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 2qdg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRVTVLQSQ LPAYNRLKTP YESELIATVK KLTTPGKGLL AADESIGSCT DATA SEQUENCE KRFQPIGLSN TEEHRRQYRA LMLEAEGFEQ YISGVILHDE TVGQKASNGQ DATA SEQUENCE TFPEYLTARG VVPGIKTDMG LCPLLEGAEG EQMTEGLDGY VKRASAYYKK DATA SEQUENCE GCRFCKWRNV YKIQNGTVSE SAVRFNAETL ARYAILSQMS GLVPIVEPEV DATA SEQUENCE MIDGKHDIDT CQRVSEHVWR EVVAALQRHG VIWEGCLLKP NMVVPGAESG DATA SEQUENCE KTAAPEQVAH YTVMTLARTM PAMLPGVMFL SGGLSEVQAS EYLNAINNSP DATA SEQUENCE LPRPYFLSFS YARALQSSAL KAWGGKESGL AAGRRAFLHR ARMNSMAQLG DATA SEQUENCE KYKRSDDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 1.868 117.567 115.700 -0.002 0.000 3.688 2 S HA -0.075 4.396 4.470 0.001 0.000 0.561 2 S C -0.213 174.385 174.600 -0.004 0.000 0.708 2 S CA 0.593 58.792 58.200 -0.003 0.000 1.405 2 S CB -0.301 62.897 63.200 -0.002 0.000 0.887 2 S HN 0.742 nan 8.310 nan 0.000 0.801 3 R N 1.245 121.742 120.500 -0.005 0.000 2.705 3 R HA 0.917 5.258 4.340 0.001 0.000 0.246 3 R C -0.087 176.207 176.300 -0.009 0.000 1.142 3 R CA -0.487 55.609 56.100 -0.007 0.000 1.114 3 R CB 1.428 31.723 30.300 -0.007 0.000 1.256 3 R HN 0.515 nan 8.270 nan 0.000 0.536 4 V N -0.224 119.683 119.914 -0.012 0.000 3.036 4 V HA 0.225 4.346 4.120 0.001 0.000 0.288 4 V C -1.537 174.545 176.094 -0.020 0.000 1.407 4 V CA -0.486 61.806 62.300 -0.014 0.000 0.983 4 V CB 2.568 34.384 31.823 -0.012 0.000 1.128 4 V HN 0.786 nan 8.190 nan 0.000 0.439 5 T N 5.910 120.451 114.554 -0.022 0.000 2.744 5 T HA 0.689 5.040 4.350 0.001 0.000 0.291 5 T C -0.244 174.437 174.700 -0.032 0.000 0.957 5 T CA 0.086 62.169 62.100 -0.029 0.000 1.002 5 T CB 1.086 69.938 68.868 -0.027 0.000 0.919 5 T HN 1.292 nan 8.240 nan 0.000 0.468 6 V N 1.811 121.700 119.914 -0.043 0.000 3.158 6 V HA 0.693 4.813 4.120 0.001 0.000 0.311 6 V C -0.504 175.551 176.094 -0.064 0.000 1.181 6 V CA -1.475 60.798 62.300 -0.046 0.000 1.054 6 V CB 1.382 33.180 31.823 -0.042 0.000 1.085 6 V HN 0.734 nan 8.190 nan 0.000 0.446 7 L N 1.288 122.474 121.223 -0.061 0.000 2.380 7 L HA 0.295 4.635 4.340 0.001 0.000 0.273 7 L C 1.839 178.640 176.870 -0.116 0.000 1.138 7 L CA 0.177 54.972 54.840 -0.075 0.000 0.832 7 L CB 1.013 43.040 42.059 -0.053 0.000 1.124 7 L HN 0.984 nan 8.230 nan 0.000 0.454 8 Q N 1.400 121.098 119.800 -0.171 0.000 2.234 8 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 8 Q C 1.866 177.736 176.000 -0.216 0.000 0.980 8 Q CA 1.842 57.450 55.803 -0.324 0.000 0.869 8 Q CB 0.174 28.669 28.738 -0.406 0.000 0.912 8 Q HN 0.882 nan 8.270 nan 0.000 0.436 9 S N -0.875 114.771 115.700 -0.091 0.000 2.515 9 S HA -0.086 4.385 4.470 0.001 0.000 0.231 9 S C 1.398 175.996 174.600 -0.003 0.000 0.987 9 S CA 0.611 58.803 58.200 -0.013 0.000 0.936 9 S CB 0.069 63.264 63.200 -0.008 0.000 0.766 9 S HN 0.451 nan 8.310 nan 0.000 0.528 10 Q N 0.278 120.061 119.800 -0.028 0.000 2.403 10 Q HA 0.345 4.686 4.340 0.001 0.000 0.203 10 Q C -0.299 175.701 176.000 0.001 0.000 0.932 10 Q CA 0.073 55.867 55.803 -0.015 0.000 0.945 10 Q CB 0.092 28.815 28.738 -0.025 0.000 1.045 10 Q HN 0.561 nan 8.270 nan 0.000 0.511 11 L N 1.211 122.442 121.223 0.012 0.000 2.276 11 L HA 0.193 4.533 4.340 0.001 0.000 0.286 11 L C -1.692 175.260 176.870 0.136 0.000 1.061 11 L CA -1.896 52.984 54.840 0.067 0.000 0.807 11 L CB 0.790 42.884 42.059 0.059 0.000 1.177 11 L HN -0.136 nan 8.230 nan 0.000 0.429 12 P HA -0.280 nan 4.420 nan 0.000 0.217 12 P C 1.346 178.692 177.300 0.076 0.000 1.162 12 P CA 1.727 64.867 63.100 0.066 0.000 0.901 12 P CB 0.260 31.985 31.700 0.042 0.000 0.793 13 A N -2.405 120.475 122.820 0.099 0.000 2.125 13 A HA -0.164 4.157 4.320 0.001 0.000 0.219 13 A C 0.879 178.372 177.584 -0.152 0.000 1.156 13 A CA 1.182 53.204 52.037 -0.025 0.000 0.671 13 A CB -1.457 17.502 19.000 -0.069 0.000 0.794 13 A HN 0.241 nan 8.150 nan 0.000 0.459 14 Y N 0.553 120.852 120.300 -0.002 0.000 2.833 14 Y HA 0.142 4.693 4.550 0.001 0.000 0.339 14 Y C 1.210 177.105 175.900 -0.007 0.000 1.032 14 Y CA -0.500 57.599 58.100 -0.003 0.000 1.450 14 Y CB -0.097 38.360 38.460 -0.005 0.000 1.296 14 Y HN 0.545 nan 8.280 nan 0.000 0.535 15 N N 0.201 118.943 118.700 0.070 0.000 2.270 15 N HA -0.011 4.730 4.740 0.001 0.000 0.198 15 N C 0.396 175.915 175.510 0.014 0.000 1.117 15 N CA -0.164 52.909 53.050 0.037 0.000 0.845 15 N CB 0.115 38.607 38.487 0.008 0.000 0.980 15 N HN 0.272 nan 8.380 nan 0.000 0.486 16 R N 0.994 121.501 120.500 0.013 0.000 2.522 16 R HA 0.049 4.390 4.340 0.001 0.000 0.284 16 R C -0.032 176.266 176.300 -0.003 0.000 1.032 16 R CA -0.547 55.554 56.100 0.001 0.000 1.049 16 R CB 0.368 30.670 30.300 0.004 0.000 0.956 16 R HN 0.191 nan 8.270 nan 0.000 0.422 17 L N 4.009 125.217 121.223 -0.026 0.000 2.543 17 L HA -0.029 4.311 4.340 0.001 0.000 0.285 17 L C -0.484 176.378 176.870 -0.014 0.000 1.236 17 L CA 1.373 56.195 54.840 -0.030 0.000 0.871 17 L CB 0.358 42.380 42.059 -0.061 0.000 1.121 17 L HN 0.584 nan 8.230 nan 0.000 0.501 18 K N 3.609 124.003 120.400 -0.009 0.000 2.507 18 K HA 0.395 4.716 4.320 0.001 0.000 0.253 18 K C -0.874 175.720 176.600 -0.011 0.000 0.969 18 K CA -0.442 55.841 56.287 -0.006 0.000 0.908 18 K CB 1.493 33.992 32.500 -0.001 0.000 1.127 18 K HN 0.679 nan 8.250 nan 0.000 0.437 19 T N 1.658 116.207 114.554 -0.009 0.000 2.912 19 T HA 0.347 4.698 4.350 0.001 0.000 0.299 19 T C -2.019 172.653 174.700 -0.047 0.000 1.052 19 T CA -1.854 60.241 62.100 -0.009 0.000 0.996 19 T CB 1.307 70.213 68.868 0.064 0.000 1.070 19 T HN 0.272 nan 8.240 nan 0.000 0.465 20 P HA 0.023 nan 4.420 nan 0.000 0.233 20 P C 0.512 177.689 177.300 -0.205 0.000 1.167 20 P CA 0.627 63.598 63.100 -0.215 0.000 0.770 20 P CB 0.046 31.548 31.700 -0.330 0.000 0.837 21 Y N 0.678 120.957 120.300 -0.035 0.000 2.544 21 Y HA 0.011 4.561 4.550 0.001 0.000 0.286 21 Y C 2.445 178.343 175.900 -0.004 0.000 1.141 21 Y CA 0.037 58.125 58.100 -0.021 0.000 1.299 21 Y CB -0.660 37.771 38.460 -0.049 0.000 1.030 21 Y HN -0.012 nan 8.280 nan 0.000 0.543 22 E N 0.342 120.609 120.200 0.113 0.000 2.103 22 E HA -0.365 3.985 4.350 0.001 0.000 0.229 22 E C 2.325 178.963 176.600 0.063 0.000 1.061 22 E CA 2.710 59.150 56.400 0.066 0.000 0.916 22 E CB -0.400 29.319 29.700 0.031 0.000 0.806 22 E HN 0.550 nan 8.360 nan 0.000 0.489 23 S N 0.499 116.229 115.700 0.052 0.000 2.374 23 S HA -0.276 4.195 4.470 0.001 0.000 0.227 23 S C 1.993 176.629 174.600 0.060 0.000 1.037 23 S CA 1.849 60.075 58.200 0.044 0.000 1.024 23 S CB -0.389 62.830 63.200 0.033 0.000 0.861 23 S HN 0.376 nan 8.310 nan 0.000 0.456 24 E N 1.256 121.516 120.200 0.101 0.000 2.077 24 E HA -0.096 4.255 4.350 0.001 0.000 0.193 24 E C 2.104 178.762 176.600 0.096 0.000 0.989 24 E CA 1.130 57.602 56.400 0.121 0.000 0.800 24 E CB -0.291 29.538 29.700 0.214 0.000 0.746 24 E HN 0.620 nan 8.360 nan 0.000 0.452 25 L N 0.660 121.941 121.223 0.096 0.000 2.012 25 L HA -0.213 4.127 4.340 0.001 0.000 0.210 25 L C 2.608 179.494 176.870 0.027 0.000 1.073 25 L CA 1.156 56.031 54.840 0.057 0.000 0.748 25 L CB -0.393 41.691 42.059 0.041 0.000 0.891 25 L HN 0.279 nan 8.230 nan 0.000 0.431 26 I N -0.333 120.251 120.570 0.024 0.000 2.361 26 I HA -0.261 3.910 4.170 0.001 0.000 0.251 26 I C 2.729 178.842 176.117 -0.007 0.000 1.133 26 I CA 0.958 62.261 61.300 0.006 0.000 1.413 26 I CB -0.382 37.624 38.000 0.010 0.000 1.073 26 I HN 0.218 nan 8.210 nan 0.000 0.424 27 A N 0.441 123.265 122.820 0.006 0.000 1.898 27 A HA -0.167 4.153 4.320 0.001 0.000 0.216 27 A C 2.380 179.952 177.584 -0.020 0.000 1.181 27 A CA 2.222 54.256 52.037 -0.005 0.000 0.620 27 A CB -0.967 18.042 19.000 0.014 0.000 0.819 27 A HN 0.342 nan 8.150 nan 0.000 0.442 28 T N -0.229 114.324 114.554 -0.002 0.000 2.674 28 T HA -0.140 4.210 4.350 0.001 0.000 0.265 28 T C 1.882 176.540 174.700 -0.070 0.000 1.039 28 T CA 1.619 63.712 62.100 -0.012 0.000 1.150 28 T CB -0.566 68.325 68.868 0.038 0.000 0.864 28 T HN 0.117 nan 8.240 nan 0.000 0.427 29 V N 1.738 121.613 119.914 -0.065 0.000 2.324 29 V HA -0.211 3.909 4.120 0.001 0.000 0.250 29 V C 2.726 178.737 176.094 -0.138 0.000 1.060 29 V CA 1.573 63.812 62.300 -0.102 0.000 1.042 29 V CB -0.506 31.279 31.823 -0.063 0.000 0.650 29 V HN 0.346 nan 8.190 nan 0.000 0.450 30 K N -0.054 120.280 120.400 -0.110 0.000 2.044 30 K HA -0.214 4.107 4.320 0.001 0.000 0.210 30 K C 2.269 178.763 176.600 -0.176 0.000 1.049 30 K CA 1.601 57.808 56.287 -0.132 0.000 0.927 30 K CB -0.332 32.115 32.500 -0.087 0.000 0.713 30 K HN 0.304 nan 8.250 nan 0.000 0.443 31 K N 0.746 121.060 120.400 -0.143 0.000 2.002 31 K HA -0.080 4.241 4.320 0.001 0.000 0.209 31 K C 2.223 178.695 176.600 -0.212 0.000 1.048 31 K CA 1.040 57.237 56.287 -0.149 0.000 0.930 31 K CB -0.470 31.971 32.500 -0.099 0.000 0.714 31 K HN 0.216 nan 8.250 nan 0.000 0.438 32 L N 1.182 122.263 121.223 -0.237 0.000 2.450 32 L HA -0.111 4.230 4.340 0.001 0.000 0.224 32 L C 1.405 178.060 176.870 -0.357 0.000 1.149 32 L CA 1.261 55.924 54.840 -0.295 0.000 0.816 32 L CB -0.638 41.207 42.059 -0.356 0.000 0.932 32 L HN 0.232 nan 8.230 nan 0.000 0.449 33 T N -4.738 109.512 114.554 -0.505 0.000 3.275 33 T HA 0.138 4.489 4.350 0.001 0.000 0.265 33 T C 0.476 174.400 174.700 -1.293 0.000 0.978 33 T CA -0.400 61.015 62.100 -1.142 0.000 0.923 33 T CB -0.258 68.108 68.868 -0.836 0.000 1.126 33 T HN -0.094 nan 8.240 nan 0.000 0.538 34 T N 6.112 120.259 114.554 -0.677 0.000 2.769 34 T HA 0.252 4.602 4.350 0.001 0.000 0.293 34 T C -2.323 172.247 174.700 -0.217 0.000 0.931 34 T CA -0.890 60.986 62.100 -0.372 0.000 1.139 34 T CB 0.559 69.313 68.868 -0.189 0.000 0.881 34 T HN 0.310 nan 8.240 nan 0.000 0.532 35 P HA 0.082 nan 4.420 nan 0.000 0.264 35 P C 0.980 178.408 177.300 0.213 0.000 1.183 35 P CA 0.539 63.790 63.100 0.252 0.000 0.763 35 P CB 0.366 32.169 31.700 0.172 0.000 0.807 36 G N 1.741 110.711 108.800 0.284 0.000 2.176 36 G HA2 -0.223 3.737 3.960 0.001 0.000 0.253 36 G HA3 -0.223 3.737 3.960 0.001 0.000 0.253 36 G C 0.040 175.102 174.900 0.271 0.000 0.979 36 G CA 0.147 45.388 45.100 0.235 0.000 0.641 36 G HN 0.604 nan 8.290 nan 0.000 0.530 37 K N -0.565 119.990 120.400 0.258 0.000 2.400 37 K HA 0.726 5.046 4.320 0.001 0.000 0.246 37 K C 0.269 176.846 176.600 -0.039 0.000 0.995 37 K CA -0.323 56.068 56.287 0.174 0.000 0.840 37 K CB 2.191 34.726 32.500 0.058 0.000 1.293 37 K HN 0.477 nan 8.250 nan 0.000 0.445 38 G N 0.424 108.979 108.800 -0.409 0.000 2.721 38 G HA2 0.548 4.508 3.960 0.001 0.000 0.296 38 G HA3 0.548 4.508 3.960 0.001 0.000 0.296 38 G C -1.567 172.901 174.900 -0.721 0.000 1.383 38 G CA -0.880 43.416 45.100 -1.339 0.000 0.788 38 G HN 0.332 nan 8.290 nan 0.000 0.500 39 L N 0.187 121.032 121.223 -0.630 0.000 2.322 39 L HA 0.574 4.915 4.340 0.001 0.000 0.279 39 L C -0.529 176.463 176.870 0.204 0.000 1.036 39 L CA -0.913 53.870 54.840 -0.096 0.000 0.807 39 L CB 1.724 43.735 42.059 -0.079 0.000 1.226 39 L HN 0.395 nan 8.230 nan 0.000 0.433 40 L N 2.908 124.311 121.223 0.299 0.000 2.264 40 L HA 0.622 4.963 4.340 0.001 0.000 0.289 40 L C -0.001 177.009 176.870 0.234 0.000 1.044 40 L CA -0.113 54.935 54.840 0.347 0.000 0.807 40 L CB 1.114 43.393 42.059 0.367 0.000 1.192 40 L HN 0.656 nan 8.230 nan 0.000 0.425 41 A N 4.751 127.703 122.820 0.220 0.000 2.260 41 A HA 0.735 5.056 4.320 0.001 0.000 0.312 41 A C 0.395 178.025 177.584 0.076 0.000 1.321 41 A CA 0.107 52.238 52.037 0.158 0.000 0.928 41 A CB 0.406 19.517 19.000 0.185 0.000 1.158 41 A HN 1.184 nan 8.150 nan 0.000 0.542 42 A N 2.930 125.755 122.820 0.009 0.000 2.643 42 A HA 0.393 4.713 4.320 0.001 0.000 0.295 42 A C 0.246 177.796 177.584 -0.057 0.000 1.065 42 A CA 0.137 52.116 52.037 -0.097 0.000 0.986 42 A CB 0.041 18.899 19.000 -0.237 0.000 1.212 42 A HN 0.723 nan 8.150 nan 0.000 0.516 43 D N -0.145 120.266 120.400 0.018 0.000 2.587 43 D HA 0.136 4.777 4.640 0.001 0.000 0.233 43 D C -0.432 175.954 176.300 0.144 0.000 1.213 43 D CA -0.170 53.873 54.000 0.073 0.000 0.827 43 D CB -0.118 40.686 40.800 0.007 0.000 1.006 43 D HN 0.306 nan 8.370 nan 0.000 0.490 44 E N 0.995 121.255 120.200 0.101 0.000 2.414 44 E HA 0.134 4.485 4.350 0.001 0.000 0.263 44 E C 0.696 177.352 176.600 0.093 0.000 1.000 44 E CA -0.110 56.343 56.400 0.087 0.000 0.914 44 E CB 0.618 30.363 29.700 0.075 0.000 0.948 44 E HN 0.300 nan 8.360 nan 0.000 0.444 45 S N 2.361 118.116 115.700 0.092 0.000 2.596 45 S HA 0.103 4.574 4.470 0.001 0.000 0.260 45 S C 1.280 175.829 174.600 -0.085 0.000 1.336 45 S CA -0.573 57.683 58.200 0.093 0.000 0.993 45 S CB 