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 2qap_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 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 2.627 118.326 115.700 -0.001 0.000 2.515 2 S HA 0.377 4.846 4.470 -0.001 0.000 0.285 2 S C -0.240 174.358 174.600 -0.003 0.000 1.265 2 S CA -0.215 57.984 58.200 -0.002 0.000 1.079 2 S CB 0.279 63.478 63.200 -0.002 0.000 0.877 2 S HN 0.447 nan 8.310 nan 0.000 0.493 3 R N 1.476 121.973 120.500 -0.005 0.000 2.664 3 R HA 0.785 5.124 4.340 -0.001 0.000 0.286 3 R C -1.034 175.261 176.300 -0.009 0.000 0.967 3 R CA -0.891 55.205 56.100 -0.006 0.000 0.933 3 R CB 2.005 32.300 30.300 -0.007 0.000 1.146 3 R HN 0.551 nan 8.270 nan 0.000 0.468 4 V N 1.512 121.419 119.914 -0.011 0.000 2.760 4 V HA 0.397 4.516 4.120 -0.001 0.000 0.309 4 V C -0.948 175.134 176.094 -0.019 0.000 1.077 4 V CA -0.404 61.888 62.300 -0.014 0.000 0.910 4 V CB 2.605 34.420 31.823 -0.012 0.000 1.008 4 V HN 0.781 nan 8.190 nan 0.000 0.424 5 T N 6.339 120.880 114.554 -0.022 0.000 2.743 5 T HA 0.602 4.952 4.350 -0.001 0.000 0.293 5 T C -0.181 174.500 174.700 -0.032 0.000 0.945 5 T CA -0.005 62.078 62.100 -0.029 0.000 1.030 5 T CB 0.959 69.811 68.868 -0.027 0.000 0.912 5 T HN 1.072 nan 8.240 nan 0.000 0.483 6 V N 1.925 121.814 119.914 -0.042 0.000 3.164 6 V HA 0.708 4.828 4.120 -0.001 0.000 0.313 6 V C -0.485 175.573 176.094 -0.061 0.000 1.188 6 V CA -1.468 60.805 62.300 -0.044 0.000 1.058 6 V CB 1.299 33.098 31.823 -0.040 0.000 1.110 6 V HN 0.716 nan 8.190 nan 0.000 0.453 7 L N 1.154 122.343 121.223 -0.057 0.000 2.349 7 L HA 0.337 4.677 4.340 -0.001 0.000 0.275 7 L C 1.827 178.636 176.870 -0.101 0.000 1.115 7 L CA 0.082 54.881 54.840 -0.068 0.000 0.820 7 L CB 1.138 43.169 42.059 -0.047 0.000 1.135 7 L HN 0.977 nan 8.230 nan 0.000 0.445 8 Q N 1.426 121.136 119.800 -0.150 0.000 2.181 8 Q HA -0.215 4.125 4.340 -0.001 0.000 0.205 8 Q C 1.857 177.769 176.000 -0.145 0.000 0.980 8 Q CA 2.017 57.659 55.803 -0.269 0.000 0.862 8 Q CB 0.138 28.672 28.738 -0.340 0.000 0.905 8 Q HN 0.889 nan 8.270 nan 0.000 0.429 9 S N -0.653 115.010 115.700 -0.061 0.000 2.507 9 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 9 S C 1.362 175.963 174.600 0.002 0.000 0.988 9 S CA 0.836 59.035 58.200 -0.003 0.000 0.944 9 S CB 0.006 63.201 63.200 -0.007 0.000 0.762 9 S HN 0.465 nan 8.310 nan 0.000 0.526 10 Q N 0.224 120.013 119.800 -0.018 0.000 2.360 10 Q HA 0.365 4.705 4.340 -0.001 0.000 0.202 10 Q C -0.344 175.661 176.000 0.009 0.000 0.915 10 Q CA 0.024 55.822 55.803 -0.009 0.000 0.943 10 Q CB 0.156 28.882 28.738 -0.020 0.000 1.064 10 Q HN 0.556 nan 8.270 nan 0.000 0.511 11 L N 0.999 122.241 121.223 0.031 0.000 2.289 11 L HA 0.229 4.568 4.340 -0.001 0.000 0.285 11 L C -1.720 175.237 176.870 0.144 0.000 1.049 11 L CA -1.963 52.931 54.840 0.090 0.000 0.804 11 L CB 1.036 43.163 42.059 0.112 0.000 1.195 11 L HN -0.149 nan 8.230 nan 0.000 0.428 12 P HA -0.213 nan 4.420 nan 0.000 0.217 12 P C 1.172 178.507 177.300 0.057 0.000 1.151 12 P CA 1.257 64.394 63.100 0.061 0.000 0.849 12 P CB 0.307 32.028 31.700 0.036 0.000 0.787 13 A N -2.500 120.367 122.820 0.077 0.000 2.206 13 A HA -0.081 4.238 4.320 -0.001 0.000 0.211 13 A C 0.453 177.879 177.584 -0.264 0.000 1.158 13 A CA 0.798 52.778 52.037 -0.095 0.000 0.761 13 A CB -1.090 17.807 19.000 -0.172 0.000 0.801 13 A HN 0.197 nan 8.150 nan 0.000 0.473 14 Y N 0.580 120.878 120.300 -0.003 0.000 2.631 14 Y HA 0.200 4.750 4.550 -0.001 0.000 0.361 14 Y C 0.987 176.881 175.900 -0.011 0.000 0.941 14 Y CA -0.895 57.202 58.100 -0.005 0.000 1.327 14 Y CB 0.043 38.500 38.460 -0.006 0.000 1.299 14 Y HN 0.508 nan 8.280 nan 0.000 0.578 15 N N 0.210 118.948 118.700 0.064 0.000 2.214 15 N HA 0.039 4.778 4.740 -0.001 0.000 0.214 15 N C 0.226 175.740 175.510 0.006 0.000 1.132 15 N CA -0.281 52.787 53.050 0.031 0.000 0.856 15 N CB 0.259 38.748 38.487 0.004 0.000 1.020 15 N HN 0.308 nan 8.380 nan 0.000 0.509 16 R N 0.997 121.503 120.500 0.009 0.000 2.570 16 R HA 0.067 4.406 4.340 -0.001 0.000 0.277 16 R C -0.102 176.192 176.300 -0.011 0.000 1.039 16 R CA -0.552 55.544 56.100 -0.006 0.000 1.065 16 R CB 0.407 30.709 30.300 0.003 0.000 0.964 16 R HN 0.139 nan 8.270 nan 0.000 0.428 17 L N 4.093 125.295 121.223 -0.036 0.000 2.525 17 L HA 0.009 4.348 4.340 -0.001 0.000 0.278 17 L C -0.505 176.353 176.870 -0.019 0.000 1.218 17 L CA 1.232 56.051 54.840 -0.036 0.000 0.878 17 L CB 0.378 42.398 42.059 -0.066 0.000 1.127 17 L HN 0.574 nan 8.230 nan 0.000 0.492 18 K N 3.579 123.972 120.400 -0.012 0.000 2.425 18 K HA 0.453 4.772 4.320 -0.001 0.000 0.259 18 K C -0.744 175.851 176.600 -0.009 0.000 0.978 18 K CA -0.477 55.806 56.287 -0.007 0.000 0.883 18 K CB 1.511 34.008 32.500 -0.004 0.000 1.110 18 K HN 0.676 nan 8.250 nan 0.000 0.436 19 T N 1.863 116.414 114.554 -0.004 