 0.272 176 V C 0.769 176.897 176.094 0.056 0.000 1.043 176 V CA -0.266 62.065 62.300 0.052 0.000 0.915 176 V CB 0.664 32.527 31.823 0.068 0.000 0.988 176 V HN 0.116 nan 8.190 nan 0.000 0.466 177 L N 5.334 126.586 121.223 0.050 0.000 2.567 177 L HA 0.573 4.914 4.340 0.003 0.000 0.225 177 L C 1.103 177.986 176.870 0.021 0.000 1.119 177 L CA 0.803 55.665 54.840 0.036 0.000 0.871 177 L CB -0.093 41.986 42.059 0.033 0.000 1.036 177 L HN 1.048 nan 8.230 nan 0.000 0.459 178 G N 0.149 108.976 108.800 0.046 0.000 2.336 178 G HA2 0.285 4.246 3.960 0.003 0.000 0.300 178 G HA3 0.285 4.246 3.960 0.003 0.000 0.300 178 G C -1.743 173.221 174.900 0.106 0.000 1.375 178 G CA -0.604 44.490 45.100 -0.011 0.000 0.885 178 G HN -0.034 nan 8.290 nan 0.000 0.599 179 F N -1.502 118.430 119.950 -0.030 0.000 2.662 179 F HA 0.900 5.428 4.527 0.002 0.000 0.312 179 F C -1.045 174.735 175.800 -0.033 0.000 1.113 179 F CA -1.651 56.331 58.000 -0.030 0.000 0.951 179 F CB 1.504 40.491 39.000 -0.022 0.000 1.344 179 F HN 0.517 nan 8.300 nan 0.000 0.462 180 I N 1.359 122.058 120.570 0.216 0.000 2.619 180 I HA 0.620 4.791 4.170 0.003 0.000 0.292 180 I C -0.838 175.379 176.117 0.166 0.000 1.100 180 I CA -0.769 60.594 61.300 0.105 0.000 1.043 180 I CB 2.677 40.686 38.000 0.015 0.000 1.239 180 I HN 0.886 nan 8.210 nan 0.000 0.420 181 T N -1.133 113.505 114.554 0.139 0.000 2.916 181 T HA 0.386 4.738 4.350 0.003 0.000 0.292 181 T C 0.143 174.875 174.700 0.054 0.000 1.055 181 T CA -0.706 61.457 62.100 0.105 0.000 1.009 181 T CB 2.388 71.333 68.868 0.128 0.000 1.118 181 T HN 0.424 nan 8.240 nan 0.000 0.497 182 D N 0.968 121.390 120.400 0.037 0.000 2.084 182 D HA 0.145 4.787 4.640 0.003 0.000 0.196 182 D C 1.293 177.607 176.300 0.024 0.000 0.985 182 D CA 1.524 55.538 54.000 0.023 0.000 0.826 182 D CB -0.320 40.490 40.800 0.018 0.000 0.978 182 D HN 0.837 nan 8.370 nan 0.000 0.456 183 A N -0.835 122.002 122.820 0.028 0.000 2.580 183 A HA 0.697 5.018 4.320 0.003 0.000 0.275 183 A C 0.662 178.266 177.584 0.034 0.000 1.321 183 A CA 0.313 52.366 52.037 0.026 0.000 0.924 183 A CB 0.761 19.775 19.000 0.023 0.000 1.512 183 A HN 0.412 nan 8.150 nan 0.000 0.492 184 G N -3.193 105.624 108.800 0.029 0.000 2.592 184 G HA2 0.517 4.479 3.960 0.003 0.000 0.684 184 G HA3 0.517 4.479 3.960 0.003 0.000 0.684 184 G C -0.118 174.783 174.900 0.002 0.000 1.291 184 G CA -0.177 44.942 45.100 0.030 0.000 0.891 184 G HN 2.289 nan 8.290 nan 0.000 0.544 185 G N -1.500 107.288 108.800 -0.020 0.000 2.692 185 G HA2 0.700 4.662 3.960 0.003 0.000 0.291 185 G HA3 0.700 4.662 3.960 0.003 0.000 0.291 185 G C 0.537 175.388 174.900 -0.081 0.000 1.423 185 G CA 0.472 45.526 45.100 -0.077 0.000 0.843 185 G HN 1.342 nan 8.290 nan 0.000 0.486 186 R N -0.360 120.081 120.500 -0.099 0.000 2.174 186 R HA -0.088 4.253 4.340 0.003 0.000 0.253 186 R C 1.522 177.793 176.300 -0.050 0.000 1.165 186 R CA 2.680 58.745 56.100 -0.058 0.000 0.984 186 R CB -0.522 29.755 30.300 -0.038 0.000 0.873 186 R HN 0.408 nan 8.270 nan 0.000 0.456 187 T N 0.425 114.906 114.554 -0.122 0.000 3.228 187 T HA 0.324 4.675 4.350 0.003 0.000 0.278 187 T C -0.386 174.294 174.700 -0.033 0.000 1.014 187 T CA -0.166 61.886 62.100 -0.081 0.000 0.904 187 T CB 0.122 68.893 68.868 -0.161 0.000 1.110 187 T HN 0.201 nan 8.240 nan 0.000 0.541 191 S N 1.825 117.622 115.700 0.161 0.000 2.356 191 S HA 0.103 4.575 4.470 0.003 0.000 0.223 191 S C 1.282 175.941 174.600 0.099 0.000 1.032 191 S CA 0.686 58.964 58.200 0.130 0.000 1.005 191 S CB -0.479 62.763 63.200 0.070 0.000 0.867 191 S HN 0.504 nan 8.310 nan 0.000 0.449 195 R N 1.362 121.878 120.500 0.026 0.000 2.075 195 R HA -0.053 4.289 4.340 0.003 0.000 0.232 195 R C 1.933 178.245 176.300 0.019 0.000 1.126 195 R CA 1.861 57.971 56.100 0.017 0.000 0.963 195 R CB -0.275 30.044 30.300 0.031 0.000 0.858 195 R HN 0.547 nan 8.270 nan 0.000 0.435 196 S N 0.536 116.251 115.700 0.026 0.000 2.561 196 S HA 0.011 4.482 4.470 0.003 0.000 0.225 196 S C 1.427 176.031 174.600 0.006 0.000 0.977 196 S CA 0.459 58.672 58.200 0.022 0.000 0.926 196 S CB 0.098 63.321 63.200 0.038 0.000 0.769 196 S HN 0.056 nan 8.310 nan 0.000 0.533 197 L N 1.324 122.549 121.223 0.003 0.000 2.592 197 L HA 0.306 4.648 4.340 0.003 0.000 0.227 197 L C 0.764 177.640 176.870 0.010 0.000 1.127 197 L CA 0.424 55.267 54.840 0.005 0.000 0.884 197 L CB -1.241 40.827 42.059 0.015 0.000 1.065 197 L HN 0.258 nan 8.230 nan 0.000 0.457 198 E N -0.940 119.263 120.200 0.005 0.000 2.722 198 E HA -0.262 4.090 4.350 0.003 0.000 0.265 198 E C -0.045 176.549 176.600 -0.010 0.000 1.081 198 E CA 0.150 56.549 56.400 -0.001 0.000 0.781 198 E CB -1.278 28.423 29.700 0.002 0.000 1.372 198 E HN 0.073 nan 8.360 nan 0.000 0.423 199 L N 1.337 122.552 121.223 -0.013 0.000 2.261 199 L HA 0.296 4.638 4.340 0.003 0.000 0.289 199 L C -2.090 174.702 176.870 -0.129 0.000 1.059 199 L CA -2.017 52.806 54.840 -0.029 0.000 0.816 199 L CB 0.558 42.646 42.059 0.048 0.000 1.191 199 L HN -0.206 nan 8.230 nan 0.000 0.431 200 P HA 0.225 nan 4.420 nan 0.000 0.265 200 P C -1.288 175.785 177.300 -0.379 0.000 1.193 200 P CA -0.127 62.857 63.100 -0.192 0.000 0.765 200 P CB 0.870 32.494 31.700 -0.126 0.000 0.823 201 A N 3.859 126.424 122.820 -0.424 0.000 2.517 201 A HA 0.688 5.009 4.320 0.003 0.000 0.297 201 A C -1.037 176.346 177.584 -0.336 0.000 1.050 201 A CA -0.592 51.054 52.037 -0.653 0.000 0.694 201 A CB 1.081 19.395 19.000 -1.144 0.000 1.277 201 A HN 0.412 nan 8.150 nan 0.000 0.400 202 I N 2.683 123.105 120.570 -0.248 0.000 2.509 202 I HA 0.487 4.658 4.170 0.003 0.000 0.293 202 I C 0.819 176.899 176.117 -0.062 0.000 1.020 202 I CA -0.661 60.564 61.300 -0.125 0.000 1.088 202 I CB 2.398 40.337 38.000 -0.102 0.000 1.267 202 I HN 0.634 nan 8.210 nan 0.000 0.430 203 V N 0.724 120.623 119.914 -0.025 0.000 3.485 203 V HA 0.403 4.525 4.120 0.003 0.000 0.280 203 V C 0.882 176.986 176.094 0.018 0.000 1.495 203 V CA 0.442 62.757 62.300 0.025 0.000 1.018 203 V CB 0.715 32.569 31.823 0.052 0.000 0.818 203 V HN 0.794 nan 8.190 nan 0.000 0.436 204 G N 0.269 109.069 108.800 0.000 0.000 4.294 204 G HA2 0.288 4.250 3.960 0.003 0.000 0.301 204 G HA3 0.288 4.250 3.960 0.003 0.000 0.301 204 G C 0.659 175.560 174.900 0.001 0.000 1.321 204 G CA 0.659 45.761 45.100 0.005 0.000 1.190 204 G HN 0.272 nan 8.290 nan 0.000 0.600 205 T N 0.158 114.712 114.554 0.001 0.000 3.035 205 T HA 0.205 4.557 4.350 0.003 0.000 0.268 205 T C 2.243 176.940 174.700 -0.006 0.000 1.109 205 T CA 1.531 63.626 62.100 -0.009 0.000 1.119 205 T CB -0.002 68.860 68.868 -0.010 0.000 0.900 205 T HN 0.925 nan 8.240 nan 0.000 0.503 206 G N 1.505 110.306 108.800 0.003 0.000 4.754 206 G HA2 -0.332 3.630 3.960 0.003 0.000 0.222 206 G HA3 -0.332 3.630 3.960 0.003 0.000 0.222 206 G C 0.744 175.647 174.900 0.004 0.000 1.377 206 G CA 0.716 45.818 45.100 0.004 0.000 0.942 206 G HN 1.143 nan 8.290 nan 0.000 0.671 207 S N -0.089 115.611 115.700 -0.000 0.000 2.569 207 S HA 0.539 5.011 4.470 0.003 0.000 0.215 207 S C 1.171 175.770 174.600 -0.001 0.000 1.096 207 S CA 0.721 58.922 58.200 0.001 0.000 1.183 207 S CB 0.803 64.003 63.200 -0.000 0.000 1.324 207 S HN 1.356 nan 8.310 nan 0.000 0.421 208 V N 0.850 120.764 119.914 -0.000 0.000 2.427 208 V HA -0.156 3.966 4.120 0.003 0.000 0.248 208 V C 3.011 179.107 176.094 0.004 0.000 1.051 208 V CA 2.150 64.448 62.300 -0.002 0.000 1.048 208 V CB -2.138 29.686 31.823 0.002 0.000 0.666 208 V HN 0.848 nan 8.190 nan 0.000 0.456 209 T N -0.256 114.303 114.554 0.009 0.000 2.996 209 T HA -0.126 4.226 4.350 0.003 0.000 0.271 209 T C 1.401 176.106 174.700 0.008 0.000 1.126 209 T CA 1.502 63.608 62.100 0.010 0.000 1.103 209 T CB -0.518 68.357 68.868 0.011 0.000 0.870 209 T HN 0.724 nan 8.240 nan 0.000 0.528 210 S N -0.748 114.955 115.700 0.006 0.000 2.749 210 S HA 0.338 4.810 4.470 0.003 0.000 0.246 210 S C 1.125 175.728 174.600 0.004 0.000 1.023 210 S CA -0.791 57.413 58.200 0.006 0.000 1.012 210 S CB 0.178 63.382 63.200 0.005 0.000 0.942 210 S HN 0.572 nan 8.310 nan 0.000 0.531 211 Q N 0.310 120.112 119.800 0.002 0.000 2.245 211 Q HA 0.356 4.697 4.340 0.003 0.000 0.236 211 Q C -0.556 175.447 176.000 0.004 0.000 0.842 211 Q CA 0.142 55.946 55.803 0.001 0.000 0.945 211 Q CB 1.438 30.172 28.738 -0.008 0.000 1.122 211 Q HN 0.414 nan 8.270 nan 0.000 0.506 212 V N 1.648 121.566 119.914 0.006 0.000 2.604 212 V HA 0.412 4.534 4.120 0.003 0.000 0.305 212 V C -0.439 175.663 176.094 0.015 0.000 1.043 212 V CA -0.838 61.468 62.300 0.010 0.000 0.888 212 V CB 1.973 33.799 31.823 0.005 0.000 0.995 212 V HN -0.010 nan 8.190 nan 0.000 0.429 213 K N 2.120 122.532 120.400 0.020 0.000 2.318 213 K HA 0.481 4.803 4.320 0.003 0.000 0.249 213 K C -0.639 175.977 176.600 0.027 0.000 0.942 213 K CA -1.079 55.221 56.287 0.022 0.000 0.808 213 K CB 1.571 34.085 32.500 0.023 0.000 1.189 213 K HN 0.549 nan 8.250 nan 0.000 0.428 214 N N 2.658 121.374 118.700 0.026 0.000 2.217 214 N HA -0.118 4.624 4.740 0.003 0.000 0.268 214 N C -0.132 175.401 175.510 0.038 0.000 1.290 214 N CA 1.206 54.274 53.050 0.030 0.000 0.831 214 N CB 0.017 38.520 38.487 0.026 0.000 1.057 214 N HN 0.561 nan 8.380 nan 0.000 0.481 215 D N -0.702 119.726 120.400 0.047 0.000 2.911 215 D HA -0.167 4.474 4.640 0.003 0.000 0.199 215 D C -0.904 175.448 176.300 0.087 0.000 1.041 215 D CA 0.760 54.800 54.000 0.067 0.000 1.013 215 D CB -0.962 39.873 40.800 0.058 0.000 1.093 215 D HN 0.550 nan 8.370 nan 0.000 0.431 216 D N 0.215 120.657 120.400 0.071 0.000 2.493 216 D HA -0.014 4.628 4.640 0.003 0.000 0.240 216 D C 0.343 176.717 176.300 0.124 0.000 1.142 216 D CA 0.249 54.302 54.000 0.088 0.000 0.872 216 D CB 0.045 40.879 40.800 0.057 0.000 1.173 216 D HN 0.232 nan 8.370 nan 0.000 0.467 217 Y N 2.371 122.690 120.300 0.032 0.000 2.442 217 Y HA 0.216 4.768 4.550 0.003 0.000 0.330 217 Y C -0.142 175.778 175.900 0.033 0.000 1.129 217 Y CA -0.018 58.105 58.100 0.039 0.000 1.365 217 Y CB 0.394 38.882 38.460 0.048 0.000 1.233 217 Y HN 0.207 nan 8.280 nan 0.000 0.529 218 L N 7.487 128.488 121.223 -0.370 0.000 2.381 218 L HA 0.480 4.821 4.340 0.003 0.000 0.268 218 L C -0.817 175.796 176.870 -0.429 0.000 0.997 218 L CA -1.147 53.541 54.840 -0.253 0.000 0.818 218 L CB 2.145 44.100 42.059 -0.174 0.000 1.310 218 L HN 0.538 nan 8.230 nan 0.000 0.416 219 I N 1.749 122.158 120.570 -0.269 0.000 2.330 219 I HA 0.301 4.473 4.170 0.003 0.000 0.286 219 I C -0.307 175.678 176.117 -0.219 0.000 1.025 219 I CA -0.459 60.573 61.300 -0.447 0.000 1.197 219 I CB 1.587 39.198 38.000 -0.649 0.000 1.358 219 I HN 0.583 nan 8.210 nan 0.000 0.467 220 L N 6.020 127.084 121.223 -0.266 0.000 2.505 220 L HA 0.142 4.484 4.340 0.003 0.000 0.279 220 L C 0.149 176.924 176.870 -0.158 0.000 1.211 220 L CA 0.105 54.840 54.840 -0.175 0.000 1.059 220 L CB -0.082 41.880 42.059 -0.163 0.000 1.340 220 L HN 0.625 nan 8.230 nan 0.000 0.447 221 D N 4.243 124.589 120.400 -0.089 0.000 2.416 221 D HA 0.114 4.755 4.640 0.003 0.000 0.240 221 D C 0.593 176.859 176.300 -0.056 0.000 1.250 221 D CA -0.014 53.963 54.000 -0.037 0.000 0.967 221 D CB 1.221 42.070 40.800 0.081 0.000 1.059 221 D HN 0.510 nan 8.370 nan 0.000 0.512 222 A N 3.362 126.143 122.820 -0.065 0.000 2.640 222 A HA 0.256 4.578 4.320 0.003 0.000 0.282 222 A C 1.284 178.846 177.584 -0.037 0.000 1.357 222 A CA -0.330 51.667 52.037 -0.067 0.000 0.946 222 A CB 0.106 19.047 19.000 -0.098 0.000 1.065 222 A HN 0.441 nan 8.150 nan 0.000 0.541 223 V N -0.344 119.561 119.914 -0.014 0.000 2.788 223 V HA 0.004 4.125 4.120 0.003 0.000 0.241 223 V C 1.540 177.634 176.094 0.000 0.000 1.083 223 V CA 1.160 63.460 62.300 -0.000 0.000 1.103 223 V CB -0.193 31.640 31.823 0.017 0.000 0.800 223 V HN 0.651 nan 8.190 nan 0.000 0.476 224 N N 0.424 119.127 118.700 0.004 0.000 2.205 224 N HA 0.112 4.854 4.740 0.003 0.000 0.201 224 N C 0.124 175.621 175.510 -0.022 0.000 1.128 224 N CA 0.139 53.191 53.050 0.004 0.000 0.867 224 N CB 0.241 38.746 38.487 0.030 0.000 0.996 224 N HN 0.570 nan 8.380 nan 0.000 0.503 225 N N 1.102 119.778 118.700 -0.041 0.000 2.699 225 N HA -0.210 4.532 4.740 0.003 0.000 0.257 225 N C -1.051 174.394 175.510 -0.108 0.000 1.077 225 N CA 0.234 53.244 53.050 -0.067 0.000 0.702 225 N CB -0.380 38.078 38.487 -0.049 0.000 0.886 225 N HN 0.267 nan 8.380 nan 0.000 0.549 