0.420 63.660 63.200 0.066 0.000 0.923 45 S HN 0.543 nan 8.310 nan 0.000 0.567 46 I N 1.117 121.629 120.570 -0.097 0.000 2.286 46 I HA -0.086 4.084 4.170 0.001 0.000 0.248 46 I C 2.642 178.677 176.117 -0.137 0.000 1.115 46 I CA 1.455 62.665 61.300 -0.149 0.000 1.392 46 I CB -1.185 36.762 38.000 -0.088 0.000 1.065 46 I HN 0.918 nan 8.210 nan 0.000 0.418 47 G N -0.213 108.538 108.800 -0.082 0.000 2.408 47 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 47 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 47 G C 1.751 176.591 174.900 -0.099 0.000 1.150 47 G CA 0.729 45.783 45.100 -0.078 0.000 0.776 47 G HN 0.334 nan 8.290 nan 0.000 0.542 48 S N -0.610 115.034 115.700 -0.094 0.000 2.436 48 S HA -0.088 4.382 4.470 0.001 0.000 0.228 48 S C 2.366 176.859 174.600 -0.179 0.000 1.014 48 S CA 0.701 58.845 58.200 -0.093 0.000 0.950 48 S CB -0.271 62.904 63.200 -0.042 0.000 0.784 48 S HN 0.501 nan 8.310 nan 0.000 0.504 49 C N 1.324 120.452 119.300 -0.288 0.000 2.446 49 C HA -0.058 4.402 4.460 0.001 0.000 0.277 49 C C 2.926 177.502 174.990 -0.691 0.000 1.275 49 C CA 1.019 59.668 59.018 -0.616 0.000 1.727 49 C CB -1.527 25.751 27.740 -0.770 0.000 2.010 49 C HN 0.568 nan 8.230 nan 0.000 0.486 50 T N 0.382 114.690 114.554 -0.409 0.000 2.737 50 T HA -0.259 4.091 4.350 0.001 0.000 0.269 50 T C 1.825 176.437 174.700 -0.148 0.000 1.040 50 T CA 1.724 63.684 62.100 -0.232 0.000 1.142 50 T CB -0.300 68.494 68.868 -0.123 0.000 0.861 50 T HN 0.634 nan 8.240 nan 0.000 0.456 51 K N 0.330 120.645 120.400 -0.140 0.000 2.360 51 K HA -0.028 4.293 4.320 0.001 0.000 0.201 51 K C 2.230 178.793 176.600 -0.061 0.000 1.046 51 K CA 1.014 57.253 56.287 -0.079 0.000 0.945 51 K CB 0.102 32.564 32.500 -0.062 0.000 0.750 51 K HN 0.225 nan 8.250 nan 0.000 0.464 52 R N -1.434 119.007 120.500 -0.099 0.000 2.221 52 R HA 0.120 4.460 4.340 0.001 0.000 0.195 52 R C 1.545 177.918 176.300 0.121 0.000 0.956 52 R CA 0.072 56.161 56.100 -0.019 0.000 1.064 52 R CB 0.151 30.414 30.300 -0.061 0.000 1.049 52 R HN 0.067 nan 8.270 nan 0.000 0.534 53 F N 1.771 121.615 119.950 -0.177 0.000 2.502 53 F HA -0.046 4.482 4.527 0.001 0.000 0.298 53 F C 2.370 178.087 175.800 -0.138 0.000 1.111 53 F CA 0.722 58.614 58.000 -0.180 0.000 1.445 53 F CB -0.564 38.344 39.000 -0.155 0.000 1.081 53 F HN 0.045 nan 8.300 nan 0.000 0.558 54 Q N 2.238 122.089 119.800 0.085 0.000 1.993 54 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 54 Q C -1.060 174.933 176.000 -0.011 0.000 0.984 54 Q CA 1.721 57.536 55.803 0.020 0.000 0.837 54 Q CB -1.810 26.930 28.738 0.002 0.000 0.902 54 Q HN 0.139 nan 8.270 nan 0.000 0.423 55 P HA 0.015 nan 4.420 nan 0.000 0.269 55 P C 0.129 177.397 177.300 -0.054 0.000 1.376 55 P CA 0.770 63.854 63.100 -0.027 0.000 0.775 55 P CB -0.425 31.266 31.700 -0.014 0.000 1.345 56 I N -6.995 113.524 120.570 -0.085 0.000 4.665 56 I HA 0.411 4.581 4.170 0.001 0.000 0.360 56 I C 0.642 176.644 176.117 -0.192 0.000 1.259 56 I CA -0.100 61.107 61.300 -0.155 0.000 1.301 56 I CB -0.074 37.791 38.000 -0.226 0.000 1.746 56 I HN -0.067 nan 8.210 nan 0.000 0.598 57 G N 3.246 111.966 108.800 -0.133 0.000 2.333 57 G HA2 -0.236 3.724 3.960 0.001 0.000 0.296 57 G HA3 -0.236 3.724 3.960 0.001 0.000 0.296 57 G C -0.676 174.111 174.900 -0.188 0.000 1.059 57 G CA 0.516 45.540 45.100 -0.127 0.000 1.050 57 G HN 0.453 nan 8.290 nan 0.000 0.508 58 L N 1.502 122.601 121.223 -0.206 0.000 2.305 58 L HA 0.760 5.101 4.340 0.001 0.000 0.284 58 L C 0.802 177.656 176.870 -0.027 0.000 1.013 58 L CA -0.473 54.169 54.840 -0.330 0.000 0.819 58 L CB 1.633 43.234 42.059 -0.764 0.000 1.227 58 L HN 0.714 nan 8.230 nan 0.000 0.417 59 S N 3.158 118.909 115.700 0.085 0.000 2.515 59 S HA 0.071 4.542 4.470 0.001 0.000 0.285 59 S C 0.439 175.283 174.600 0.406 0.000 1.265 59 S CA -0.388 57.953 58.200 0.235 0.000 1.079 59 S CB -0.085 63.246 63.200 0.218 0.000 0.877 59 S HN 0.713 nan 8.310 nan 0.000 0.493 60 N N 3.987 122.882 118.700 0.325 0.000 2.543 60 N HA 0.042 4.782 4.740 0.001 0.000 0.289 60 N C -0.057 175.573 175.510 0.201 0.000 1.223 60 N CA 0.210 53.451 53.050 0.319 0.000 1.080 60 N CB -0.350 38.171 38.487 0.057 0.000 1.450 60 N HN 0.897 nan 8.380 nan 0.000 0.501 61 T N -1.268 113.438 114.554 0.253 0.000 2.942 61 T HA 0.245 4.596 4.350 0.001 0.000 0.289 61 T C 1.050 175.810 174.700 0.099 0.000 1.044 61 T CA -0.815 61.329 62.100 0.073 0.000 1.023 61 T CB 2.111 70.899 68.868 -0.133 0.000 1.123 61 T HN 0.196 nan 8.240 nan 0.000 0.512 62 E N 0.435 120.657 120.200 0.037 0.000 2.058 62 E HA -0.240 4.110 4.350 0.001 0.000 0.194 62 E C 1.693 178.343 176.600 0.085 0.000 0.997 62 E CA 1.876 58.310 56.400 0.056 0.000 0.801 62 E CB -0.115 29.604 29.700 0.030 0.000 0.746 62 E HN 0.799 nan 8.360 nan 0.000 0.450 63 E N -0.083 120.131 120.200 0.023 0.000 2.204 63 E HA -0.156 4.195 4.350 0.001 0.000 0.194 63 E C 1.758 178.463 176.600 0.176 0.000 0.989 63 E CA 1.531 57.960 56.400 0.049 0.000 0.824 63 E CB -0.381 29.295 29.700 -0.041 0.000 0.756 63 E HN 0.522 nan 8.360 nan 0.000 0.477 64 H N -1.153 118.005 119.070 0.146 0.000 2.482 64 H HA 0.203 4.759 4.556 0.001 0.000 0.286 64 H C 1.939 177.448 175.328 0.302 0.000 1.017 64 H CA 0.545 56.686 56.048 0.155 0.000 1.322 64 H CB 0.338 30.144 29.762 0.073 0.000 1.426 64 H HN 0.025 nan 8.280 nan 0.000 0.546 65 R N 0.450 121.252 120.500 0.504 0.000 2.119 65 R HA -0.027 4.314 4.340 0.001 0.000 0.222 65 R C 2.285 178.774 176.300 0.315 0.000 1.088 65 R CA 0.370 56.789 56.100 0.532 0.000 0.984 65 R CB 0.018 30.490 30.300 0.286 0.000 0.884 65 R HN 0.235 nan 8.270 nan 0.000 0.447 66 R N 1.440 122.079 120.500 0.232 0.000 2.070 66 R HA -0.171 4.169 4.340 0.001 0.000 0.233 66 R C 2.053 178.441 176.300 0.146 0.000 1.137 66 R CA 1.732 57.946 56.100 0.189 0.000 0.945 66 R CB -0.027 30.408 30.300 0.226 0.000 0.845 66 R HN 0.279 nan 8.270 nan 0.000 0.430 67 Q N -0.859 119.061 119.800 0.199 0.000 2.135 67 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 67 Q C 1.874 177.843 176.000 -0.053 0.000 0.981 67 Q CA 1.744 57.631 55.803 0.139 0.000 0.856 67 Q CB -0.314 28.610 28.738 0.309 0.000 0.902 67 Q HN 0.418 nan 8.270 nan 0.000 0.425 68 Y N 1.442 121.713 120.300 -0.047 0.000 2.181 68 Y HA -0.210 4.340 4.550 0.001 0.000 0.288 68 Y C 1.948 177.640 175.900 -0.346 0.000 1.146 68 Y CA 1.589 59.580 58.100 -0.181 0.000 1.164 68 Y CB -0.060 38.574 38.460 0.291 0.000 0.982 68 Y HN -0.125 nan 8.280 nan 0.000 0.515 69 R N 0.402 120.628 120.500 -0.455 0.000 2.073 69 R HA 0.015 4.355 4.340 0.001 0.000 0.229 69 R C 2.656 178.560 176.300 -0.661 0.000 1.120 69 R CA 1.394 57.057 56.100 -0.728 0.000 0.967 69 R CB -1.151 28.647 30.300 -0.836 0.000 0.862 69 R HN 0.418 nan 8.270 nan 0.000 0.436 70 A N 0.957 123.512 122.820 -0.441 0.000 1.948 70 A HA -0.186 4.134 4.320 0.001 0.000 0.220 70 A C 2.028 179.378 177.584 -0.390 0.000 1.177 70 A CA 1.548 53.422 52.037 -0.271 0.000 0.636 70 A CB -0.693 18.274 19.000 -0.056 0.000 0.815 70 A HN 0.295 nan 8.150 nan 0.000 0.449 71 L N -1.344 119.548 121.223 -0.551 0.000 1.990 71 L HA -0.200 4.141 4.340 0.001 0.000 0.213 71 L C 2.368 178.915 176.870 -0.537 0.000 1.072 71 L CA 2.775 57.233 54.840 -0.638 0.000 0.755 71 L CB -0.489 40.957 42.059 -1.022 0.000 0.889 71 L HN 0.364 nan 8.230 nan 0.000 0.432 72 M N -1.056 118.125 119.600 -0.698 0.000 2.081 72 M HA -0.106 4.374 4.480 0.001 0.000 0.261 72 M C 2.031 177.909 176.300 -0.703 0.000 1.075 72 M CA 1.870 56.615 55.300 -0.926 0.000 1.133 72 M CB -0.599 31.342 32.600 -1.099 0.000 1.330 72 M HN 0.220 nan 8.290 nan 0.000 0.414 73 L N -0.645 120.161 121.223 -0.695 0.000 1.955 73 L HA -0.225 4.116 4.340 0.001 0.000 0.213 73 L C 1.578 178.163 176.870 -0.475 0.000 1.072 73 L CA 1.401 55.799 54.840 -0.737 0.000 0.755 73 L CB -1.180 40.586 42.059 -0.489 0.000 0.888 73 L HN 0.346 nan 8.230 nan 0.000 0.432 74 E N 0.943 120.956 120.200 -0.312 0.000 2.381 74 E HA 0.067 4.417 4.350 0.001 0.000 0.198 74 E C 0.296 176.927 176.600 0.052 0.000 1.204 74 E CA -0.164 56.198 56.400 -0.063 0.000 0.998 74 E CB -0.134 29.507 29.700 -0.098 0.000 1.080 74 E HN 0.361 nan 8.360 nan 0.000 0.481 75 A N 1.906 124.743 122.820 0.028 0.000 2.343 75 A HA 0.142 4.463 4.320 0.001 0.000 0.305 75 A C 0.001 177.776 177.584 0.318 0.000 1.308 75 A CA -0.498 51.638 52.037 0.165 0.000 0.949 75 A CB 0.244 19.404 19.000 0.268 0.000 1.148 75 A HN 0.024 nan 8.150 nan 0.000 0.545 76 E N 1.688 122.039 120.200 0.253 0.000 2.480 76 E HA 0.369 4.720 4.350 0.001 0.000 0.258 76 E C 1.312 178.044 176.600 0.220 0.000 0.984 76 E CA 1.698 58.244 56.400 0.245 0.000 0.930 76 E CB 0.201 29.994 29.700 0.156 0.000 0.936 76 E HN 1.347 nan 8.360 nan 0.000 0.466 77 G N 3.648 112.561 108.800 0.188 0.000 2.175 77 G HA2 -0.333 3.627 3.960 0.001 0.000 0.244 77 G HA3 -0.333 3.627 3.960 0.001 0.000 0.244 77 G C 0.603 175.513 174.900 0.017 0.000 0.982 77 G CA 0.302 45.434 45.100 0.054 0.000 0.641 77 G HN 0.617 nan 8.290 nan 0.000 0.527 78 F N 1.901 121.872 119.950 0.034 0.000 2.325 78 F HA 0.147 4.674 4.527 0.001 0.000 0.299 78 F C 2.103 177.906 175.800 0.005 0.000 1.090 78 F CA 1.299 59.326 58.000 0.044 0.000 1.392 78 F CB -0.269 38.860 39.000 0.215 0.000 1.053 78 F HN 0.302 nan 8.300 nan 0.000 0.521 79 E N 1.502 121.098 120.200 -1.007 0.000 2.455 79 E HA -0.309 4.042 4.350 0.001 0.000 0.202 79 E C 1.782 178.124 176.600 -0.429 0.000 1.045 79 E CA 1.288 57.205 56.400 -0.806 0.000 0.872 79 E CB -0.800 28.546 29.700 -0.589 0.000 0.792 79 E HN 0.806 nan 8.360 nan 0.000 0.542 80 Q N -0.175 119.352 119.800 -0.455 0.000 2.172 80 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 80 Q C 0.751 176.458 176.000 -0.490 0.000 0.964 80 Q CA 1.235 56.715 55.803 -0.538 0.000 0.855 80 Q CB 0.049 28.303 28.738 -0.806 0.000 0.918 80 Q HN 0.392 nan 8.270 nan 0.000 0.444 81 Y N -0.921 119.374 120.300 -0.009 0.000 2.444 81 Y HA 0.322 4.873 4.550 0.001 0.000 0.252 81 Y C 0.130 176.117 175.900 0.146 0.000 1.091 81 Y CA -0.660 57.488 58.100 0.079 0.000 1.276 81 Y CB 1.002 39.507 38.460 0.075 0.000 1.170 81 Y HN -0.015 nan 8.280 nan 0.000 0.517 82 I N 1.085 121.764 120.570 0.181 0.000 2.339 82 I HA 0.175 4.346 4.170 0.001 0.000 0.290 82 I C 1.133 177.257 176.117 0.011 0.000 0.994 82 I CA -0.284 61.127 61.300 0.185 0.000 1.191 82 I CB 1.508 39.747 38.000 0.400 0.000 1.343 82 I HN 0.080 nan 8.210 nan 0.000 0.458 83 S N 3.771 119.462 115.700 -0.015 0.000 2.483 83 S HA 0.294 4.764 4.470 0.001 0.000 0.221 83 S C 0.749 175.333 174.600 -0.026 0.000 1.030 83 S CA 0.130 58.289 58.200 -0.067 0.000 0.925 83 S CB 0.601 63.726 63.200 -0.125 0.000 0.795 83 S HN 0.734 nan 8.310 nan 0.000 0.511 84 G N 0.101 108.915 108.800 0.023 0.000 2.718 84 G HA2 0.579 4.539 3.960 0.001 0.000 0.295 84 G HA3 0.579 4.539 3.960 0.001 0.000 0.295 84 G C -1.930 173.136 174.900 0.278 0.000 1.421 84 G CA -0.591 44.591 45.100 0.137 0.000 0.902 84 G HN 0.241 nan 8.290 nan 0.000 0.501 85 V N 1.851 122.002 119.914 0.395 0.000 2.483 85 V HA 0.383 4.504 4.120 0.001 0.000 0.297 85 V C -0.059 176.183 176.094 0.248 0.000 1.027 85 V CA -0.587 61.894 62.300 0.302 0.000 0.855 85 V CB 1.540 33.498 31.823 0.225 0.000 0.995 85 V HN 0.653 nan 8.190 nan 0.000 0.424 86 I N 6.230 126.929 120.570 0.214 0.000 2.363 86 I HA 0.281 4.451 4.170 0.001 0.000 0.292 86 I C -0.133 175.957 176.117 -0.045 0.000 1.075 86 I CA 0.103 61.437 61.300 0.056 0.000 1.333 86 I CB 0.458 38.538 38.000 0.133 0.000 1.415 86 I HN 0.373 nan 8.210 nan 0.000 0.502 87 L N 5.697 126.837 121.223 -0.138 0.000 2.375 87 L HA 0.415 4.755 4.340 0.001 0.000 0.268 87 L C 0.384 177.192 176.870 -0.102 0.000 1.058 87 L CA -0.723 54.049 54.840 -0.113 0.000 0.803 87 L CB 1.058 43.052 42.059 -0.109 0.000 1.212 87 L HN 0.539 nan 8.230 nan 0.000 0.451 88 H N 0.814 119.804 119.070 -0.133 0.000 2.481 88 H HA 0.022 4.579 4.556 0.001 0.000 0.339 88 H C 0.105 175.389 175.328 -0.074 0.000 1.131 88 H CA -0.168 55.818 56.048 -0.102 0.000 1.301 88 H CB 1.712 31.430 29.762 -0.072 0.000 1.476 88 H HN 0.785 nan 8.280 nan 0.000 0.529 89 D N 2.446 122.689 120.400 -0.262 0.000 2.191 89 D HA -0.244 4.396 4.640 0.001 0.000 0.195 89 D C 1.845 178.274 176.300 0.215 0.000 1.003 89 D CA 2.125 56.133 54.000 0.013 0.000 0.867 89 D CB 0.121 40.909 40.800 -0.020 0.000 0.926 89 D HN 0.784 nan 8.370 nan 0.000 0.450 90 E N -1.124 119.330 120.200 0.424 0.000 2.051 90 E HA -0.181 4.170 4.350 0.001 0.000 0.192 90 E C 1.809 178.521 176.600 0.187 0.000 0.991 90 E CA 1.739 58.291 56.400 0.253 0.000 0.799 90 E CB -0.091 29.706 29.700 0.161 