0.000 2.952 19 T HA 0.319 4.668 4.350 -0.001 0.000 0.305 19 T C -2.051 172.630 174.700 -0.032 0.000 1.064 19 T CA -1.796 60.305 62.100 0.003 0.000 1.008 19 T CB 1.293 70.204 68.868 0.073 0.000 1.078 19 T HN 0.296 nan 8.240 nan 0.000 0.459 20 P HA 0.012 nan 4.420 nan 0.000 0.230 20 P C 0.456 177.632 177.300 -0.207 0.000 1.158 20 P CA 0.653 63.631 63.100 -0.204 0.000 0.769 20 P CB 0.002 31.512 31.700 -0.316 0.000 0.807 21 Y N 0.245 120.523 120.300 -0.036 0.000 2.490 21 Y HA 0.075 4.625 4.550 -0.001 0.000 0.281 21 Y C 2.540 178.438 175.900 -0.003 0.000 1.174 21 Y CA -0.001 58.087 58.100 -0.019 0.000 1.295 21 Y CB -0.589 37.847 38.460 -0.040 0.000 1.062 21 Y HN 0.041 nan 8.280 nan 0.000 0.522 22 E N 0.185 120.451 120.200 0.110 0.000 2.065 22 E HA -0.259 4.091 4.350 -0.001 0.000 0.201 22 E C 2.093 178.731 176.600 0.063 0.000 1.016 22 E CA 2.015 58.456 56.400 0.068 0.000 0.818 22 E CB -0.017 29.703 29.700 0.032 0.000 0.749 22 E HN 0.352 nan 8.360 nan 0.000 0.453 23 S N 0.107 115.840 115.700 0.055 0.000 2.370 23 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 23 S C 1.859 176.497 174.600 0.064 0.000 1.033 23 S CA 1.420 59.647 58.200 0.046 0.000 1.011 23 S CB -0.257 62.963 63.200 0.034 0.000 0.852 23 S HN 0.354 nan 8.310 nan 0.000 0.457 24 E N 0.812 121.076 120.200 0.107 0.000 2.106 24 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 24 E C 1.937 178.598 176.600 0.101 0.000 0.984 24 E CA 0.653 57.129 56.400 0.127 0.000 0.806 24 E CB -0.113 29.720 29.700 0.223 0.000 0.750 24 E HN 0.428 nan 8.360 nan 0.000 0.458 25 L N 0.757 122.041 121.223 0.101 0.000 2.046 25 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 25 L C 2.444 179.332 176.870 0.029 0.000 1.077 25 L CA 0.576 55.453 54.840 0.061 0.000 0.747 25 L CB -0.408 41.679 42.059 0.046 0.000 0.896 25 L HN 0.279 nan 8.230 nan 0.000 0.432 26 I N 0.363 120.950 120.570 0.028 0.000 2.226 26 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 26 I C 2.856 178.969 176.117 -0.007 0.000 1.100 26 I CA 1.674 62.979 61.300 0.008 0.000 1.374 26 I CB -1.517 36.491 38.000 0.013 0.000 1.057 26 I HN 0.188 nan 8.210 nan 0.000 0.413 27 A N 0.245 123.069 122.820 0.006 0.000 1.933 27 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 27 A C 2.439 180.010 177.584 -0.021 0.000 1.175 27 A CA 2.359 54.393 52.037 -0.006 0.000 0.628 27 A CB -1.038 17.969 19.000 0.013 0.000 0.814 27 A HN 0.412 nan 8.150 nan 0.000 0.444 28 T N -0.476 114.075 114.554 -0.005 0.000 2.777 28 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 28 T C 1.873 176.527 174.700 -0.077 0.000 1.040 28 T CA 1.452 63.541 62.100 -0.018 0.000 1.141 28 T CB -0.370 68.517 68.868 0.032 0.000 0.868 28 T HN 0.145 nan 8.240 nan 0.000 0.444 29 V N 1.708 121.579 119.914 -0.071 0.000 2.332 29 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 29 V C 2.522 178.523 176.094 -0.154 0.000 1.055 29 V CA 1.682 63.915 62.300 -0.111 0.000 1.038 29 V CB -0.519 31.262 31.823 -0.069 0.000 0.651 29 V HN 0.458 nan 8.190 nan 0.000 0.450 30 K N 0.143 120.469 120.400 -0.122 0.000 2.063 30 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 30 K C 2.229 178.715 176.600 -0.190 0.000 1.048 30 K CA 1.649 57.848 56.287 -0.148 0.000 0.928 30 K CB -0.111 32.330 32.500 -0.098 0.000 0.713 30 K HN 0.430 nan 8.250 nan 0.000 0.442 31 K N 0.480 120.787 120.400 -0.155 0.000 2.057 31 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 31 K C 2.028 178.493 176.600 -0.225 0.000 1.049 31 K CA 1.202 57.394 56.287 -0.160 0.000 0.931 31 K CB -0.096 32.340 32.500 -0.107 0.000 0.714 31 K HN 0.202 nan 8.250 nan 0.000 0.440 32 L N 1.092 122.159 121.223 -0.261 0.000 2.551 32 L HA -0.049 4.291 4.340 -0.001 0.000 0.228 32 L C 1.231 177.846 176.870 -0.424 0.000 1.153 32 L CA 0.767 55.411 54.840 -0.326 0.000 0.851 32 L CB -0.453 41.379 42.059 -0.379 0.000 0.959 32 L HN 0.255 nan 8.230 nan 0.000 0.451 33 T N -4.386 109.817 114.554 -0.584 0.000 3.313 33 T HA 0.176 4.525 4.350 -0.001 0.000 0.263 33 T C 0.363 174.294 174.700 -1.280 0.000 0.983 33 T CA -0.402 60.929 62.100 -1.283 0.000 0.963 33 T CB -0.105 68.227 68.868 -0.893 0.000 1.141 33 T HN -0.136 nan 8.240 nan 0.000 0.526 34 T N 4.920 119.051 114.554 -0.705 0.000 2.794 34 T HA 0.340 4.689 4.350 -0.001 0.000 0.296 34 T C -2.500 172.145 174.700 -0.091 0.000 0.949 34 T CA -1.011 60.890 62.100 -0.333 0.000 1.101 34 T CB 0.784 69.546 68.868 -0.177 0.000 0.905 34 T HN 0.168 nan 8.240 nan 0.000 0.516 35 P HA 0.141 nan 4.420 nan 0.000 0.262 35 P C 1.031 178.462 177.300 0.218 0.000 1.182 35 P CA 0.935 64.205 63.100 0.284 0.000 0.761 35 P CB 0.231 32.030 31.700 0.164 0.000 0.795 36 G N 1.641 110.596 108.800 0.259 0.000 2.179 36 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 36 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 36 G C -0.005 175.050 174.900 