226 Q N 0.159 119.865 119.800 -0.156 0.000 2.416 226 Q HA 0.648 4.989 4.340 0.003 0.000 0.281 226 Q C -1.229 174.585 176.000 -0.311 0.000 1.067 226 Q CA -0.688 54.939 55.803 -0.293 0.000 0.809 226 Q CB 2.372 30.814 28.738 -0.493 0.000 1.418 226 Q HN 0.142 nan 8.270 nan 0.000 0.411 227 V N 2.595 122.319 119.914 -0.318 0.000 2.483 227 V HA 0.506 4.627 4.120 0.003 0.000 0.295 227 V C -1.119 174.772 176.094 -0.338 0.000 1.035 227 V CA -0.677 61.475 62.300 -0.247 0.000 0.896 227 V CB 0.979 32.719 31.823 -0.138 0.000 0.986 227 V HN 0.667 nan 8.190 nan 0.000 0.447 228 Y N 2.362 122.608 120.300 -0.091 0.000 2.335 228 Y HA 0.615 5.167 4.550 0.003 0.000 0.338 228 Y C 0.021 175.892 175.900 -0.048 0.000 0.977 228 Y CA -1.005 57.061 58.100 -0.057 0.000 1.114 228 Y CB 1.840 40.270 38.460 -0.050 0.000 1.182 228 Y HN 0.376 nan 8.280 nan 0.000 0.463 229 V N 3.420 123.405 119.914 0.117 0.000 2.347 229 V HA 0.226 4.348 4.120 0.003 0.000 0.280 229 V C -0.499 175.660 176.094 0.109 0.000 1.021 229 V CA -1.318 61.030 62.300 0.080 0.000 0.847 229 V CB 0.691 32.541 31.823 0.044 0.000 0.990 229 V HN 0.925 nan 8.190 nan 0.000 0.444 230 N N 3.084 121.865 118.700 0.134 0.000 2.671 230 N HA -0.122 4.619 4.740 0.003 0.000 0.261 230 N C -2.232 173.356 175.510 0.130 0.000 1.053 230 N CA 0.541 53.677 53.050 0.143 0.000 0.732 230 N CB -1.023 37.523 38.487 0.098 0.000 0.887 230 N HN 0.650 nan 8.380 nan 0.000 0.546 231 P HA 0.142 nan 4.420 nan 0.000 0.279 231 P C -0.078 177.263 177.300 0.069 0.000 1.239 231 P CA -0.130 63.031 63.100 0.101 0.000 0.789 231 P CB 0.628 32.361 31.700 0.054 0.000 0.933 232 T N 2.822 117.398 114.554 0.038 0.000 2.923 232 T HA -0.072 4.280 4.350 0.003 0.000 0.320 232 T C 1.691 176.397 174.700 0.011 0.000 1.074 232 T CA 0.076 62.187 62.100 0.018 0.000 1.131 232 T CB -0.144 68.729 68.868 0.010 0.000 1.058 232 T HN 0.409 nan 8.240 nan 0.000 0.535 233 N N 1.506 120.208 118.700 0.003 0.000 2.137 233 N HA -0.158 4.583 4.740 0.003 0.000 0.190 233 N C 1.993 177.502 175.510 -0.002 0.000 1.017 233 N CA 1.368 54.418 53.050 -0.001 0.000 0.859 233 N CB -0.289 38.190 38.487 -0.013 0.000 1.002 233 N HN 0.854 nan 8.380 nan 0.000 0.428 234 E N 0.870 121.066 120.200 -0.007 0.000 2.077 234 E HA -0.127 4.224 4.350 0.003 0.000 0.193 234 E C 1.759 178.343 176.600 -0.027 0.000 0.989 234 E CA 1.099 57.492 56.400 -0.012 0.000 0.800 234 E CB -0.103 29.592 29.700 -0.007 0.000 0.746 234 E HN 0.059 nan 8.360 nan 0.000 0.452 235 V N 1.521 121.406 119.914 -0.049 0.000 2.358 235 V HA -0.227 3.894 4.120 0.003 0.000 0.246 235 V C 2.570 178.591 176.094 -0.122 0.000 1.047 235 V CA 1.518 63.738 62.300 -0.133 0.000 1.035 235 V CB -0.384 31.316 31.823 -0.204 0.000 0.658 235 V HN 0.312 nan 8.190 nan 0.000 0.452 236 I N 0.165 120.723 120.570 -0.019 0.000 2.151 236 I HA -0.298 3.874 4.170 0.003 0.000 0.243 236 I C 2.309 178.494 176.117 0.113 0.000 1.080 236 I CA 1.839 63.213 61.300 0.123 0.000 1.339 236 I CB -0.477 37.628 38.000 0.175 0.000 1.039 236 I HN 0.363 nan 8.210 nan 0.000 0.409 237 D N 0.908 121.329 120.400 0.035 0.000 2.097 237 D HA -0.088 4.553 4.640 0.003 0.000 0.195 237 D C 1.274 177.583 176.300 0.015 0.000 0.989 237 D CA 0.955 54.962 54.000 0.012 0.000 0.827 237 D CB -0.171 40.626 40.800 -0.004 0.000 0.966 237 D HN 0.269 nan 8.370 nan 0.000 0.456 241 A N 0.485 123.323 122.820 0.031 0.000 1.969 241 A HA 0.002 4.324 4.320 0.003 0.000 0.218 241 A C 1.709 179.317 177.584 0.040 0.000 1.169 241 A CA 1.711 53.761 52.037 0.022 0.000 0.635 241 A CB -0.309 18.701 19.000 0.015 0.000 0.810 241 A HN 0.063 nan 8.150 nan 0.000 0.445 242 V N -0.086 119.868 119.914 0.066 0.000 2.358 242 V HA -0.277 3.845 4.120 0.003 0.000 0.246 242 V C 2.646 178.789 176.094 0.082 0.000 1.047 242 V CA 2.084 64.426 62.300 0.071 0.000 1.035 242 V CB -0.812 31.061 31.823 0.083 0.000 0.658 242 V HN 0.747 nan 8.190 nan 0.000 0.452 243 Q N 0.188 120.060 119.800 0.120 0.000 2.135 243 Q HA -0.297 4.045 4.340 0.003 0.000 0.204 243 Q C 2.301 178.332 176.000 0.051 0.000 0.981 243 Q CA 2.248 58.121 55.803 0.117 0.000 0.856 243 Q CB -0.055 28.777 28.738 0.157 0.000 0.902 243 Q HN 0.812 nan 8.270 nan 0.000 0.425 244 E N -0.441 119.775 120.200 0.027 0.000 2.152 244 E HA -0.238 4.114 4.350 0.003 0.000 0.192 244 E C 1.980 178.588 176.600 0.013 0.000 0.983 244 E CA 1.016 57.421 56.400 0.008 0.000 0.818 244 E CB 0.036 29.734 29.700 -0.004 0.000 0.758 244 E HN 0.201 nan 8.360 nan 0.000 0.467 245 Q N 0.427 120.240 119.800 0.021 0.000 2.172 245 Q HA -0.062 4.280 4.340 0.003 0.000 0.200 245 Q C 2.011 178.023 176.000 0.020 0.000 0.964 245 Q CA 1.235 57.049 55.803 0.019 0.000 0.855 245 Q CB -0.257 28.495 28.738 0.023 0.000 0.918 245 Q HN 0.245 nan 8.270 nan 0.000 0.444 246 V N 0.639 120.569 119.914 0.027 0.000 2.295 246 V HA -0.280 3.841 4.120 0.003 0.000 0.246 246 V C 2.249 178.353 176.094 0.017 0.000 1.049 246 V CA 1.844 64.159 62.300 0.025 0.000 1.024 246 V CB -1.176 30.668 31.823 0.034 0.000 0.648 246 V HN 0.506 nan 8.190 nan 0.000 0.447 247 A N -0.926 121.904 122.820 0.016 0.000 1.908 247 A HA -0.238 4.084 4.320 0.003 0.000 0.218 247 A C 2.490 180.077 177.584 0.005 0.000 1.181 247 A CA 2.301 54.343 52.037 0.009 0.000 0.627 247 A CB -0.788 18.215 19.000 0.005 0.000 0.818 247 A HN 0.494 nan 8.150 nan 0.000 0.445 248 S N -0.427 115.277 115.700 0.005 0.000 2.370 248 S HA -0.199 4.273 4.470 0.003 0.000 0.226 248 S C 1.885 176.487 174.600 0.004 0.000 1.033 248 S CA 1.637 59.839 58.200 0.004 0.000 1.011 248 S CB -0.331 62.872 63.200 0.004 0.000 0.852 248 S HN 0.707 nan 8.310 nan 0.000 0.457 249 E N 0.875 121.079 120.200 0.006 0.000 2.051 249 E HA -0.164 4.187 4.350 0.003 0.000 0.192 249 E C 2.187 178.789 176.600 0.004 0.000 0.991 249 E CA 0.934 57.338 56.400 0.006 0.000 0.799 249 E CB -0.166 29.539 29.700 0.009 0.000 0.748 249 E HN 0.417 nan 8.360 nan 0.000 0.449 250 K N 0.531 120.934 120.400 0.004 0.000 2.059 250 K HA -0.227 4.095 4.320 0.003 0.000 0.212 250 K C 2.203 178.803 176.600 -0.000 0.000 1.050 250 K CA 1.385 57.674 56.287 0.002 0.000 0.927 250 K CB -0.223 32.279 32.500 0.003 0.000 0.714 250 K HN 0.077 nan 8.250 nan 0.000 0.447 251 A N 1.384 124.203 122.820 -0.000 0.000 1.858 251 A HA -0.208 4.114 4.320 0.003 0.000 0.216 251 A C 2.088 179.671 177.584 -0.003 0.000 1.190 251 A CA 1.439 53.474 52.037 -0.002 0.000 0.617 251 A CB -0.464 18.535 19.000 -0.002 0.000 0.827 251 A HN 0.228 nan 8.150 nan 0.000 0.443 252 E N -0.165 120.034 120.200 -0.002 0.000 2.118 252 E HA -0.161 4.191 4.350 0.003 0.000 0.195 252 E C 1.973 178.571 176.600 -0.004 0.000 0.992 252 E CA 1.077 57.475 56.400 -0.003 0.000 0.804 252 E CB -0.236 29.463 29.700 -0.001 0.000 0.741 252 E HN 0.644 nan 8.360 nan 0.000 0.458 253 L N -0.189 121.032 121.223 -0.004 0.000 2.313 253 L HA -0.044 4.297 4.340 0.003 0.000 0.214 253 L C 2.337 179.202 176.870 -0.008 0.000 1.119 253 L CA 0.630 55.466 54.840 -0.006 0.000 0.809 253 L CB -0.250 41.807 42.059 -0.004 0.000 0.933 253 L HN 0.039 nan 8.230 nan 0.000 0.449 254 A N -0.468 122.348 122.820 -0.007 0.000 2.172 254 A HA -0.179 4.143 4.320 0.003 0.000 0.216 254 A C 2.285 179.863 177.584 -0.010 0.000 1.154 254 A CA 1.001 53.032 52.037 -0.009 0.000 0.701 254 A CB -0.336 18.660 19.000 -0.007 0.000 0.789 254 A HN 0.181 nan 8.150 nan 0.000 0.465 255 K N 0.132 120.526 120.400 -0.010 0.000 2.362 255 K HA 0.017 4.339 4.320 0.003 0.000 0.200 255 K C 1.172 177.763 176.600 -0.014 0.000 1.046 255 K CA 0.753 57.034 56.287 -0.011 0.000 0.952 255 K CB -0.222 32.272 32.500 -0.009 0.000 0.753 255 K HN 0.577 nan 8.250 nan 0.000 0.466 256 L N 0.400 121.613 121.223 -0.017 0.000 2.558 256 L HA 0.008 4.350 4.340 0.003 0.000 0.225 256 L C 2.309 179.165 176.870 -0.025 0.000 1.128 256 L CA 0.155 54.982 54.840 -0.022 0.000 0.868 256 L CB -0.197 41.847 42.059 -0.025 0.000 1.006 256 L HN 0.101 nan 8.230 nan 0.000 0.454 257 K N 0.876 121.263 120.400 -0.020 0.000 2.015 257 K HA -0.246 4.075 4.320 0.003 0.000 0.216 257 K C 1.200 177.786 176.600 -0.023 0.000 1.052 257 K CA 2.134 58.409 56.287 -0.020 0.000 0.937 257 K CB 0.052 32.542 32.500 -0.016 0.000 0.719 257 K HN 0.223 nan 8.250 nan 0.000 0.446 258 D N 0.433 120.820 120.400 -0.022 0.000 2.349 258 D HA 0.049 4.691 4.640 0.003 0.000 0.224 258 D C 0.182 176.464 176.300 -0.029 0.000 1.029 258 D CA 0.311 54.297 54.000 -0.024 0.000 0.879 258 D CB 0.096 40.884 40.800 -0.020 0.000 0.906 258 D HN 0.209 nan 8.370 nan 0.000 0.528 259 L N 2.456 123.661 121.223 -0.031 0.000 2.371 259 L HA 0.251 4.593 4.340 0.003 0.000 0.272 259 L C -1.887 174.956 176.870 -0.045 0.000 1.124 259 L CA -1.655 53.164 54.840 -0.035 0.000 0.816 259 L CB 0.349 42.389 42.059 -0.032 0.000 1.129 259 L HN -0.208 nan 8.230 nan 0.000 0.448 260 P HA 0.102 nan 4.420 nan 0.000 0.274 260 P C -0.893 176.360 177.300 -0.079 0.000 1.246 260 P CA -0.597 62.465 63.100 -0.064 0.000 0.795 260 P CB 0.830 32.492 31.700 -0.064 0.000 1.006 261 A N 2.486 125.244 122.820 -0.103 0.000 3.078 261 A HA 0.387 4.709 4.320 0.003 0.000 0.279 261 A C 0.376 177.873 177.584 -0.145 0.000 1.594 261 A CA -0.416 51.541 52.037 -0.133 0.000 1.301 261 A CB -1.264 17.633 19.000 -0.171 0.000 1.162 261 A HN 0.385 nan 8.150 nan 0.000 0.585 262 I N 1.606 122.112 120.570 -0.106 0.000 2.460 262 I HA 0.282 4.453 4.170 0.003 0.000 0.298 262 I C 1.063 177.149 176.117 -0.051 0.000 0.989 262 I CA -0.542 60.701 61.300 -0.095 0.000 1.173 262 I CB 2.272 40.235 38.000 -0.062 0.000 1.338 262 I HN 0.581 nan 8.210 nan 0.000 0.456 263 T N 2.414 116.958 114.554 -0.016 0.000 2.788 263 T HA 0.286 4.638 4.350 0.003 0.000 0.287 263 T C 1.204 175.944 174.700 0.066 0.000 1.007 263 T CA -0.574 61.562 62.100 0.061 0.000 1.005 263 T CB 0.949 69.919 68.868 0.170 0.000 1.012 263 T HN 0.471 nan 8.240 nan 0.000 0.530 264 L N 0.709 121.981 121.223 0.082 0.000 2.265 264 L HA -0.017 4.325 4.340 0.003 0.000 0.215 264 L C 1.634 178.546 176.870 0.071 0.000 1.117 264 L CA 1.368 56.247 54.840 0.064 0.000 0.782 264 L CB -0.489 41.609 42.059 0.065 0.000 0.914 264 L HN 0.815 nan 8.230 nan 0.000 0.441 265 D N -1.450 119.014 120.400 0.106 0.000 2.463 265 D HA 0.165 4.807 4.640 0.003 0.000 0.224 265 D C 1.212 177.576 176.300 0.106 0.000 1.174 265 D CA 0.408 54.474 54.000 0.110 0.000 0.829 265 D CB 0.407 41.293 40.800 0.144 0.000 0.993 265 D HN 0.157 nan 8.370 nan 0.000 0.497 266 G N 0.501 109.348 108.800 0.080 0.000 2.157 266 G HA2 -0.273 3.689 3.960 0.003 0.000 0.239 266 G HA3 -0.273 3.689 3.960 0.003 0.000 0.239 266 G C -0.110 174.822 174.900 0.053 0.000 0.982 266 G CA 0.017 45.146 45.100 0.049 0.000 0.650 266 G HN 0.696 nan 8.290 nan 0.000 0.527 267 H N 0.798 119.827 119.070 -0.068 0.000 2.604 267 H HA 0.548 5.106 4.556 0.003 0.000 0.306 267 H C -0.274 174.965 175.328 -0.149 0.000 1.075 267 H CA -0.158 55.775 56.048 -0.191 0.000 1.357 267 H CB 0.753 30.262 29.762 -0.421 0.000 1.426 267 H HN 0.340 nan 8.280 nan 0.000 0.470 268 Q N 4.792 124.357 119.800 -0.392 0.000 2.271 268 Q HA 0.395 4.736 4.340 0.003 0.000 0.258 268 Q C -0.920 174.782 176.000 -0.495 0.000 0.936 268 Q CA -0.912 54.663 55.803 -0.379 0.000 0.909 268 Q CB 1.752 30.372 28.738 -0.195 0.000 1.253 268 Q HN 0.605 nan 8.270 nan 0.000 0.440 269 V N -0.027 119.669 119.914 -0.364 0.000 2.960 269 V HA 0.578 4.700 4.120 0.003 0.000 0.315 269 V C -0.694 175.332 176.094 -0.114 0.000 1.087 269 V CA -0.972 61.211 62.300 -0.195 0.000 0.982 269 V CB 1.926 33.735 31.823 -0.025 0.000 1.039 269 V HN 0.829 nan 8.190 nan 0.000 0.437 270 E N 0.941 121.109 120.200 -0.053 0.000 2.283 270 E HA 0.563 4.915 4.350 0.003 0.000 0.278 270 E C -1.475 175.151 176.600 0.042 0.000 1.027 270 E CA -0.519 55.848 56.400 -0.055 0.000 0.843 270 E CB 1.894 31.517 29.700 -0.129 0.000 1.062 270 E HN 0.669 nan 8.360 nan 0.000 0.401 271 V N 5.364 125.276 119.914 -0.003 0.000 2.326 271 V HA 0.232 4.354 4.120 0.003 0.000 0.281 271 V C -0.340 175.771 176.094 0.028 0.000 1.015 271 V CA -0.528 61.787 62.300 0.025 0.000 0.823 271 V CB 0.855 32.646 31.823 -0.053 0.000 1.009 271 V HN 0.830 nan 8.190 nan 0.000 0.436 272 C N 3.268 122.609 119.300 0.068 0.000 2.710 272 C HA 0.969 5.431 4.460 0.003 0.000 0.367 272 C C 0.565 175.595 174.990 0.066 0.000 1.315 272 C CA -0.776 58.273 59.018 0.050 0.000 1.764 272 C CB 1.815 29.585 27.740 0.050 0.000 2.182 272 C HN 0.863 