0.000 0.748 90 E HN 0.300 nan 8.360 nan 0.000 0.449 91 T N 0.771 115.427 114.554 0.170 0.000 2.759 91 T HA -0.136 4.214 4.350 0.001 0.000 0.269 91 T C 1.966 176.809 174.700 0.237 0.000 1.042 91 T CA 1.238 63.428 62.100 0.150 0.000 1.140 91 T CB -0.301 68.542 68.868 -0.041 0.000 0.864 91 T HN 0.038 nan 8.240 nan 0.000 0.455 92 V N 1.392 121.403 119.914 0.162 0.000 2.370 92 V HA -0.182 3.938 4.120 0.001 0.000 0.252 92 V C 2.667 178.857 176.094 0.160 0.000 1.068 92 V CA 2.092 64.485 62.300 0.155 0.000 1.061 92 V CB -1.064 30.852 31.823 0.155 0.000 0.656 92 V HN 0.651 nan 8.190 nan 0.000 0.455 93 G N -1.683 107.208 108.800 0.151 0.000 2.939 93 G HA2 0.072 4.032 3.960 0.001 0.000 0.210 93 G HA3 0.072 4.032 3.960 0.001 0.000 0.210 93 G C 0.627 175.580 174.900 0.089 0.000 1.160 93 G CA -0.263 44.899 45.100 0.104 0.000 0.770 93 G HN 0.512 nan 8.290 nan 0.000 0.543 94 Q N 0.060 119.955 119.800 0.159 0.000 2.317 94 Q HA 0.456 4.796 4.340 0.001 0.000 0.229 94 Q C -0.578 175.319 176.000 -0.173 0.000 0.984 94 Q CA 0.144 56.018 55.803 0.119 0.000 0.911 94 Q CB 1.038 29.995 28.738 0.365 0.000 1.217 94 Q HN 0.079 nan 8.270 nan 0.000 0.501 95 K N 0.146 120.340 120.400 -0.343 0.000 2.259 95 K HA 0.589 4.910 4.320 0.001 0.000 0.252 95 K C -0.894 175.204 176.600 -0.836 0.000 0.936 95 K CA -0.573 55.381 56.287 -0.554 0.000 0.810 95 K CB 1.902 34.256 32.500 -0.244 0.000 1.143 95 K HN 0.637 nan 8.250 nan 0.000 0.427 96 A N 0.822 123.089 122.820 -0.922 0.000 2.280 96 A HA 0.131 4.451 4.320 0.001 0.000 0.268 96 A C 1.260 178.698 177.584 -0.244 0.000 1.111 96 A CA 0.103 51.760 52.037 -0.634 0.000 0.814 96 A CB 0.157 18.835 19.000 -0.535 0.000 1.093 96 A HN 0.866 nan 8.150 nan 0.000 0.498 97 S N 0.439 116.072 115.700 -0.112 0.000 2.419 97 S HA -0.206 4.265 4.470 0.001 0.000 0.235 97 S C 1.128 175.725 174.600 -0.006 0.000 1.019 97 S CA 1.437 59.616 58.200 -0.034 0.000 0.982 97 S CB -0.635 62.568 63.200 0.005 0.000 0.789 97 S HN 0.922 nan 8.310 nan 0.000 0.490 98 N N 1.505 120.222 118.700 0.029 0.000 2.449 98 N HA 0.192 4.932 4.740 0.001 0.000 0.191 98 N C 1.271 176.790 175.510 0.014 0.000 1.161 98 N CA 0.809 53.886 53.050 0.046 0.000 0.863 98 N CB -0.546 38.002 38.487 0.102 0.000 0.980 98 N HN 0.638 nan 8.380 nan 0.000 0.458 99 G N -0.611 108.173 108.800 -0.027 0.000 2.241 99 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 99 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 99 G C -0.164 174.705 174.900 -0.052 0.000 0.998 99 G CA 0.150 45.225 45.100 -0.042 0.000 0.621 99 G HN 0.510 nan 8.290 nan 0.000 0.519 100 Q N 1.654 121.440 119.800 -0.023 0.000 2.373 100 Q HA 0.454 4.794 4.340 0.001 0.000 0.255 100 Q C 1.001 176.941 176.000 -0.101 0.000 0.980 100 Q CA 0.577 56.375 55.803 -0.008 0.000 0.882 100 Q CB 0.690 29.482 28.738 0.090 0.000 1.249 100 Q HN 0.571 nan 8.270 nan 0.000 0.438 101 T N -1.615 112.894 114.554 -0.074 0.000 2.899 101 T HA 0.121 4.471 4.350 0.001 0.000 0.295 101 T C 0.795 175.445 174.700 -0.082 0.000 1.033 101 T CA -0.518 61.507 62.100 -0.126 0.000 1.084 101 T CB 0.328 69.183 68.868 -0.021 0.000 0.979 101 T HN 0.399 nan 8.240 nan 0.000 0.532 102 F N 2.079 122.051 119.950 0.037 0.000 2.154 102 F HA 0.079 4.607 4.527 0.001 0.000 0.301 102 F C -0.556 175.302 175.800 0.096 0.000 1.087 102 F CA 0.951 58.970 58.000 0.033 0.000 1.274 102 F CB -2.020 36.960 39.000 -0.033 0.000 1.009 102 F HN 0.514 nan 8.300 nan 0.000 0.485 103 P HA -0.140 nan 4.420 nan 0.000 0.216 103 P C 1.286 178.668 177.300 0.136 0.000 1.153 103 P CA 1.699 64.890 63.100 0.151 0.000 0.848 103 P CB -0.042 31.711 31.700 0.089 0.000 0.787 104 E N -1.641 118.625 120.200 0.111 0.000 2.077 104 E HA -0.225 4.126 4.350 0.001 0.000 0.193 104 E C 1.983 178.659 176.600 0.126 0.000 0.989 104 E CA 0.957 57.406 56.400 0.082 0.000 0.800 104 E CB -0.719 29.010 29.700 0.048 0.000 0.746 104 E HN 0.318 nan 8.360 nan 0.000 0.452 105 Y N 1.343 121.674 120.300 0.052 0.000 2.224 105 Y HA -0.213 4.337 4.550 0.001 0.000 0.289 105 Y C 1.905 177.889 175.900 0.139 0.000 1.146 105 Y CA 1.273 59.425 58.100 0.085 0.000 1.182 105 Y CB 0.063 38.584 38.460 0.101 0.000 0.983 105 Y HN -0.045 nan 8.280 nan 0.000 0.524 106 L N -1.232 120.232 121.223 0.402 0.000 2.023 106 L HA -0.206 4.134 4.340 0.001 0.000 0.205 106 L C 2.394 179.352 176.870 0.147 0.000 1.073 106 L CA 1.684 56.723 54.840 0.332 0.000 0.745 106 L CB -1.039 41.207 42.059 0.311 0.000 0.900 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 T N 0.261 114.878 114.554 0.104 0.000 2.635 107 T HA -0.273 4.078 4.350 0.001 0.000 0.267 107 T C 2.012 176.712 174.700 0.000 0.000 1.040 107 T CA 1.606 63.731 62.100 0.042 0.000 1.156 107 T CB -0.393 68.490 68.868 0.026 0.000 0.863 107 T HN 0.457 nan 8.240 nan 0.000 0.430 108 A N 1.346 124.153 122.820 -0.021 0.000 1.948 108 A HA -0.163 4.158 4.320 0.001 0.000 0.220 108 A C 2.239 179.769 177.584 -0.090 0.000 1.177 108 A CA 1.737 53.733 52.037 -0.069 0.000 0.636 108 A CB -0.454 18.478 19.000 -0.114 0.000 0.815 108 A HN 0.326 nan 8.150 nan 0.000 0.449 109 R N -1.416 119.028 120.500 -0.094 0.000 2.320 109 R HA 0.285 4.625 4.340 0.001 0.000 0.211 109 R C 1.197 177.439 176.300 -0.098 0.000 0.931 109 R CA 0.794 56.831 56.100 -0.105 0.000 1.071 109 R CB -0.264 29.980 30.300 -0.093 0.000 1.025 109 R HN 0.780 nan 8.270 nan 0.000 0.495 110 G N -0.431 108.332 108.800 -0.062 0.000 2.143 110 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 110 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 110 G C -0.150 174.719 174.900 -0.051 0.000 0.991 110 G CA 0.201 45.265 45.100 -0.060 0.000 0.689 110 G HN 0.165 nan 8.290 nan 0.000 0.522 111 V N 1.036 120.942 119.914 -0.013 0.000 2.398 111 V HA 0.511 4.632 4.120 0.001 0.000 0.286 111 V C 0.949 177.106 176.094 0.105 0.000 1.026 111 V CA -0.847 61.472 62.300 0.033 0.000 0.868 111 V CB 1.874 33.743 31.823 0.077 0.000 0.982 111 V HN 0.285 nan 8.190 nan 0.000 0.443 112 V N 7.873 127.860 119.914 0.122 0.000 2.529 112 V HA 0.168 4.288 4.120 0.001 0.000 0.292 112 V C -2.201 174.071 176.094 0.297 0.000 1.028 112 V CA -1.134 61.283 62.300 0.196 0.000 1.074 112 V CB 0.778 32.731 31.823 0.218 0.000 0.958 112 V HN 0.754 nan 8.190 nan 0.000 0.481 113 P HA 0.418 nan 4.420 nan 0.000 0.286 113 P C 0.037 177.210 177.300 -0.212 0.000 1.269 113 P CA 0.178 63.312 63.100 0.057 0.000 0.787 113 P CB 1.237 32.953 31.700 0.026 0.000 0.920 114 G N 2.114 110.597 108.800 -0.528 0.000 2.537 114 G HA2 0.702 4.662 3.960 0.001 0.000 0.308 114 G HA3 0.702 4.662 3.960 0.001 0.000 0.308 114 G C -1.681 172.788 174.900 -0.718 0.000 1.237 114 G CA -0.520 43.716 45.100 -1.440 0.000 0.968 114 G HN 0.490 nan 8.290 nan 0.000 0.481 115 I N -0.621 119.545 120.570 -0.673 0.000 2.656 115 I HA 0.469 4.640 4.170 0.001 0.000 0.292 115 I C -0.393 175.510 176.117 -0.358 0.000 1.144 115 I CA -1.206 59.787 61.300 -0.512 0.000 1.038 115 I CB 2.192 39.725 38.000 -0.778 0.000 1.244 115 I HN 0.419 nan 8.210 nan 0.000 0.420 116 K N 4.699 124.920 120.400 -0.298 0.000 2.338 116 K HA 0.261 4.582 4.320 0.001 0.000 0.290 116 K C 0.544 177.015 176.600 -0.215 0.000 1.069 116 K CA 0.573 56.741 56.287 -0.198 0.000 0.941 116 K CB 0.564 32.948 32.500 -0.194 0.000 1.023 116 K HN 0.822 nan 8.250 nan 0.000 0.477 117 T N -0.368 114.155 114.554 -0.052 0.000 3.037 117 T HA -0.041 4.310 4.350 0.001 0.000 0.251 117 T C 0.408 175.140 174.700 0.054 0.000 1.079 117 T CA 0.093 62.239 62.100 0.077 0.000 1.067 117 T CB -0.334 68.755 68.868 0.369 0.000 0.948 117 T HN 0.738 nan 8.240 nan 0.000 0.496 118 D N 1.382 121.627 120.400 -0.258 0.000 2.354 118 D HA 0.101 4.741 4.640 0.001 0.000 0.238 118 D C 0.537 176.528 176.300 -0.515 0.000 1.250 118 D CA -0.366 53.080 54.000 -0.923 0.000 0.911 118 D CB 0.312 40.116 40.800 -1.660 0.000 1.163 118 D HN -0.007 nan 8.370 nan 0.000 0.456 119 M N 0.769 120.059 119.600 -0.516 0.000 2.869 119 M HA 0.356 4.836 4.480 0.001 0.000 0.353 119 M C 0.515 176.678 176.300 -0.228 0.000 1.224 119 M CA -0.100 55.047 55.300 -0.255 0.000 0.917 119 M CB -0.274 32.252 32.600 -0.123 0.000 1.322 119 M HN 0.815 nan 8.290 nan 0.000 0.516 120 G N 1.275 109.899 108.800 -0.292 0.000 2.781 120 G HA2 -0.170 3.790 3.960 0.001 0.000 0.683 120 G HA3 -0.170 3.790 3.960 0.001 0.000 0.683 120 G C -0.846 173.951 174.900 -0.172 0.000 1.390 120 G CA -1.059 43.921 45.100 -0.200 0.000 0.850 120 G HN 0.412 nan 8.290 nan 0.000 0.557 121 L N -0.700 120.454 121.223 -0.115 0.000 2.399 121 L HA 0.679 5.020 4.340 0.001 0.000 0.266 121 L C 0.713 177.560 176.870 -0.039 0.000 1.114 121 L CA -0.801 53.995 54.840 -0.074 0.000 0.804 121 L CB 1.391 43.415 42.059 -0.059 0.000 1.146 121 L HN 0.777 nan 8.230 nan 0.000 0.451 122 C N 1.027 120.319 119.300 -0.013 0.000 3.173 122 C HA 0.445 4.906 4.460 0.001 0.000 0.310 122 C C -2.548 172.448 174.990 0.009 0.000 1.306 122 C CA -1.330 57.688 59.018 0.001 0.000 1.426 122 C CB 2.275 30.025 27.740 0.016 0.000 1.800 122 C HN 0.485 nan 8.230 nan 0.000 0.470 123 P HA 0.048 nan 4.420 nan 0.000 0.266 123 P C 0.580 177.881 177.300 0.001 0.000 1.195 123 P CA 0.013 63.113 63.100 0.000 0.000 0.768 123 P CB 0.401 32.098 31.700 -0.005 0.000 0.838 124 L N 5.606 126.828 121.223 -0.003 0.000 2.056 124 L HA -0.086 4.254 4.340 0.001 0.000 0.207 124 L C 0.944 177.767 176.870 -0.078 0.000 1.078 124 L CA 1.580 56.407 54.840 -0.021 0.000 0.749 124 L CB -1.103 40.952 42.059 -0.006 0.000 0.901 124 L HN 0.245 nan 8.230 nan 0.000 0.433 125 L N -0.344 120.847 121.223 -0.054 0.000 4.291 125 L HA -0.245 4.096 4.340 0.001 0.000 0.413 125 L C 0.041 176.863 176.870 -0.080 0.000 1.162 125 L CA 1.096 55.899 54.840 -0.062 0.000 0.961 125 L CB -1.934 40.084 42.059 -0.067 0.000 2.095 125 L HN 0.584 nan 8.230 nan 0.000 0.838 126 E N -2.371 117.785 120.200 -0.074 0.000 2.437 126 E HA 0.601 4.951 4.350 0.001 0.000 0.280 126 E C 0.712 177.295 176.600 -0.027 0.000 1.044 126 E CA -0.477 55.883 56.400 -0.066 0.000 0.826 126 E CB 1.530 31.161 29.700 -0.115 0.000 1.358 126 E HN 0.185 nan 8.360 nan 0.000 0.459 127 G N 0.645 109.440 108.800 -0.008 0.000 2.566 127 G HA2 -0.135 3.825 3.960 0.001 0.000 0.280 127 G HA3 -0.135 3.825 3.960 0.001 0.000 0.280 127 G C -0.145 174.762 174.900 0.012 0.000 1.225 127 G CA -0.119 44.990 45.100 0.014 0.000 0.966 127 G HN 0.831 nan 8.290 nan 0.000 0.560 128 A N -0.318 122.515 122.820 0.021 0.000 2.279 128 A HA 0.656 4.977 4.320 0.001 0.000 0.303 128 A C 0.620 178.213 177.584 0.015 0.000 1.108 128 A CA 0.659 52.707 52.037 0.018 0.000 0.830 128 A CB 0.959 19.973 19.000 0.024 0.000 1.106 128 A HN 0.941 nan 8.150 nan 0.000 0.493 129 E N 0.136 120.343 120.200 0.011 0.000 2.452 129 E HA 0.256 4.606 4.350 0.001 0.000 0.261 129 E C 1.155 177.763 176.600 0.014 0.000 0.987 129 E CA 1.505 57.911 56.400 0.009 0.000 0.926 129 E CB 0.364 30.069 29.700 0.008 0.000 0.934 129 E HN 1.543 nan 8.360 nan 0.000 0.452 130 G N 3.954 112.761 108.800 0.012 0.000 2.195 130 G HA2 -0.257 3.704 3.960 0.001 0.000 0.246 130 G HA3 -0.257 3.704 3.960 0.001 0.000 0.246 130 G C 0.045 174.955 174.900 0.017 0.000 0.984 130 G CA 0.369 45.478 45.100 0.015 0.000 0.633 130 G HN 0.571 nan 8.290 nan 0.000 0.525 131 E N 0.544 120.754 120.200 0.017 0.000 2.313 131 E HA 0.565 4.915 4.350 0.001 0.000 0.272 131 E C 0.147 176.750 176.600 0.005 0.000 1.038 131 E CA -0.047 56.363 56.400 0.016 0.000 0.863 131 E CB 0.716 30.434 29.700 0.029 0.000 1.060 131 E HN 0.541 nan 8.360 nan 0.000 0.402 132 Q N 1.242 121.036 119.800 -0.009 0.000 2.423 132 Q HA 0.473 4.814 4.340 0.001 0.000 0.278 132 Q C -0.813 175.190 176.000 0.005 0.000 1.097 132 Q CA -0.876 54.924 55.803 -0.005 0.000 0.809 132 Q CB 2.062 30.790 28.738 -0.018 0.000 1.391 132 Q HN 0.445 nan 8.270 nan 0.000 0.428 133 M N -1.478 118.157 119.600 0.059 0.000 2.852 133 M HA 0.753 5.234 4.480 0.001 0.000 0.301 133 M C -0.706 175.643 176.300 0.082 0.000 1.229 133 M CA -0.395 54.992 55.300 0.144 0.000 0.832 133 M CB 1.603 34.417 32.600 0.358 0.000 1.726 133 M HN 0.277 nan 8.290 nan 0.000 0.497 134 T N 0.334 114.960 114.554 0.121 0.000 2.841 134 T HA 0.461 4.812 4.350 0.001 0.000 0.285 134 T C -0.804 173.971 174.700 0.124 0.000 0.991 134 T CA -0.752 61.361 62.100 0.022 0.000 0.966 134 T CB 1.095 69.927 68.868 -0.060 0.000 0.962 134 T HN 0.630 nan 8.240 nan 0.000 0.438 135 E N 0.724 120.922 120.200 -0.003 0.000 2.280 135 E HA 0.590 4.940 4.350 0.001 0.000 0.264 135 E C 0.876 177.486 176.600 0.016 0.000 1.064 135 E CA -0.473 55.979 56.400 0.085 0.000 0.900 135 E CB 1.285 31.013 29.700 0.046 0.000 1.123 