0.259 0.000 0.977 36 G CA 0.003 45.236 45.100 0.221 0.000 0.641 36 G HN 0.550 nan 8.290 nan 0.000 0.533 37 K N -0.479 120.066 120.400 0.242 0.000 2.395 37 K HA 0.726 5.045 4.320 -0.001 0.000 0.247 37 K C 0.329 176.867 176.600 -0.104 0.000 0.973 37 K CA -0.365 56.004 56.287 0.137 0.000 0.828 37 K CB 2.268 34.789 32.500 0.035 0.000 1.272 37 K HN 0.423 nan 8.250 nan 0.000 0.439 38 G N 0.602 109.070 108.800 -0.554 0.000 2.827 38 G HA2 0.591 4.551 3.960 -0.001 0.000 0.296 38 G HA3 0.591 4.551 3.960 -0.001 0.000 0.296 38 G C -1.464 172.974 174.900 -0.770 0.000 1.362 38 G CA -0.870 43.380 45.100 -1.417 0.000 0.809 38 G HN 0.331 nan 8.290 nan 0.000 0.522 39 L N 0.042 120.877 121.223 -0.647 0.000 2.331 39 L HA 0.607 4.947 4.340 -0.001 0.000 0.275 39 L C -0.745 176.212 176.870 0.145 0.000 1.022 39 L CA -0.940 53.823 54.840 -0.129 0.000 0.812 39 L CB 1.851 43.859 42.059 -0.085 0.000 1.257 39 L HN 0.392 nan 8.230 nan 0.000 0.435 40 L N 2.588 123.963 121.223 0.253 0.000 2.272 40 L HA 0.633 4.972 4.340 -0.001 0.000 0.289 40 L C -0.031 176.967 176.870 0.214 0.000 1.032 40 L CA -0.133 54.894 54.840 0.311 0.000 0.810 40 L CB 1.200 43.463 42.059 0.341 0.000 1.205 40 L HN 0.658 nan 8.230 nan 0.000 0.422 41 A N 4.840 127.784 122.820 0.206 0.000 2.366 41 A HA 0.710 5.030 4.320 -0.001 0.000 0.322 41 A C 0.474 178.103 177.584 0.075 0.000 1.397 41 A CA 0.102 52.228 52.037 0.148 0.000 0.984 41 A CB 0.179 19.284 19.000 0.175 0.000 1.149 41 A HN 1.103 nan 8.150 nan 0.000 0.540 42 A N 2.888 125.710 122.820 0.003 0.000 2.701 42 A HA 0.366 4.686 4.320 -0.001 0.000 0.297 42 A C 0.424 177.968 177.584 -0.067 0.000 1.197 42 A CA 0.142 52.119 52.037 -0.100 0.000 0.963 42 A CB -0.082 18.776 19.000 -0.237 0.000 1.175 42 A HN 0.720 nan 8.150 nan 0.000 0.531 43 D N -0.291 120.113 120.400 0.007 0.000 2.460 43 D HA 0.101 4.740 4.640 -0.001 0.000 0.229 43 D C -0.422 175.942 176.300 0.107 0.000 1.170 43 D CA -0.169 53.865 54.000 0.057 0.000 0.827 43 D CB -0.100 40.709 40.800 0.014 0.000 0.973 43 D HN 0.288 nan 8.370 nan 0.000 0.496 44 E N 1.052 121.289 120.200 0.061 0.000 2.452 44 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 44 E C 0.668 177.270 176.600 0.004 0.000 0.987 44 E CA -0.046 56.379 56.400 0.043 0.000 0.926 44 E CB 0.631 30.357 29.700 0.044 0.000 0.934 44 E HN 0.305 nan 8.360 nan 0.000 0.452 45 S N 2.402 118.114 115.700 0.020 0.000 2.596 45 S HA 0.121 4.591 4.470 -0.001 0.000 0.260 45 S C 1.332 175.844 174.600 -0.147 0.000 1.336 45 S CA -0.600 57.599 58.200 -0.002 0.000 0.993 45 S CB 0.437 63.657 63.200 0.033 0.000 0.923 45 S HN 0.536 nan 8.310 nan 0.000 0.567 46 I N 1.109 121.589 120.570 -0.151 0.000 2.264 46 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 46 I C 2.679 178.712 176.117 -0.140 0.000 1.111 46 I CA 1.522 62.727 61.300 -0.159 0.000 1.382 46 I CB -1.231 36.714 38.000 -0.092 0.000 1.060 46 I HN 0.919 nan 8.210 nan 0.000 0.418 47 G N -0.163 108.583 108.800 -0.091 0.000 2.408 47 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 47 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 47 G C 1.758 176.592 174.900 -0.109 0.000 1.150 47 G CA 0.816 45.866 45.100 -0.082 0.000 0.776 47 G HN 0.342 nan 8.290 nan 0.000 0.542 48 S N -0.546 115.088 115.700 -0.110 0.000 2.406 48 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 48 S C 2.359 176.830 174.600 -0.214 0.000 1.020 48 S CA 0.855 58.987 58.200 -0.114 0.000 0.965 48 S CB -0.306 62.856 63.200 -0.063 0.000 0.798 48 S HN 0.508 nan 8.310 nan 0.000 0.488 49 C N 1.323 120.428 119.300 -0.325 0.000 2.435 49 C HA -0.042 4.418 4.460 -0.001 0.000 0.279 49 C C 2.895 177.422 174.990 -0.772 0.000 1.321 49 C CA 0.891 59.489 59.018 -0.701 0.000 1.752 49 C CB -1.550 25.730 27.740 -0.767 0.000 1.959 49 C HN 0.582 nan 8.230 nan 0.000 0.500 50 T N 0.848 115.166 114.554 -0.393 0.000 2.720 50 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 50 T C 1.832 176.441 174.700 -0.151 0.000 1.037 50 T CA 1.415 63.388 62.100 -0.212 0.000 1.144 50 T CB -0.189 68.615 68.868 -0.107 0.000 0.864 50 T HN 0.622 nan 8.240 nan 0.000 0.444 51 K N 0.382 120.693 120.400 -0.149 0.000 2.148 51 K HA 0.035 4.355 4.320 -0.001 0.000 0.204 51 K C 2.622 179.172 176.600 -0.084 0.000 1.050 51 K CA 0.660 56.894 56.287 -0.088 0.000 0.942 51 K CB -0.008 32.451 32.500 -0.069 0.000 0.724 51 K HN 0.113 nan 8.250 nan 0.000 0.446 52 R N 0.145 120.544 120.500 -0.167 0.000 2.073 52 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 52 R C 2.104 178.446 176.300 0.070 0.000 1.120 52 R CA 1.128 57.160 56.100 -0.114 0.000 0.967 52 R CB -0.299 29.827 30.300 -0.289 0.000 0.862 52 R HN 0.190 nan 8.270 nan 0.000 0.436 53 F N 1.611 121.459 119.950 -0.170 0.000 2.367 53 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 53 F C 2.553 178.281 175.800 -0.121 0.000 1.094 53 F CA 0.218 