nan 8.230 nan 0.000 0.491 273 A N 1.304 124.157 122.820 0.056 0.000 2.337 273 A HA 0.704 5.026 4.320 0.003 0.000 0.329 273 A C -0.838 176.796 177.584 0.082 0.000 1.146 273 A CA -0.340 51.735 52.037 0.062 0.000 0.800 273 A CB 0.414 19.438 19.000 0.040 0.000 1.220 273 A HN 0.857 nan 8.150 nan 0.000 0.472 274 N N 1.335 120.095 118.700 0.100 0.000 2.444 274 N HA 0.506 5.247 4.740 0.003 0.000 0.271 274 N C -0.245 175.345 175.510 0.134 0.000 1.069 274 N CA -0.014 53.114 53.050 0.129 0.000 0.965 274 N CB 0.996 39.569 38.487 0.144 0.000 1.092 274 N HN 0.722 nan 8.380 nan 0.000 0.476 275 I N -2.908 117.757 120.570 0.159 0.000 3.067 275 I HA 0.796 4.967 4.170 0.003 0.000 0.312 275 I C 0.778 177.085 176.117 0.316 0.000 1.073 275 I CA -0.933 60.457 61.300 0.150 0.000 1.016 275 I CB 2.214 40.211 38.000 -0.004 0.000 1.227 275 I HN 0.376 nan 8.210 nan 0.000 0.456 276 G N 0.419 109.412 108.800 0.323 0.000 2.695 276 G HA2 0.314 4.276 3.960 0.003 0.000 0.205 276 G HA3 0.314 4.276 3.960 0.003 0.000 0.205 276 G C 0.185 175.381 174.900 0.493 0.000 1.068 276 G CA 0.614 46.080 45.100 0.609 0.000 0.842 276 G HN 0.770 nan 8.290 nan 0.000 0.628 277 T N -1.032 113.645 114.554 0.205 0.000 2.853 277 T HA 0.314 4.665 4.350 0.003 0.000 0.311 277 T C 1.354 176.038 174.700 -0.027 0.000 1.307 277 T CA 0.083 62.264 62.100 0.134 0.000 1.019 277 T CB 1.504 70.445 68.868 0.123 0.000 1.264 277 T HN 0.051 nan 8.240 nan 0.000 0.497 278 V N 3.580 123.474 119.914 -0.034 0.000 2.439 278 V HA -0.207 3.915 4.120 0.003 0.000 0.253 278 V C 2.504 178.567 176.094 -0.051 0.000 1.074 278 V CA 2.206 64.466 62.300 -0.067 0.000 1.076 278 V CB -0.928 30.870 31.823 -0.040 0.000 0.664 278 V HN 0.777 nan 8.190 nan 0.000 0.461 279 R N 0.192 120.674 120.500 -0.028 0.000 2.189 279 R HA -0.053 4.289 4.340 0.003 0.000 0.218 279 R C 1.642 177.929 176.300 -0.022 0.000 1.074 279 R CA 1.071 57.156 56.100 -0.025 0.000 0.991 279 R CB -0.361 29.927 30.300 -0.020 0.000 0.883 279 R HN 0.482 nan 8.270 nan 0.000 0.457 280 D N 0.467 120.855 120.400 -0.020 0.000 2.363 280 D HA -0.043 4.598 4.640 0.003 0.000 0.220 280 D C 1.649 177.938 176.300 -0.019 0.000 0.994 280 D CA 0.593 54.587 54.000 -0.010 0.000 0.890 280 D CB 0.251 41.056 40.800 0.009 0.000 0.906 280 D HN 0.021 nan 8.370 nan 0.000 0.530 281 V N 1.571 121.464 119.914 -0.035 0.000 2.515 281 V HA -0.207 3.914 4.120 0.003 0.000 0.250 281 V C 2.254 178.335 176.094 -0.022 0.000 1.058 281 V CA 1.345 63.624 62.300 -0.035 0.000 1.064 281 V CB -0.361 31.433 31.823 -0.048 0.000 0.675 281 V HN 0.245 nan 8.190 nan 0.000 0.461 282 E N 0.928 121.116 120.200 -0.020 0.000 2.031 282 E HA -0.181 4.170 4.350 0.003 0.000 0.193 282 E C 2.427 179.021 176.600 -0.010 0.000 0.994 282 E CA 1.379 57.769 56.400 -0.015 0.000 0.800 282 E CB -0.736 28.955 29.700 -0.015 0.000 0.752 282 E HN 0.588 nan 8.360 nan 0.000 0.447 283 G N 1.856 110.652 108.800 -0.007 0.000 2.606 283 G HA2 -0.381 3.581 3.960 0.003 0.000 0.221 283 G HA3 -0.381 3.581 3.960 0.003 0.000 0.221 283 G C 1.763 176.663 174.900 -0.000 0.000 1.152 283 G CA 1.861 46.960 45.100 -0.001 0.000 0.765 283 G HN 0.399 nan 8.290 nan 0.000 0.595 284 A N 0.518 123.337 122.820 -0.002 0.000 1.845 284 A HA -0.001 4.321 4.320 0.003 0.000 0.215 284 A C 2.165 179.746 177.584 -0.006 0.000 1.195 284 A CA 2.213 54.249 52.037 -0.002 0.000 0.616 284 A CB -0.618 18.380 19.000 -0.004 0.000 0.832 284 A HN 0.363 nan 8.150 nan 0.000 0.443 285 E N -0.270 119.924 120.200 -0.010 0.000 2.068 285 E HA -0.234 4.117 4.350 0.003 0.000 0.207 285 E C 2.205 178.799 176.600 -0.010 0.000 1.032 285 E CA 1.968 58.361 56.400 -0.011 0.000 0.839 285 E CB -0.241 29.451 29.700 -0.013 0.000 0.758 285 E HN 0.556 nan 8.360 nan 0.000 0.457 286 R N -0.059 120.436 120.500 -0.009 0.000 2.159 286 R HA -0.066 4.276 4.340 0.003 0.000 0.237 286 R C 1.219 177.514 176.300 -0.007 0.000 1.131 286 R CA 1.224 57.320 56.100 -0.008 0.000 0.982 286 R CB -0.177 30.119 30.300 -0.006 0.000 0.868 286 R HN 0.176 nan 8.270 nan 0.000 0.453 287 N N -0.795 117.902 118.700 -0.006 0.000 2.203 287 N HA 0.052 4.794 4.740 0.003 0.000 0.207 287 N C 0.344 175.848 175.510 -0.010 0.000 1.130 287 N CA 0.770 53.817 53.050 -0.005 0.000 0.861 287 N CB 1.664 40.151 38.487 0.001 0.000 1.005 287 N HN 0.345 nan 8.380 nan 0.000 0.507 288 G N 1.085 109.878 108.800 -0.012 0.000 2.171 288 G HA2 -0.246 3.716 3.960 0.003 0.000 0.238 288 G HA3 -0.246 3.716 3.960 0.003 0.000 0.238 288 G C 0.283 175.171 174.900 -0.019 0.000 1.039 288 G CA 0.097 45.186 45.100 -0.018 0.000 0.759 288 G HN 0.517 nan 8.290 nan 0.000 0.501 289 A N -0.484 122.329 122.820 -0.012 0.000 2.555 289 A HA 0.504 4.825 4.320 0.003 0.000 0.233 289 A C 1.065 178.639 177.584 -0.018 0.000 1.060 289 A CA 1.189 53.221 52.037 -0.009 0.000 0.759 289 A CB 0.224 19.223 19.000 -0.002 0.000 0.995 289 A HN 0.588 nan 8.150 nan 0.000 0.506 290 E N 0.495 120.682 120.200 -0.022 0.000 2.474 290 E HA 0.368 4.720 4.350 0.003 0.000 0.195 290 E C 0.750 177.331 176.600 -0.032 0.000 1.039 290 E CA 0.506 56.885 56.400 -0.034 0.000 0.881 290 E CB 0.334 30.005 29.700 -0.050 0.000 0.970 290 E HN 1.027 nan 8.360 nan 0.000 0.486 291 G N -0.111 108.678 108.800 -0.019 0.000 2.352 291 G HA2 0.045 4.007 3.960 0.003 0.000 0.283 291 G HA3 0.045 4.007 3.960 0.003 0.000 0.283 291 G C -1.613 173.289 174.900 0.004 0.000 1.308 291 G CA -0.935 44.157 45.100 -0.014 0.000 0.892 291 G HN -0.056 nan 8.290 nan 0.000 0.504 292 V N 1.464 121.386 119.914 0.014 0.000 2.326 292 V HA 0.573 4.695 4.120 0.003 0.000 0.281 292 V C 1.362 177.492 176.094 0.060 0.000 1.015 292 V CA 0.500 62.824 62.300 0.039 0.000 0.823 292 V CB 0.848 32.692 31.823 0.034 0.000 1.009 292 V HN 1.551 nan 8.190 nan 0.000 0.436 293 G N 4.208 113.054 108.800 0.075 0.000 2.484 293 G HA2 0.092 4.054 3.960 0.003 0.000 0.218 293 G HA3 0.092 4.054 3.960 0.003 0.000 0.218 293 G C 0.155 175.131 174.900 0.127 0.000 1.130 293 G CA 0.697 45.858 45.100 0.100 0.000 0.784 293 G HN 0.554 nan 8.290 nan 0.000 0.543 294 L N -1.353 119.952 121.223 0.135 0.000 2.614 294 L HA 0.537 4.879 4.340 0.003 0.000 0.264 294 L C -2.249 174.751 176.870 0.218 0.000 0.940 294 L CA -1.418 53.516 54.840 0.156 0.000 0.903 294 L CB 1.868 44.009 42.059 0.135 0.000 1.306 294 L HN 0.021 nan 8.230 nan 0.000 0.410 295 Y N 4.807 125.135 120.300 0.047 0.000 2.478 295 Y HA 0.535 5.086 4.550 0.003 0.000 0.329 295 Y C -0.246 175.665 175.900 0.018 0.000 0.967 295 Y CA -1.240 56.895 58.100 0.058 0.000 1.255 295 Y CB 0.765 39.255 38.460 0.051 0.000 1.103 295 Y HN 0.677 nan 8.280 nan 0.000 0.497 296 R N 3.696 124.346 120.500 0.250 0.000 2.459 296 R HA 0.046 4.388 4.340 0.003 0.000 0.301 296 R C 1.441 177.629 176.300 -0.187 0.000 1.286 296 R CA 0.711 56.753 56.100 -0.096 0.000 1.046 296 R CB 0.162 30.294 30.300 -0.280 0.000 1.071 296 R HN 0.813 nan 8.270 nan 0.000 0.512 297 T N -1.191 113.141 114.554 -0.370 0.000 2.929 297 T HA -0.158 4.194 4.350 0.003 0.000 0.271 297 T C 1.196 175.841 174.700 -0.091 0.000 1.085 297 T CA 0.977 62.895 62.100 -0.304 0.000 1.125 297 T CB 0.033 68.702 68.868 -0.332 0.000 0.874 297 T HN 0.444 nan 8.240 nan 0.000 0.494 298 E N 1.357 121.343 120.200 -0.356 0.000 2.114 298 E HA -0.125 4.227 4.350 0.003 0.000 0.199 298 E C 1.562 178.207 176.600 0.076 0.000 1.008 298 E CA 1.410 57.612 56.400 -0.331 0.000 0.810 298 E CB -0.754 28.657 29.700 -0.482 0.000 0.739 298 E HN 0.572 nan 8.360 nan 0.000 0.456 299 F N 0.006 120.060 119.950 0.173 0.000 2.293 299 F HA -0.036 4.492 4.527 0.002 0.000 0.300 299 F C 1.951 177.907 175.800 0.260 0.000 1.086 299 F CA 0.218 58.338 58.000 0.200 0.000 1.375 299 F CB -0.772 38.340 39.000 0.187 0.000 1.045 299 F HN 0.051 nan 8.300 nan 0.000 0.516 300 L N -0.497 121.033 121.223 0.512 0.000 1.943 300 L HA -0.130 4.211 4.340 0.003 0.000 0.215 300 L C 1.062 178.189 176.870 0.429 0.000 1.074 300 L CA 1.342 56.443 54.840 0.434 0.000 0.759 300 L CB -1.050 41.277 42.059 0.446 0.000 0.888 300 L HN -0.160 nan 8.230 nan 0.000 0.433 304 R N -0.199 120.450 120.500 0.248 0.000 3.084 304 R HA 0.704 5.046 4.340 0.003 0.000 0.234 304 R C -0.491 175.911 176.300 0.171 0.000 1.433 304 R CA -0.521 55.692 56.100 0.188 0.000 1.053 304 R CB 0.339 30.678 30.300 0.066 0.000 1.449 304 R HN -0.326 nan 8.270 nan 0.000 0.505 305 D N -0.874 119.500 120.400 -0.044 0.000 2.449 305 D HA 0.312 4.953 4.640 0.003 0.000 0.210 305 D C -0.445 175.497 176.300 -0.597 0.000 1.094 305 D CA 0.214 54.138 54.000 -0.126 0.000 0.846 305 D CB 1.210 41.915 40.800 -0.157 0.000 1.003 305 D HN 0.602 nan 8.370 nan 0.000 0.504 306 A N 0.066 122.429 122.820 -0.762 0.000 2.566 306 A HA 0.581 4.903 4.320 0.003 0.000 0.292 306 A C -1.294 175.820 177.584 -0.784 0.000 1.112 306 A CA -0.712 50.739 52.037 -0.976 0.000 0.707 306 A CB 0.921 19.641 19.000 -0.467 0.000 1.302 306 A HN 0.131 nan 8.150 nan 0.000 0.409 307 L N 2.825 123.724 121.223 -0.540 0.000 2.456 307 L HA 0.283 4.625 4.340 0.003 0.000 0.277 307 L C -1.756 174.985 176.870 -0.215 0.000 1.124 307 L CA -1.545 53.191 54.840 -0.173 0.000 0.880 307 L CB 0.739 42.822 42.059 0.040 0.000 1.192 307 L HN 0.471 nan 8.230 nan 0.000 0.463 308 P HA 0.072 nan 4.420 nan 0.000 0.271 308 P C -0.315 176.832 177.300 -0.255 0.000 1.216 308 P CA -0.297 62.599 63.100 -0.340 0.000 0.771 308 P CB 0.712 32.089 31.700 -0.539 0.000 0.864 309 T N -1.057 113.401 114.554 -0.160 0.000 2.754 309 T HA 0.069 4.420 4.350 0.003 0.000 0.286 309 T C 1.250 175.907 174.700 -0.071 0.000 0.997 309 T CA -0.314 61.732 62.100 -0.091 0.000 0.982 309 T CB 0.823 69.654 68.868 -0.060 0.000 1.027 309 T HN 0.509 nan 8.240 nan 0.000 0.529 310 E N 0.067 120.252 120.200 -0.025 0.000 2.038 310 E HA -0.239 4.112 4.350 0.003 0.000 0.195 310 E C 1.942 178.575 176.600 0.055 0.000 1.000 310 E CA 1.505 57.914 56.400 0.015 0.000 0.803 310 E CB -0.176 29.523 29.700 -0.003 0.000 0.750 310 E HN 0.752 nan 8.360 nan 0.000 0.448 311 E N 0.785 121.009 120.200 0.041 0.000 2.086 311 E HA -0.242 4.110 4.350 0.003 0.000 0.205 311 E C 1.872 178.511 176.600 0.066 0.000 1.027 311 E CA 2.023 58.476 56.400 0.089 0.000 0.830 311 E CB -0.142 29.584 29.700 0.043 0.000 0.751 311 E HN 0.344 nan 8.360 nan 0.000 0.456 312 E N -0.449 119.731 120.200 -0.034 0.000 2.152 312 E HA -0.125 4.226 4.350 0.003 0.000 0.192 312 E C 2.200 178.685 176.600 -0.191 0.000 0.983 312 E CA 0.806 57.147 56.400 -0.099 0.000 0.818 312 E CB -0.015 29.613 29.700 -0.120 0.000 0.758 312 E HN 0.324 nan 8.360 nan 0.000 0.467 313 Q N -0.329 119.335 119.800 -0.228 0.000 2.083 313 Q HA -0.133 4.208 4.340 0.003 0.000 0.198 313 Q C 1.960 177.635 176.000 -0.541 0.000 0.969 313 Q CA 1.076 56.573 55.803 -0.510 0.000 0.838 313 Q CB -0.154 28.381 28.738 -0.339 0.000 0.900 313 Q HN 0.291 nan 8.270 nan 0.000 0.436 314 F N 1.374 121.179 119.950 -0.242 0.000 2.134 314 F HA -0.158 4.371 4.527 0.003 0.000 0.299 314 F C 2.045 177.785 175.800 -0.100 0.000 1.097 314 F CA 1.263 59.218 58.000 -0.076 0.000 1.264 314 F CB -0.449 38.564 39.000 0.022 0.000 1.001 314 F HN -0.016 nan 8.300 nan 0.000 0.479 315 A N 0.749 123.326 122.820 -0.405 0.000 1.883 315 A HA -0.081 4.240 4.320 0.003 0.000 0.217 315 A C 2.478 179.835 177.584 -0.379 0.000 1.186 315 A CA 2.147 53.906 52.037 -0.464 0.000 0.624 315 A CB -1.634 17.231 19.000 -0.225 0.000 0.822 315 A HN 0.553 nan 8.150 nan 0.000 0.444 316 A N -1.164 121.467 122.820 -0.315 0.000 1.873 316 A HA -0.002 4.319 4.320 0.003 0.000 0.215 316 A C 2.056 179.606 177.584 -0.056 0.000 1.186 316 A CA 1.553 53.471 52.037 -0.197 0.000 0.616 316 A CB -0.808 18.074 19.000 -0.196 0.000 0.823 316 A HN 0.600 nan 8.150 nan 0.000 0.442 317 Y N 0.165 120.512 120.300 0.078 0.000 2.373 317 Y HA -0.057 4.494 4.550 0.003 0.000 0.293 317 Y C 2.184 178.102 175.900 0.029 0.000 1.129 317 Y CA 0.895 59.097 58.100 0.170 0.000 1.226 317 Y CB -0.637 37.962 38.460 0.231 0.000 1.000 317 Y HN 0.358 nan 8.280 nan 0.000 0.549 318 K N 0.727 121.061 120.400 -0.110 0.000 2.026 318 K HA -0.165 4.156 4.320 0.003 0.000 0.208 318 K C 2.349 178.852 176.600 -0.161 0.000 1.048 318 K CA 1.296 57.427 56.287 -0.259 0.000 0.929 318 K CB -0.311 31.701 32.500 -0.814 0.000 0.713 318 K HN 0.229 nan 8.250 nan 0.000 0.439 319 A N 0.658 123.379 122.820 -0.166 0.000 1.877 319 A HA -0.117 4.205 4.320 0.003 0.000 0.216 319 A C 2.260 179.814 