135 E HN 0.920 nan 8.360 nan 0.000 0.418 136 G N 0.230 109.178 108.800 0.246 0.000 2.613 136 G HA2 -0.184 3.776 3.960 0.001 0.000 0.199 136 G HA3 -0.184 3.776 3.960 0.001 0.000 0.199 136 G C 0.784 176.049 174.900 0.608 0.000 0.991 136 G CA -0.303 44.998 45.100 0.335 0.000 0.756 136 G HN 0.414 nan 8.290 nan 0.000 0.515 137 L N 0.900 122.437 121.223 0.523 0.000 2.156 137 L HA 0.163 4.503 4.340 0.001 0.000 0.208 137 L C 0.631 177.656 176.870 0.258 0.000 1.095 137 L CA 0.591 55.618 54.840 0.311 0.000 0.770 137 L CB -0.316 41.806 42.059 0.104 0.000 0.914 137 L HN 0.072 nan 8.230 nan 0.000 0.439 138 D N 0.880 121.406 120.400 0.209 0.000 2.417 138 D HA 0.205 4.846 4.640 0.001 0.000 0.250 138 D C 1.150 177.542 176.300 0.152 0.000 1.166 138 D CA 1.156 55.246 54.000 0.150 0.000 0.881 138 D CB 1.000 41.867 40.800 0.113 0.000 1.164 138 D HN 0.287 nan 8.370 nan 0.000 0.467 139 G N 2.325 111.200 108.800 0.126 0.000 2.179 139 G HA2 -0.410 3.550 3.960 0.001 0.000 0.257 139 G HA3 -0.410 3.550 3.960 0.001 0.000 0.257 139 G C 0.881 175.847 174.900 0.111 0.000 1.010 139 G CA 0.744 45.900 45.100 0.094 0.000 0.736 139 G HN 0.594 nan 8.290 nan 0.000 0.513 140 Y N 0.451 120.799 120.300 0.079 0.000 2.097 140 Y HA -0.075 4.475 4.550 0.001 0.000 0.282 140 Y C 2.790 178.735 175.900 0.075 0.000 1.152 140 Y CA 2.574 60.738 58.100 0.107 0.000 1.136 140 Y CB -0.321 38.212 38.460 0.121 0.000 0.975 140 Y HN 0.194 nan 8.280 nan 0.000 0.498 141 V N 1.038 121.096 119.914 0.240 0.000 2.332 141 V HA -0.368 3.753 4.120 0.001 0.000 0.248 141 V C 2.438 178.539 176.094 0.012 0.000 1.055 141 V CA 2.397 64.780 62.300 0.138 0.000 1.038 141 V CB -0.774 31.117 31.823 0.113 0.000 0.651 141 V HN 0.402 nan 8.190 nan 0.000 0.450 142 K N 0.011 120.408 120.400 -0.005 0.000 2.032 142 K HA -0.234 4.087 4.320 0.001 0.000 0.209 142 K C 2.417 178.948 176.600 -0.116 0.000 1.048 142 K CA 1.768 58.028 56.287 -0.044 0.000 0.927 142 K CB -0.177 32.303 32.500 -0.033 0.000 0.712 142 K HN 0.295 nan 8.250 nan 0.000 0.441 143 R N -0.150 120.247 120.500 -0.170 0.000 2.066 143 R HA -0.088 4.252 4.340 0.001 0.000 0.232 143 R C 2.310 178.439 176.300 -0.285 0.000 1.131 143 R CA 1.365 57.290 56.100 -0.293 0.000 0.955 143 R CB -0.308 29.840 30.300 -0.253 0.000 0.851 143 R HN 0.322 nan 8.270 nan 0.000 0.432 144 A N -0.021 122.677 122.820 -0.202 0.000 1.902 144 A HA -0.146 4.175 4.320 0.001 0.000 0.217 144 A C 2.165 179.779 177.584 0.049 0.000 1.181 144 A CA 1.912 53.939 52.037 -0.016 0.000 0.623 144 A CB -0.459 18.508 19.000 -0.055 0.000 0.818 144 A HN 0.347 nan 8.150 nan 0.000 0.443 145 S N -0.142 115.550 115.700 -0.014 0.000 2.382 145 S HA -0.027 4.443 4.470 0.001 0.000 0.228 145 S C 2.292 176.924 174.600 0.053 0.000 1.027 145 S CA 1.128 59.340 58.200 0.020 0.000 0.991 145 S CB -0.442 62.756 63.200 -0.003 0.000 0.823 145 S HN 0.799 nan 8.310 nan 0.000 0.469 146 A N 0.653 123.433 122.820 -0.067 0.000 1.902 146 A HA -0.088 4.233 4.320 0.001 0.000 0.217 146 A C 1.890 179.439 177.584 -0.058 0.000 1.181 146 A CA 1.395 53.362 52.037 -0.116 0.000 0.623 146 A CB -0.919 17.915 19.000 -0.277 0.000 0.818 146 A HN 0.519 nan 8.150 nan 0.000 0.443 147 Y N -1.894 118.407 120.300 0.002 0.000 2.242 147 Y HA -0.190 4.361 4.550 0.001 0.000 0.291 147 Y C 2.276 178.184 175.900 0.014 0.000 1.137 147 Y CA 1.032 59.125 58.100 -0.012 0.000 1.181 147 Y CB -1.053 37.379 38.460 -0.046 0.000 0.989 147 Y HN 0.518 nan 8.280 nan 0.000 0.527 148 Y N 1.360 121.713 120.300 0.088 0.000 2.097 148 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 148 Y C 2.097 178.014 175.900 0.028 0.000 1.152 148 Y CA 1.923 60.034 58.100 0.018 0.000 1.136 148 Y CB -0.366 38.070 38.460 -0.041 0.000 0.975 148 Y HN -0.035 nan 8.280 nan 0.000 0.498 149 K N 0.110 120.611 120.400 0.169 0.000 2.442 149 K HA -0.154 4.166 4.320 0.001 0.000 0.199 149 K C 1.548 178.145 176.600 -0.004 0.000 1.044 149 K CA 1.330 57.662 56.287 0.074 0.000 0.941 149 K CB -0.115 32.450 32.500 0.109 0.000 0.759 149 K HN 0.369 nan 8.250 nan 0.000 0.472 150 K N -0.779 119.627 120.400 0.009 0.000 2.374 150 K HA 0.052 4.372 4.320 0.001 0.000 0.196 150 K C 0.889 177.480 176.600 -0.015 0.000 1.023 150 K CA 0.493 56.791 56.287 0.017 0.000 1.103 150 K CB 0.984 33.528 32.500 0.075 0.000 0.848 150 K HN 0.332 nan 8.250 nan 0.000 0.528 151 G N 0.855 109.600 108.800 -0.091 0.000 2.253 151 G HA2 -0.212 3.749 3.960 0.001 0.000 0.209 151 G HA3 -0.212 3.749 3.960 0.001 0.000 0.209 151 G C 0.259 175.091 174.900 -0.112 0.000 0.997 151 G CA -0.499 44.537 45.100 -0.107 0.000 0.640 151 G HN 0.268 nan 8.290 nan 0.000 0.496 152 C N 1.711 120.957 119.300 -0.089 0.000 2.637 152 C HA 0.633 5.094 4.460 0.001 0.000 0.418 152 C C 1.534 176.475 174.990 -0.083 0.000 1.319 152 C CA -0.051 58.906 59.018 -0.101 0.000 1.949 152 C CB 0.839 28.511 27.740 -0.114 0.000 2.639 152 C HN 0.455 nan 8.230 nan 0.000 0.594 153 R N 0.924 121.412 120.500 -0.020 0.000 2.531 153 R HA 0.239 4.580 4.340 0.001 0.000 0.316 153 R C -0.419 176.001 176.300 0.199 0.000 0.955 153 R CA 0.183 56.335 56.100 0.087 0.000 1.120 153 R CB 0.323 30.676 30.300 0.088 0.000 1.361 153 R HN 0.827 nan 8.270 nan 0.000 0.534 154 F N -0.818 119.144 119.950 0.020 0.000 2.686 154 F HA 0.650 5.177 4.527 0.001 0.000 0.311 154 F C -0.850 174.974 175.800 0.039 0.000 1.128 154 F CA -1.670 56.344 58.000 0.024 0.000 0.946 154 F CB 1.023 40.030 39.000 0.011 0.000 1.336 154 F HN -0.052 nan 8.300 nan 0.000 0.457 155 C N 0.749 120.151 119.300 0.170 0.000 3.323 155 C HA 0.885 5.345 4.460 0.001 0.000 0.324 155 C C -1.472 173.715 174.990 0.329 0.000 1.428 155 C CA -0.915 58.147 59.018 0.072 0.000 1.368 155 C CB 1.854 29.701 27.740 0.178 0.000 1.731 155 C HN 1.257 nan 8.230 nan 0.000 0.455 156 K N 0.485 121.026 120.400 0.235 0.000 2.464 156 K HA 0.569 4.889 4.320 0.001 0.000 0.253 156 K C -2.242 174.412 176.600 0.089 0.000 0.933 156 K CA -0.144 56.277 56.287 0.224 0.000 0.801 156 K CB 2.276 34.870 32.500 0.156 0.000 1.271 156 K HN 0.929 nan 8.250 nan 0.000 0.430 157 W N 5.501 126.592 121.300 -0.349 0.000 3.042 157 W HA 0.382 5.042 4.660 0.001 0.000 0.337 157 W C -1.704 174.615 176.519 -0.334 0.000 1.086 157 W CA -0.555 56.452 57.345 -0.564 0.000 1.236 157 W CB 1.389 29.957 29.460 -1.486 0.000 1.381 157 W HN 0.570 nan 8.180 nan 0.000 0.472 158 R N 5.008 125.397 120.500 -0.184 0.000 2.387 158 R HA 0.386 4.726 4.340 0.001 0.000 0.314 158 R C -1.537 174.747 176.300 -0.028 0.000 0.958 158 R CA -0.240 55.844 56.100 -0.027 0.000 0.846 158 R CB 1.140 31.413 30.300 -0.045 0.000 1.147 158 R HN 0.639 nan 8.270 nan 0.000 0.447 159 N N 1.808 120.576 118.700 0.114 0.000 2.314 159 N HA 0.403 5.144 4.740 0.001 0.000 0.304 159 N C -0.887 174.617 175.510 -0.010 0.000 1.073 159 N CA -0.573 52.497 53.050 0.034 0.000 0.822 159 N CB 2.341 40.866 38.487 0.062 0.000 1.280 159 N HN 0.412 nan 8.380 nan 0.000 0.489 160 V N -0.892 118.927 119.914 -0.159 0.000 2.919 160 V HA 0.694 4.815 4.120 0.001 0.000 0.316 160 V C -1.444 174.480 176.094 -0.282 0.000 1.077 160 V CA -0.654 61.606 62.300 -0.066 0.000 0.977 160 V CB 1.335 33.160 31.823 0.003 0.000 1.039 160 V HN 0.562 nan 8.190 nan 0.000 0.441 161 Y N 0.900 121.247 120.300 0.078 0.000 2.386 161 Y HA 0.625 5.176 4.550 0.001 0.000 0.334 161 Y C -0.017 175.902 175.900 0.033 0.000 1.002 161 Y CA -0.733 57.402 58.100 0.059 0.000 1.068 161 Y CB 2.196 40.689 38.460 0.056 0.000 1.203 161 Y HN 0.725 nan 8.280 nan 0.000 0.443 162 K N 4.557 125.046 120.400 0.148 0.000 2.316 162 K HA 0.531 4.851 4.320 0.001 0.000 0.267 162 K C -0.923 175.707 176.600 0.049 0.000 1.025 162 K CA -0.345 55.993 56.287 0.085 0.000 0.896 162 K CB 0.569 33.106 32.500 0.062 0.000 1.124 162 K HN 0.709 nan 8.250 nan 0.000 0.451 163 I N 4.729 125.291 120.570 -0.014 0.000 2.517 163 I HA 0.010 4.180 4.170 0.001 0.000 0.285 163 I C -0.002 176.106 176.117 -0.015 0.000 1.106 163 I CA 0.325 61.573 61.300 -0.087 0.000 1.402 163 I CB 0.739 38.525 38.000 -0.357 0.000 1.399 163 I HN 0.496 nan 8.210 nan 0.000 0.535 164 Q N 6.306 126.106 119.800 0.000 0.000 2.285 164 Q HA 0.319 4.660 4.340 0.001 0.000 0.269 164 Q C -0.533 175.475 176.000 0.015 0.000 1.030 164 Q CA -0.890 54.927 55.803 0.023 0.000 0.788 164 Q CB 1.896 30.651 28.738 0.027 0.000 1.266 164 Q HN 0.608 nan 8.270 nan 0.000 0.438 165 N N 1.027 119.742 118.700 0.024 0.000 2.735 165 N HA -0.221 4.519 4.740 0.001 0.000 0.248 165 N C 0.508 176.021 175.510 0.006 0.000 1.083 165 N CA 1.192 54.252 53.050 0.017 0.000 0.703 165 N CB -1.245 37.249 38.487 0.011 0.000 1.005 165 N HN 1.187 nan 8.380 nan 0.000 0.550 166 G N -1.698 107.104 108.800 0.003 0.000 2.168 166 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 166 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 166 G C 0.163 175.035 174.900 -0.047 0.000 0.997 166 G CA 1.517 46.605 45.100 -0.019 0.000 0.708 166 G HN 0.921 nan 8.290 nan 0.000 0.520 167 T N -2.120 112.409 114.554 -0.042 0.000 2.665 167 T HA 0.764 5.115 4.350 0.001 0.000 0.303 167 T C -1.033 173.662 174.700 -0.009 0.000 1.334 167 T CA 0.649 62.724 62.100 -0.040 0.000 1.011 167 T CB 1.768 70.615 68.868 -0.036 0.000 1.573 167 T HN 1.671 nan 8.240 nan 0.000 0.492 168 V N 0.094 120.020 119.914 0.020 0.000 3.087 168 V HA 0.892 5.012 4.120 0.001 0.000 0.306 168 V C -0.119 176.028 176.094 0.089 0.000 1.187 168 V CA -0.595 61.749 62.300 0.073 0.000 0.999 168 V CB 1.404 33.304 31.823 0.129 0.000 1.049 168 V HN 1.189 nan 8.190 nan 0.000 0.431 169 S N 1.000 116.759 115.700 0.099 0.000 2.580 169 S HA 0.326 4.797 4.470 0.001 0.000 0.274 169 S C 0.700 175.382 174.600 0.136 0.000 1.329 169 S CA -0.100 58.157 58.200 0.095 0.000 1.036 169 S CB 1.217 64.461 63.200 0.073 0.000 0.919 169 S HN 0.844 nan 8.310 nan 0.000 0.515 170 E N 2.400 122.676 120.200 0.127 0.000 2.209 170 E HA -0.083 4.268 4.350 0.001 0.000 0.196 170 E C 2.059 178.744 176.600 0.142 0.000 0.993 170 E CA 1.130 57.621 56.400 0.152 0.000 0.819 170 E CB -0.603 29.173 29.700 0.127 0.000 0.745 170 E HN 0.743 nan 8.360 nan 0.000 0.477 171 S N 0.823 116.592 115.700 0.114 0.000 2.356 171 S HA -0.166 4.305 4.470 0.001 0.000 0.223 171 S C 2.079 176.777 174.600 0.165 0.000 1.032 171 S CA 1.230 59.494 58.200 0.107 0.000 1.005 171 S CB -0.219 63.011 63.200 0.050 0.000 0.867 171 S HN 0.440 nan 8.310 nan 0.000 0.449 172 A N 1.163 124.081 122.820 0.164 0.000 1.877 172 A HA -0.051 4.270 4.320 0.001 0.000 0.216 172 A C 2.364 180.131 177.584 0.305 0.000 1.186 172 A CA 1.592 53.751 52.037 0.202 0.000 0.620 172 A CB -1.006 18.100 19.000 0.177 0.000 0.822 172 A HN 0.334 nan 8.150 nan 0.000 0.443 173 V N -0.009 120.091 119.914 0.310 0.000 2.332 173 V HA -0.276 3.844 4.120 0.001 0.000 0.248 173 V C 2.692 178.923 176.094 0.229 0.000 1.055 173 V CA 2.338 64.819 62.300 0.301 0.000 1.038 173 V CB -0.803 31.116 31.823 0.161 0.000 0.651 173 V HN 0.511 nan 8.190 nan 0.000 0.450 174 R N -1.469 119.150 120.500 0.197 0.000 2.062 174 R HA -0.051 4.290 4.340 0.001 0.000 0.226 174 R C 2.258 178.679 176.300 0.201 0.000 1.125 174 R CA 1.513 57.715 56.100 0.170 0.000 0.966 174 R CB -0.449 29.946 30.300 0.157 0.000 0.861 174 R HN 0.470 nan 8.270 nan 0.000 0.433 175 F N 2.537 122.537 119.950 0.085 0.000 2.102 175 F HA -0.153 4.375 4.527 0.001 0.000 0.298 175 F C 1.781 177.618 175.800 0.061 0.000 1.105 175 F CA 1.491 59.529 58.000 0.063 0.000 1.239 175 F CB -0.224 38.805 39.000 0.048 0.000 0.991 175 F HN -0.059 nan 8.300 nan 0.000 0.474 176 N N 0.468 119.210 118.700 0.070 0.000 2.309 176 N HA -0.089 4.652 4.740 0.001 0.000 0.182 176 N C 1.906 177.422 175.510 0.010 0.000 1.018 176 N CA 1.192 54.219 53.050 -0.039 0.000 0.876 176 N CB -0.686 37.728 38.487 -0.122 0.000 0.972 176 N HN 0.396 nan 8.380 nan 0.000 0.434 177 A N 1.199 124.075 122.820 0.094 0.000 1.898 177 A HA -0.080 4.241 4.320 0.001 0.000 0.216 177 A C 2.070 179.606 177.584 -0.079 0.000 1.181 177 A CA 1.043 53.117 52.037 0.062 0.000 0.620 177 A CB -0.259 18.795 19.000 0.090 0.000 0.819 177 A HN 0.071 nan 8.150 nan 0.000 0.442 178 E N -0.210 119.919 120.200 -0.118 0.000 2.077 178 E HA -0.130 4.220 4.350 0.001 0.000 0.193 178 E C 2.165 178.540 176.600 -0.375 0.000 0.989 178 E CA 1.716 57.998 56.400 -0.197 0.000 0.800 178 E CB -0.752 28.878 29.700 -0.117 0.000 0.746 178 E HN 0.586 nan 8.360 nan 0.000 0.452 179 T N 1.887 116.175 114.554 -0.443 0.000 2.684 179 T HA -0.121 4.230 4.350 0.001 0.000 0.267 179 T C 2.154 176.543 174.700 -0.518 0.000 1.036 179 T CA 0.972 62.787 62.100 -0.475 0.000 1.148 179 T CB -0.280 68.357 68.868 -0.386 