58.121 58.000 -0.162 0.000 1.409 53 F CB -0.973 37.939 39.000 -0.147 0.000 1.064 53 F HN 0.029 nan 8.300 nan 0.000 0.528 54 Q N 1.291 121.148 119.800 0.095 0.000 2.077 54 Q HA -0.198 4.141 4.340 -0.001 0.000 0.206 54 Q C -0.703 175.299 176.000 0.003 0.000 0.989 54 Q CA 2.039 57.861 55.803 0.032 0.000 0.853 54 Q CB -1.628 27.115 28.738 0.008 0.000 0.907 54 Q HN 0.201 nan 8.270 nan 0.000 0.418 55 P HA -0.075 nan 4.420 nan 0.000 0.222 55 P C 1.059 178.335 177.300 -0.040 0.000 1.147 55 P CA 1.281 64.373 63.100 -0.014 0.000 0.790 55 P CB -0.245 31.454 31.700 -0.002 0.000 0.780 56 I N -6.645 113.888 120.570 -0.062 0.000 3.976 56 I HA 0.486 4.655 4.170 -0.001 0.000 0.337 56 I C 0.839 176.849 176.117 -0.178 0.000 1.359 56 I CA 0.018 61.239 61.300 -0.133 0.000 1.098 56 I CB -0.515 37.368 38.000 -0.194 0.000 1.027 56 I HN -0.062 nan 8.210 nan 0.000 0.394 57 G N 2.687 111.414 108.800 -0.122 0.000 2.273 57 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.280 57 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.280 57 G C -0.412 174.377 174.900 -0.185 0.000 1.047 57 G CA 0.468 45.494 45.100 -0.122 0.000 0.869 57 G HN 0.451 nan 8.290 nan 0.000 0.502 58 L N 1.786 122.870 121.223 -0.232 0.000 2.287 58 L HA 0.727 5.066 4.340 -0.001 0.000 0.287 58 L C 0.886 177.692 176.870 -0.106 0.000 1.022 58 L CA -0.294 54.313 54.840 -0.389 0.000 0.814 58 L CB 1.443 43.000 42.059 -0.837 0.000 1.217 58 L HN 0.543 nan 8.230 nan 0.000 0.420 59 S N 2.845 118.561 115.700 0.027 0.000 2.562 59 S HA 0.140 4.609 4.470 -0.001 0.000 0.281 59 S C 0.251 175.080 174.600 0.381 0.000 1.333 59 S CA -0.542 57.777 58.200 0.198 0.000 1.052 59 S CB 0.281 63.592 63.200 0.186 0.000 0.884 59 S HN 0.688 nan 8.310 nan 0.000 0.506 60 N N 2.591 121.485 118.700 0.323 0.000 2.508 60 N HA 0.228 4.968 4.740 -0.001 0.000 0.253 60 N C -0.326 175.311 175.510 0.212 0.000 1.145 60 N CA -0.106 53.158 53.050 0.358 0.000 0.973 60 N CB -0.131 38.443 38.487 0.145 0.000 1.305 60 N HN 0.884 nan 8.380 nan 0.000 0.506 61 T N -0.766 113.928 114.554 0.232 0.000 2.916 61 T HA 0.278 4.628 4.350 -0.001 0.000 0.292 61 T C 0.921 175.680 174.700 0.099 0.000 1.064 61 T CA -0.747 61.392 62.100 0.064 0.000 1.011 61 T CB 1.798 70.585 68.868 -0.135 0.000 1.152 61 T HN 0.243 nan 8.240 nan 0.000 0.510 62 E N 0.454 120.682 120.200 0.047 0.000 2.085 62 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 62 E C 1.606 178.262 176.600 0.093 0.000 0.994 62 E CA 1.863 58.304 56.400 0.069 0.000 0.801 62 E CB -0.105 29.620 29.700 0.042 0.000 0.743 62 E HN 0.794 nan 8.360 nan 0.000 0.453 63 E N 0.069 120.289 120.200 0.033 0.000 2.110 63 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 63 E C 1.886 178.592 176.600 0.177 0.000 0.988 63 E CA 1.639 58.072 56.400 0.055 0.000 0.804 63 E CB -0.449 29.230 29.700 -0.035 0.000 0.745 63 E HN 0.534 nan 8.360 nan 0.000 0.458 64 H N -0.942 118.209 119.070 0.135 0.000 2.428 64 H HA 0.125 4.680 4.556 -0.001 0.000 0.296 64 H C 2.075 177.582 175.328 0.299 0.000 1.062 64 H CA 0.775 56.908 56.048 0.143 0.000 1.350 64 H CB 0.246 30.026 29.762 0.030 0.000 1.403 64 H HN 0.040 nan 8.280 nan 0.000 0.533 65 R N 0.446 121.233 120.500 0.479 0.000 2.115 65 R HA -0.064 4.275 4.340 -0.001 0.000 0.226 65 R C 2.355 178.842 176.300 0.311 0.000 1.100 65 R CA 0.588 56.983 56.100 0.492 0.000 0.980 65 R CB -0.053 30.414 30.300 0.277 0.000 0.875 65 R HN 0.259 nan 8.270 nan 0.000 0.445 66 R N 1.287 121.929 120.500 0.236 0.000 2.081 66 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 66 R C 2.020 178.416 176.300 0.159 0.000 1.131 66 R CA 1.609 57.832 56.100 0.205 0.000 0.960 66 R CB 0.019 30.448 30.300 0.216 0.000 0.856 66 R HN 0.296 nan 8.270 nan 0.000 0.436 67 Q N -0.878 119.042 119.800 0.199 0.000 2.170 67 Q HA -0.222 4.117 4.340 -0.001 0.000 0.203 67 Q C 1.824 177.773 176.000 -0.084 0.000 0.976 67 Q CA 1.570 57.455 55.803 0.137 0.000 0.858 67 Q CB -0.247 28.688 28.738 0.328 0.000 0.907 67 Q HN 0.401 nan 8.270 nan 0.000 0.433 68 Y N 1.428 121.679 120.300 -0.082 0.000 2.145 68 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 68 Y C 1.945 177.624 175.900 -0.367 0.000 1.145 68 Y CA 1.558 59.515 58.100 -0.239 0.000 1.148 68 Y CB -0.049 38.578 38.460 0.279 0.000 0.981 68 Y HN -0.136 nan 8.280 nan 0.000 0.507 69 R N 0.449 120.666 120.500 -0.472 0.000 2.090 69 R HA 0.028 4.368 4.340 -0.001 0.000 0.228 69 R C 2.597 178.466 176.300 -0.719 0.000 1.110 69 R CA 1.302 56.946 56.100 -0.759 0.000 0.973 69 R CB -1.097 28.707 30.300 -0.827 0.000 0.869 69 R HN 0.436 nan 8.270 nan 0.000 0.440 70 A N 0.766 123.305 122.820 -0.467 0.000 1.972 70 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 70 A C 1.992 179.329 177.584 -0.411 0.000 1.169 70 A CA 1.272 53.133 52.037 -0.293 0.000 0.635 70 A CB -0.583 18.394 19.000 -0.040 0.000 0.810 70 A HN 