177.584 -0.049 0.000 1.186 319 A CA 1.727 53.697 52.037 -0.112 0.000 0.620 319 A CB -0.728 18.206 19.000 -0.109 0.000 0.822 319 A HN 0.185 nan 8.150 nan 0.000 0.443 320 V N -0.067 119.839 119.914 -0.012 0.000 2.287 320 V HA -0.281 3.841 4.120 0.003 0.000 0.248 320 V C 3.083 179.178 176.094 0.002 0.000 1.053 320 V CA 2.038 64.315 62.300 -0.038 0.000 1.027 320 V CB -1.349 30.409 31.823 -0.109 0.000 0.646 320 V HN 0.637 nan 8.190 nan 0.000 0.447 321 A N -0.266 122.596 122.820 0.070 0.000 1.873 321 A HA -0.289 4.032 4.320 0.003 0.000 0.218 321 A C 2.177 179.801 177.584 0.068 0.000 1.193 321 A CA 2.193 54.288 52.037 0.097 0.000 0.629 321 A CB -0.546 18.558 19.000 0.173 0.000 0.826 321 A HN 0.656 nan 8.150 nan 0.000 0.447 322 E N -0.485 119.741 120.200 0.044 0.000 2.106 322 E HA -0.049 4.303 4.350 0.003 0.000 0.192 322 E C 2.180 178.786 176.600 0.010 0.000 0.984 322 E CA 0.793 57.213 56.400 0.033 0.000 0.806 322 E CB -0.272 29.426 29.700 -0.004 0.000 0.750 322 E HN 0.618 nan 8.360 nan 0.000 0.458 323 A N 0.537 123.351 122.820 -0.010 0.000 2.121 323 A HA -0.117 4.204 4.320 0.003 0.000 0.218 323 A C 1.994 179.570 177.584 -0.013 0.000 1.154 323 A CA 0.611 52.636 52.037 -0.019 0.000 0.679 323 A CB -0.365 18.614 19.000 -0.036 0.000 0.795 323 A HN 0.303 nan 8.150 nan 0.000 0.458 324 C N -0.671 118.627 119.300 -0.003 0.000 2.625 324 C HA 0.436 4.898 4.460 0.003 0.000 0.285 324 C C 2.076 177.071 174.990 0.008 0.000 1.279 324 C CA -0.407 58.611 59.018 -0.001 0.000 1.698 324 C CB -1.896 25.845 27.740 0.002 0.000 1.821 324 C HN 0.880 nan 8.230 nan 0.000 0.600 325 G N 2.379 111.187 108.800 0.013 0.000 2.698 325 G HA2 -0.424 3.537 3.960 0.003 0.000 0.346 325 G HA3 -0.424 3.537 3.960 0.003 0.000 0.346 325 G C 1.377 176.290 174.900 0.023 0.000 1.287 325 G CA 1.331 46.441 45.100 0.018 0.000 0.990 325 G HN 0.766 nan 8.290 nan 0.000 0.545 326 S N 0.332 116.040 115.700 0.013 0.000 2.481 326 S HA 0.118 4.590 4.470 0.003 0.000 0.231 326 S C 1.098 175.701 174.600 0.006 0.000 0.996 326 S CA 1.519 59.725 58.200 0.011 0.000 0.942 326 S CB -0.049 63.152 63.200 0.002 0.000 0.768 326 S HN 0.753 nan 8.310 nan 0.000 0.520 327 Q N 1.319 121.120 119.800 0.002 0.000 2.352 327 Q HA 0.585 4.926 4.340 0.003 0.000 0.260 327 Q C 0.029 176.032 176.000 0.004 0.000 0.976 327 Q CA -0.312 55.487 55.803 -0.006 0.000 0.881 327 Q CB 0.798 29.529 28.738 -0.011 0.000 1.235 327 Q HN 0.460 nan 8.270 nan 0.000 0.419 328 A N 2.111 124.927 122.820 -0.007 0.000 2.332 328 A HA 0.485 4.807 4.320 0.003 0.000 0.258 328 A C -0.460 177.135 177.584 0.018 0.000 1.087 328 A CA -0.411 51.630 52.037 0.006 0.000 0.802 328 A CB 0.742 19.730 19.000 -0.020 0.000 1.042 328 A HN 0.491 nan 8.150 nan 0.000 0.489 329 V N 2.069 122.010 119.914 0.046 0.000 2.577 329 V HA 0.284 4.405 4.120 0.003 0.000 0.303 329 V C -0.488 175.660 176.094 0.091 0.000 1.042 329 V CA -0.176 62.168 62.300 0.074 0.000 0.872 329 V CB 1.686 33.570 31.823 0.103 0.000 0.998 329 V HN 0.702 nan 8.190 nan 0.000 0.423 330 I N 5.099 125.727 120.570 0.097 0.000 2.269 330 I HA 0.248 4.420 4.170 0.003 0.000 0.293 330 I C -0.144 176.053 176.117 0.133 0.000 1.106 330 I CA -0.481 60.886 61.300 0.112 0.000 1.248 330 I CB 1.102 39.169 38.000 0.112 0.000 1.444 330 I HN 0.289 nan 8.210 nan 0.000 0.497 331 V N 6.943 126.906 119.914 0.081 0.000 2.405 331 V HA 0.208 4.329 4.120 0.003 0.000 0.264 331 V C 0.622 176.620 176.094 -0.161 0.000 1.048 331 V CA -0.417 61.852 62.300 -0.051 0.000 0.966 331 V CB 0.607 32.314 31.823 -0.195 0.000 1.015 331 V HN 0.690 nan 8.190 nan 0.000 0.477 332 R N 3.497 123.891 120.500 -0.176 0.000 2.349 332 R HA 0.446 4.788 4.340 0.003 0.000 0.299 332 R C 0.722 176.861 176.300 -0.268 0.000 1.027 332 R CA -0.308 55.677 56.100 -0.192 0.000 0.958 332 R CB 1.215 31.448 30.300 -0.112 0.000 1.047 332 R HN 0.900 nan 8.270 nan 0.000 0.468 336 I N 0.930 121.383 120.570 -0.195 0.000 2.562 336 I HA 0.770 4.942 4.170 0.003 0.000 0.301 336 I C 1.474 177.531 176.117 -0.101 0.000 1.003 336 I CA 0.412 61.634 61.300 -0.130 0.000 1.127 336 I CB 2.060 40.003 38.000 -0.096 0.000 1.304 336 I HN 0.568 nan 8.210 nan 0.000 0.446 337 G N 3.108 111.876 108.800 -0.054 0.000 2.227 337 G HA2 -0.102 3.859 3.960 0.003 0.000 0.168 337 G HA3 -0.102 3.859 3.960 0.003 0.000 0.168 337 G C 0.471 175.323 174.900 -0.081 0.000 1.006 337 G CA -0.046 45.033 45.100 -0.035 0.000 0.684 337 G HN 1.068 nan 8.290 nan 0.000 0.489 338 G N 1.024 109.737 108.800 -0.146 0.000 3.287 338 G HA2 0.384 4.346 3.960 0.003 0.000 0.172 338 G HA3 0.384 4.346 3.960 0.003 0.000 0.172 338 G C 0.934 175.386 174.900 -0.747 0.000 1.922 338 G CA 0.969 45.803 45.100 -0.444 0.000 0.952 338 G HN 0.521 nan 8.290 nan 0.000 0.520 339 D N 0.315 120.165 120.400 -0.916 0.000 2.332 339 D HA 0.004 4.645 4.640 0.003 0.000 0.244 339 D C 0.157 176.361 176.300 -0.160 0.000 1.136 339 D CA 0.195 53.942 54.000 -0.420 0.000 0.884 339 D CB -0.120 40.519 40.800 -0.267 0.000 0.906 339 D HN 0.265 nan 8.370 nan 0.000 0.520 340 K N 1.668 121.991 120.400 -0.128 0.000 2.291 340 K HA 0.133 4.454 4.320 0.003 0.000 0.242 340 K C -0.150 176.426 176.600 -0.040 0.000 1.098 340 K CA -0.582 55.685 56.287 -0.034 0.000 1.036 340 K CB 0.926 33.418 32.500 -0.014 0.000 1.655 340 K HN 0.012 nan 8.250 nan 0.000 0.432 341 E N 1.724 121.900 120.200 -0.041 0.000 2.465 341 E HA -0.062 4.289 4.350 0.003 0.000 0.260 341 E C -0.354 176.191 176.600 -0.092 0.000 0.980 341 E CA -0.002 56.369 56.400 -0.048 0.000 0.927 341 E CB 0.738 30.407 29.700 -0.052 0.000 0.934 341 E HN 0.221 nan 8.360 nan 0.000 0.459 342 L N 6.972 128.095 121.223 -0.166 0.000 2.371 342 L HA 0.253 4.595 4.340 0.003 0.000 0.262 342 L C -1.900 174.665 176.870 -0.510 0.000 1.054 342 L CA -1.793 52.808 54.840 -0.399 0.000 0.924 342 L CB 1.183 42.999 42.059 -0.404 0.000 1.295 342 L HN 0.245 nan 8.230 nan 0.000 0.441 343 P HA -0.143 nan 4.420 nan 0.000 0.214 343 P C -0.057 177.112 177.300 -0.219 0.000 1.163 343 P CA 1.017 63.985 63.100 -0.220 0.000 0.883 343 P CB -0.173 31.466 31.700 -0.102 0.000 0.788 347 F N 2.356 122.365 119.950 0.099 0.000 2.471 347 F HA 0.359 4.888 4.527 0.002 0.000 0.353 347 F C -0.962 174.876 175.800 0.063 0.000 1.113 347 F CA -1.865 56.218 58.000 0.138 0.000 1.262 347 F CB -0.376 38.784 39.000 0.267 0.000 1.146 347 F HN 0.056 nan 8.300 nan 0.000 0.578 348 P HA 0.097 nan 4.420 nan 0.000 0.278 348 P C -0.420 176.936 177.300 0.094 0.000 1.238 348 P CA -0.585 62.575 63.100 0.100 0.000 0.794 348 P CB 0.644 32.356 31.700 0.020 0.000 0.955 349 K N 2.108 122.547 120.400 0.064 0.000 2.586 349 K HA -0.033 4.288 4.320 0.003 0.000 0.280 349 K C 0.342 176.965 176.600 0.039 0.000 0.972 349 K CA 0.936 57.253 56.287 0.049 0.000 1.040 349 K CB 0.272 32.789 32.500 0.030 0.000 0.870 349 K HN 0.536 nan 8.250 nan 0.000 0.497 350 E N 1.194 121.420 120.200 0.043 0.000 2.277 350 E HA 0.109 4.461 4.350 0.003 0.000 0.266 350 E C 0.433 177.054 176.600 0.035 0.000 0.901 350 E CA -0.583 55.840 56.400 0.038 0.000 0.782 350 E CB 1.525 31.260 29.700 0.059 0.000 1.228 350 E HN 0.401 nan 8.360 nan 0.000 0.424 351 E N 0.912 121.131 120.200 0.033 0.000 2.150 351 E HA -0.076 4.275 4.350 0.003 0.000 0.193 351 E C -0.031 176.600 176.600 0.052 0.000 0.985 351 E CA 0.755 57.176 56.400 0.036 0.000 0.814 351 E CB 0.065 29.783 29.700 0.030 0.000 0.752 351 E HN 0.293 nan 8.360 nan 0.000 0.466 352 N N 0.676 119.415 118.700 0.066 0.000 2.750 352 N HA 0.119 4.861 4.740 0.003 0.000 0.253 352 N C -2.395 173.185 175.510 0.116 0.000 1.408 352 N CA -0.960 52.150 53.050 0.100 0.000 0.780 352 N CB 1.650 40.206 38.487 0.115 0.000 1.191 352 N HN -0.096 nan 8.380 nan 0.000 0.511 353 P HA -0.116 nan 4.420 nan 0.000 0.217 353 P C 1.049 178.413 177.300 0.105 0.000 1.151 353 P CA 1.113 64.231 63.100 0.031 0.000 0.849 353 P CB 0.114 31.756 31.700 -0.097 0.000 0.787 354 F N -1.585 118.432 119.950 0.112 0.000 2.748 354 F HA 0.090 4.618 4.527 0.002 0.000 0.299 354 F C 1.682 177.639 175.800 0.262 0.000 1.154 354 F CA 0.777 58.880 58.000 0.171 0.000 1.446 354 F CB -0.468 38.612 39.000 0.132 0.000 1.112 354 F HN -0.141 nan 8.300 nan 0.000 0.584 355 L N -1.410 120.020 121.223 0.344 0.000 3.066 355 L HA 0.355 4.697 4.340 0.003 0.000 0.265 355 L C 1.136 178.077 176.870 0.118 0.000 1.232 355 L CA -0.228 54.725 54.840 0.190 0.000 1.031 355 L CB -0.174 41.976 42.059 0.152 0.000 1.379 355 L HN 0.025 nan 8.230 nan 0.000 0.563 356 G N -1.358 107.528 108.800 0.143 0.000 2.940 356 G HA2 0.068 4.030 3.960 0.003 0.000 0.164 356 G HA3 0.068 4.030 3.960 0.003 0.000 0.164 356 G C -1.649 173.348 174.900 0.161 0.000 1.326 356 G CA -0.474 44.706 45.100 0.134 0.000 1.020 356 G HN 0.140 nan 8.290 nan 0.000 0.586 357 W N 2.252 123.520 121.300 -0.053 0.000 1.864 357 W HA 0.555 5.217 4.660 0.002 0.000 0.425 357 W C 0.616 177.070 176.519 -0.108 0.000 0.791 357 W CA -1.000 56.283 57.345 -0.103 0.000 1.650 357 W CB -0.379 28.985 29.460 -0.159 0.000 1.791 357 W HN 0.175 nan 8.180 nan 0.000 0.266 358 R N 3.503 123.913 120.500 -0.150 0.000 2.637 358 R HA 0.608 4.950 4.340 0.003 0.000 0.291 358 R C 0.966 177.119 176.300 -0.245 0.000 0.963 358 R CA 0.425 56.420 56.100 -0.174 0.000 0.901 358 R CB 1.542 31.839 30.300 -0.006 0.000 1.160 358 R HN 0.487 nan 8.270 nan 0.000 0.457 359 A N 3.353 126.020 122.820 -0.255 0.000 5.123 359 A HA -0.362 3.960 4.320 0.003 0.000 0.337 359 A C 1.211 178.657 177.584 -0.229 0.000 1.775 359 A CA 1.582 53.494 52.037 -0.209 0.000 0.704 359 A CB -1.701 17.231 19.000 -0.113 0.000 1.426 359 A HN 0.752 nan 8.150 nan 0.000 0.391 360 I N 1.116 121.596 120.570 -0.150 0.000 2.335 360 I HA -0.182 3.990 4.170 0.003 0.000 0.251 360 I C 2.542 178.551 176.117 -0.181 0.000 1.129 360 I CA 2.407 63.628 61.300 -0.131 0.000 1.402 360 I CB -0.390 37.555 38.000 -0.091 0.000 1.069 360 I HN 0.522 nan 8.210 nan 0.000 0.424 361 R N -0.284 120.081 120.500 -0.225 0.000 2.115 361 R HA -0.079 4.262 4.340 0.003 0.000 0.230 361 R C 2.242 178.290 176.300 -0.420 0.000 1.111 361 R CA 1.479 57.442 56.100 -0.228 0.000 0.976 361 R CB -0.382 29.816 30.300 -0.170 0.000 0.870 361 R HN 0.346 nan 8.270 nan 0.000 0.445 362 I N 0.796 120.901 120.570 -0.776 0.000 2.233 362 I HA -0.123 4.049 4.170 0.003 0.000 0.243 362 I C 1.495 177.387 176.117 -0.374 0.000 1.093 362 I CA 0.359 61.025 61.300 -1.056 0.000 1.380 362 I CB -0.392 36.859 38.000 -1.247 0.000 1.067 362 I HN 0.142 nan 8.210 nan 0.000 0.413 366 R N 1.574 122.149 120.500 0.125 0.000 2.547 366 R HA 0.434 4.776 4.340 0.003 0.000 0.280 366 R C 0.889 177.247 176.300 0.097 0.000 1.630 366 R CA -0.380 55.795 56.100 0.126 0.000 1.470 366 R CB 1.488 31.884 30.300 0.161 0.000 1.178 366 R HN -0.112 nan 8.270 nan 0.000 0.591 367 R N 1.555 122.109 120.500 0.091 0.000 2.091 367 R HA -0.227 4.115 4.340 0.003 0.000 0.238 367 R C 1.242 177.595 176.300 0.088 0.000 1.136 367 R CA 2.267 58.426 56.100 0.100 0.000 0.959 367 R CB 0.022 30.390 30.300 0.114 0.000 0.856 367 R HN 0.589 nan 8.270 nan 0.000 0.437 368 E N 0.733 120.980 120.200 0.078 0.000 2.181 368 E HA -0.294 4.058 4.350 0.003 0.000 0.225 368 E C 1.864 178.500 176.600 0.060 0.000 1.073 368 E CA 2.125 58.561 56.400 0.061 0.000 0.916 368 E CB -0.767 28.978 29.700 0.075 0.000 0.793 368 E HN 0.391 nan 8.360 nan 0.000 0.472 369 I N 0.058 120.685 120.570 0.095 0.000 2.202 369 I HA -0.198 3.974 4.170 0.003 0.000 0.242 369 I C 2.535 178.713 176.117 0.101 0.000 1.091 369 I CA 0.848 62.223 61.300 0.125 0.000 1.368 369 I CB -0.186 37.905 38.000 0.153 0.000 1.058 369 I HN 0.122 nan 8.210 nan 0.000 0.410 370 L N 0.972 122.240 121.223 0.075 0.000 2.093 370 L HA -0.164 4.177 4.340 0.003 0.000 0.208 370 L C 2.625 179.486 176.870 -0.015 0.000 1.085 370 L CA 1.666 56.555 54.840 0.081 0.000 0.755 370 L CB -0.647 41.480 42.059 0.113 0.000 0.904 370 L HN 0.063 nan 8.230 nan 0.000 0.435 371 R N -0.506 119.913 120.500 -0.134 0.000 2.070 371 R HA -0.181 4.160 4.340 0.003 0.000 0.233 371 R C 1.917 177.958 176.300 -0.432 0.000 1.137 371 R CA 1.991 57.727 56.100 -0.606 0.000 0.945 371 R CB -0.357 29.714 30.300 -0.380 0.000 0.845 371 R HN 0.399 nan 8.270 nan 0.000 0.430 372 D N 0.152 120.459 120.400 -0.156 0.000 2.116 372 D HA -0.239 4.403 4.640 0.003 0.000 0.193 372 D C 1.845 178.152 176.300 0.011 0.000 0.998 372 D CA 1.398 55.361 54.000 -0.062 0.000 0.836 