0.000 0.863 179 T HN 0.090 nan 8.240 nan 0.000 0.436 180 L N 0.677 121.679 121.223 -0.368 0.000 2.046 180 L HA -0.102 4.238 4.340 0.001 0.000 0.208 180 L C 3.023 179.707 176.870 -0.311 0.000 1.077 180 L CA 1.216 55.861 54.840 -0.326 0.000 0.747 180 L CB -0.667 41.336 42.059 -0.093 0.000 0.896 180 L HN 0.243 nan 8.230 nan 0.000 0.432 181 A N 0.177 122.775 122.820 -0.370 0.000 1.877 181 A HA -0.265 4.055 4.320 0.001 0.000 0.216 181 A C 2.353 179.548 177.584 -0.647 0.000 1.186 181 A CA 1.978 53.728 52.037 -0.479 0.000 0.620 181 A CB -0.500 18.192 19.000 -0.514 0.000 0.822 181 A HN 0.300 nan 8.150 nan 0.000 0.443 182 R N -1.106 118.955 120.500 -0.732 0.000 2.081 182 R HA -0.177 4.164 4.340 0.001 0.000 0.235 182 R C 1.981 177.938 176.300 -0.571 0.000 1.131 182 R CA 2.093 57.837 56.100 -0.593 0.000 0.960 182 R CB -1.087 28.939 30.300 -0.457 0.000 0.856 182 R HN 0.643 nan 8.270 nan 0.000 0.436 183 Y N 0.334 120.140 120.300 -0.822 0.000 2.114 183 Y HA -0.201 4.350 4.550 0.001 0.000 0.282 183 Y C 1.959 177.451 175.900 -0.680 0.000 1.165 183 Y CA 1.878 59.375 58.100 -1.005 0.000 1.148 183 Y CB -0.966 36.681 38.460 -1.355 0.000 0.972 183 Y HN 0.124 nan 8.280 nan 0.000 0.504 184 A N 0.449 122.682 122.820 -0.979 0.000 1.883 184 A HA -0.173 4.147 4.320 0.001 0.000 0.217 184 A C 2.174 179.393 177.584 -0.609 0.000 1.186 184 A CA 2.135 53.634 52.037 -0.897 0.000 0.624 184 A CB -1.156 17.509 19.000 -0.560 0.000 0.822 184 A HN 0.497 nan 8.150 nan 0.000 0.444 185 I N 0.118 120.408 120.570 -0.468 0.000 2.142 185 I HA -0.233 3.937 4.170 0.001 0.000 0.240 185 I C 2.473 178.427 176.117 -0.271 0.000 1.078 185 I CA 1.139 62.257 61.300 -0.303 0.000 1.343 185 I CB -0.625 37.253 38.000 -0.203 0.000 1.046 185 I HN 0.292 nan 8.210 nan 0.000 0.405 186 L N -0.698 120.321 121.223 -0.340 0.000 2.042 186 L HA -0.252 4.089 4.340 0.001 0.000 0.210 186 L C 2.528 179.329 176.870 -0.114 0.000 1.076 186 L CA 1.409 56.112 54.840 -0.227 0.000 0.749 186 L CB -0.785 41.065 42.059 -0.348 0.000 0.893 186 L HN 0.213 nan 8.230 nan 0.000 0.432 187 S N -0.462 115.078 115.700 -0.268 0.000 2.348 187 S HA -0.228 4.242 4.470 0.001 0.000 0.221 187 S C 1.900 176.443 174.600 -0.095 0.000 1.033 187 S CA 1.289 59.453 58.200 -0.060 0.000 1.010 187 S CB -0.279 62.747 63.200 -0.290 0.000 0.891 187 S HN 0.473 nan 8.310 nan 0.000 0.442 188 Q N 0.083 119.781 119.800 -0.170 0.000 2.170 188 Q HA 0.019 4.359 4.340 0.001 0.000 0.203 188 Q C 1.836 177.813 176.000 -0.038 0.000 0.976 188 Q CA 0.817 56.553 55.803 -0.112 0.000 0.858 188 Q CB -0.238 28.422 28.738 -0.130 0.000 0.907 188 Q HN 0.422 nan 8.270 nan 0.000 0.433 189 M N -0.306 119.276 119.600 -0.030 0.000 2.557 189 M HA -0.019 4.461 4.480 0.001 0.000 0.259 189 M C 1.228 177.571 176.300 0.071 0.000 1.086 189 M CA 1.004 56.330 55.300 0.042 0.000 1.096 189 M CB -0.025 32.583 32.600 0.013 0.000 1.424 189 M HN -0.010 nan 8.290 nan 0.000 0.488 190 S N -1.003 114.670 115.700 -0.044 0.000 2.539 190 S HA 0.361 4.832 4.470 0.001 0.000 0.221 190 S C 1.303 175.512 174.600 -0.651 0.000 0.987 190 S CA 0.509 58.611 58.200 -0.163 0.000 0.929 190 S CB 0.680 63.868 63.200 -0.021 0.000 0.832 190 S HN 0.649 nan 8.310 nan 0.000 0.492 191 G N 1.569 109.899 108.800 -0.783 0.000 2.141 191 G HA2 -0.191 3.770 3.960 0.001 0.000 0.231 191 G HA3 -0.191 3.770 3.960 0.001 0.000 0.231 191 G C -0.181 174.545 174.900 -0.289 0.000 0.984 191 G CA -0.314 44.104 45.100 -1.137 0.000 0.660 191 G HN 0.430 nan 8.290 nan 0.000 0.525 192 L N 0.859 122.007 121.223 -0.125 0.000 2.322 192 L HA 0.588 4.928 4.340 0.001 0.000 0.281 192 L C 0.625 177.508 176.870 0.022 0.000 1.014 192 L CA -1.291 53.565 54.840 0.027 0.000 0.815 192 L CB 2.057 44.162 42.059 0.077 0.000 1.247 192 L HN -0.104 nan 8.230 nan 0.000 0.421 193 V N 5.334 125.306 119.914 0.096 0.000 2.415 193 V HA 0.124 4.244 4.120 0.001 0.000 0.267 193 V C -1.752 174.400 176.094 0.096 0.000 1.042 193 V CA -1.120 61.218 62.300 0.064 0.000 1.000 193 V CB 0.624 32.497 31.823 0.082 0.000 1.015 193 V HN 0.582 nan 8.190 nan 0.000 0.478 194 P HA 0.267 nan 4.420 nan 0.000 0.282 194 P C -0.530 176.841 177.300 0.117 0.000 1.262 194 P CA -0.091 62.987 63.100 -0.035 0.000 0.773 194 P CB 1.028 32.415 31.700 -0.522 0.000 0.879 195 I N 4.259 125.015 120.570 0.310 0.000 2.306 195 I HA 0.130 4.300 4.170 0.001 0.000 0.288 195 I C 0.291 176.569 176.117 0.268 0.000 1.036 195 I CA -0.925 60.502 61.300 0.212 0.000 1.221 195 I CB 1.350 39.481 38.000 0.218 0.000 1.385 195 I HN 0.029 nan 8.210 nan 0.000 0.472 196 V N 6.767 126.785 119.914 0.173 0.000 2.405 196 V HA 0.088 4.209 4.120 0.001 0.000 0.264 196 V C 0.492 176.637 176.094 0.085 0.000 1.048 196 V CA -0.229 62.169 62.300 0.164 0.000 0.966 196 V CB 0.875 32.739 31.823 0.068 0.000 1.015 196 V HN 0.688 nan 8.190 nan 0.000 0.477 197 E N 8.363 128.635 120.200 0.120 0.000 2.121 197 E HA 0.342 4.692 4.350 0.001 0.000 0.255 197 E C -2.560 174.161 176.600 0.202 0.000 0.906 197 E CA -1.954 54.523 56.400 0.128 0.000 0.745 197 E CB 1.573 31.349 29.700 0.125 0.000 1.155 197 E HN 0.457 nan 8.360 nan 0.000 0.424 198 P HA 0.198 nan 4.420 nan 0.000 0.231 198 P C -1.028 176.577 177.300 0.509 0.000 1.772 198 P CA -0.358 63.011 63.100 0.448 0.000 1.167 198 P CB 0.425 32.346 31.700 0.370 0.000 1.691 199 E N 3.016 123.497 120.200 0.467 0.000 2.152 199 E HA 0.237 4.587 4.350 0.001 0.000 0.285 199 E C -0.801 176.051 176.600 0.420 0.000 1.043 199 E CA -0.693 55.948 56.400 0.401 0.000 0.839 199 E CB 0.869 30.732 29.700 0.271 0.000 1.069 199 E HN 0.078 nan 8.360 nan 0.000 0.399 200 V N 7.201 127.294 119.914 0.298 0.000 2.372 200 V HA 0.115 4.236 4.120 0.001 0.000 0.261 200 V C 0.600 176.788 176.094 0.155 0.000 1.055 200 V CA -0.169 62.225 62.300 0.158 0.000 0.930 200 V CB 0.547 32.335 31.823 -0.058 0.000 1.031 200 V HN 0.866 nan 8.190 nan 0.000 0.479 201 M N 4.377 124.072 119.600 0.158 0.000 2.249 201 M HA 0.137 4.618 4.480 0.001 0.000 0.340 201 M C 1.392 177.789 176.300 0.161 0.000 1.166 201 M CA 0.431 55.818 55.300 0.145 0.000 1.115 201 M CB 0.625 33.300 32.600 0.125 0.000 1.606 201 M HN 0.596 nan 8.290 nan 0.000 0.448 202 I N 1.170 121.838 120.570 0.163 0.000 2.546 202 I HA -0.129 4.041 4.170 0.001 0.000 0.255 202 I C 0.267 176.494 176.117 0.183 0.000 1.163 202 I CA 0.508 61.915 61.300 0.179 0.000 1.457 202 I CB 0.113 38.178 38.000 0.108 0.000 1.092 202 I HN 0.623 nan 8.210 nan 0.000 0.434 203 D N 2.775 123.264 120.400 0.149 0.000 2.533 203 D HA 0.334 4.974 4.640 0.001 0.000 0.236 203 D C 0.410 176.824 176.300 0.190 0.000 1.137 203 D CA 1.269 55.340 54.000 0.118 0.000 0.867 203 D CB 0.449 41.302 40.800 0.090 0.000 1.170 203 D HN 0.517 nan 8.370 nan 0.000 0.474 204 G N 1.321 110.175 108.800 0.090 0.000 2.347 204 G HA2 -0.069 3.891 3.960 0.001 0.000 0.477 204 G HA3 -0.069 3.891 3.960 0.001 0.000 0.477 204 G C -0.072 174.779 174.900 -0.082 0.000 1.349 204 G CA -0.820 44.346 45.100 0.109 0.000 1.000 204 G HN 0.345 nan 8.290 nan 0.000 0.605 205 K N 0.206 120.591 120.400 -0.025 0.000 2.374 205 K HA 0.115 4.436 4.320 0.001 0.000 0.196 205 K C 1.140 177.667 176.600 -0.122 0.000 1.023 205 K CA -0.034 56.201 56.287 -0.087 0.000 1.103 205 K CB 0.079 32.569 32.500 -0.018 0.000 0.848 205 K HN 0.751 nan 8.250 nan 0.000 0.528 206 H N 1.485 120.551 119.070 -0.007 0.000 2.895 206 H HA 0.000 4.557 4.556 0.001 0.000 0.371 206 H C -0.278 175.036 175.328 -0.023 0.000 1.219 206 H CA 0.043 56.083 56.048 -0.013 0.000 1.431 206 H CB 0.289 30.043 29.762 -0.013 0.000 1.414 206 H HN 0.042 nan 8.280 nan 0.000 0.617 207 D N 0.345 120.782 120.400 0.063 0.000 2.440 207 D HA 0.089 4.729 4.640 0.001 0.000 0.258 207 D C 1.385 177.701 176.300 0.027 0.000 1.092 207 D CA -0.960 53.033 54.000 -0.011 0.000 1.016 207 D CB 0.979 41.772 40.800 -0.013 0.000 1.141 207 D HN 0.593 nan 8.370 nan 0.000 0.552 208 I N -0.179 120.347 120.570 -0.073 0.000 2.335 208 I HA -0.270 3.900 4.170 0.001 0.000 0.251 208 I C 0.982 177.067 176.117 -0.054 0.000 1.129 208 I CA 1.501 62.709 61.300 -0.154 0.000 1.402 208 I CB 0.043 37.782 38.000 -0.436 0.000 1.069 208 I HN 0.265 nan 8.210 nan 0.000 0.424 209 D N -0.208 120.214 120.400 0.036 0.000 2.144 209 D HA -0.141 4.500 4.640 0.001 0.000 0.200 209 D C 2.041 178.393 176.300 0.087 0.000 0.978 209 D CA 1.736 55.828 54.000 0.153 0.000 0.833 209 D CB -0.099 40.780 40.800 0.131 0.000 0.961 209 D HN 0.382 nan 8.370 nan 0.000 0.470 210 T N 0.510 115.102 114.554 0.063 0.000 2.777 210 T HA -0.141 4.209 4.350 0.001 0.000 0.266 210 T C 2.169 176.850 174.700 -0.031 0.000 1.040 210 T CA 0.703 62.816 62.100 0.023 0.000 1.141 210 T CB -0.488 68.415 68.868 0.059 0.000 0.868 210 T HN 0.253 nan 8.240 nan 0.000 0.444 211 C N 1.591 120.904 119.300 0.021 0.000 2.429 211 C HA -0.073 4.388 4.460 0.001 0.000 0.277 211 C C 2.805 177.736 174.990 -0.098 0.000 1.262 211 C CA 1.027 60.015 59.018 -0.051 0.000 1.733 211 C CB -1.078 26.693 27.740 0.052 0.000 2.010 211 C HN 0.449 nan 8.230 nan 0.000 0.483 212 Q N 0.652 120.450 119.800 -0.003 0.000 2.050 212 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 212 Q C 2.354 178.305 176.000 -0.081 0.000 0.980 212 Q CA 1.845 57.654 55.803 0.011 0.000 0.840 212 Q CB -0.437 28.429 28.738 0.214 0.000 0.898 212 Q HN 0.587 nan 8.270 nan 0.000 0.424 213 R N -0.406 120.062 120.500 -0.053 0.000 2.070 213 R HA -0.081 4.260 4.340 0.001 0.000 0.233 213 R C 2.411 178.647 176.300 -0.106 0.000 1.137 213 R CA 1.492 57.551 56.100 -0.068 0.000 0.945 213 R CB -0.946 29.322 30.300 -0.055 0.000 0.845 213 R HN 0.158 nan 8.270 nan 0.000 0.430 214 V N -0.052 119.776 119.914 -0.143 0.000 2.343 214 V HA -0.243 3.877 4.120 0.001 0.000 0.247 214 V C 2.166 178.080 176.094 -0.301 0.000 1.051 214 V CA 2.159 64.359 62.300 -0.165 0.000 1.036 214 V CB -0.570 31.142 31.823 -0.186 0.000 0.654 214 V HN 0.318 nan 8.190 nan 0.000 0.451 215 S N -0.678 114.741 115.700 -0.469 0.000 2.359 215 S HA -0.277 4.193 4.470 0.001 0.000 0.224 215 S C 2.035 176.077 174.600 -0.930 0.000 1.035 215 S CA 1.958 59.565 58.200 -0.989 0.000 1.018 215 S CB -0.284 62.206 63.200 -1.184 0.000 0.876 215 S HN 0.752 nan 8.310 nan 0.000 0.448 216 E N 0.030 119.970 120.200 -0.433 0.000 2.077 216 E HA -0.244 4.106 4.350 0.001 0.000 0.193 216 E C 1.996 178.565 176.600 -0.051 0.000 0.989 216 E CA 1.192 57.510 56.400 -0.137 0.000 0.800 216 E CB -0.135 29.537 29.700 -0.047 0.000 0.746 216 E HN 0.592 nan 8.360 nan 0.000 0.452 217 H N -0.288 118.687 119.070 -0.158 0.000 2.321 217 H HA -0.083 4.474 4.556 0.001 0.000 0.300 217 H C 1.912 177.178 175.328 -0.105 0.000 1.087 217 H CA 1.900 57.888 56.048 -0.100 0.000 1.319 217 H CB -0.182 29.521 29.762 -0.099 0.000 1.379 217 H HN 0.041 nan 8.280 nan 0.000 0.501 218 V N -0.460 119.309 119.914 -0.241 0.000 2.270 218 V HA -0.245 3.875 4.120 0.001 0.000 0.245 218 V C 2.169 178.204 176.094 -0.098 0.000 1.043 218 V CA 1.682 63.772 62.300 -0.349 0.000 1.014 218 V CB -0.616 30.803 31.823 -0.673 0.000 0.645 218 V HN 0.539 nan 8.190 nan 0.000 0.447 219 W N 1.607 122.802 121.300 -0.176 0.000 2.358 219 W HA -0.147 4.513 4.660 0.001 0.000 0.303 219 W C 2.739 179.221 176.519 -0.062 0.000 1.208 219 W CA 1.670 58.958 57.345 -0.096 0.000 1.274 219 W CB -1.056 28.371 29.460 -0.055 0.000 1.138 219 W HN 0.379 nan 8.180 nan 0.000 0.515 220 R N 0.450 121.041 120.500 0.151 0.000 2.148 220 R HA -0.132 4.208 4.340 0.001 0.000 0.227 220 R C 1.726 178.048 176.300 0.036 0.000 1.103 220 R CA 1.736 57.882 56.100 0.078 0.000 0.983 220 R CB -0.730 29.593 30.300 0.038 0.000 0.874 220 R HN 0.031 nan 8.270 nan 0.000 0.451 221 E N 1.263 121.452 120.200 -0.018 0.000 2.158 221 E HA -0.046 4.304 4.350 0.001 0.000 0.191 221 E C 1.860 178.491 176.600 0.051 0.000 0.982 221 E CA 0.817 57.208 56.400 -0.014 0.000 0.823 221 E CB 0.097 29.751 29.700 -0.077 0.000 0.766 221 E HN 0.194 nan 8.360 nan 0.000 0.468 222 V N -0.266 119.696 119.914 0.080 0.000 2.358 222 V HA -0.214 3.906 4.120 0.001 0.000 0.246 222 V C 2.315 178.474 176.094 0.108 0.000 1.047 222 V CA 1.457 63.812 62.300 0.092 0.000 1.035 222 V CB -0.374 31.516 31.823 0.112 0.000 0.658 222 V HN 0.171 nan 8.190 nan 0.000 0.452 223 V N 0.469 120.471 119.914 0.148 0.000 2.287 223 V HA -0.289 3.831 4.120 0.001 0.000 0.248 223 V C 2.752 178.977 176.094 0.218 0.000 1.053 223 V CA 2.149 64.593 62.300 0.241 0.000 1.027 223 V CB -1.200 30.724 31.823 0.170 0.000 0.646 223 V HN 0.564 nan 8.190 nan 0.000 0.447 224 A N -0.178 122.721 122.820 0.132 0.000 1.940 224 A HA -0.159 4.162 4.320 0.001 0.000 0.219 224 A C 2.360 180.015 