0.292 nan 8.150 nan 0.000 0.446 71 L N -0.819 120.068 121.223 -0.560 0.000 2.043 71 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 71 L C 2.274 178.815 176.870 -0.548 0.000 1.075 71 L CA 2.361 56.816 54.840 -0.642 0.000 0.752 71 L CB -0.404 41.049 42.059 -1.009 0.000 0.891 71 L HN 0.360 nan 8.230 nan 0.000 0.432 72 M N -1.219 117.963 119.600 -0.695 0.000 2.191 72 M HA -0.018 4.462 4.480 -0.001 0.000 0.262 72 M C 2.382 178.224 176.300 -0.763 0.000 1.083 72 M CA 1.338 56.084 55.300 -0.923 0.000 1.154 72 M CB -1.082 30.832 32.600 -1.144 0.000 1.344 72 M HN 0.262 nan 8.290 nan 0.000 0.431 73 L N 0.134 120.920 121.223 -0.730 0.000 2.131 73 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 73 L C 1.476 177.989 176.870 -0.595 0.000 1.092 73 L CA 1.111 55.488 54.840 -0.771 0.000 0.759 73 L CB -0.652 41.075 42.059 -0.554 0.000 0.903 73 L HN 0.411 nan 8.230 nan 0.000 0.435 74 E N 0.442 120.403 120.200 -0.398 0.000 2.419 74 E HA 0.190 4.539 4.350 -0.001 0.000 0.190 74 E C 0.411 177.012 176.600 0.003 0.000 1.040 74 E CA -0.290 56.027 56.400 -0.138 0.000 0.900 74 E CB 0.377 29.976 29.700 -0.167 0.000 1.054 74 E HN 0.296 nan 8.360 nan 0.000 0.462 75 A N 2.119 124.911 122.820 -0.045 0.000 2.376 75 A HA 0.073 4.393 4.320 -0.001 0.000 0.298 75 A C 0.171 177.929 177.584 0.291 0.000 1.271 75 A CA -0.290 51.830 52.037 0.137 0.000 0.926 75 A CB -0.077 19.085 19.000 0.268 0.000 1.141 75 A HN 0.141 nan 8.150 nan 0.000 0.539 76 E N 1.318 121.664 120.200 0.244 0.000 2.652 76 E HA 0.186 4.536 4.350 -0.001 0.000 0.255 76 E C 1.260 178.012 176.600 0.252 0.000 0.952 76 E CA 1.288 57.836 56.400 0.248 0.000 0.947 76 E CB 0.227 30.024 29.700 0.161 0.000 0.912 76 E HN 1.241 nan 8.360 nan 0.000 0.489 77 G N 3.459 112.401 108.800 0.237 0.000 2.176 77 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.253 77 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.253 77 G C 0.526 175.471 174.900 0.076 0.000 0.979 77 G CA 0.412 45.572 45.100 0.101 0.000 0.641 77 G HN 0.641 nan 8.290 nan 0.000 0.530 78 F N 2.070 122.073 119.950 0.088 0.000 2.269 78 F HA 0.035 4.561 4.527 -0.001 0.000 0.301 78 F C 2.146 177.975 175.800 0.048 0.000 1.082 78 F CA 1.531 59.606 58.000 0.125 0.000 1.360 78 F CB -0.400 38.800 39.000 0.333 0.000 1.041 78 F HN 0.358 nan 8.300 nan 0.000 0.512 79 E N 1.153 120.796 120.200 -0.927 0.000 2.401 79 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 79 E C 1.601 177.940 176.600 -0.436 0.000 1.023 79 E CA 1.235 57.160 56.400 -0.791 0.000 0.859 79 E CB -0.859 28.465 29.700 -0.626 0.000 0.780 79 E HN 0.705 nan 8.360 nan 0.000 0.523 80 Q N -0.759 118.748 119.800 -0.487 0.000 2.297 80 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 80 Q C 0.699 176.370 176.000 -0.548 0.000 0.962 80 Q CA 1.278 56.728 55.803 -0.587 0.000 0.879 80 Q CB 0.024 28.237 28.738 -0.874 0.000 0.947 80 Q HN 0.459 nan 8.270 nan 0.000 0.462 81 Y N -1.586 118.700 120.300 -0.023 0.000 2.430 81 Y HA 0.229 4.779 4.550 -0.001 0.000 0.254 81 Y C 0.321 176.290 175.900 0.115 0.000 1.088 81 Y CA -0.522 57.617 58.100 0.065 0.000 1.267 81 Y CB 1.105 39.603 38.460 0.064 0.000 1.204 81 Y HN -0.096 nan 8.280 nan 0.000 0.515 82 I N 1.125 121.777 120.570 0.137 0.000 2.362 82 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 82 I C 1.034 177.130 176.117 -0.035 0.000 0.994 82 I CA -0.341 61.034 61.300 0.124 0.000 1.158 82 I CB 1.516 39.709 38.000 0.322 0.000 1.315 82 I HN 0.069 nan 8.210 nan 0.000 0.451 83 S N 3.497 119.164 115.700 -0.054 0.000 2.503 83 S HA 0.354 4.824 4.470 -0.001 0.000 0.215 83 S C 0.742 175.314 174.600 -0.047 0.000 1.003 83 S CA 0.068 58.213 58.200 -0.092 0.000 0.910 83 S CB 0.661 63.774 63.200 -0.146 0.000 0.790 83 S HN 0.774 nan 8.310 nan 0.000 0.514 84 G N 0.061 108.870 108.800 0.015 0.000 2.720 84 G HA2 0.550 4.509 3.960 -0.001 0.000 0.295 84 G HA3 0.550 4.509 3.960 -0.001 0.000 0.295 84 G C -1.966 173.110 174.900 0.293 0.000 1.437 84 G CA -0.581 44.615 45.100 0.159 0.000 0.886 84 G HN 0.242 nan 8.290 nan 0.000 0.509 85 V N 1.623 121.780 119.914 0.405 0.000 2.531 85 V HA 0.425 4.544 4.120 -0.001 0.000 0.301 85 V C -0.092 176.125 176.094 0.204 0.000 1.034 85 V CA -0.616 61.855 62.300 0.285 0.000 0.865 85 V CB 1.667 33.605 31.823 0.192 0.000 0.995 85 V HN 0.669 nan 8.190 nan 0.000 0.424 86 I N 6.044 126.716 120.570 0.171 0.000 2.322 86 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 86 I C -0.221 175.858 176.117 -0.064 0.000 1.060 86 I CA 0.046 61.353 61.300 0.011 0.000 1.309 86 I CB 0.531 38.593 38.000 0.104 0.000 1.415 86 I HN 0.369 nan 8.210 nan 0.000 0.492 87 L N 5.546 126.677 121.223 -0.152 0.000 2.375 87 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 87 L C 0.416 177.218 176.870 -0.113 0.000 1.058 87 L CA -0.772 53.993 54.840 -0.125 0.000 0.803 87 L CB 1.014 42.996 42.059 -0.127 0.000 1.212 87 L HN 0.545 nan 8.230 nan 0.000 0.451 88 H N 0.770 119.756 119.070 -0.139 0.000 2.505 88 H HA 0.014 4.569 4.556 -0.001 0.000 0.351 88 H C 0.113 175.386 175.328 -0.092 0.000 1.151 88 H CA -0.107 55.875 56.048 -0.110 0.000 1.339 88 H CB 1.711 31.430 29.762 -0.072 0.000 1.483 88 H HN 0.809 nan 8.280 nan 0.000 0.558 89 D N 2.297 122.418 120.400 -0.464 0.000 2.157 89 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 89 D C 1.875 178.261 176.300 0.143 0.000 1.004 89 D CA 2.183 56.103 54.000 -0.133 0.000 0.854 89 D CB 0.017 40.719 40.800 -0.164 0.000 0.936 89 D HN 0.787 nan 8.370 nan 0.000 0.446 90 E N -1.173 119.264 120.200 0.396 0.000 2.085 90 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 90 E C 1.763 178.483 176.600 0.200 0.000 0.994 90 E CA 1.774 58.342 56.400 0.280 0.000 0.801 90 E CB -0.101 29.741 29.700 0.237 0.000 0.743 90 E HN 0.336 nan 8.360 nan 0.000 0.453 91 T N 0.498 115.168 114.554 0.194 0.000 2.867 91 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 91 T C 1.917 176.742 174.700 0.208 0.000 1.057 91 T CA 1.040 63.236 62.100 0.160 0.000 1.136 91 T CB -0.130 68.741 68.868 0.005 0.000 0.874 91 T HN 0.038 nan 8.240 nan 0.000 0.466 92 V N 1.392 121.387 119.914 0.136 0.000 2.469 92 V HA -0.110 4.009 4.120 -0.001 0.000 0.251 92 V C 2.624 178.801 176.094 0.138 0.000 1.064 92 V CA 1.976 64.351 62.300 0.125 0.000 1.066 92 V CB -0.981 30.906 31.823 0.107 0.000 0.667 92 V HN 0.628 nan 8.190 nan 0.000 0.461 93 G N -1.597 107.282 108.800 0.133 0.000 3.088 93 G HA2 0.109 4.068 3.960 -0.001 0.000 0.217 93 G HA3 0.109 4.068 3.960 -0.001 0.000 0.217 93 G C 0.590 175.532 174.900 0.070 0.000 1.159 93 G CA -0.267 44.887 45.100 0.090 0.000 0.760 93 G HN 0.489 nan 8.290 nan 0.000 0.550 94 Q N 0.025 119.900 119.800 0.124 0.000 2.249 94 Q HA 0.494 4.833 4.340 -0.001 0.000 0.226 94 Q C -0.480 175.398 176.000 -0.204 0.000 0.983 94 Q CA 0.008 55.853 55.803 0.070 0.000 0.930 94 Q CB 1.109 30.008 28.738 0.268 0.000 1.193 94 Q HN 0.079 nan 8.270 nan 0.000 0.508 95 K N 0.008 120.187 120.400 -0.370 0.000 2.318 95 K HA 0.623 4.943 4.320 -0.001 0.000 0.249 95 K C -0.896 175.167 176.600 -0.895 0.000 0.942 95 K CA -0.654 55.275 56.287 -0.596 0.000 0.808 95 K CB 1.894 34.232 32.500 -0.269 0.000 1.189 95 K HN 0.633 nan 8.250 nan 0.000 0.428 96 A N 0.674 122.924 122.820 -0.950 0.000 2.267 96 A HA 0.121 4.440 4.320 -0.001 0.000 0.271 96 A C 1.276 178.698 177.584 -0.269 0.000 1.131 96 A CA 0.206 51.844 52.037 -0.666 0.000 0.818 96 A CB 0.097 18.747 19.000 -0.584 0.000 1.118 96 A HN 0.856 nan 8.150 nan 0.000 0.501 97 S N 0.094 115.710 115.700 -0.140 0.000 2.442 97 S HA -0.185 4.284 4.470 -0.001 0.000 0.236 97 S C 1.041 175.630 174.600 -0.018 0.000 1.007 97 S CA 1.435 59.605 58.200 -0.051 0.000 0.965 97 S CB -0.606 62.587 63.200 -0.011 0.000 0.773 97 S HN 0.903 nan 8.310 nan 0.000 0.504 98 N N 1.033 119.739 118.700 0.010 0.000 2.336 98 N HA 0.250 4.990 4.740 -0.001 0.000 0.189 98 N C 1.252 176.768 175.510 0.011 0.000 1.113 98 N CA 0.709 53.783 53.050 0.041 0.000 0.858 98 N CB -0.324 38.227 38.487 0.107 0.000 0.970 98 N HN 0.611 nan 8.380 nan 0.000 0.471 99 G N -0.643 108.137 108.800 -0.033 0.000 2.213 99 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.236 99 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.236 99 G C -0.263 174.606 174.900 -0.051 0.000 0.991 99 G CA -0.012 45.062 45.100 -0.044 0.000 0.629 99 G HN 0.481 nan 8.290 nan 0.000 0.517 100 Q N 1.799 121.585 119.800 -0.024 0.000 2.327 100 Q HA 0.479 4.818 4.340 -0.001 0.000 0.254 100 Q C 1.040 176.976 176.000 -0.107 0.000 0.952 100 Q CA 0.405 56.204 55.803 -0.006 0.000 0.884 100 Q CB 0.885 29.686 28.738 0.106 0.000 1.224 100 Q HN 0.546 nan 8.270 nan 0.000 0.422 101 T N -1.411 113.095 114.554 -0.080 0.000 2.856 101 T HA 0.080 4.429 4.350 -0.001 0.000 0.306 101 T C 0.784 175.427 174.700 -0.094 0.000 1.062 101 T CA -0.396 61.624 62.100 -0.134 0.000 1.083 101 T CB 0.316 69.168 68.868 -0.028 0.000 0.984 101 T HN 0.394 nan 8.240 nan 0.000 0.542 102 F N 1.764 121.732 119.950 0.030 0.000 2.161 102 F HA 0.129 4.656 4.527 -0.001 0.000 0.300 102 F C -0.526 175.330 175.800 0.093 0.000 1.089 102 F CA 0.619 58.640 58.000 0.035 0.000 1.282 102 F CB -2.020 36.957 39.000 -0.040 0.000 1.010 102 F HN 0.498 nan 8.300 nan 0.000 0.485 103 P HA -0.148 nan 4.420 nan 0.000 0.216 103 P C 1.255 178.633 177.300 0.130 0.000 1.153 103 P CA 1.692 64.877 63.100 0.140 0.000 0.848 103 P CB -0.046 31.698 31.700 0.074 0.000 0.787 104 E N -1.736 118.529 120.200 0.108 0.000 2.072 104 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 104 E C 1.971 178.641 176.600 0.116 0.000 0.985 104 E CA 0.907 57.355 56.400 0.079 0.000 0.801 104 E CB -0.680 29.049 29.700 0.047 0.000 0.750 104 E HN 0.311 nan 8.360 nan 0.000 0.452 105 Y N 1.432 