372 D CB -0.317 40.487 40.800 0.005 0.000 0.951 372 D HN 0.392 nan 8.370 nan 0.000 0.449 373 Q N 0.089 119.940 119.800 0.084 0.000 1.967 373 Q HA -0.103 4.238 4.340 0.003 0.000 0.202 373 Q C 2.442 178.521 176.000 0.132 0.000 0.985 373 Q CA 0.988 56.915 55.803 0.206 0.000 0.839 373 Q CB -0.223 28.670 28.738 0.258 0.000 0.906 373 Q HN 0.237 nan 8.270 nan 0.000 0.423 374 L N 0.209 121.460 121.223 0.047 0.000 2.043 374 L HA -0.259 4.082 4.340 0.003 0.000 0.212 374 L C 2.779 179.663 176.870 0.022 0.000 1.075 374 L CA 1.534 56.413 54.840 0.065 0.000 0.752 374 L CB -0.486 41.690 42.059 0.194 0.000 0.891 374 L HN 0.269 nan 8.230 nan 0.000 0.432 375 R N -0.235 120.201 120.500 -0.108 0.000 2.080 375 R HA -0.176 4.166 4.340 0.003 0.000 0.236 375 R C 2.444 178.777 176.300 0.055 0.000 1.137 375 R CA 1.515 57.569 56.100 -0.077 0.000 0.943 375 R CB -0.557 29.648 30.300 -0.158 0.000 0.846 375 R HN 0.379 nan 8.270 nan 0.000 0.431 376 A N 0.915 123.820 122.820 0.143 0.000 1.940 376 A HA -0.172 4.149 4.320 0.003 0.000 0.219 376 A C 2.115 180.002 177.584 0.506 0.000 1.176 376 A CA 1.432 53.669 52.037 0.332 0.000 0.631 376 A CB -0.490 18.735 19.000 0.376 0.000 0.814 376 A HN 0.235 nan 8.150 nan 0.000 0.446 377 I N -0.938 119.847 120.570 0.359 0.000 2.406 377 I HA -0.171 4.001 4.170 0.003 0.000 0.249 377 I C 2.316 178.584 176.117 0.251 0.000 1.122 377 I CA 0.716 62.170 61.300 0.257 0.000 1.431 377 I CB -0.224 37.775 38.000 -0.003 0.000 1.087 377 I HN 0.256 nan 8.210 nan 0.000 0.424 378 L N 0.190 121.518 121.223 0.176 0.000 2.027 378 L HA -0.148 4.193 4.340 0.003 0.000 0.206 378 L C 2.729 179.761 176.870 0.271 0.000 1.074 378 L CA 1.393 56.325 54.840 0.154 0.000 0.745 378 L CB -0.522 41.500 42.059 -0.061 0.000 0.898 378 L HN 0.084 nan 8.230 nan 0.000 0.433 379 R N -0.146 120.491 120.500 0.228 0.000 2.117 379 R HA -0.189 4.152 4.340 0.003 0.000 0.243 379 R C 2.239 178.884 176.300 0.575 0.000 1.143 379 R CA 1.446 57.672 56.100 0.210 0.000 0.968 379 R CB -0.507 29.684 30.300 -0.182 0.000 0.863 379 R HN 0.388 nan 8.270 nan 0.000 0.444 380 A N 0.657 123.933 122.820 0.760 0.000 2.067 380 A HA -0.072 4.250 4.320 0.003 0.000 0.217 380 A C 1.959 179.879 177.584 0.561 0.000 1.156 380 A CA 1.131 53.665 52.037 0.828 0.000 0.683 380 A CB -0.199 19.170 19.000 0.616 0.000 0.808 380 A HN 0.375 nan 8.150 nan 0.000 0.455 381 S N -0.283 115.645 115.700 0.380 0.000 2.603 381 S HA 0.263 4.735 4.470 0.003 0.000 0.229 381 S C 1.570 176.259 174.600 0.149 0.000 0.972 381 S CA 0.759 59.110 58.200 0.252 0.000 0.935 381 S CB -0.317 63.019 63.200 0.227 0.000 0.769 381 S HN 0.704 nan 8.310 nan 0.000 0.536 382 A N 0.479 123.350 122.820 0.084 0.000 2.119 382 A HA 0.346 4.668 4.320 0.003 0.000 0.216 382 A C 1.091 178.312 177.584 -0.606 0.000 1.152 382 A CA 0.452 52.276 52.037 -0.355 0.000 0.708 382 A CB -0.511 18.104 19.000 -0.640 0.000 0.805 382 A HN 0.647 nan 8.150 nan 0.000 0.460 383 F N -1.297 118.741 119.950 0.147 0.000 2.735 383 F HA 0.502 5.030 4.527 0.003 0.000 0.308 383 F C 0.941 176.789 175.800 0.081 0.000 1.112 383 F CA 0.183 58.245 58.000 0.104 0.000 1.235 383 F CB 0.766 39.825 39.000 0.099 0.000 1.027 383 F HN 0.252 nan 8.300 nan 0.000 0.528 384 G N 0.129 109.051 108.800 0.202 0.000 2.523 384 G HA2 0.401 4.362 3.960 0.003 0.000 0.291 384 G HA3 0.401 4.362 3.960 0.003 0.000 0.291 384 G C -1.958 173.010 174.900 0.113 0.000 1.450 384 G CA -1.084 44.105 45.100 0.149 0.000 0.790 384 G HN -0.143 nan 8.290 nan 0.000 0.496 385 K N 0.714 121.165 120.400 0.085 0.000 2.273 385 K HA 0.613 4.935 4.320 0.003 0.000 0.287 385 K C -0.390 176.263 176.600 0.089 0.000 1.089 385 K CA -0.239 56.092 56.287 0.073 0.000 0.909 385 K CB 0.008 32.533 32.500 0.043 0.000 1.123 385 K HN 0.341 nan 8.250 nan 0.000 0.473 386 L N 4.846 126.135 121.223 0.111 0.000 2.346 386 L HA 0.599 4.941 4.340 0.003 0.000 0.274 386 L C 0.171 177.112 176.870 0.119 0.000 1.007 386 L CA -1.080 53.831 54.840 0.118 0.000 0.818 386 L CB 2.014 44.158 42.059 0.143 0.000 1.284 386 L HN 0.549 nan 8.230 nan 0.000 0.424 387 R N 2.470 123.041 120.500 0.118 0.000 2.778 387 R HA 0.713 5.054 4.340 0.003 0.000 0.277 387 R C -0.760 175.621 176.300 0.134 0.000 0.977 387 R CA -0.826 55.379 56.100 0.175 0.000 0.950 387 R CB 2.437 32.857 30.300 0.201 0.000 1.165 387 R HN 0.459 nan 8.270 nan 0.000 0.474 394 I N 1.587 122.106 120.570 -0.085 0.000 4.624 394 I HA 0.316 4.488 4.170 0.003 0.000 0.327 394 I C 0.389 176.459 176.117 -0.077 0.000 1.295 394 I CA 0.110 61.355 61.300 -0.091 0.000 1.267 394 I CB 1.239 39.176 38.000 -0.105 0.000 1.249 394 I HN 0.453 nan 8.210 nan 0.000 0.440 395 S N -0.136 115.519 115.700 -0.074 0.000 2.595 395 S HA 0.543 5.015 4.470 0.003 0.000 0.281 395 S C 0.435 174.996 174.600 -0.066 0.000 1.117 395 S CA -0.495 57.664 58.200 -0.068 0.000 0.873 395 S CB 2.239 65.395 63.200 -0.073 0.000 1.108 395 S HN -0.084 nan 8.310 nan 0.000 0.477 396 V N 1.531 121.408 119.914 -0.062 0.000 2.358 396 V HA -0.111 4.010 4.120 0.003 0.000 0.246 396 V C 2.476 178.524 176.094 -0.077 0.000 1.047 396 V CA 2.244 64.509 62.300 -0.058 0.000 1.035 396 V CB -1.266 30.513 31.823 -0.074 0.000 0.658 396 V HN 0.938 nan 8.190 nan 0.000 0.452 397 E N 0.415 120.565 120.200 -0.083 0.000 2.065 397 E HA -0.282 4.069 4.350 0.003 0.000 0.201 397 E C 2.163 178.702 176.600 -0.101 0.000 1.016 397 E CA 2.057 58.406 56.400 -0.085 0.000 0.818 397 E CB -0.284 29.370 29.700 -0.077 0.000 0.749 397 E HN 0.678 nan 8.360 nan 0.000 0.453 398 E N -0.121 120.013 120.200 -0.109 0.000 2.038 398 E HA -0.188 4.164 4.350 0.003 0.000 0.195 398 E C 2.187 178.670 176.600 -0.195 0.000 1.000 398 E CA 1.377 57.690 56.400 -0.145 0.000 0.803 398 E CB -0.139 29.476 29.700 -0.143 0.000 0.750 398 E HN 0.048 nan 8.360 nan 0.000 0.448 399 V N 1.554 121.369 119.914 -0.164 0.000 2.282 399 V HA -0.321 3.801 4.120 0.003 0.000 0.249 399 V C 2.315 178.310 176.094 -0.165 0.000 1.057 399 V CA 1.876 64.071 62.300 -0.175 0.000 1.032 399 V CB -0.523 31.253 31.823 -0.078 0.000 0.645 399 V HN 0.262 nan 8.190 nan 0.000 0.447 400 R N -0.012 120.417 120.500 -0.119 0.000 2.091 400 R HA -0.148 4.193 4.340 0.003 0.000 0.238 400 R C 2.389 178.616 176.300 -0.122 0.000 1.136 400 R CA 1.605 57.645 56.100 -0.100 0.000 0.959 400 R CB -0.848 29.404 30.300 -0.080 0.000 0.856 400 R HN 0.567 nan 8.270 nan 0.000 0.437 401 A N 1.552 124.287 122.820 -0.141 0.000 1.873 401 A HA -0.107 4.215 4.320 0.003 0.000 0.215 401 A C 2.368 179.842 177.584 -0.184 0.000 1.186 401 A CA 1.055 53.006 52.037 -0.143 0.000 0.616 401 A CB -0.604 18.318 19.000 -0.130 0.000 0.823 401 A HN 0.164 nan 8.150 nan 0.000 0.442 402 L N -0.773 120.286 121.223 -0.274 0.000 2.079 402 L HA -0.218 4.124 4.340 0.003 0.000 0.210 402 L C 2.807 179.549 176.870 -0.213 0.000 1.081 402 L CA 1.218 55.835 54.840 -0.372 0.000 0.752 402 L CB -0.513 41.009 42.059 -0.895 0.000 0.896 402 L HN 0.276 nan 8.230 nan 0.000 0.433 403 R N 0.368 120.775 120.500 -0.155 0.000 2.096 403 R HA -0.129 4.212 4.340 0.003 0.000 0.235 403 R C 2.214 178.454 176.300 -0.100 0.000 1.127 403 R CA 1.137 57.195 56.100 -0.070 0.000 0.968 403 R CB -0.414 29.859 30.300 -0.045 0.000 0.861 403 R HN 0.428 nan 8.270 nan 0.000 0.440 404 K N 0.531 120.854 120.400 -0.128 0.000 2.032 404 K HA -0.172 4.149 4.320 0.003 0.000 0.209 404 K C 2.007 178.466 176.600 -0.235 0.000 1.048 404 K CA 1.304 57.504 56.287 -0.146 0.000 0.927 404 K CB -0.009 32.415 32.500 -0.127 0.000 0.712 404 K HN -0.046 nan 8.250 nan 0.000 0.441 405 E N 0.978 121.003 120.200 -0.292 0.000 2.058 405 E HA -0.162 4.190 4.350 0.003 0.000 0.194 405 E C 1.903 178.064 176.600 -0.731 0.000 0.997 405 E CA 1.060 57.117 56.400 -0.572 0.000 0.801 405 E CB -0.283 29.235 29.700 -0.303 0.000 0.746 405 E HN 0.276 nan 8.360 nan 0.000 0.450 406 I N 1.082 121.501 120.570 -0.252 0.000 2.118 406 I HA -0.299 3.873 4.170 0.003 0.000 0.241 406 I C 2.156 178.184 176.117 -0.149 0.000 1.070 406 I CA 1.305 62.560 61.300 -0.076 0.000 1.327 406 I CB -0.203 37.833 38.000 0.059 0.000 1.034 406 I HN 0.081 nan 8.210 nan 0.000 0.405 407 E N 0.684 120.798 120.200 -0.143 0.000 2.085 407 E HA -0.202 4.149 4.350 0.003 0.000 0.194 407 E C 2.191 178.705 176.600 -0.143 0.000 0.994 407 E CA 1.311 57.647 56.400 -0.106 0.000 0.801 407 E CB -0.462 29.196 29.700 -0.069 0.000 0.743 407 E HN 0.511 nan 8.360 nan 0.000 0.453 408 I N 0.548 120.968 120.570 -0.250 0.000 2.118 408 I HA -0.332 3.839 4.170 0.003 0.000 0.241 408 I C 2.264 178.292 176.117 -0.147 0.000 1.070 408 I CA 1.378 62.532 61.300 -0.243 0.000 1.327 408 I CB -0.347 37.452 38.000 -0.334 0.000 1.034 408 I HN 0.084 nan 8.210 nan 0.000 0.405 409 Y N 0.904 121.171 120.300 -0.056 0.000 2.181 409 Y HA -0.220 4.332 4.550 0.003 0.000 0.288 409 Y C 2.447 178.249 175.900 -0.163 0.000 1.146 409 Y CA 0.814 58.864 58.100 -0.084 0.000 1.164 409 Y CB -1.129 37.284 38.460 -0.077 0.000 0.982 409 Y HN 0.096 nan 8.280 nan 0.000 0.515 410 K N -0.367 119.964 120.400 -0.116 0.000 2.074 410 K HA -0.234 4.088 4.320 0.003 0.000 0.209 410 K C 2.181 178.756 176.600 -0.043 0.000 1.048 410 K CA 1.495 57.582 56.287 -0.333 0.000 0.926 410 K CB -0.142 32.204 32.500 -0.256 0.000 0.713 410 K HN 0.235 nan 8.250 nan 0.000 0.444 411 Q N 0.974 120.785 119.800 0.018 0.000 2.046 411 Q HA -0.147 4.195 4.340 0.003 0.000 0.200 411 Q C 1.847 177.894 176.000 0.078 0.000 0.975 411 Q CA 1.485 57.329 55.803 0.069 0.000 0.836 411 Q CB -0.042 28.720 28.738 0.039 0.000 0.896 411 Q HN 0.395 nan 8.270 nan 0.000 0.428 412 E N 0.286 120.527 120.200 0.068 0.000 2.070 412 E HA -0.191 4.161 4.350 0.003 0.000 0.197 412 E C 2.217 178.865 176.600 0.079 0.000 1.004 412 E CA 1.059 57.504 56.400 0.075 0.000 0.805 412 E CB -0.211 29.548 29.700 0.098 0.000 0.744 412 E HN 0.275 nan 8.360 nan 0.000 0.451 413 L N 0.490 121.761 121.223 0.079 0.000 1.989 413 L HA -0.227 4.115 4.340 0.003 0.000 0.211 413 L C 2.687 179.684 176.870 0.211 0.000 1.071 413 L CA 1.414 56.334 54.840 0.133 0.000 0.749 413 L CB -0.534 41.594 42.059 0.116 0.000 0.890 413 L HN 0.102 nan 8.230 nan 0.000 0.431 414 R N 0.132 120.798 120.500 0.278 0.000 2.094 414 R HA -0.188 4.153 4.340 0.003 0.000 0.239 414 R C 1.923 178.289 176.300 0.110 0.000 1.137 414 R CA 1.827 58.050 56.100 0.204 0.000 0.943 414 R CB -0.525 29.892 30.300 0.194 0.000 0.850 414 R HN 0.389 nan 8.270 nan 0.000 0.433 415 D N 0.534 120.990 120.400 0.092 0.000 2.228 415 D HA -0.158 4.483 4.640 0.003 0.000 0.203 415 D C 0.705 177.036 176.300 0.052 0.000 0.988 415 D CA 1.322 55.359 54.000 0.061 0.000 0.864 415 D CB -0.066 40.766 40.800 0.054 0.000 0.928 415 D HN 0.456 nan 8.370 nan 0.000 0.469 416 E N -0.792 119.444 120.200 0.059 0.000 2.499 416 E HA 0.336 4.688 4.350 0.003 0.000 0.199 416 E C 0.935 177.558 176.600 0.040 0.000 1.016 416 E CA 0.025 56.450 56.400 0.042 0.000 0.933 416 E CB 0.685 30.405 29.700 0.034 0.000 1.050 416 E HN 0.117 nan 8.360 nan 0.000 0.462 417 G N 2.340 111.168 108.800 0.046 0.000 2.283 417 G HA2 -0.354 3.608 3.960 0.003 0.000 0.280 417 G HA3 -0.354 3.608 3.960 0.003 0.000 0.280 417 G C -0.143 174.780 174.900 0.037 0.000 1.029 417 G CA 0.435 45.556 45.100 0.035 0.000 0.840 417 G HN 0.167 nan 8.290 nan 0.000 0.505 418 K N 0.254 120.692 120.400 0.064 0.000 2.265 418 K HA 0.649 4.970 4.320 0.003 0.000 0.267 418 K C 0.564 177.237 176.600 0.123 0.000 0.994 418 K CA -0.031 56.296 56.287 0.067 0.000 0.860 418 K CB 1.674 34.200 32.500 0.044 0.000 1.099 418 K HN 0.408 nan 8.250 nan 0.000 0.448 419 A N 3.547 126.398 122.820 0.052 0.000 2.340 419 A HA 0.641 4.962 4.320 0.003 0.000 0.268 419 A C -0.493 177.159 177.584 0.113 0.000 1.100 419 A CA -0.240 51.782 52.037 -0.025 0.000 0.803 419 A CB -0.152 18.777 19.000 -0.119 0.000 1.043 419 A HN 0.689 nan 8.150 nan 0.000 0.488 420 F N -0.667 119.273 119.950 -0.017 0.000 2.668 420 F HA 0.548 5.077 4.527 0.003 0.000 0.309 420 F C -0.794 175.011 175.800 0.008 0.000 1.117 420 F CA -1.610 56.398 58.000 0.013 0.000 0.951 420 F CB 1.095 40.125 39.000 0.050 0.000 1.323 420 F HN 0.416 nan 8.300 nan 0.000 0.451 421 D N 2.121 122.633 120.400 0.187 0.000 2.348 421 D HA 0.086 4.728 4.640 0.003 0.000 0.259 421 D C 0.966 177.360 176.300 0.156 0.000 1.296 421 D CA 0.335 54.383 54.000 0.080 0.000 0.931 421 D CB 0.696 41.562 40.800 0.110 0.000 1.067 421 D HN 0.580 nan 8.370 