177.584 0.118 0.000 1.176 224 A CA 2.277 54.380 52.037 0.110 0.000 0.631 224 A CB -0.680 18.361 19.000 0.068 0.000 0.814 224 A HN 0.606 nan 8.150 nan 0.000 0.446 225 A N -0.596 122.289 122.820 0.109 0.000 1.930 225 A HA 0.134 4.455 4.320 0.001 0.000 0.215 225 A C 2.097 179.763 177.584 0.136 0.000 1.176 225 A CA 1.124 53.237 52.037 0.128 0.000 0.632 225 A CB -0.467 18.568 19.000 0.059 0.000 0.819 225 A HN 0.449 nan 8.150 nan 0.000 0.445 226 L N -0.457 120.804 121.223 0.064 0.000 2.083 226 L HA -0.223 4.118 4.340 0.001 0.000 0.209 226 L C 2.828 179.719 176.870 0.034 0.000 1.083 226 L CA 1.086 55.894 54.840 -0.053 0.000 0.752 226 L CB -0.422 41.515 42.059 -0.203 0.000 0.899 226 L HN 0.424 nan 8.230 nan 0.000 0.433 227 Q N -0.194 119.720 119.800 0.191 0.000 2.083 227 Q HA -0.142 4.198 4.340 0.001 0.000 0.198 227 Q C 2.314 178.374 176.000 0.100 0.000 0.969 227 Q CA 1.154 57.081 55.803 0.207 0.000 0.838 227 Q CB -0.207 28.663 28.738 0.221 0.000 0.900 227 Q HN 0.494 nan 8.270 nan 0.000 0.436 228 R N 0.011 120.563 120.500 0.087 0.000 2.105 228 R HA -0.099 4.242 4.340 0.001 0.000 0.239 228 R C 1.715 177.949 176.300 -0.110 0.000 1.135 228 R CA 0.984 57.081 56.100 -0.004 0.000 0.967 228 R CB -0.104 30.193 30.300 -0.005 0.000 0.861 228 R HN 0.450 nan 8.270 nan 0.000 0.442 229 H N -0.883 118.155 119.070 -0.053 0.000 2.526 229 H HA 0.102 4.658 4.556 0.001 0.000 0.274 229 H C 0.697 175.966 175.328 -0.099 0.000 0.999 229 H CA 0.534 56.531 56.048 -0.086 0.000 1.157 229 H CB 0.607 30.292 29.762 -0.129 0.000 1.407 229 H HN 0.399 nan 8.280 nan 0.000 0.568 230 G N 2.162 110.964 108.800 0.003 0.000 2.350 230 G HA2 -0.278 3.682 3.960 0.001 0.000 0.298 230 G HA3 -0.278 3.682 3.960 0.001 0.000 0.298 230 G C 0.364 175.196 174.900 -0.113 0.000 1.037 230 G CA 0.598 45.680 45.100 -0.030 0.000 1.074 230 G HN 0.344 nan 8.290 nan 0.000 0.511 231 V N 0.277 120.045 119.914 -0.243 0.000 2.963 231 V HA 0.401 4.522 4.120 0.001 0.000 0.306 231 V C 1.192 177.036 176.094 -0.416 0.000 1.077 231 V CA -0.308 61.743 62.300 -0.415 0.000 1.124 231 V CB 0.868 32.258 31.823 -0.721 0.000 0.987 231 V HN 0.357 nan 8.190 nan 0.000 0.487 232 I N 6.590 126.970 120.570 -0.316 0.000 2.281 232 I HA 0.111 4.282 4.170 0.001 0.000 0.293 232 I C 0.271 176.269 176.117 -0.199 0.000 1.085 232 I CA 0.120 61.318 61.300 -0.170 0.000 1.257 232 I CB 0.732 38.678 38.000 -0.089 0.000 1.430 232 I HN 0.868 nan 8.210 nan 0.000 0.489 233 W N 3.468 124.749 121.300 -0.032 0.000 2.342 233 W HA -0.201 4.459 4.660 0.001 0.000 0.297 233 W C 1.999 178.501 176.519 -0.027 0.000 1.213 233 W CA 0.749 58.075 57.345 -0.031 0.000 1.251 233 W CB -0.095 29.352 29.460 -0.022 0.000 1.136 233 W HN 0.478 nan 8.180 nan 0.000 0.526 234 E N -1.040 119.264 120.200 0.175 0.000 2.333 234 E HA -0.060 4.291 4.350 0.001 0.000 0.198 234 E C 1.860 178.485 176.600 0.041 0.000 1.007 234 E CA 1.243 57.701 56.400 0.098 0.000 0.845 234 E CB -0.598 29.142 29.700 0.066 0.000 0.766 234 E HN 0.189 nan 8.360 nan 0.000 0.507 235 G N -0.016 108.785 108.800 0.003 0.000 4.222 235 G HA2 0.326 4.286 3.960 0.001 0.000 0.301 235 G HA3 0.326 4.286 3.960 0.001 0.000 0.301 235 G C -0.227 174.633 174.900 -0.067 0.000 1.171 235 G CA -0.024 45.058 45.100 -0.030 0.000 0.937 235 G HN 0.283 nan 8.290 nan 0.000 0.557 236 C N -1.116 118.148 119.300 -0.060 0.000 3.171 236 C HA 0.899 5.360 4.460 0.001 0.000 0.308 236 C C -0.797 174.166 174.990 -0.044 0.000 1.334 236 C CA -1.351 57.615 59.018 -0.087 0.000 1.473 236 C CB 1.098 28.725 27.740 -0.188 0.000 1.866 236 C HN 0.136 nan 8.230 nan 0.000 0.465 237 L N 1.063 122.256 121.223 -0.050 0.000 2.371 237 L HA 0.731 5.072 4.340 0.001 0.000 0.262 237 L C -0.991 175.835 176.870 -0.074 0.000 1.006 237 L CA -0.672 54.131 54.840 -0.062 0.000 0.818 237 L CB 1.864 43.871 42.059 -0.087 0.000 1.354 237 L HN 0.727 nan 8.230 nan 0.000 0.415 238 L N 2.244 123.382 121.223 -0.142 0.000 2.329 238 L HA 0.470 4.810 4.340 0.001 0.000 0.279 238 L C -0.443 176.293 176.870 -0.222 0.000 1.014 238 L CA -0.069 54.654 54.840 -0.194 0.000 0.814 238 L CB 1.361 43.227 42.059 -0.321 0.000 1.257 238 L HN 0.547 nan 8.230 nan 0.000 0.424 239 K N 6.804 127.119 120.400 -0.143 0.000 2.679 239 K HA 0.478 4.798 4.320 0.001 0.000 0.188 239 K C -2.773 173.809 176.600 -0.030 0.000 1.055 239 K CA -1.546 54.691 56.287 -0.084 0.000 1.006 239 K CB 0.938 33.452 32.500 0.025 0.000 1.317 239 K HN 0.412 nan 8.250 nan 0.000 0.584 240 P HA 0.150 nan 4.420 nan 0.000 0.287 240 P C -1.140 176.383 177.300 0.371 0.000 1.296 240 P CA -0.588 62.546 63.100 0.056 0.000 0.811 240 P CB 0.851 32.305 31.700 -0.410 0.000 1.211 241 N N 0.093 119.126 118.700 0.556 0.000 2.508 241 N HA 0.234 4.974 4.740 0.001 0.000 0.285 241 N C -0.015 175.824 175.510 0.549 0.000 1.144 241 N CA -0.470 52.869 53.050 0.481 0.000 0.978 241 N CB 0.702 39.411 38.487 0.371 0.000 1.180 241 N HN 0.369 nan 8.380 nan 0.000 0.484 242 M N 0.580 120.382 119.600 0.337 0.000 2.247 242 M HA 0.155 4.636 4.480 0.001 0.000 0.326 242 M C -0.169 176.222 176.300 0.151 0.000 1.134 242 M CA -0.772 54.622 55.300 0.158 0.000 1.136 242 M CB 1.250 33.815 32.600 -0.057 0.000 1.454 242 M HN 0.230 nan 8.290 nan 0.000 0.467 243 V N 3.534 123.505 119.914 0.096 0.000 2.389 243 V HA 0.342 4.463 4.120 0.001 0.000 0.264 243 V C -0.008 176.049 176.094 -0.062 0.000 1.049 243 V CA -0.354 61.967 62.300 0.035 0.000 0.932 243 V CB 0.166 32.034 31.823 0.076 0.000 1.011 243 V HN 0.689 nan 8.190 nan 0.000 0.475 244 V N 3.907 123.797 119.914 -0.040 0.000 3.181 244 V HA 0.783 4.904 4.120 0.001 0.000 0.308 244 V C -3.004 173.060 176.094 -0.050 0.000 1.214 244 V CA -2.799 59.449 62.300 -0.088 0.000 1.053 244 V CB 2.350 34.164 31.823 -0.015 0.000 1.069 244 V HN 0.534 nan 8.190 nan 0.000 0.441 245 P HA 0.353 nan 4.420 nan 0.000 0.272 245 P C 0.229 177.425 177.300 -0.174 0.000 1.230 245 P CA 0.556 63.585 63.100 -0.118 0.000 0.788 245 P CB 0.426 32.055 31.700 -0.119 0.000 0.949 246 G N 0.796 109.314 108.800 -0.470 0.000 2.491 246 G HA2 0.223 4.184 3.960 0.001 0.000 0.238 246 G HA3 0.223 4.184 3.960 0.001 0.000 0.238 246 G C 1.210 175.959 174.900 -0.252 0.000 1.277 246 G CA 0.182 44.898 45.100 -0.640 0.000 0.851 246 G HN 0.521 nan 8.290 nan 0.000 0.573 247 A N 1.132 123.874 122.820 -0.131 0.000 1.978 247 A HA -0.041 4.280 4.320 0.001 0.000 0.220 247 A C 1.809 179.352 177.584 -0.067 0.000 1.170 247 A CA 1.853 53.852 52.037 -0.063 0.000 0.636 247 A CB -0.118 18.870 19.000 -0.019 0.000 0.810 247 A HN 0.572 nan 8.150 nan 0.000 0.448 248 E N -0.457 119.692 120.200 -0.084 0.000 2.496 248 E HA 0.103 4.453 4.350 0.001 0.000 0.200 248 E C 1.413 177.967 176.600 -0.077 0.000 1.016 248 E CA 0.512 56.875 56.400 -0.062 0.000 0.962 248 E CB 0.238 29.916 29.700 -0.037 0.000 1.071 248 E HN 0.671 nan 8.360 nan 0.000 0.457 249 S N -1.011 114.620 115.700 -0.114 0.000 2.527 249 S HA 0.119 4.589 4.470 0.001 0.000 0.222 249 S C 1.885 176.444 174.600 -0.068 0.000 0.985 249 S CA 0.281 58.418 58.200 -0.106 0.000 0.921 249 S CB -0.037 63.070 63.200 -0.156 0.000 0.772 249 S HN 0.323 nan 8.310 nan 0.000 0.529 250 G N 1.077 109.842 108.800 -0.058 0.000 2.168 250 G HA2 -0.283 3.677 3.960 0.001 0.000 0.263 250 G HA3 -0.283 3.677 3.960 0.001 0.000 0.263 250 G C -0.050 174.828 174.900 -0.038 0.000 0.977 250 G CA 0.663 45.739 45.100 -0.040 0.000 0.659 250 G HN 0.622 nan 8.290 nan 0.000 0.533 251 K N -0.071 120.299 120.400 -0.050 0.000 2.166 251 K HA 0.707 5.027 4.320 0.001 0.000 0.245 251 K C -0.353 176.223 176.600 -0.040 0.000 0.967 251 K CA -0.462 55.797 56.287 -0.045 0.000 0.863 251 K CB 1.618 34.084 32.500 -0.058 0.000 1.107 251 K HN 0.089 nan 8.250 nan 0.000 0.436 252 T N 0.409 114.945 114.554 -0.030 0.000 2.893 252 T HA 0.601 4.952 4.350 0.001 0.000 0.291 252 T C -1.215 173.468 174.700 -0.028 0.000 1.028 252 T CA -0.831 61.263 62.100 -0.010 0.000 0.995 252 T CB 1.798 70.672 68.868 0.010 0.000 1.051 252 T HN 0.641 nan 8.240 nan 0.000 0.470 253 A N 1.519 124.323 122.820 -0.027 0.000 2.355 253 A HA 0.874 5.194 4.320 0.001 0.000 0.317 253 A C 0.101 177.656 177.584 -0.049 0.000 1.094 253 A CA -0.866 51.115 52.037 -0.092 0.000 0.764 253 A CB 0.866 19.739 19.000 -0.212 0.000 1.230 253 A HN 1.124 nan 8.150 nan 0.000 0.448 254 A N 3.381 126.176 122.820 -0.042 0.000 2.425 254 A HA 0.559 4.880 4.320 0.001 0.000 0.249 254 A C -1.495 176.068 177.584 -0.036 0.000 1.084 254 A CA -1.128 50.916 52.037 0.012 0.000 0.781 254 A CB -0.256 18.752 19.000 0.014 0.000 1.019 254 A HN 0.569 nan 8.150 nan 0.000 0.490 255 P HA -0.211 nan 4.420 nan 0.000 0.217 255 P C 0.752 178.037 177.300 -0.024 0.000 1.151 255 P CA 1.797 64.942 63.100 0.074 0.000 0.849 255 P CB 0.203 32.045 31.700 0.236 0.000 0.787 256 E N -0.964 119.247 120.200 0.018 0.000 2.150 256 E HA -0.182 4.169 4.350 0.001 0.000 0.193 256 E C 2.106 178.737 176.600 0.052 0.000 0.985 256 E CA 0.917 57.339 56.400 0.037 0.000 0.814 256 E CB -0.804 28.919 29.700 0.039 0.000 0.752 256 E HN 0.397 nan 8.360 nan 0.000 0.466 257 Q N 0.448 120.255 119.800 0.013 0.000 2.083 257 Q HA -0.091 4.249 4.340 0.001 0.000 0.198 257 Q C 2.026 178.055 176.000 0.048 0.000 0.969 257 Q CA 1.147 56.994 55.803 0.073 0.000 0.838 257 Q CB 0.157 28.874 28.738 -0.035 0.000 0.900 257 Q HN 0.191 nan 8.270 nan 0.000 0.436 258 V N 1.200 120.997 119.914 -0.194 0.000 2.407 258 V HA -0.280 3.840 4.120 0.001 0.000 0.248 258 V C 2.367 178.390 176.094 -0.118 0.000 1.055 258 V CA 1.807 63.922 62.300 -0.309 0.000 1.049 258 V CB -1.012 30.310 31.823 -0.834 0.000 0.662 258 V HN 0.506 nan 8.190 nan 0.000 0.455 259 A N -0.481 122.304 122.820 -0.058 0.000 1.873 259 A HA -0.285 4.035 4.320 0.001 0.000 0.215 259 A C 2.115 179.762 177.584 0.105 0.000 1.186 259 A CA 2.230 54.280 52.037 0.021 0.000 0.616 259 A CB -0.839 18.190 19.000 0.049 0.000 0.823 259 A HN 0.719 nan 8.150 nan 0.000 0.442 260 H N -1.771 117.347 119.070 0.081 0.000 2.290 260 H HA -0.196 4.360 4.556 0.001 0.000 0.298 260 H C 1.805 177.200 175.328 0.113 0.000 1.087 260 H CA 2.441 58.546 56.048 0.094 0.000 1.291 260 H CB -0.415 29.409 29.762 0.102 0.000 1.369 260 H HN 0.509 nan 8.280 nan 0.000 0.492 261 Y N 0.105 120.352 120.300 -0.090 0.000 2.145 261 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 261 Y C 2.972 178.840 175.900 -0.055 0.000 1.145 261 Y CA 1.819 59.851 58.100 -0.112 0.000 1.148 261 Y CB -0.787 37.650 38.460 -0.039 0.000 0.981 261 Y HN 0.260 nan 8.280 nan 0.000 0.507 262 T N -0.616 114.035 114.554 0.162 0.000 2.708 262 T HA -0.159 4.191 4.350 0.001 0.000 0.266 262 T C 2.128 176.963 174.700 0.226 0.000 1.037 262 T CA 1.733 63.951 62.100 0.198 0.000 1.146 262 T CB -0.755 68.167 68.868 0.091 0.000 0.865 262 T HN 0.100 nan 8.240 nan 0.000 0.435 263 V N 1.639 121.640 119.914 0.145 0.000 2.515 263 V HA -0.109 4.011 4.120 0.001 0.000 0.250 263 V C 2.394 178.546 176.094 0.097 0.000 1.058 263 V CA 1.544 63.940 62.300 0.159 0.000 1.064 263 V CB -0.638 31.258 31.823 0.122 0.000 0.675 263 V HN 0.486 nan 8.190 nan 0.000 0.461 264 M N -0.132 119.446 119.600 -0.038 0.000 2.175 264 M HA -0.164 4.317 4.480 0.001 0.000 0.264 264 M C 2.122 178.430 176.300 0.012 0.000 1.063 264 M CA 2.046 57.283 55.300 -0.105 0.000 1.119 264 M CB -0.235 32.147 32.600 -0.363 0.000 1.377 264 M HN 0.402 nan 8.290 nan 0.000 0.415 265 T N 1.514 116.123 114.554 0.091 0.000 2.732 265 T HA -0.068 4.282 4.350 0.001 0.000 0.261 265 T C 1.778 176.669 174.700 0.317 0.000 1.040 265 T CA 1.399 63.611 62.100 0.186 0.000 1.145 265 T CB -0.428 68.561 68.868 0.201 0.000 0.866 265 T HN 0.369 nan 8.240 nan 0.000 0.427 266 L N 0.953 122.391 121.223 0.358 0.000 2.043 266 L HA -0.173 4.167 4.340 0.001 0.000 0.212 266 L C 3.046 180.033 176.870 0.195 0.000 1.075 266 L CA 1.425 56.381 54.840 0.193 0.000 0.752 266 L CB -0.690 41.396 42.059 0.045 0.000 0.891 266 L HN 0.267 nan 8.230 nan 0.000 0.432 267 A N -0.154 122.801 122.820 0.224 0.000 1.933 267 A HA -0.203 4.117 4.320 0.001 0.000 0.218 267 A C 2.324 179.971 177.584 0.105 0.000 1.175 267 A CA 1.515 53.662 52.037 0.182 0.000 0.628 267 A CB -0.433 18.633 19.000 0.110 0.000 0.814 267 A HN 0.314 nan 8.150 nan 0.000 0.444 268 R N -0.952 119.604 120.500 0.093 0.000 2.276 268 R HA -0.014 4.327 4.340 0.001 0.000 0.203 268 R C 1.914 178.257 176.300 0.072 0.000 1.017 268 R CA 1.518 57.656 56.100 0.063 0.000 1.010 268 R CB -0.021 30.306 30.300 0.045 0.000 0.900 268 R HN 0.764 nan 8.270 nan 0.000 0.469 269 T N -3.885 110.733 114.554 0.106 0.000 3.028 269 T HA 0.252 4.603 4.350 0.001 0.000 0.250 269 