121.767 120.300 0.057 0.000 2.181 105 Y HA -0.216 4.333 4.550 -0.001 0.000 0.288 105 Y C 1.935 177.924 175.900 0.149 0.000 1.146 105 Y CA 1.385 59.541 58.100 0.092 0.000 1.164 105 Y CB 0.012 38.540 38.460 0.114 0.000 0.982 105 Y HN -0.053 nan 8.280 nan 0.000 0.515 106 L N -1.291 120.155 121.223 0.372 0.000 2.044 106 L HA -0.205 4.134 4.340 -0.001 0.000 0.205 106 L C 2.354 179.307 176.870 0.138 0.000 1.075 106 L CA 1.730 56.760 54.840 0.316 0.000 0.747 106 L CB -1.006 41.238 42.059 0.309 0.000 0.903 106 L HN 0.123 nan 8.230 nan 0.000 0.435 107 T N 0.170 114.782 114.554 0.096 0.000 2.759 107 T HA -0.201 4.149 4.350 -0.001 0.000 0.269 107 T C 1.967 176.666 174.700 -0.001 0.000 1.042 107 T CA 1.361 63.483 62.100 0.038 0.000 1.140 107 T CB -0.261 68.621 68.868 0.023 0.000 0.864 107 T HN 0.445 nan 8.240 nan 0.000 0.455 108 A N 1.474 124.281 122.820 -0.022 0.000 2.019 108 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 108 A C 2.141 179.675 177.584 -0.083 0.000 1.164 108 A CA 1.117 53.115 52.037 -0.065 0.000 0.644 108 A CB -0.316 18.619 19.000 -0.108 0.000 0.805 108 A HN 0.443 nan 8.150 nan 0.000 0.449 109 R N -1.472 118.980 120.500 -0.081 0.000 2.466 109 R HA 0.300 4.640 4.340 -0.001 0.000 0.279 109 R C 1.065 177.312 176.300 -0.089 0.000 0.976 109 R CA 0.449 56.496 56.100 -0.089 0.000 1.081 109 R CB 0.048 30.300 30.300 -0.080 0.000 1.215 109 R HN 0.596 nan 8.270 nan 0.000 0.546 110 G N 0.594 109.359 108.800 -0.059 0.000 2.162 110 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 110 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 110 G C 0.129 174.996 174.900 -0.054 0.000 0.976 110 G CA 0.127 45.191 45.100 -0.061 0.000 0.655 110 G HN 0.170 nan 8.290 nan 0.000 0.533 111 V N 1.113 121.014 119.914 -0.021 0.000 2.439 111 V HA 0.516 4.636 4.120 -0.001 0.000 0.282 111 V C 0.938 177.089 176.094 0.095 0.000 1.039 111 V CA -0.802 61.512 62.300 0.024 0.000 0.913 111 V CB 1.832 33.700 31.823 0.076 0.000 0.983 111 V HN 0.261 nan 8.190 nan 0.000 0.460 112 V N 7.723 127.708 119.914 0.119 0.000 2.508 112 V HA 0.223 4.342 4.120 -0.001 0.000 0.281 112 V C -2.217 174.058 176.094 0.301 0.000 1.041 112 V CA -1.465 60.953 62.300 0.196 0.000 1.016 112 V CB 0.997 32.951 31.823 0.218 0.000 0.984 112 V HN 0.764 nan 8.190 nan 0.000 0.478 113 P HA 0.418 nan 4.420 nan 0.000 0.286 113 P C 0.053 177.185 177.300 -0.281 0.000 1.269 113 P CA 0.191 63.302 63.100 0.019 0.000 0.787 113 P CB 1.195 32.895 31.700 0.001 0.000 0.920 114 G N 1.979 110.387 108.800 -0.654 0.000 2.600 114 G HA2 0.709 4.669 3.960 -0.001 0.000 0.303 114 G HA3 0.709 4.669 3.960 -0.001 0.000 0.303 114 G C -1.711 172.745 174.900 -0.740 0.000 1.253 114 G CA -0.564 43.632 45.100 -1.508 0.000 0.974 114 G HN 0.501 nan 8.290 nan 0.000 0.483 115 I N -0.531 119.648 120.570 -0.653 0.000 2.656 115 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 115 I C -0.509 175.394 176.117 -0.357 0.000 1.144 115 I CA -1.192 59.797 61.300 -0.518 0.000 1.038 115 I CB 2.199 39.716 38.000 -0.805 0.000 1.244 115 I HN 0.346 nan 8.210 nan 0.000 0.420 116 K N 5.106 125.329 120.400 -0.296 0.000 2.316 116 K HA 0.242 4.561 4.320 -0.001 0.000 0.289 116 K C 0.314 176.793 176.600 -0.202 0.000 1.070 116 K CA 0.501 56.679 56.287 -0.182 0.000 0.928 116 K CB 0.702 33.105 32.500 -0.162 0.000 1.039 116 K HN 0.846 nan 8.250 nan 0.000 0.480 117 T N -0.328 114.204 114.554 -0.036 0.000 3.040 117 T HA -0.012 4.338 4.350 -0.001 0.000 0.250 117 T C 0.352 175.089 174.700 0.062 0.000 1.058 117 T CA -0.134 62.017 62.100 0.086 0.000 0.988 117 T CB -0.218 68.857 68.868 0.345 0.000 0.993 117 T HN 0.678 nan 8.240 nan 0.000 0.519 118 D N 1.114 121.345 120.400 -0.282 0.000 2.357 118 D HA 0.198 4.837 4.640 -0.001 0.000 0.242 118 D C 0.649 176.647 176.300 -0.503 0.000 1.153 118 D CA -0.645 52.800 54.000 -0.925 0.000 0.918 118 D CB 0.470 40.268 40.800 -1.669 0.000 1.181 118 D HN -0.100 nan 8.370 nan 0.000 0.435 119 M N 1.073 120.389 119.600 -0.473 0.000 2.756 119 M HA 0.344 4.824 4.480 -0.001 0.000 0.320 119 M C 0.551 176.729 176.300 -0.203 0.000 1.245 119 M CA -0.059 55.104 55.300 -0.230 0.000 0.972 119 M CB -0.461 32.077 32.600 -0.104 0.000 1.327 119 M HN 0.816 nan 8.290 nan 0.000 0.505 120 G N 0.959 109.595 108.800 -0.272 0.000 2.707 120 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.686 120 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.686 120 G C -0.876 173.931 174.900 -0.155 0.000 1.315 120 G CA -1.103 43.887 45.100 -0.184 0.000 0.832 120 G HN 0.366 nan 8.290 nan 0.000 0.573 121 L N -0.640 120.520 121.223 -0.104 0.000 2.375 121 L HA 0.645 4.984 4.340 -0.001 0.000 0.271 121 L C 0.698 177.547 176.870 -0.035 0.000 1.107 121 L CA -0.720 54.080 54.840 -0.066 0.000 0.806 121 L CB 1.262 43.288 42.059 -0.054 0.000 1.146 121 L HN 0.769 nan 8.230 nan 0.000 0.447 