nan 0.000 0.503 422 E N 1.746 121.924 120.200 -0.036 0.000 2.219 422 E HA -0.168 4.183 4.350 0.003 0.000 0.198 422 E C 1.366 178.047 176.600 0.136 0.000 0.998 422 E CA 0.985 57.428 56.400 0.071 0.000 0.818 422 E CB -0.100 29.563 29.700 -0.061 0.000 0.741 422 E HN 0.566 nan 8.360 nan 0.000 0.477 423 S N 0.378 116.134 115.700 0.093 0.000 2.671 423 S HA 0.073 4.544 4.470 0.003 0.000 0.220 423 S C 0.849 175.523 174.600 0.123 0.000 0.951 423 S CA -0.438 57.819 58.200 0.094 0.000 0.932 423 S CB -0.614 62.624 63.200 0.063 0.000 0.777 423 S HN 0.171 nan 8.310 nan 0.000 0.508 424 I N 2.346 123.010 120.570 0.157 0.000 2.752 424 I HA 0.033 4.205 4.170 0.003 0.000 0.289 424 I C 0.054 176.267 176.117 0.160 0.000 1.197 424 I CA 0.176 61.573 61.300 0.161 0.000 1.432 424 I CB 0.524 38.632 38.000 0.181 0.000 1.359 424 I HN 0.293 nan 8.210 nan 0.000 0.571 425 E N 7.229 127.545 120.200 0.195 0.000 2.283 425 E HA 0.419 4.771 4.350 0.003 0.000 0.278 425 E C -0.950 175.812 176.600 0.269 0.000 1.027 425 E CA -0.400 56.156 56.400 0.260 0.000 0.843 425 E CB 1.514 31.437 29.700 0.371 0.000 1.062 425 E HN 0.472 nan 8.360 nan 0.000 0.401 426 I N 2.233 122.873 120.570 0.117 0.000 2.389 426 I HA 0.430 4.602 4.170 0.003 0.000 0.288 426 I C 0.363 176.217 176.117 -0.439 0.000 0.999 426 I CA -0.193 61.065 61.300 -0.070 0.000 1.129 426 I CB 1.859 39.864 38.000 0.009 0.000 1.288 426 I HN 0.500 nan 8.210 nan 0.000 0.444 427 G N 4.307 112.561 108.800 -0.910 0.000 2.714 427 G HA2 0.788 4.749 3.960 0.003 0.000 0.292 427 G HA3 0.788 4.749 3.960 0.003 0.000 0.292 427 G C -1.643 172.844 174.900 -0.690 0.000 1.308 427 G CA -0.535 43.544 45.100 -1.701 0.000 0.964 427 G HN 0.379 nan 8.290 nan 0.000 0.484 431 E N 1.311 121.472 120.200 -0.065 0.000 3.029 431 E HA 0.392 4.743 4.350 0.003 0.000 0.196 431 E C -0.143 176.497 176.600 0.067 0.000 0.973 431 E CA -0.321 56.079 56.400 0.000 0.000 1.242 431 E CB 1.684 31.404 29.700 0.034 0.000 1.056 431 E HN 0.432 nan 8.360 nan 0.000 0.469 432 T N 1.408 115.962 114.554 -0.001 0.000 2.952 432 T HA 0.287 4.638 4.350 0.003 0.000 0.305 432 T C -2.393 172.280 174.700 -0.044 0.000 1.064 432 T CA -1.852 60.245 62.100 -0.004 0.000 1.008 432 T CB 1.958 70.778 68.868 -0.080 0.000 1.078 432 T HN -0.203 nan 8.240 nan 0.000 0.459 433 P HA 0.004 nan 4.420 nan 0.000 0.220 433 P C 1.185 178.447 177.300 -0.064 0.000 1.148 433 P CA 0.658 63.733 63.100 -0.042 0.000 0.803 433 P CB 0.162 31.849 31.700 -0.022 0.000 0.782 434 A N 0.618 123.392 122.820 -0.077 0.000 1.845 434 A HA -0.115 4.207 4.320 0.003 0.000 0.215 434 A C 2.398 179.932 177.584 -0.082 0.000 1.195 434 A CA 2.306 54.297 52.037 -0.075 0.000 0.616 434 A CB -1.676 17.273 19.000 -0.085 0.000 0.832 434 A HN 0.188 nan 8.150 nan 0.000 0.443 435 A N -0.201 122.556 122.820 -0.105 0.000 1.917 435 A HA 0.059 4.381 4.320 0.003 0.000 0.219 435 A C 2.523 179.996 177.584 -0.184 0.000 1.182 435 A CA 2.542 54.494 52.037 -0.142 0.000 0.633 435 A CB -1.150 17.747 19.000 -0.171 0.000 0.819 435 A HN 1.203 nan 8.150 nan 0.000 0.448 436 A N -1.060 121.658 122.820 -0.169 0.000 1.908 436 A HA -0.122 4.200 4.320 0.003 0.000 0.218 436 A C 2.264 179.782 177.584 -0.109 0.000 1.181 436 A CA 2.337 54.277 52.037 -0.161 0.000 0.627 436 A CB -1.329 17.597 19.000 -0.123 0.000 0.818 436 A HN 0.457 nan 8.150 nan 0.000 0.445 437 T N -0.871 113.637 114.554 -0.076 0.000 2.962 437 T HA -0.018 4.333 4.350 0.003 0.000 0.270 437 T C 0.951 175.634 174.700 -0.028 0.000 1.088 437 T CA 1.187 63.258 62.100 -0.048 0.000 1.127 437 T CB -0.108 68.739 68.868 -0.035 0.000 0.883 437 T HN 0.234 nan 8.240 nan 0.000 0.493 438 I N 0.536 121.093 120.570 -0.022 0.000 3.833 438 I HA 0.461 4.633 4.170 0.003 0.000 0.328 438 I C 1.688 177.827 176.117 0.036 0.000 1.554 438 I CA -1.021 60.313 61.300 0.058 0.000 1.116 438 I CB -0.420 37.617 38.000 0.061 0.000 1.182 438 I HN 0.046 nan 8.210 nan 0.000 0.459 439 A N 0.749 123.549 122.820 -0.033 0.000 1.898 439 A HA -0.163 4.159 4.320 0.003 0.000 0.216 439 A C 2.245 179.891 177.584 0.104 0.000 1.181 439 A CA 1.289 53.316 52.037 -0.017 0.000 0.620 439 A CB -0.215 18.722 19.000 -0.105 0.000 0.819 439 A HN 0.302 nan 8.150 nan 0.000 0.442 440 R N 0.259 120.746 120.500 -0.022 0.000 2.096 440 R HA -0.137 4.205 4.340 0.003 0.000 0.240 440 R C 1.936 178.194 176.300 -0.070 0.000 1.139 440 R CA 1.919 57.967 56.100 -0.087 0.000 0.952 440 R CB -1.420 28.725 30.300 -0.258 0.000 0.854 440 R HN 0.683 nan 8.270 nan 0.000 0.436 441 H N 0.431 119.526 119.070 0.042 0.000 2.299 441 H HA 0.052 4.609 4.556 0.002 0.000 0.302 441 H C 2.187 177.544 175.328 0.048 0.000 1.078 441 H CA 1.513 57.578 56.048 0.028 0.000 1.323 441 H CB -0.395 29.371 29.762 0.008 0.000 1.381 441 H HN 0.106 nan 8.280 nan 0.000 0.498 442 L N 0.332 121.689 121.223 0.223 0.000 2.083 442 L HA -0.129 4.212 4.340 0.003 0.000 0.209 442 L C 2.783 179.774 176.870 0.201 0.000 1.083 442 L CA 0.893 55.860 54.840 0.212 0.000 0.752 442 L CB -0.510 41.691 42.059 0.237 0.000 0.899 442 L HN 0.200 nan 8.230 nan 0.000 0.433 443 A N -0.393 122.565 122.820 0.229 0.000 2.131 443 A HA -0.207 4.114 4.320 0.003 0.000 0.220 443 A C 2.268 179.790 177.584 -0.103 0.000 1.158 443 A CA 1.460 53.439 52.037 -0.097 0.000 0.665 443 A CB -0.339 18.619 19.000 -0.069 0.000 0.795 443 A HN 0.333 nan 8.150 nan 0.000 0.460 444 K N -0.819 119.577 120.400 -0.006 0.000 2.365 444 K HA -0.008 4.313 4.320 0.003 0.000 0.197 444 K C 1.024 177.618 176.600 -0.011 0.000 1.042 444 K CA 0.846 57.132 56.287 -0.002 0.000 0.987 444 K CB 0.154 32.679 32.500 0.042 0.000 0.779 444 K HN 0.471 nan 8.250 nan 0.000 0.484 445 E N 0.087 120.280 120.200 -0.012 0.000 2.447 445 E HA 0.010 4.361 4.350 0.003 0.000 0.204 445 E C 0.772 177.346 176.600 -0.043 0.000 0.977 445 E CA 0.287 56.678 56.400 -0.015 0.000 0.950 445 E CB 0.909 30.610 29.700 0.002 0.000 0.975 445 E HN 0.086 nan 8.360 nan 0.000 0.496 446 V N -1.594 118.263 119.914 -0.095 0.000 3.158 446 V HA 0.419 4.541 4.120 0.003 0.000 0.315 446 V C 0.372 176.323 176.094 -0.237 0.000 1.148 446 V CA -0.762 61.436 62.300 -0.171 0.000 1.042 446 V CB 2.015 33.710 31.823 -0.214 0.000 1.101 446 V HN -0.287 nan 8.190 nan 0.000 0.448 447 D N 0.177 120.411 120.400 -0.278 0.000 2.271 447 D HA 0.234 4.875 4.640 0.003 0.000 0.206 447 D C 0.123 176.264 176.300 -0.265 0.000 0.967 447 D CA 1.796 55.712 54.000 -0.140 0.000 0.867 447 D CB 0.393 41.260 40.800 0.112 0.000 0.960 447 D HN 0.663 nan 8.370 nan 0.000 0.509 448 F N -1.858 117.739 119.950 -0.588 0.000 2.773 448 F HA 0.564 5.092 4.527 0.003 0.000 0.314 448 F C -1.609 173.814 175.800 -0.629 0.000 1.160 448 F CA -1.593 55.810 58.000 -0.996 0.000 0.920 448 F CB 0.644 38.642 39.000 -1.669 0.000 1.323 448 F HN -0.411 nan 8.300 nan 0.000 0.457 449 F N 0.796 120.566 119.950 -0.300 0.000 2.538 449 F HA 0.776 5.304 4.527 0.003 0.000 0.325 449 F C 0.001 175.798 175.800 -0.004 0.000 1.066 449 F CA -1.623 56.282 58.000 -0.160 0.000 0.946 449 F CB 2.015 40.932 39.000 -0.139 0.000 1.199 449 F HN 0.635 nan 8.300 nan 0.000 0.473 450 S N 2.120 117.969 115.700 0.249 0.000 2.571 450 S HA 0.682 5.154 4.470 0.003 0.000 0.284 450 S C -0.878 173.764 174.600 0.070 0.000 1.128 450 S CA -0.532 57.774 58.200 0.176 0.000 0.970 450 S CB 0.630 63.950 63.200 0.200 0.000 1.039 450 S HN 0.429 nan 8.310 nan 0.000 0.485 451 I N 3.589 124.179 120.570 0.033 0.000 2.371 451 I HA 0.345 4.516 4.170 0.003 0.000 0.290 451 I C 1.076 177.191 176.117 -0.004 0.000 1.028 451 I CA -0.363 60.922 61.300 -0.024 0.000 1.345 451 I CB 1.118 39.089 38.000 -0.049 0.000 1.407 451 I HN 0.738 nan 8.210 nan 0.000 0.501 452 G N 3.437 112.231 108.800 -0.009 0.000 2.741 452 G HA2 0.273 4.235 3.960 0.003 0.000 0.336 452 G HA3 0.273 4.235 3.960 0.003 0.000 0.336 452 G C 0.928 175.821 174.900 -0.012 0.000 1.022 452 G CA -0.378 44.726 45.100 0.007 0.000 1.193 452 G HN 0.767 nan 8.290 nan 0.000 0.455 453 T N 0.164 114.711 114.554 -0.011 0.000 3.035 453 T HA -0.123 4.229 4.350 0.003 0.000 0.268 453 T C 1.997 176.683 174.700 -0.024 0.000 1.109 453 T CA 0.604 62.684 62.100 -0.034 0.000 1.119 453 T CB 0.046 68.898 68.868 -0.027 0.000 0.900 453 T HN 0.304 nan 8.240 nan 0.000 0.503 454 N N 2.314 121.025 118.700 0.018 0.000 2.039 454 N HA -0.099 4.643 4.740 0.003 0.000 0.193 454 N C 1.591 177.060 175.510 -0.068 0.000 1.044 454 N CA 1.614 54.696 53.050 0.054 0.000 0.847 454 N CB -0.503 38.008 38.487 0.040 0.000 1.030 454 N HN 0.434 nan 8.380 nan 0.000 0.422 455 D N 0.715 121.034 120.400 -0.136 0.000 2.103 455 D HA -0.072 4.570 4.640 0.003 0.000 0.199 455 D C 2.131 178.295 176.300 -0.227 0.000 0.978 455 D CA 0.293 54.107 54.000 -0.310 0.000 0.829 455 D CB -0.344 40.406 40.800 -0.085 0.000 0.981 455 D HN 0.040 nan 8.370 nan 0.000 0.464 456 L N 1.199 122.385 121.223 -0.062 0.000 2.081 456 L HA -0.181 4.161 4.340 0.003 0.000 0.212 456 L C 2.183 178.988 176.870 -0.109 0.000 1.080 456 L CA 1.746 56.566 54.840 -0.032 0.000 0.754 456 L CB -0.876 41.151 42.059 -0.052 0.000 0.893 456 L HN -0.048 nan 8.230 nan 0.000 0.433 457 T N -1.221 113.214 114.554 -0.199 0.000 2.770 457 T HA -0.227 4.124 4.350 0.003 0.000 0.263 457 T C 1.720 176.233 174.700 -0.312 0.000 1.039 457 T CA 1.476 63.375 62.100 -0.335 0.000 1.142 457 T CB -0.150 68.351 68.868 -0.611 0.000 0.868 457 T HN 0.518 nan 8.240 nan 0.000 0.435 458 Q N -0.448 119.179 119.800 -0.288 0.000 2.112 458 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 458 Q C 1.843 177.676 176.000 -0.280 0.000 0.987 458 Q CA 1.800 57.413 55.803 -0.317 0.000 0.858 458 Q CB -0.195 28.113 28.738 -0.717 0.000 0.905 458 Q HN 0.583 nan 8.270 nan 0.000 0.420 459 Y N -0.138 120.098 120.300 -0.106 0.000 2.269 459 Y HA -0.004 4.547 4.550 0.002 0.000 0.294 459 Y C 2.578 178.432 175.900 -0.077 0.000 1.120 459 Y CA 1.317 59.367 58.100 -0.084 0.000 1.159 459 Y CB -0.707 37.705 38.460 -0.080 0.000 1.024 459 Y HN 0.104 nan 8.280 nan 0.000 0.532 460 T N 0.732 115.316 114.554 0.051 0.000 2.652 460 T HA -0.167 4.185 4.350 0.003 0.000 0.267 460 T C 1.841 176.523 174.700 -0.031 0.000 1.039 460 T CA 1.532 63.625 62.100 -0.011 0.000 1.153 460 T CB -0.549 68.284 68.868 -0.058 0.000 0.863 460 T HN 0.211 nan 8.240 nan 0.000 0.428 461 L N 0.391 121.572 121.223 -0.069 0.000 2.591 461 L HA 0.353 4.695 4.340 0.003 0.000 0.228 461 L C 1.553 178.400 176.870 -0.039 0.000 1.133 461 L CA 0.169 54.963 54.840 -0.076 0.000 0.880 461 L CB -0.584 41.393 42.059 -0.137 0.000 1.033 461 L HN 0.324 nan 8.230 nan 0.000 0.450 462 A N 0.645 123.460 122.820 -0.009 0.000 2.783 462 A HA -0.189 4.133 4.320 0.003 0.000 0.292 462 A C 0.202 177.792 177.584 0.010 0.000 1.495 462 A CA 0.958 53.009 52.037 0.024 0.000 0.787 462 A CB -2.101 16.916 19.000 0.028 0.000 1.017 462 A HN 0.290 nan 8.150 nan 0.000 0.516 463 V N -0.233 119.677 119.914 -0.007 0.000 2.448 463 V HA 0.651 4.773 4.120 0.003 0.000 0.295 463 V C -0.108 175.999 176.094 0.022 0.000 1.025 463 V CA -0.287 62.028 62.300 0.024 0.000 0.859 463 V CB 1.746 33.596 31.823 0.045 0.000 0.988 463 V HN 0.614 nan 8.190 nan 0.000 0.431 464 D N 5.151 125.558 120.400 0.012 0.000 2.401 464 D HA 0.117 4.759 4.640 0.003 0.000 0.254 464 D C 1.412 177.674 176.300 -0.064 0.000 1.192 464 D CA 0.061 54.058 54.000 -0.005 0.000 0.885 464 D CB 1.197 42.053 40.800 0.093 0.000 1.147 464 D HN 0.755 nan 8.370 nan 0.000 0.478 465 R N 2.314 122.697 120.500 -0.195 0.000 2.328 465 R HA 0.046 4.388 4.340 0.003 0.000 0.207 465 R C 1.402 177.579 176.300 -0.203 0.000 1.056 465 R CA 0.871 56.746 56.100 -0.374 0.000 1.016 465 R CB -0.054 29.961 30.300 -0.476 0.000 0.872 465 R HN 0.337 nan 8.270 nan 0.000 0.471 466 G N 0.545 109.348 108.800 0.005 0.000 3.277 466 G HA2 -0.063 3.898 3.960 0.003 0.000 0.243 466 G HA3 -0.063 3.898 3.960 0.003 0.000 0.243 466 G C -0.389 174.522 174.900 0.018 0.000 1.107 466 G CA -0.494 44.629 45.100 0.038 0.000 0.771 466 G HN 0.186 nan 8.290 nan 0.000 0.544 467 N N 1.447 120.145 118.700 -0.002 0.000 2.609 467 N HA 0.158 4.899 4.740 0.003 0.000 0.234 467 N C -0.778 174.736 175.510 0.006 0.000 1.001 467 N CA -0.399 52.660 53.050 0.016 0.000 0.926 467 N CB 1.280 39.785 38.487 0.029 0.000 1.130 467 N HN 0.073 nan 8.380 nan 0.000 0.510 471 S N 0.843 116.565 115.700 0.037 0.000 2.447 471 S HA -0.189 4.283 4.470 0.003 0.000 0.233 471 S C 1.970 176.593 