T C 0.639 175.363 174.700 0.040 0.000 0.979 269 T CA -0.334 61.825 62.100 0.098 0.000 1.004 269 T CB 0.375 69.361 68.868 0.197 0.000 1.120 269 T HN -0.191 nan 8.240 nan 0.000 0.482 270 M N 4.026 123.641 119.600 0.024 0.000 2.185 270 M HA 0.428 4.909 4.480 0.001 0.000 0.357 270 M C -2.466 173.794 176.300 -0.067 0.000 1.260 270 M CA -3.260 52.010 55.300 -0.050 0.000 1.124 270 M CB 0.357 32.882 32.600 -0.125 0.000 1.600 270 M HN 0.146 nan 8.290 nan 0.000 0.467 271 P HA 0.142 nan 4.420 nan 0.000 0.272 271 P C 0.183 177.373 177.300 -0.183 0.000 1.223 271 P CA -0.087 62.800 63.100 -0.355 0.000 0.784 271 P CB 0.453 31.665 31.700 -0.813 0.000 0.923 272 A N 2.513 125.249 122.820 -0.141 0.000 2.024 272 A HA -0.210 4.110 4.320 0.001 0.000 0.220 272 A C 2.016 179.563 177.584 -0.061 0.000 1.164 272 A CA 1.759 53.740 52.037 -0.092 0.000 0.643 272 A CB -1.032 17.900 19.000 -0.113 0.000 0.806 272 A HN 0.521 nan 8.150 nan 0.000 0.451 273 M N -0.872 118.661 119.600 -0.111 0.000 2.476 273 M HA 0.156 4.636 4.480 0.001 0.000 0.262 273 M C 0.642 176.997 176.300 0.093 0.000 1.079 273 M CA 0.111 55.396 55.300 -0.025 0.000 1.104 273 M CB -0.785 31.791 32.600 -0.040 0.000 1.409 273 M HN 0.274 nan 8.290 nan 0.000 0.467 274 L N 2.178 123.470 121.223 0.114 0.000 2.667 274 L HA 0.042 4.383 4.340 0.001 0.000 0.278 274 L C -1.873 175.129 176.870 0.220 0.000 1.217 274 L CA -0.270 54.709 54.840 0.232 0.000 0.935 274 L CB 0.052 42.206 42.059 0.158 0.000 1.193 274 L HN 0.126 nan 8.230 nan 0.000 0.493 275 P HA 0.063 nan 4.420 nan 0.000 0.214 275 P C 0.025 177.415 177.300 0.149 0.000 1.162 275 P CA 1.155 64.325 63.100 0.116 0.000 0.879 275 P CB 0.145 31.878 31.700 0.054 0.000 0.786 276 G N -2.378 106.476 108.800 0.089 0.000 2.692 276 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 276 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 276 G C -2.042 172.787 174.900 -0.118 0.000 1.423 276 G CA -0.312 44.840 45.100 0.086 0.000 0.843 276 G HN -0.127 nan 8.290 nan 0.000 0.486 277 V N 1.976 121.751 119.914 -0.232 0.000 2.447 277 V HA 0.453 4.574 4.120 0.001 0.000 0.292 277 V C -0.636 175.116 176.094 -0.570 0.000 1.021 277 V CA -0.700 61.297 62.300 -0.505 0.000 0.850 277 V CB 1.512 32.893 31.823 -0.737 0.000 1.005 277 V HN 0.697 nan 8.190 nan 0.000 0.426 278 M N 5.432 124.765 119.600 -0.445 0.000 2.036 278 M HA 0.515 4.995 4.480 0.001 0.000 0.337 278 M C -0.636 175.520 176.300 -0.240 0.000 1.012 278 M CA -0.574 54.527 55.300 -0.331 0.000 0.962 278 M CB 0.305 32.778 32.600 -0.212 0.000 1.423 278 M HN 0.320 nan 8.290 nan 0.000 0.405 279 F N 3.602 123.566 119.950 0.024 0.000 2.553 279 F HA 0.190 4.717 4.527 0.001 0.000 0.356 279 F C 0.721 176.708 175.800 0.313 0.000 1.142 279 F CA -0.425 57.674 58.000 0.165 0.000 1.322 279 F CB 0.156 39.303 39.000 0.244 0.000 1.126 279 F HN 0.481 nan 8.300 nan 0.000 0.599 280 L N 0.128 121.664 121.223 0.523 0.000 2.379 280 L HA 0.555 4.895 4.340 0.001 0.000 0.269 280 L C 0.798 177.911 176.870 0.404 0.000 1.084 280 L CA -0.237 54.865 54.840 0.437 0.000 0.802 280 L CB 1.074 43.309 42.059 0.293 0.000 1.175 280 L HN 0.611 nan 8.230 nan 0.000 0.448 281 S N 0.600 116.439 115.700 0.231 0.000 2.404 281 S HA 0.161 4.631 4.470 0.001 0.000 0.223 281 S C 1.319 175.912 174.600 -0.011 0.000 1.040 281 S CA 0.189 58.318 58.200 -0.118 0.000 0.957 281 S CB -1.210 61.729 63.200 -0.435 0.000 0.826 281 S HN 1.331 nan 8.310 nan 0.000 0.491 282 G N 1.550 110.383 108.800 0.055 0.000 2.629 282 G HA2 0.216 4.177 3.960 0.001 0.000 0.334 282 G HA3 0.216 4.177 3.960 0.001 0.000 0.334 282 G C 1.055 175.981 174.900 0.043 0.000 0.169 282 G CA 0.176 45.313 45.100 0.062 0.000 1.174 282 G HN 1.667 nan 8.290 nan 0.000 0.506 283 G N 1.463 110.270 108.800 0.012 0.000 2.397 283 G HA2 -0.227 3.733 3.960 0.001 0.000 0.211 283 G HA3 -0.227 3.733 3.960 0.001 0.000 0.211 283 G C 0.669 175.553 174.900 -0.027 0.000 1.077 283 G CA 0.032 45.135 45.100 0.006 0.000 0.649 283 G HN 1.152 nan 8.290 nan 0.000 0.511 284 L N 2.593 123.785 121.223 -0.051 0.000 2.461 284 L HA 0.491 4.831 4.340 0.001 0.000 0.272 284 L C 1.501 178.278 176.870 -0.156 0.000 1.197 284 L CA 0.117 54.889 54.840 -0.113 0.000 0.836 284 L CB 0.984 42.947 42.059 -0.160 0.000 1.105 284 L HN 0.568 nan 8.230 nan 0.000 0.477 285 S N 0.405 116.002 115.700 -0.171 0.000 2.614 285 S HA 0.131 4.601 4.470 0.001 0.000 0.265 285 S C 0.804 175.283 174.600 -0.201 0.000 1.303 285 S CA -0.775 57.336 58.200 -0.149 0.000 1.000 285 S CB 1.192 64.319 63.200 -0.121 0.000 0.935 285 S HN 0.669 nan 8.310 nan 0.000 0.551 286 E N 0.162 120.274 120.200 -0.147 0.000 2.114 286 E HA -0.166 4.185 4.350 0.001 0.000 0.199 286 E C 1.850 178.334 176.600 -0.193 0.000 1.008 286 E CA 1.585 57.892 56.400 -0.155 0.000 0.810 286 E CB -0.418 29.243 29.700 -0.064 0.000 0.739 286 E HN 0.514 nan 8.360 nan 0.000 0.456 287 V N 1.039 120.857 119.914 -0.160 0.000 2.323 287 V HA -0.248 3.872 4.120 0.001 0.000 0.244 287 V C 2.247 178.153 176.094 -0.313 0.000 1.041 287 V CA 1.701 63.901 62.300 -0.167 0.000 1.025 287 V CB -0.493 31.290 31.823 -0.068 0.000 0.656 287 V HN 0.245 nan 8.190 nan 0.000 0.451 288 Q N 0.034 119.598 119.800 -0.394 0.000 2.112 288 Q HA -0.247 4.093 4.340 0.001 0.000 0.206 288 Q C 2.427 177.969 176.000 -0.762 0.000 0.987 288 Q CA 1.921 57.278 55.803 -0.744 0.000 0.858 288 Q CB -0.484 27.785 28.738 -0.781 0.000 0.905 288 Q HN 0.677 nan 8.270 nan 0.000 0.420 289 A N 0.684 123.199 122.820 -0.509 0.000 1.892 289 A HA -0.243 4.078 4.320 0.001 0.000 0.218 289 A C 2.304 179.748 177.584 -0.233 0.000 1.188 289 A CA 2.026 53.819 52.037 -0.408 0.000 0.631 289 A CB -0.684 17.891 19.000 -0.707 0.000 0.822 289 A HN 0.298 nan 8.150 nan 0.000 0.447 290 S N -0.321 115.167 115.700 -0.353 0.000 2.345 290 S HA -0.161 4.310 4.470 0.001 0.000 0.220 290 S C 1.876 176.085 174.600 -0.650 0.000 1.031 290 S CA 1.488 59.366 58.200 -0.536 0.000 0.996 290 S CB -0.400 62.313 63.200 -0.812 0.000 0.882 290 S HN 0.700 nan 8.310 nan 0.000 0.445 291 E N 0.245 120.096 120.200 -0.582 0.000 2.038 291 E HA -0.177 4.174 4.350 0.001 0.000 0.195 291 E C 1.969 178.583 176.600 0.023 0.000 1.000 291 E CA 1.422 57.673 56.400 -0.249 0.000 0.803 291 E CB -0.302 29.339 29.700 -0.100 0.000 0.750 291 E HN 0.480 nan 8.360 nan 0.000 0.448 292 Y N 0.399 120.621 120.300 -0.129 0.000 2.181 292 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 292 Y C 2.318 178.154 175.900 -0.106 0.000 1.146 292 Y CA 0.531 58.568 58.100 -0.105 0.000 1.164 292 Y CB -1.004 37.379 38.460 -0.129 0.000 0.982 292 Y HN 0.104 nan 8.280 nan 0.000 0.515 293 L N 0.909 122.178 121.223 0.075 0.000 2.017 293 L HA -0.225 4.116 4.340 0.001 0.000 0.208 293 L C 2.038 178.942 176.870 0.056 0.000 1.073 293 L CA 2.141 57.021 54.840 0.066 0.000 0.745 293 L CB -1.177 40.958 42.059 0.127 0.000 0.894 293 L HN 0.198 nan 8.230 nan 0.000 0.432 294 N N -0.324 118.389 118.700 0.021 0.000 2.069 294 N HA -0.187 4.553 4.740 0.001 0.000 0.191 294 N C 1.834 177.397 175.510 0.088 0.000 1.031 294 N CA 1.785 54.875 53.050 0.067 0.000 0.852 294 N CB -0.317 38.234 38.487 0.107 0.000 1.018 294 N HN 0.473 nan 8.380 nan 0.000 0.423 295 A N 0.424 123.299 122.820 0.093 0.000 1.940 295 A HA -0.102 4.218 4.320 0.001 0.000 0.219 295 A C 2.297 179.924 177.584 0.072 0.000 1.176 295 A CA 1.299 53.388 52.037 0.088 0.000 0.631 295 A CB -0.846 18.207 19.000 0.088 0.000 0.814 295 A HN 0.440 nan 8.150 nan 0.000 0.446 296 I N -0.040 120.566 120.570 0.060 0.000 2.286 296 I HA -0.203 3.967 4.170 0.001 0.000 0.248 296 I C 1.273 177.446 176.117 0.092 0.000 1.115 296 I CA 0.928 62.271 61.300 0.072 0.000 1.392 296 I CB -0.312 37.723 38.000 0.059 0.000 1.065 296 I HN 0.282 nan 8.210 nan 0.000 0.418 297 N N 1.211 119.961 118.700 0.082 0.000 2.421 297 N HA 0.005 4.746 4.740 0.001 0.000 0.201 297 N C 0.418 175.967 175.510 0.066 0.000 1.198 297 N CA 0.411 53.502 53.050 0.068 0.000 0.838 297 N CB 0.008 38.527 38.487 0.054 0.000 1.011 297 N HN 0.418 nan 8.380 nan 0.000 0.463 298 N N -0.739 118.003 118.700 0.070 0.000 2.167 298 N HA -0.022 4.719 4.740 0.001 0.000 0.234 298 N C -0.444 175.105 175.510 0.064 0.000 1.312 298 N CA -0.005 53.083 53.050 0.064 0.000 0.861 298 N CB 0.943 39.471 38.487 0.067 0.000 1.217 298 N HN -0.063 nan 8.380 nan 0.000 0.504 299 S N 2.332 118.076 115.700 0.072 0.000 2.549 299 S HA 0.220 4.691 4.470 0.001 0.000 0.279 299 S C -1.462 173.177 174.600 0.066 0.000 1.321 299 S CA -0.832 57.416 58.200 0.081 0.000 1.054 299 S CB 1.000 64.257 63.200 0.095 0.000 0.899 299 S HN 0.105 nan 8.310 nan 0.000 0.497 300 P HA 0.182 nan 4.420 nan 0.000 0.257 300 P C -0.145 177.182 177.300 0.045 0.000 1.281 300 P CA 0.064 63.193 63.100 0.048 0.000 0.826 300 P CB 0.068 31.794 31.700 0.045 0.000 1.237 301 L N 2.087 123.344 121.223 0.058 0.000 2.439 301 L HA 0.364 4.704 4.340 0.001 0.000 0.259 301 L C -1.715 175.163 176.870 0.014 0.000 1.129 301 L CA -2.441 52.425 54.840 0.042 0.000 0.803 301 L CB -0.016 42.071 42.059 0.047 0.000 1.161 301 L HN -0.156 nan 8.230 nan 0.000 0.462 302 P HA 0.074 nan 4.420 nan 0.000 0.267 302 P C -1.258 175.990 177.300 -0.088 0.000 1.205 302 P CA -0.083 62.986 63.100 -0.053 0.000 0.765 302 P CB 0.346 32.014 31.700 -0.053 0.000 0.828 303 R N 3.218 123.605 120.500 -0.187 0.000 3.207 303 R HA 0.237 4.577 4.340 0.001 0.000 0.238 303 R C -2.499 173.520 176.300 -0.468 0.000 1.724 303 R CA -1.173 54.710 56.100 -0.361 0.000 1.079 303 R CB 0.156 30.439 30.300 -0.028 0.000 1.503 303 R HN 0.183 nan 8.270 nan 0.000 0.471 304 P HA -0.055 nan 4.420 nan 0.000 0.231 304 P C -0.352 176.773 177.300 -0.292 0.000 1.168 304 P CA 0.712 63.568 63.100 -0.406 0.000 0.779 304 P CB 0.094 31.584 31.700 -0.350 0.000 0.844 305 Y N -0.929 119.380 120.300 0.015 0.000 2.307 305 Y HA 0.449 5.000 4.550 0.001 0.000 0.324 305 Y C 0.506 176.450 175.900 0.072 0.000 1.238 305 Y CA -2.793 55.328 58.100 0.035 0.000 1.280 305 Y CB -0.615 37.841 38.460 -0.007 0.000 1.248 305 Y HN -0.266 nan 8.280 nan 0.000 0.508 306 F N 3.178 123.203 119.950 0.125 0.000 2.578 306 F HA 0.281 4.809 4.527 0.001 0.000 0.381 306 F C -0.724 175.105 175.800 0.049 0.000 1.069 306 F CA -0.647 57.383 58.000 0.050 0.000 1.231 306 F CB 0.081 39.072 39.000 -0.015 0.000 1.086 306 F HN 0.451 nan 8.300 nan 0.000 0.564 307 L N 7.029 128.004 121.223 -0.415 0.000 2.295 307 L HA 0.368 4.708 4.340 0.001 0.000 0.281 307 L C 0.046 176.620 176.870 -0.493 0.000 1.018 307 L CA -0.131 54.535 54.840 -0.289 0.000 0.841 307 L CB 0.987 43.073 42.059 0.044 0.000 1.218 307 L HN 0.739 nan 8.230 nan 0.000 0.424 308 S N 2.422 117.834 115.700 -0.479 0.000 3.255 308 S HA 0.732 5.202 4.470 0.001 0.000 0.305 308 S C -1.019 173.517 174.600 -0.107 0.000 1.067 308 S CA -0.461 57.529 58.200 -0.351 0.000 0.966 308 S CB 1.111 63.991 63.200 -0.534 0.000 1.366 308 S HN 0.301 nan 8.310 nan 0.000 0.717 309 F N 0.060 119.859 119.950 -0.252 0.000 2.598 309 F HA 0.875 5.403 4.527 0.001 0.000 0.327 309 F C -0.119 175.484 175.800 -0.329 0.000 1.057 309 F CA -0.852 56.857 58.000 -0.485 0.000 0.957 309 F CB 1.748 40.035 39.000 -1.189 0.000 1.278 309 F HN 0.352 nan 8.300 nan 0.000 0.484 310 S N 1.432 117.088 115.700 -0.073 0.000 2.605 310 S HA 0.391 4.861 4.470 0.001 0.000 0.142 310 S C -1.799 173.015 174.600 0.355 0.000 1.452 310 S CA -0.418 57.842 58.200 0.100 0.000 1.240 310 S CB -0.657 62.580 63.200 0.062 0.000 1.538 310 S HN 0.514 nan 8.310 nan 0.000 0.394 311 Y N 0.849 121.388 120.300 0.397 0.000 2.335 311 Y HA 0.780 5.330 4.550 0.001 0.000 0.323 311 Y C 0.992 177.015 175.900 0.205 0.000 1.224 311 Y CA -0.698 57.556 58.100 0.256 0.000 1.241 311 Y CB 1.209 39.777 38.460 0.180 0.000 1.235 311 Y HN 0.457 nan 8.280 nan 0.000 0.492 312 A N 2.278 125.287 122.820 0.316 0.000 2.007 312 A HA 0.199 4.520 4.320 0.001 0.000 0.200 312 A C 2.040 179.721 177.584 0.162 0.000 2.019 312 A CA 0.021 52.179 52.037 0.202 0.000 1.002 312 A CB -0.181 18.912 19.000 0.155 0.000 1.213 312 A HN 0.704 nan 8.150 nan 0.000 0.635 313 R N 0.174 120.742 120.500 0.114 0.000 2.082 313 R HA -0.115 4.225 4.340 0.001 0.000 0.234 313 R C 2.225 178.548 176.300 0.037 0.000 1.136 313 R CA 1.589 57.730 56.100 0.069 0.000 0.935 313 R CB -0.517 29.800 30.300 0.027 0.000 0.842 313 R HN 0.505 nan 8.270 nan 0.000 0.430 314 A N 0.232 123.021 122.820 -0.052 0.000 2.245 314 A HA -0.127 4.193 4.320 0.001 0.000 0.217 314 A C 1.813 179.402 177.584 0.009 0.000 1.171 314 A CA 1.236 53.186 52.037 -0.144 0.000 0.688 314 A CB -0.255 18.413 19.000 -0.553 0.000 0.781 314 A HN 0.280 nan 