174.600 0.038 0.000 1.006 471 S CA 1.484 59.700 58.200 0.027 0.000 0.957 471 S CB -1.033 62.186 63.200 0.033 0.000 0.773 471 S HN 0.798 nan 8.310 nan 0.000 0.507 472 H N 1.561 120.665 119.070 0.056 0.000 2.491 472 H HA 0.159 4.717 4.556 0.002 0.000 0.290 472 H C 1.766 177.128 175.328 0.056 0.000 1.050 472 H CA 0.953 57.032 56.048 0.050 0.000 1.309 472 H CB -0.592 29.188 29.762 0.030 0.000 1.392 472 H HN 0.423 nan 8.280 nan 0.000 0.554 473 L N -0.172 120.706 121.223 -0.574 0.000 2.418 473 L HA -0.017 4.324 4.340 0.003 0.000 0.218 473 L C 0.632 177.441 176.870 -0.101 0.000 1.125 473 L CA -0.015 54.643 54.840 -0.303 0.000 0.835 473 L CB -0.350 41.522 42.059 -0.313 0.000 0.953 473 L HN 0.114 nan 8.230 nan 0.000 0.454 474 Y N 2.306 122.512 120.300 -0.157 0.000 2.680 474 Y HA 0.034 4.585 4.550 0.002 0.000 0.356 474 Y C 0.256 176.113 175.900 -0.072 0.000 1.122 474 Y CA 0.184 58.220 58.100 -0.106 0.000 1.509 474 Y CB -0.047 38.358 38.460 -0.092 0.000 1.245 474 Y HN 0.027 nan 8.280 nan 0.000 0.513 475 Q N 8.495 128.104 119.800 -0.318 0.000 2.616 475 Q HA 0.361 4.702 4.340 0.003 0.000 0.250 475 Q C -2.664 173.169 176.000 -0.278 0.000 0.991 475 Q CA -2.415 53.268 55.803 -0.201 0.000 0.707 475 Q CB 1.489 30.168 28.738 -0.100 0.000 1.247 475 Q HN 0.452 nan 8.270 nan 0.000 0.491 479 P HA -0.149 nan 4.420 nan 0.000 0.217 479 P C 1.444 178.717 177.300 -0.045 0.000 1.148 479 P CA 2.029 65.106 63.100 -0.038 0.000 0.834 479 P CB -0.214 31.468 31.700 -0.030 0.000 0.783 480 S N -0.491 115.177 115.700 -0.053 0.000 2.354 480 S HA -0.125 4.346 4.470 0.003 0.000 0.219 480 S C 2.060 176.621 174.600 -0.065 0.000 1.035 480 S CA 1.628 59.794 58.200 -0.056 0.000 1.037 480 S CB -1.555 61.607 63.200 -0.064 0.000 0.956 480 S HN -0.016 nan 8.310 nan 0.000 0.428 481 V N 1.990 121.855 119.914 -0.082 0.000 2.548 481 V HA -0.009 4.112 4.120 0.003 0.000 0.249 481 V C 2.233 178.282 176.094 -0.075 0.000 1.055 481 V CA 1.179 63.425 62.300 -0.091 0.000 1.065 481 V CB -0.823 30.924 31.823 -0.128 0.000 0.681 481 V HN 0.358 nan 8.190 nan 0.000 0.462 482 L N -0.038 121.146 121.223 -0.065 0.000 2.156 482 L HA -0.085 4.256 4.340 0.003 0.000 0.208 482 L C 2.399 179.241 176.870 -0.046 0.000 1.095 482 L CA 1.167 55.975 54.840 -0.052 0.000 0.770 482 L CB -0.591 41.442 42.059 -0.044 0.000 0.914 482 L HN 0.397 nan 8.230 nan 0.000 0.439 483 N N 0.144 118.817 118.700 -0.045 0.000 2.188 483 N HA -0.125 4.617 4.740 0.003 0.000 0.184 483 N C 1.966 177.449 175.510 -0.046 0.000 1.018 483 N CA 1.145 54.171 53.050 -0.040 0.000 0.858 483 N CB -0.059 38.407 38.487 -0.035 0.000 0.989 483 N HN 0.323 nan 8.380 nan 0.000 0.426 484 L N 1.242 122.432 121.223 -0.054 0.000 2.012 484 L HA -0.163 4.179 4.340 0.003 0.000 0.210 484 L C 2.359 179.186 176.870 -0.071 0.000 1.073 484 L CA 1.000 55.802 54.840 -0.063 0.000 0.748 484 L CB -0.526 41.492 42.059 -0.069 0.000 0.891 484 L HN 0.111 nan 8.230 nan 0.000 0.431 485 I N -0.043 120.486 120.570 -0.068 0.000 2.087 485 I HA -0.371 3.801 4.170 0.003 0.000 0.240 485 I C 2.732 178.817 176.117 -0.052 0.000 1.054 485 I CA 1.387 62.648 61.300 -0.066 0.000 1.311 485 I CB -0.332 37.632 38.000 -0.059 0.000 1.024 485 I HN 0.210 nan 8.210 nan 0.000 0.402 486 K N 0.990 121.366 120.400 -0.039 0.000 2.059 486 K HA -0.267 4.054 4.320 0.003 0.000 0.212 486 K C 2.087 178.668 176.600 -0.031 0.000 1.050 486 K CA 1.793 58.065 56.287 -0.026 0.000 0.927 486 K CB -0.438 32.051 32.500 -0.019 0.000 0.714 486 K HN 0.328 nan 8.250 nan 0.000 0.447 487 Q N -0.568 119.209 119.800 -0.039 0.000 2.030 487 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 487 Q C 2.010 177.985 176.000 -0.041 0.000 0.986 487 Q CA 2.024 57.803 55.803 -0.039 0.000 0.843 487 Q CB -0.108 28.600 28.738 -0.051 0.000 0.904 487 Q HN 0.173 nan 8.270 nan 0.000 0.420 488 V N 1.104 120.978 119.914 -0.067 0.000 2.287 488 V HA -0.299 3.822 4.120 0.003 0.000 0.248 488 V C 2.179 178.277 176.094 0.007 0.000 1.053 488 V CA 1.815 64.070 62.300 -0.075 0.000 1.027 488 V CB -0.593 31.128 31.823 -0.169 0.000 0.646 488 V HN 0.374 nan 8.190 nan 0.000 0.447 489 I N 0.132 120.672 120.570 -0.051 0.000 2.226 489 I HA -0.220 3.952 4.170 0.003 0.000 0.245 489 I C 2.290 178.236 176.117 -0.285 0.000 1.100 489 I CA 1.597 62.803 61.300 -0.156 0.000 1.374 489 I CB -0.627 37.301 38.000 -0.120 0.000 1.057 489 I HN 0.308 nan 8.210 nan 0.000 0.413 490 D N 1.415 121.751 120.400 -0.106 0.000 2.097 490 D HA -0.144 4.497 4.640 0.003 0.000 0.195 490 D C 2.319 178.617 176.300 -0.003 0.000 0.989 490 D CA 1.659 55.639 54.000 -0.033 0.000 0.827 490 D CB -0.315 40.491 40.800 0.011 0.000 0.966 490 D HN 0.322 nan 8.370 nan 0.000 0.456 491 A N 0.452 123.282 122.820 0.017 0.000 1.986 491 A HA -0.223 4.098 4.320 0.003 0.000 0.220 491 A C 2.334 179.956 177.584 0.063 0.000 1.171 491 A CA 2.265 54.336 52.037 0.056 0.000 0.640 491 A CB -0.694 18.366 19.000 0.100 0.000 0.811 491 A HN 0.237 nan 8.150 nan 0.000 0.451 492 S N -1.289 114.434 115.700 0.039 0.000 2.357 492 S HA -0.156 4.316 4.470 0.003 0.000 0.221 492 S C 1.833 176.457 174.600 0.040 0.000 1.031 492 S CA 1.349 59.501 58.200 -0.079 0.000 0.982 492 S CB -0.522 62.600 63.200 -0.130 0.000 0.853 492 S HN 0.798 nan 8.310 nan 0.000 0.458 493 H N 0.239 119.340 119.070 0.052 0.000 2.457 493 H HA 0.133 4.691 4.556 0.003 0.000 0.294 493 H C 2.355 177.704 175.328 0.036 0.000 1.064 493 H CA 0.640 56.722 56.048 0.058 0.000 1.330 493 H CB -0.085 29.725 29.762 0.080 0.000 1.395 493 H HN 0.515 nan 8.280 nan 0.000 0.541 494 A N 0.994 123.901 122.820 0.145 0.000 2.019 494 A HA -0.136 4.186 4.320 0.003 0.000 0.219 494 A C 1.614 179.230 177.584 0.053 0.000 1.164 494 A CA 1.286 53.370 52.037 0.079 0.000 0.644 494 A CB 0.085 19.113 19.000 0.046 0.000 0.805 494 A HN 0.286 nan 8.150 nan 0.000 0.449 495 E N -0.937 119.288 120.200 0.041 0.000 2.423 495 E HA 0.257 4.609 4.350 0.003 0.000 0.198 495 E C 1.023 177.639 176.600 0.027 0.000 1.038 495 E CA 0.375 56.783 56.400 0.014 0.000 1.011 495 E CB -0.384 29.300 29.700 -0.027 0.000 1.118 495 E HN 0.653 nan 8.360 nan 0.000 0.451 496 G N 1.815 110.654 108.800 0.065 0.000 2.212 496 G HA2 -0.337 3.624 3.960 0.003 0.000 0.267 496 G HA3 -0.337 3.624 3.960 0.003 0.000 0.267 496 G C 0.479 175.443 174.900 0.106 0.000 1.002 496 G CA 1.133 46.280 45.100 0.079 0.000 0.729 496 G HN 0.142 nan 8.290 nan 0.000 0.517 497 K N -0.460 119.987 120.400 0.078 0.000 2.177 497 K HA 0.776 5.097 4.320 0.003 0.000 0.238 497 K C 0.620 177.338 176.600 0.196 0.000 1.015 497 K CA -0.695 55.612 56.287 0.034 0.000 0.922 497 K CB 0.623 32.984 32.500 -0.231 0.000 1.127 497 K HN 0.451 nan 8.250 nan 0.000 0.469 498 W N -1.089 120.268 121.300 0.095 0.000 2.820 498 W HA 0.625 5.286 4.660 0.003 0.000 0.350 498 W C -1.199 175.406 176.519 0.142 0.000 1.116 498 W CA -0.859 56.598 57.345 0.186 0.000 1.146 498 W CB 0.413 29.962 29.460 0.148 0.000 1.433 498 W HN 0.232 nan 8.180 nan 0.000 0.561 499 T N 1.612 116.411 114.554 0.407 0.000 2.809 499 T HA 0.493 4.845 4.350 0.003 0.000 0.284 499 T C 0.436 175.386 174.700 0.415 0.000 0.992 499 T CA -0.288 61.983 62.100 0.285 0.000 0.957 499 T CB 1.609 70.592 68.868 0.191 0.000 0.942 499 T HN 0.685 nan 8.240 nan 0.000 0.439 503 G N 1.265 110.097 108.800 0.053 0.000 2.630 503 G HA2 0.364 4.325 3.960 0.003 0.000 0.236 503 G HA3 0.364 4.325 3.960 0.003 0.000 0.236 503 G C 0.826 175.766 174.900 0.067 0.000 1.248 503 G CA 0.217 45.348 45.100 0.051 0.000 0.844 503 G HN 0.398 nan 8.290 nan 0.000 0.588 504 E N 0.539 120.786 120.200 0.078 0.000 2.331 504 E HA -0.105 4.247 4.350 0.003 0.000 0.199 504 E C 2.445 179.096 176.600 0.084 0.000 1.008 504 E CA 0.142 56.594 56.400 0.087 0.000 0.843 504 E CB -0.047 29.708 29.700 0.091 0.000 0.761 504 E HN 0.508 nan 8.360 nan 0.000 0.507 505 L N 0.155 121.418 121.223 0.067 0.000 2.131 505 L HA -0.154 4.187 4.340 0.003 0.000 0.210 505 L C 2.238 179.163 176.870 0.091 0.000 1.092 505 L CA 1.077 55.954 54.840 0.062 0.000 0.759 505 L CB -0.411 41.663 42.059 0.025 0.000 0.903 505 L HN 0.071 nan 8.230 nan 0.000 0.435 506 A N -0.316 122.556 122.820 0.088 0.000 2.024 506 A HA -0.142 4.179 4.320 0.003 0.000 0.220 506 A C 2.103 179.855 177.584 0.279 0.000 1.164 506 A CA 1.621 53.758 52.037 0.167 0.000 0.643 506 A CB -0.801 18.262 19.000 0.105 0.000 0.806 506 A HN 0.489 nan 8.150 nan 0.000 0.451 507 G N -1.399 107.505 108.800 0.172 0.000 3.042 507 G HA2 0.111 4.073 3.960 0.003 0.000 0.212 507 G HA3 0.111 4.073 3.960 0.003 0.000 0.212 507 G C 0.115 175.080 174.900 0.108 0.000 1.166 507 G CA 0.352 45.534 45.100 0.138 0.000 0.767 507 G HN 0.391 nan 8.290 nan 0.000 0.546 508 D N 0.714 121.180 120.400 0.111 0.000 2.347 508 D HA 0.157 4.799 4.640 0.003 0.000 0.235 508 D C 1.194 177.546 176.300 0.086 0.000 1.149 508 D CA -0.273 53.778 54.000 0.085 0.000 0.850 508 D CB 0.956 41.803 40.800 0.078 0.000 1.061 508 D HN 0.257 nan 8.370 nan 0.000 0.487 509 E N 2.610 122.849 120.200 0.065 0.000 2.169 509 E HA -0.262 4.090 4.350 0.003 0.000 0.202 509 E C 1.597 178.234 176.600 0.061 0.000 1.016 509 E CA 1.143 57.577 56.400 0.056 0.000 0.817 509 E CB 0.181 29.907 29.700 0.043 0.000 0.736 509 E HN 0.471 nan 8.360 nan 0.000 0.462 510 R N -0.070 120.464 120.500 0.057 0.000 2.152 510 R HA -0.071 4.271 4.340 0.003 0.000 0.232 510 R C 1.969 178.301 176.300 0.053 0.000 1.117 510 R CA 1.073 57.203 56.100 0.050 0.000 0.981 510 R CB -0.043 30.282 30.300 0.043 0.000 0.870 510 R HN 0.101 nan 8.270 nan 0.000 0.451 511 A N -0.334 122.529 122.820 0.071 0.000 2.252 511 A HA 0.082 4.403 4.320 0.003 0.000 0.213 511 A C 1.763 179.423 177.584 0.126 0.000 1.188 511 A CA 0.214 52.298 52.037 0.079 0.000 0.863 511 A CB 0.091 19.136 19.000 0.075 0.000 0.893 511 A HN 0.105 nan 8.150 nan 0.000 0.495 512 T N 0.775 115.417 114.554 0.146 0.000 2.652 512 T HA -0.149 4.203 4.350 0.003 0.000 0.267 512 T C 1.822 176.631 174.700 0.182 0.000 1.039 512 T CA 1.580 63.806 62.100 0.210 0.000 1.153 512 T CB -0.365 68.562 68.868 0.098 0.000 0.863 512 T HN 0.356 nan 8.240 nan 0.000 0.428 513 L N 0.304 121.580 121.223 0.087 0.000 2.012 513 L HA -0.092 4.249 4.340 0.003 0.000 0.210 513 L C 2.536 179.415 176.870 0.015 0.000 1.073 513 L CA 1.232 56.089 54.840 0.029 0.000 0.748 513 L CB -0.454 41.557 42.059 -0.081 0.000 0.891 513 L HN 0.277 nan 8.230 nan 0.000 0.431 514 L N -0.882 120.344 121.223 0.005 0.000 2.017 514 L HA -0.279 4.063 4.340 0.003 0.000 0.208 514 L C 2.505 179.413 176.870 0.064 0.000 1.073 514 L CA 1.382 56.219 54.840 -0.006 0.000 0.745 514 L CB -0.458 41.596 42.059 -0.009 0.000 0.894 514 L HN 0.307 nan 8.230 nan 0.000 0.432 515 L N -1.028 120.273 121.223 0.129 0.000 2.017 515 L HA -0.260 4.082 4.340 0.003 0.000 0.208 515 L C 2.604 179.628 176.870 0.256 0.000 1.073 515 L CA 0.814 55.735 54.840 0.134 0.000 0.745 515 L CB -0.455 41.676 42.059 0.119 0.000 0.894 515 L HN 0.241 nan 8.230 nan 0.000 0.432 516 L N 0.027 121.497 121.223 0.413 0.000 1.990 516 L HA -0.088 4.254 4.340 0.003 0.000 0.213 516 L C 1.676 178.813 176.870 0.446 0.000 1.072 516 L CA 1.722 56.855 54.840 0.489 0.000 0.755 516 L CB -1.330 40.958 42.059 0.382 0.000 0.889 516 L HN 0.178 nan 8.230 nan 0.000 0.432 520 L N 1.456 122.839 121.223 0.266 0.000 2.540 520 L HA 0.313 4.654 4.340 0.003 0.000 0.276 520 L C 0.783 177.792 176.870 0.232 0.000 1.212 520 L CA 0.726 55.635 54.840 0.115 0.000 0.893 520 L CB 0.622 42.542 42.059 -0.232 0.000 1.138 520 L HN 0.116 nan 8.230 nan 0.000 0.491 521 D N 2.639 123.188 120.400 0.249 0.000 2.301 521 D HA 0.034 4.675 4.640 0.003 0.000 0.206 521 D C 0.161 176.565 176.300 0.172 0.000 0.979 521 D CA 0.651 54.804 54.000 0.255 0.000 0.874 521 D CB 0.600 41.627 40.800 0.377 0.000 0.968 521 D HN 0.565 nan 8.370 nan 0.000 0.510 522 E N 0.073 120.381 120.200 0.181 0.000 2.321 522 E HA 0.185 4.536 4.350 0.003 0.000 0.281 522 E C -1.727 174.967 176.600 0.156 0.000 0.910 522 E CA -0.471 56.043 56.400 0.189 0.000 0.770 522 E CB 1.398 31.164 29.700 0.111 0.000 1.225 522 E HN -0.258 nan 8.360 nan 0.000 0.417 523 F N 1.786 121.768 119.950 0.053 0.000 2.402 523 F HA 0.379 4.908 4.527 0.003 0.000 0.355 523 F C 0.767 176.600 175.800 0.054 0.000 1.123 523 F CA -0.265 57.771 58.000 0.060 0.000 1.021 523 F CB 1.908 40.931 39.000 0.039 0.000 1.160 523 F HN 0.199 nan 8.300 nan 0.000 0.451 527 A N 2.382 