8.150 nan 0.000 0.479 315 L N -2.726 118.580 121.223 0.139 0.000 2.749 315 L HA 0.089 4.429 4.340 0.001 0.000 0.242 315 L C 2.083 179.112 176.870 0.265 0.000 1.103 315 L CA 0.331 55.312 54.840 0.236 0.000 0.906 315 L CB 0.209 42.481 42.059 0.355 0.000 1.228 315 L HN 0.394 nan 8.230 nan 0.000 0.517 316 Q N -1.676 118.227 119.800 0.172 0.000 2.316 316 Q HA 0.121 4.462 4.340 0.001 0.000 0.235 316 Q C 1.941 178.033 176.000 0.153 0.000 0.863 316 Q CA 0.083 55.974 55.803 0.146 0.000 0.939 316 Q CB 0.819 29.645 28.738 0.147 0.000 1.108 316 Q HN 0.196 nan 8.270 nan 0.000 0.522 317 S N 1.265 117.037 115.700 0.120 0.000 2.444 317 S HA -0.228 4.243 4.470 0.001 0.000 0.225 317 S C 2.028 176.691 174.600 0.105 0.000 1.042 317 S CA 1.828 60.085 58.200 0.095 0.000 1.132 317 S CB -0.399 62.833 63.200 0.054 0.000 1.099 317 S HN 0.318 nan 8.310 nan 0.000 0.417 318 S N 1.438 117.199 115.700 0.102 0.000 2.387 318 S HA -0.156 4.315 4.470 0.001 0.000 0.230 318 S C 2.170 176.851 174.600 0.135 0.000 1.035 318 S CA 1.094 59.358 58.200 0.107 0.000 1.014 318 S CB -0.659 62.608 63.200 0.112 0.000 0.836 318 S HN 0.601 nan 8.310 nan 0.000 0.466 319 A N 1.329 124.250 122.820 0.168 0.000 1.908 319 A HA -0.058 4.263 4.320 0.001 0.000 0.218 319 A C 2.128 179.835 177.584 0.205 0.000 1.181 319 A CA 1.283 53.430 52.037 0.182 0.000 0.627 319 A CB -0.736 18.370 19.000 0.176 0.000 0.818 319 A HN 0.467 nan 8.150 nan 0.000 0.445 320 L N -0.790 120.560 121.223 0.212 0.000 2.046 320 L HA -0.206 4.135 4.340 0.001 0.000 0.208 320 L C 2.627 179.606 176.870 0.181 0.000 1.077 320 L CA 1.949 56.951 54.840 0.269 0.000 0.747 320 L CB -0.412 41.778 42.059 0.217 0.000 0.896 320 L HN 0.511 nan 8.230 nan 0.000 0.432 321 K N 0.458 120.928 120.400 0.117 0.000 2.103 321 K HA -0.181 4.139 4.320 0.001 0.000 0.207 321 K C 1.973 178.612 176.600 0.066 0.000 1.048 321 K CA 1.473 57.799 56.287 0.064 0.000 0.930 321 K CB -0.057 32.474 32.500 0.051 0.000 0.716 321 K HN 0.269 nan 8.250 nan 0.000 0.444 322 A N -0.234 122.653 122.820 0.112 0.000 1.975 322 A HA -0.066 4.254 4.320 0.001 0.000 0.215 322 A C 1.826 179.508 177.584 0.164 0.000 1.170 322 A CA 0.771 52.876 52.037 0.112 0.000 0.656 322 A CB -0.799 18.272 19.000 0.118 0.000 0.821 322 A HN 0.688 nan 8.150 nan 0.000 0.449 323 W N 0.619 121.914 121.300 -0.008 0.000 2.409 323 W HA 0.141 4.801 4.660 0.001 0.000 0.299 323 W C 1.606 178.088 176.519 -0.062 0.000 1.203 323 W CA 1.560 58.888 57.345 -0.029 0.000 1.298 323 W CB -0.510 28.932 29.460 -0.029 0.000 1.127 323 W HN 0.604 nan 8.180 nan 0.000 0.528 324 G N 0.092 108.758 108.800 -0.223 0.000 2.200 324 G HA2 -0.188 3.773 3.960 0.001 0.000 0.267 324 G HA3 -0.188 3.773 3.960 0.001 0.000 0.267 324 G C 1.353 175.733 174.900 -0.866 0.000 0.993 324 G CA 1.263 46.105 45.100 -0.430 0.000 0.701 324 G HN 1.532 nan 8.290 nan 0.000 0.524 325 G N -1.604 106.085 108.800 -1.852 0.000 2.162 325 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 325 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 325 G C 0.385 174.542 174.900 -1.238 0.000 0.976 325 G CA 1.133 44.920 45.100 -2.187 0.000 0.655 325 G HN 1.067 nan 8.290 nan 0.000 0.533 326 K N 0.190 120.050 120.400 -0.899 0.000 2.130 326 K HA 0.463 4.784 4.320 0.001 0.000 0.268 326 K C 0.853 177.470 176.600 0.029 0.000 0.983 326 K CA -0.515 55.587 56.287 -0.308 0.000 0.893 326 K CB 1.978 34.361 32.500 -0.196 0.000 1.066 326 K HN 0.158 nan 8.250 nan 0.000 0.450 327 E N 1.525 121.776 120.200 0.086 0.000 2.204 327 E HA -0.134 4.217 4.350 0.001 0.000 0.194 327 E C 1.020 177.702 176.600 0.137 0.000 0.989 327 E CA 1.334 57.836 56.400 0.170 0.000 0.824 327 E CB 0.094 29.856 29.700 0.103 0.000 0.756 327 E HN 0.579 nan 8.360 nan 0.000 0.477 328 S N -1.668 114.079 115.700 0.078 0.000 2.701 328 S HA 0.151 4.622 4.470 0.001 0.000 0.220 328 S C 1.427 176.078 174.600 0.084 0.000 0.954 328 S CA 0.173 58.410 58.200 0.063 0.000 0.936 328 S CB 0.512 63.726 63.200 0.024 0.000 0.777 328 S HN 0.258 nan 8.310 nan 0.000 0.518 329 G N 0.424 109.317 108.800 0.156 0.000 3.274 329 G HA2 0.340 4.300 3.960 0.001 0.000 0.250 329 G HA3 0.340 4.300 3.960 0.001 0.000 0.250 329 G C 0.901 175.988 174.900 0.312 0.000 1.024 329 G CA -0.250 44.971 45.100 0.203 0.000 0.840 329 G HN 0.436 nan 8.290 nan 0.000 0.522 330 L N 0.738 122.122 121.223 0.268 0.000 2.046 330 L HA -0.094 4.246 4.340 0.001 0.000 0.208 330 L C 3.289 180.212 176.870 0.087 0.000 1.077 330 L CA 1.369 56.283 54.840 0.124 0.000 0.747 330 L CB -0.415 41.683 42.059 0.065 0.000 0.896 330 L HN 0.282 nan 8.230 nan 0.000 0.432 331 A N 0.273 123.150 122.820 0.094 0.000 1.859 331 A HA -0.266 4.054 4.320 0.001 0.000 0.217 331 A C 2.522 180.160 177.584 0.090 0.000 1.198 331 A CA 2.297 54.384 52.037 0.082 0.000 0.629 331 A CB -0.911 18.132 19.000 0.071 0.000 0.830 331 A HN 0.426 nan 8.150 nan 0.000 0.446 332 A N -0.839 122.039 122.820 0.097 0.000 1.873 332 A HA 0.183 4.503 4.320 0.001 0.000 0.215 332 A C 2.492 180.148 177.584 0.121 0.000 1.186 332 A CA 1.952 54.047 52.037 0.096 0.000 0.616 332 A CB -1.541 17.510 19.000 0.085 0.000 0.823 332 A HN 0.839 nan 8.150 nan 0.000 0.442 333 G N -0.331 108.560 108.800 0.151 0.000 2.491 333 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 333 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 333 G C 1.767 176.751 174.900 0.139 0.000 1.180 333 G CA 1.137 46.334 45.100 0.162 0.000 0.774 333 G HN 0.563 nan 8.290 nan 0.000 0.562 334 R N -0.174 120.391 120.500 0.107 0.000 2.091 334 R HA -0.004 4.336 4.340 0.001 0.000 0.238 334 R C 2.869 179.292 176.300 0.205 0.000 1.136 334 R CA 1.226 57.424 56.100 0.163 0.000 0.959 334 R CB -0.255 30.112 30.300 0.111 0.000 0.856 334 R HN 0.288 nan 8.270 nan 0.000 0.437 335 R N 0.031 120.621 120.500 0.150 0.000 2.073 335 R HA -0.095 4.245 4.340 0.001 0.000 0.234 335 R C 2.351 178.746 176.300 0.157 0.000 1.134 335 R CA 1.412 57.592 56.100 0.133 0.000 0.952 335 R CB -0.398 29.956 30.300 0.090 0.000 0.850 335 R HN 0.222 nan 8.270 nan 0.000 0.433 336 A N 1.005 123.924 122.820 0.165 0.000 1.908 336 A HA -0.216 4.105 4.320 0.001 0.000 0.218 336 A C 1.931 179.670 177.584 0.258 0.000 1.181 336 A CA 1.282 53.432 52.037 0.188 0.000 0.627 336 A CB -0.639 18.461 19.000 0.165 0.000 0.818 336 A HN 0.372 nan 8.150 nan 0.000 0.445 337 F N 0.776 120.786 119.950 0.100 0.000 2.051 337 F HA -0.120 4.408 4.527 0.001 0.000 0.296 337 F C 1.915 177.783 175.800 0.114 0.000 1.122 337 F CA 1.606 59.658 58.000 0.087 0.000 1.201 337 F CB -0.685 38.343 39.000 0.047 0.000 0.978 337 F HN 0.134 nan 8.300 nan 0.000 0.472 338 L N -0.272 120.887 121.223 -0.107 0.000 2.127 338 L HA -0.266 4.075 4.340 0.001 0.000 0.211 338 L C 2.570 179.377 176.870 -0.106 0.000 1.089 338 L CA 1.738 56.488 54.840 -0.149 0.000 0.757 338 L CB -1.153 40.963 42.059 0.094 0.000 0.899 338 L HN 0.323 nan 8.230 nan 0.000 0.434 339 H N 0.541 119.562 119.070 -0.082 0.000 2.270 339 H HA -0.130 4.426 4.556 0.001 0.000 0.299 339 H C 2.453 177.694 175.328 -0.146 0.000 1.077 339 H CA 1.737 57.733 56.048 -0.086 0.000 1.294 339 H CB 0.071 29.824 29.762 -0.016 0.000 1.371 339 H HN 0.008 nan 8.280 nan 0.000 0.491 340 R N 0.210 120.577 120.500 -0.221 0.000 2.083 340 R HA -0.115 4.225 4.340 0.001 0.000 0.237 340 R C 2.537 178.624 176.300 -0.355 0.000 1.137 340 R CA 1.130 57.069 56.100 -0.269 0.000 0.951 340 R CB -0.952 29.322 30.300 -0.044 0.000 0.851 340 R HN 0.493 nan 8.270 nan 0.000 0.434 341 A N 1.408 124.001 122.820 -0.378 0.000 1.908 341 A HA -0.232 4.089 4.320 0.001 0.000 0.218 341 A C 2.260 179.463 177.584 -0.634 0.000 1.181 341 A CA 1.770 53.560 52.037 -0.410 0.000 0.627 341 A CB -0.522 18.244 19.000 -0.391 0.000 0.818 341 A HN 0.318 nan 8.150 nan 0.000 0.445 342 R N -1.335 118.591 120.500 -0.957 0.000 2.075 342 R HA -0.097 4.244 4.340 0.001 0.000 0.232 342 R C 2.044 178.010 176.300 -0.557 0.000 1.126 342 R CA 1.644 56.986 56.100 -1.263 0.000 0.963 342 R CB -0.280 29.449 30.300 -0.951 0.000 0.858 342 R HN 0.389 nan 8.270 nan 0.000 0.435 343 M N 1.231 120.573 119.600 -0.431 0.000 2.065 343 M HA -0.151 4.330 4.480 0.001 0.000 0.259 343 M C 1.668 177.881 176.300 -0.146 0.000 1.069 343 M CA 1.584 56.774 55.300 -0.184 0.000 1.110 343 M CB -1.269 31.222 32.600 -0.182 0.000 1.328 343 M HN 0.212 nan 8.290 nan 0.000 0.405 344 N N -0.104 118.412 118.700 -0.307 0.000 2.309 344 N HA -0.096 4.644 4.740 0.001 0.000 0.182 344 N C 1.882 177.329 175.510 -0.104 0.000 1.018 344 N CA 1.189 54.031 53.050 -0.347 0.000 0.876 344 N CB -0.274 37.696 38.487 -0.862 0.000 0.972 344 N HN 0.323 nan 8.380 nan 0.000 0.434 345 S N 0.772 116.430 115.700 -0.069 0.000 2.368 345 S HA 0.030 4.501 4.470 0.001 0.000 0.224 345 S C 1.938 176.611 174.600 0.122 0.000 1.029 345 S CA 0.656 58.947 58.200 0.150 0.000 0.988 345 S CB 0.020 63.302 63.200 0.137 0.000 0.838 345 S HN 0.185 nan 8.310 nan 0.000 0.462 346 M N 0.773 120.403 119.600 0.051 0.000 2.229 346 M HA 0.005 4.486 4.480 0.001 0.000 0.264 346 M C 2.435 178.809 176.300 0.123 0.000 1.063 346 M CA 1.219 56.576 55.300 0.094 0.000 1.114 346 M CB -0.491 32.160 32.600 0.086 0.000 1.387 346 M HN 0.504 nan 8.290 nan 0.000 0.420 347 A N -0.226 122.656 122.820 0.102 0.000 1.933 347 A HA -0.194 4.126 4.320 0.001 0.000 0.218 347 A C 2.121 179.754 177.584 0.083 0.000 1.175 347 A CA 1.366 53.448 52.037 0.075 0.000 0.628 347 A CB -0.688 18.275 19.000 -0.062 0.000 0.814 347 A HN 0.431 nan 8.150 nan 0.000 0.444 348 Q N 0.013 119.876 119.800 0.105 0.000 2.135 348 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 348 Q C 1.751 177.784 176.000 0.056 0.000 0.981 348 Q CA 1.437 57.280 55.803 0.067 0.000 0.856 348 Q CB -0.274 28.535 28.738 0.119 0.000 0.902 348 Q HN 0.711 nan 8.270 nan 0.000 0.425 349 L N -0.942 120.339 121.223 0.097 0.000 2.599 349 L HA 0.114 4.454 4.340 0.001 0.000 0.230 349 L C 1.288 178.209 176.870 0.084 0.000 1.141 349 L CA 0.486 55.384 54.840 0.095 0.000 0.877 349 L CB -0.220 41.902 42.059 0.105 0.000 1.009 349 L HN 0.369 nan 8.230 nan 0.000 0.447 350 G N 0.929 109.783 108.800 0.089 0.000 2.160 350 G HA2 -0.328 3.632 3.960 0.001 0.000 0.251 350 G HA3 -0.328 3.632 3.960 0.001 0.000 0.251 350 G C 0.604 175.565 174.900 0.101 0.000 1.008 350 G CA 0.382 45.538 45.100 0.093 0.000 0.724 350 G HN 0.452 nan 8.290 nan 0.000 0.514 351 K N -0.605 119.860 120.400 0.108 0.000 2.726 351 K HA 0.256 4.577 4.320 0.001 0.000 0.209 351 K C 0.241 176.901 176.600 0.100 0.000 1.082 351 K CA -0.770 55.569 56.287 0.087 0.000 1.081 351 K CB 0.473 33.012 32.500 0.065 0.000 0.830 351 K HN 0.416 nan 8.250 nan 0.000 0.470 352 Y N 2.299 122.605 120.300 0.009 0.000 2.425 352 Y HA 0.024 4.574 4.550 0.001 0.000 0.331 352 Y C -0.564 175.335 175.900 -0.002 0.000 1.157 352 Y CA 0.043 58.138 58.100 -0.009 0.000 1.372 352 Y CB 0.551 39.005 38.460 -0.011 0.000 1.253 352 Y HN -0.122 nan 8.280 nan 0.000 0.536 353 K N 6.103 126.048 120.400 -0.759 0.000 2.483 353 K HA 0.250 4.570 4.320 0.001 0.000 0.256 353 K C 0.391 176.447 176.600 -0.906 0.000 0.961 353 K CA -0.948 54.986 56.287 -0.588 0.000 0.873 353 K CB 1.869 34.196 32.500 -0.287 0.000 1.107 353 K HN 0.510 nan 8.250 nan 0.000 0.432 354 R N 2.022 122.137 120.500 -0.642 0.000 2.127 354 R HA -0.151 4.190 4.340 0.001 0.000 0.238 354 R C 1.696 177.881 176.300 -0.191 0.000 1.134 354 R CA 2.346 58.233 56.100 -0.355 0.000 0.975 354 R CB -0.568 29.703 30.300 -0.048 0.000 0.865 354 R HN 0.727 nan 8.270 nan 0.000 0.447 355 S N -0.155 115.446 115.700 -0.165 0.000 2.400 355 S HA -0.152 4.319 4.470 0.001 0.000 0.232 355 S C 1.305 175.864 174.600 -0.069 0.000 1.025 355 S CA 1.436 59.583 58.200 -0.088 0.000 0.993 355 S CB -0.363 62.793 63.200 -0.074 0.000 0.808 355 S HN 0.363 nan 8.310 nan 0.000 0.478 356 D N 1.548 121.883 120.400 -0.108 0.000 2.310 356 D HA -0.015 4.625 4.640 0.001 0.000 0.212 356 D C 0.771 177.128 176.300 0.096 0.000 0.965 356 D CA 0.823 54.815 54.000 -0.014 0.000 0.879 356 D CB -0.247 40.531 40.800 -0.038 0.000 0.921 356 D HN 0.492 nan 8.370 nan 0.000 0.510 357 D N 0.301 120.738 120.400 0.062 0.000 2.398 357 D HA 0.036 4.676 4.640 0.001 0.000 0.210 357 D C 0.183 176.522 176.300 0.066 0.000 1.094 357 D CA -0.026 54.059 54.000 0.142 0.000 0.839 357 D CB 0.658 41.566 40.800 0.179 0.000 0.963 357 D HN 0.076 nan 8.370 nan 0.000 0.506 358 D N 0.000 120.414 120.400 0.024 0.000 6.856 358 D HA 0.000 4.641 4.640 0.001 0.000 0.175 358 D CA 0.000 54.005 54.000 0.008 0.000 0.868 358 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 358 D HN 0.000 nan 8.370 nan 0.000 0.683