125.229 122.820 0.045 0.000 1.958 527 A HA -0.175 4.147 4.320 0.003 0.000 0.221 527 A C 1.836 179.434 177.584 0.023 0.000 1.178 527 A CA 2.316 54.371 52.037 0.030 0.000 0.642 527 A CB -1.131 17.882 19.000 0.021 0.000 0.816 527 A HN 1.032 nan 8.150 nan 0.000 0.453 528 I N -3.044 117.540 120.570 0.023 0.000 2.454 528 I HA -0.122 4.049 4.170 0.003 0.000 0.254 528 I C 1.881 178.009 176.117 0.018 0.000 1.156 528 I CA 1.883 63.193 61.300 0.017 0.000 1.433 528 I CB -0.388 37.620 38.000 0.014 0.000 1.082 528 I HN 0.070 nan 8.210 nan 0.000 0.432 529 S N 0.745 116.462 115.700 0.028 0.000 2.558 529 S HA 0.289 4.761 4.470 0.003 0.000 0.217 529 S C 1.824 176.437 174.600 0.023 0.000 0.975 529 S CA 0.104 58.323 58.200 0.031 0.000 0.912 529 S CB -0.243 62.987 63.200 0.050 0.000 0.776 529 S HN 0.387 nan 8.310 nan 0.000 0.526 530 I N 2.430 123.011 120.570 0.018 0.000 2.076 530 I HA -0.160 4.012 4.170 0.003 0.000 0.237 530 I C -0.851 175.256 176.117 -0.018 0.000 1.059 530 I CA 1.394 62.695 61.300 0.003 0.000 1.317 530 I CB -1.420 36.582 38.000 0.003 0.000 1.037 530 I HN 0.179 nan 8.210 nan 0.000 0.398 531 P HA -0.206 nan 4.420 nan 0.000 0.215 531 P C 1.288 178.574 177.300 -0.023 0.000 1.157 531 P CA 1.716 64.804 63.100 -0.021 0.000 0.868 531 P CB -0.309 31.383 31.700 -0.012 0.000 0.788 532 R N -0.559 119.934 120.500 -0.012 0.000 2.105 532 R HA -0.119 4.223 4.340 0.003 0.000 0.239 532 R C 1.808 178.094 176.300 -0.022 0.000 1.135 532 R CA 1.627 57.721 56.100 -0.009 0.000 0.967 532 R CB -1.399 28.903 30.300 0.004 0.000 0.861 532 R HN 0.109 nan 8.270 nan 0.000 0.442 533 I N 1.496 122.045 120.570 -0.035 0.000 2.333 533 I HA -0.089 4.083 4.170 0.003 0.000 0.246 533 I C 2.455 178.488 176.117 -0.139 0.000 1.106 533 I CA 1.054 62.306 61.300 -0.080 0.000 1.411 533 I CB -1.087 36.868 38.000 -0.074 0.000 1.082 533 I HN 0.246 nan 8.210 nan 0.000 0.420 534 K N 1.191 121.522 120.400 -0.116 0.000 2.074 534 K HA -0.263 4.058 4.320 0.003 0.000 0.209 534 K C 2.184 178.730 176.600 -0.090 0.000 1.048 534 K CA 1.754 57.968 56.287 -0.121 0.000 0.926 534 K CB 0.013 32.463 32.500 -0.084 0.000 0.713 534 K HN 0.139 nan 8.250 nan 0.000 0.444 535 K N 0.704 121.069 120.400 -0.058 0.000 2.009 535 K HA -0.164 4.157 4.320 0.003 0.000 0.210 535 K C 2.034 178.617 176.600 -0.029 0.000 1.049 535 K CA 1.855 58.121 56.287 -0.035 0.000 0.929 535 K CB -0.162 32.327 32.500 -0.018 0.000 0.714 535 K HN 0.108 nan 8.250 nan 0.000 0.440 536 I N 1.091 121.642 120.570 -0.031 0.000 2.286 536 I HA -0.276 3.895 4.170 0.003 0.000 0.248 536 I C 2.164 178.270 176.117 -0.018 0.000 1.115 536 I CA 1.106 62.401 61.300 -0.008 0.000 1.392 536 I CB -0.167 37.837 38.000 0.006 0.000 1.065 536 I HN 0.226 nan 8.210 nan 0.000 0.418 537 I N 0.268 120.789 120.570 -0.081 0.000 2.264 537 I HA -0.294 3.878 4.170 0.003 0.000 0.248 537 I C 2.548 178.642 176.117 -0.039 0.000 1.111 537 I CA 1.476 62.720 61.300 -0.092 0.000 1.382 537 I CB -0.439 37.431 38.000 -0.217 0.000 1.060 537 I HN 0.190 nan 8.210 nan 0.000 0.418 538 R N 0.616 121.092 120.500 -0.041 0.000 2.153 538 R HA -0.035 4.306 4.340 0.003 0.000 0.218 538 R C 0.934 177.239 176.300 0.008 0.000 1.072 538 R CA 0.867 56.954 56.100 -0.021 0.000 0.990 538 R CB -0.193 30.089 30.300 -0.030 0.000 0.889 538 R HN 0.378 nan 8.270 nan 0.000 0.452 539 N N -0.277 118.433 118.700 0.017 0.000 2.295 539 N HA 0.036 4.778 4.740 0.003 0.000 0.221 539 N C -0.924 174.628 175.510 0.070 0.000 1.129 539 N CA 0.293 53.365 53.050 0.036 0.000 0.836 539 N CB 1.141 39.645 38.487 0.029 0.000 1.040 539 N HN -0.085 nan 8.380 nan 0.000 0.494 540 T N -0.051 114.554 114.554 0.085 0.000 2.856 540 T HA 0.228 4.580 4.350 0.003 0.000 0.283 540 T C -0.691 174.103 174.700 0.157 0.000 1.008 540 T CA -0.799 61.384 62.100 0.138 0.000 0.997 540 T CB 1.291 70.243 68.868 0.139 0.000 0.992 540 T HN 0.062 nan 8.240 nan 0.000 0.454 541 N N 2.913 121.726 118.700 0.188 0.000 2.462 541 N HA 0.082 4.824 4.740 0.003 0.000 0.242 541 N C 0.852 176.501 175.510 0.232 0.000 1.010 541 N CA -0.356 52.811 53.050 0.193 0.000 0.939 541 N CB 0.339 38.918 38.487 0.153 0.000 1.127 541 N HN 0.546 nan 8.380 nan 0.000 0.509 542 F N 4.726 124.748 119.950 0.120 0.000 2.032 542 F HA -0.261 4.268 4.527 0.003 0.000 0.297 542 F C 1.867 177.704 175.800 0.061 0.000 1.125 542 F CA 1.864 59.931 58.000 0.112 0.000 1.202 542 F CB 0.030 39.102 39.000 0.119 0.000 0.958 542 F HN 0.524 nan 8.300 nan 0.000 0.491 543 E N 0.289 120.445 120.200 -0.074 0.000 2.130 543 E HA -0.233 4.119 4.350 0.003 0.000 0.196 543 E C 1.904 178.407 176.600 -0.162 0.000 0.998 543 E CA 1.682 57.944 56.400 -0.229 0.000 0.806 543 E CB -0.656 29.024 29.700 -0.032 0.000 0.738 543 E HN 0.578 nan 8.360 nan 0.000 0.459 544 D N 0.471 120.865 120.400 -0.011 0.000 2.149 544 D HA -0.049 4.593 4.640 0.003 0.000 0.201 544 D C 1.876 178.180 176.300 0.007 0.000 0.972 544 D CA 1.241 55.302 54.000 0.101 0.000 0.835 544 D CB -0.308 40.666 40.800 0.289 0.000 0.966 544 D HN 0.153 nan 8.370 nan 0.000 0.476 545 A N 0.987 123.764 122.820 -0.073 0.000 1.972 545 A HA -0.214 4.108 4.320 0.003 0.000 0.219 545 A C 2.083 179.512 177.584 -0.258 0.000 1.169 545 A CA 1.683 53.593 52.037 -0.212 0.000 0.635 545 A CB -0.451 18.512 19.000 -0.062 0.000 0.810 545 A HN 0.178 nan 8.150 nan 0.000 0.446 546 K N -0.438 119.749 120.400 -0.355 0.000 2.062 546 K HA -0.036 4.286 4.320 0.003 0.000 0.205 546 K C 1.753 178.230 176.600 -0.204 0.000 1.051 546 K CA 1.350 57.422 56.287 -0.358 0.000 0.941 546 K CB -0.183 31.971 32.500 -0.576 0.000 0.719 546 K HN 0.206 nan 8.250 nan 0.000 0.440 547 V N 1.658 121.477 119.914 -0.158 0.000 2.307 547 V HA -0.236 3.886 4.120 0.003 0.000 0.245 547 V C 2.266 178.312 176.094 -0.081 0.000 1.045 547 V CA 1.532 63.782 62.300 -0.083 0.000 1.024 547 V CB -0.429 31.378 31.823 -0.026 0.000 0.651 547 V HN 0.366 nan 8.190 nan 0.000 0.449 548 L N 1.131 122.277 121.223 -0.128 0.000 1.990 548 L HA -0.171 4.171 4.340 0.003 0.000 0.213 548 L C 2.423 179.202 176.870 -0.151 0.000 1.072 548 L CA 2.607 57.336 54.840 -0.185 0.000 0.755 548 L CB -0.905 40.843 42.059 -0.518 0.000 0.889 548 L HN 0.233 nan 8.230 nan 0.000 0.432 549 A N -1.292 121.434 122.820 -0.157 0.000 2.019 549 A HA -0.241 4.080 4.320 0.003 0.000 0.219 549 A C 2.303 179.845 177.584 -0.071 0.000 1.164 549 A CA 1.691 53.665 52.037 -0.105 0.000 0.644 549 A CB -0.672 18.278 19.000 -0.084 0.000 0.805 549 A HN 0.660 nan 8.150 nan 0.000 0.449 550 E N -0.292 119.867 120.200 -0.069 0.000 2.158 550 E HA -0.192 4.160 4.350 0.003 0.000 0.191 550 E C 2.051 178.630 176.600 -0.035 0.000 0.982 550 E CA 1.144 57.516 56.400 -0.047 0.000 0.823 550 E CB -0.032 29.641 29.700 -0.045 0.000 0.766 550 E HN 0.863 nan 8.360 nan 0.000 0.468 551 Q N -0.281 119.498 119.800 -0.036 0.000 2.250 551 Q HA 0.119 4.461 4.340 0.003 0.000 0.200 551 Q C 2.156 178.143 176.000 -0.022 0.000 0.941 551 Q CA 0.752 56.542 55.803 -0.021 0.000 0.872 551 Q CB 0.014 28.746 28.738 -0.009 0.000 0.965 551 Q HN 0.163 nan 8.270 nan 0.000 0.480 552 A N 2.141 124.940 122.820 -0.034 0.000 1.865 552 A HA -0.143 4.179 4.320 0.003 0.000 0.217 552 A C 2.131 179.699 177.584 -0.027 0.000 1.191 552 A CA 1.172 53.190 52.037 -0.032 0.000 0.623 552 A CB -0.768 18.203 19.000 -0.048 0.000 0.826 552 A HN 0.309 nan 8.150 nan 0.000 0.444 553 L N -0.848 120.356 121.223 -0.031 0.000 2.353 553 L HA -0.156 4.185 4.340 0.003 0.000 0.220 553 L C 2.730 179.586 176.870 -0.023 0.000 1.133 553 L CA 1.225 56.048 54.840 -0.028 0.000 0.798 553 L CB -0.959 41.082 42.059 -0.029 0.000 0.922 553 L HN 0.506 nan 8.230 nan 0.000 0.445 554 A N -1.333 121.475 122.820 -0.020 0.000 2.167 554 A HA -0.025 4.296 4.320 0.003 0.000 0.214 554 A C 1.097 178.673 177.584 -0.013 0.000 1.151 554 A CA 0.201 52.228 52.037 -0.016 0.000 0.735 554 A CB -0.095 18.897 19.000 -0.013 0.000 0.802 554 A HN 0.270 nan 8.150 nan 0.000 0.467 555 Q N -0.073 119.719 119.800 -0.014 0.000 2.340 555 Q HA 0.222 4.563 4.340 0.003 0.000 0.249 555 Q C -1.710 174.283 176.000 -0.012 0.000 0.957 555 Q CA -2.227 53.570 55.803 -0.010 0.000 0.882 555 Q CB 0.560 29.294 28.738 -0.008 0.000 1.235 555 Q HN 0.244 nan 8.270 nan 0.000 0.439 556 P HA -0.024 nan 4.420 nan 0.000 0.226 556 P C 0.081 177.375 177.300 -0.010 0.000 1.161 556 P CA 0.754 63.848 63.100 -0.010 0.000 0.804 556 P CB 0.450 32.146 31.700 -0.007 0.000 0.829 557 T N -4.913 109.636 114.554 -0.007 0.000 2.932 557 T HA 0.377 4.729 4.350 0.003 0.000 0.289 557 T C 1.125 175.821 174.700 -0.008 0.000 1.039 557 T CA -0.340 61.756 62.100 -0.007 0.000 1.024 557 T CB 1.006 69.874 68.868 -0.001 0.000 1.090 557 T HN -0.265 nan 8.240 nan 0.000 0.496 558 T N 1.472 116.021 114.554 -0.009 0.000 2.624 558 T HA -0.165 4.187 4.350 0.003 0.000 0.268 558 T C 1.429 176.130 174.700 0.000 0.000 1.041 558 T CA 2.080 64.175 62.100 -0.008 0.000 1.159 558 T CB -0.621 68.243 68.868 -0.008 0.000 0.863 558 T HN 0.723 nan 8.240 nan 0.000 0.434 559 D N 0.754 121.157 120.400 0.006 0.000 2.117 559 D HA -0.074 4.567 4.640 0.003 0.000 0.197 559 D C 2.219 178.524 176.300 0.009 0.000 0.987 559 D CA 1.026 55.032 54.000 0.010 0.000 0.829 559 D CB -0.361 40.447 40.800 0.012 0.000 0.961 559 D HN 0.522 nan 8.370 nan 0.000 0.460 560 E N 0.439 120.642 120.200 0.006 0.000 2.085 560 E HA -0.104 4.247 4.350 0.003 0.000 0.194 560 E C 1.389 177.992 176.600 0.006 0.000 0.994 560 E CA 0.147 56.551 56.400 0.006 0.000 0.801 560 E CB 0.044 29.747 29.700 0.003 0.000 0.743 560 E HN 0.231 nan 8.360 nan 0.000 0.453 564 L N 1.856 123.099 121.223 0.034 0.000 2.012 564 L HA -0.118 4.224 4.340 0.003 0.000 0.210 564 L C 2.528 179.442 176.870 0.074 0.000 1.073 564 L CA 1.540 56.408 54.840 0.047 0.000 0.748 564 L CB -0.673 41.400 42.059 0.023 0.000 0.891 564 L HN 0.189 nan 8.230 nan 0.000 0.431 565 V N 0.119 120.056 119.914 0.039 0.000 2.287 565 V HA -0.300 3.822 4.120 0.003 0.000 0.248 565 V C 2.283 178.446 176.094 0.115 0.000 1.053 565 V CA 1.932 64.256 62.300 0.040 0.000 1.027 565 V CB -0.701 31.124 31.823 0.003 0.000 0.646 565 V HN 0.493 nan 8.190 nan 0.000 0.447 566 N N 0.237 118.987 118.700 0.084 0.000 2.043 566 N HA -0.167 4.575 4.740 0.003 0.000 0.193 566 N C 1.813 177.383 175.510 0.100 0.000 1.037 566 N CA 1.314 54.414 53.050 0.084 0.000 0.851 566 N CB -0.383 38.136 38.487 0.054 0.000 1.027 566 N HN 0.363 nan 8.380 nan 0.000 0.422 567 K N 0.862 121.322 120.400 0.099 0.000 2.009 567 K HA -0.094 4.228 4.320 0.003 0.000 0.210 567 K C 1.994 178.658 176.600 0.108 0.000 1.049 567 K CA 0.619 56.957 56.287 0.085 0.000 0.929 567 K CB -1.269 31.274 32.500 0.072 0.000 0.714 567 K HN 0.199 nan 8.250 nan 0.000 0.440 568 F N 1.850 121.804 119.950 0.007 0.000 2.063 568 F HA -0.247 4.282 4.527 0.003 0.000 0.298 568 F C 2.085 177.891 175.800 0.010 0.000 1.109 568 F CA 1.588 59.592 58.000 0.008 0.000 1.212 568 F CB -0.314 38.691 39.000 0.008 0.000 0.973 568 F HN -0.070 nan 8.300 nan 0.000 0.480 569 I N -0.069 120.680 120.570 0.298 0.000 2.361 569 I HA -0.260 3.911 4.170 0.003 0.000 0.251 569 I C 2.142 178.281 176.117 0.036 0.000 1.133 569 I CA 1.562 62.963 61.300 0.169 0.000 1.413 569 I CB -0.578 37.522 38.000 0.167 0.000 1.073 569 I HN 0.218 nan 8.210 nan 0.000 0.424 570 E N 0.727 120.942 120.200 0.026 0.000 2.106 570 E HA -0.200 4.151 4.350 0.003 0.000 0.192 570 E C 2.055 178.625 176.600 -0.049 0.000 0.984 570 E CA 1.004 57.401 56.400 -0.005 0.000 0.806 570 E CB -0.008 29.696 29.700 0.007 0.000 0.750 570 E HN 0.491 nan 8.360 nan 0.000 0.458 571 E N 0.630 120.772 120.200 -0.096 0.000 2.107 571 E HA -0.145 4.206 4.350 0.003 0.000 0.191 571 E C 1.982 178.468 176.600 -0.191 0.000 0.982 571 E CA 0.636 56.948 56.400 -0.146 0.000 0.809 571 E CB 0.067 29.652 29.700 -0.191 0.000 0.756 571 E HN 0.065 nan 8.360 nan 0.000 0.459 572 K N 1.210 121.453 120.400 -0.262 0.000 2.076 572 K HA -0.060 4.261 4.320 0.003 0.000 0.204 572 K C 1.269 177.809 176.600 -0.100 0.000 1.051 572 K CA 1.205 57.353 56.287 -0.232 0.000 0.949 572 K CB -0.030 32.293 32.500 -0.295 0.000 0.726 572 K HN 0.123 nan 8.250 nan 0.000 0.443 573 T N 0.000 114.518 114.554 -0.060 0.000 3.816 573 T HA 0.000 4.352 4.350 0.003 0.000 0.228 573 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 573 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 573 T HN 0.000 nan 8.240 nan 0.000 0.658