122 C N 1.351 120.644 119.300 -0.012 0.000 3.090 122 C HA 0.458 4.917 4.460 -0.001 0.000 0.305 122 C C -2.538 172.453 174.990 0.002 0.000 1.292 122 C CA -1.366 57.652 59.018 -0.001 0.000 1.482 122 C CB 2.319 30.067 27.740 0.014 0.000 1.897 122 C HN 0.484 nan 8.230 nan 0.000 0.469 123 P HA 0.089 nan 4.420 nan 0.000 0.268 123 P C 0.519 177.807 177.300 -0.020 0.000 1.205 123 P CA -0.058 63.035 63.100 -0.011 0.000 0.771 123 P CB 0.417 32.109 31.700 -0.013 0.000 0.858 124 L N 5.351 126.557 121.223 -0.029 0.000 2.141 124 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 124 L C 0.962 177.760 176.870 -0.120 0.000 1.094 124 L CA 1.554 56.353 54.840 -0.068 0.000 0.763 124 L CB -1.039 40.991 42.059 -0.048 0.000 0.908 124 L HN 0.254 nan 8.230 nan 0.000 0.437 125 L N -1.111 120.066 121.223 -0.076 0.000 4.884 125 L HA -0.277 4.062 4.340 -0.001 0.000 0.430 125 L C 0.230 177.048 176.870 -0.086 0.000 1.087 125 L CA 1.353 56.148 54.840 -0.074 0.000 1.033 125 L CB -2.042 39.969 42.059 -0.080 0.000 2.030 125 L HN 0.501 nan 8.230 nan 0.000 0.762 126 E N -1.993 118.150 120.200 -0.095 0.000 2.433 126 E HA 0.638 4.987 4.350 -0.001 0.000 0.273 126 E C 0.813 177.388 176.600 -0.040 0.000 0.950 126 E CA -0.482 55.870 56.400 -0.080 0.000 0.796 126 E CB 1.759 31.381 29.700 -0.130 0.000 1.330 126 E HN 0.135 nan 8.360 nan 0.000 0.455 127 G N 0.703 109.494 108.800 -0.015 0.000 2.552 127 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.265 127 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.265 127 G C -0.198 174.707 174.900 0.008 0.000 1.234 127 G CA -0.244 44.861 45.100 0.009 0.000 0.944 127 G HN 0.795 nan 8.290 nan 0.000 0.568 128 A N 0.355 123.186 122.820 0.018 0.000 2.293 128 A HA 0.648 4.967 4.320 -0.001 0.000 0.302 128 A C 0.743 178.334 177.584 0.012 0.000 1.119 128 A CA 0.759 52.806 52.037 0.016 0.000 0.823 128 A CB 0.266 19.281 19.000 0.025 0.000 1.097 128 A HN 1.420 nan 8.150 nan 0.000 0.491 129 E N 0.569 120.775 120.200 0.009 0.000 2.465 129 E HA 0.358 4.707 4.350 -0.001 0.000 0.260 129 E C 0.810 177.417 176.600 0.011 0.000 0.980 129 E CA 0.209 56.613 56.400 0.007 0.000 0.927 129 E CB 0.161 29.865 29.700 0.006 0.000 0.934 129 E HN 1.670 nan 8.360 nan 0.000 0.459 130 G N 2.696 111.501 108.800 0.008 0.000 2.213 130 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 130 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 130 G C -0.039 174.868 174.900 0.013 0.000 0.991 130 G CA 0.120 45.227 45.100 0.012 0.000 0.629 130 G HN 0.615 nan 8.290 nan 0.000 0.517 131 E N 0.709 120.917 120.200 0.012 0.000 2.366 131 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 131 E C 0.144 176.742 176.600 -0.004 0.000 1.051 131 E CA 0.163 56.570 56.400 0.010 0.000 0.884 131 E CB 0.576 30.289 29.700 0.022 0.000 1.006 131 E HN 0.542 nan 8.360 nan 0.000 0.417 132 Q N 1.311 121.100 119.800 -0.017 0.000 2.397 132 Q HA 0.429 4.768 4.340 -0.001 0.000 0.275 132 Q C -0.811 175.186 176.000 -0.005 0.000 1.090 132 Q CA -0.830 54.965 55.803 -0.015 0.000 0.809 132 Q CB 2.049 30.774 28.738 -0.022 0.000 1.362 132 Q HN 0.440 nan 8.270 nan 0.000 0.431 133 M N -1.261 118.368 119.600 0.049 0.000 2.792 133 M HA 0.738 5.217 4.480 -0.001 0.000 0.294 133 M C -0.558 175.797 176.300 0.091 0.000 1.215 133 M CA -0.365 55.023 55.300 0.147 0.000 0.883 133 M CB 1.420 34.211 32.600 0.318 0.000 1.620 133 M HN 0.259 nan 8.290 nan 0.000 0.511 134 T N 0.302 114.941 114.554 0.141 0.000 2.824 134 T HA 0.465 4.814 4.350 -0.001 0.000 0.282 134 T C -0.803 173.976 174.700 0.133 0.000 0.993 134 T CA -0.748 61.377 62.100 0.040 0.000 0.967 134 T CB 1.202 70.053 68.868 -0.028 0.000 0.960 134 T HN 0.635 nan 8.240 nan 0.000 0.441 135 E N 0.563 120.764 120.200 0.002 0.000 2.254 135 E HA 0.612 4.961 4.350 -0.001 0.000 0.261 135 E C 0.830 177.442 176.600 0.021 0.000 1.051 135 E CA -0.562 55.889 56.400 0.086 0.000 0.902 135 E CB 1.392 31.122 29.700 0.050 0.000 1.168 135 E HN 0.909 nan 8.360 nan 0.000 0.423 136 G N 0.150 109.092 108.800 0.238 0.000 2.425 136 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.177 136 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.177 136 G C 0.755 176.017 174.900 0.604 0.000 0.999 136 G CA -0.290 45.010 45.100 0.333 0.000 0.723 136 G HN 0.411 nan 8.290 nan 0.000 0.491 137 L N 0.900 122.432 121.223 0.515 0.000 2.217 137 L HA 0.175 4.515 4.340 -0.001 0.000 0.211 137 L C 0.606 177.631 176.870 0.258 0.000 1.107 137 L CA 0.498 55.523 54.840 0.310 0.000 0.783 137 L CB -0.282 41.829 42.059 0.086 0.000 0.919 137 L HN 0.074 nan 8.230 nan 0.000 0.442 138 D N 0.909 121.434 120.400 0.208 0.000 2.417 138 D HA 0.204 4.843 4.640 -0.001 0.000 0.250 138 D C 1.171 177.564 176.300 0.155 0.000 1.166 138 D CA 1.172 55.262 54.000 0.150 0.000 0.881 138 D CB 1.063 41.931 40.800 0.113 0.000 1.164 138 D HN 0.282 nan 8.370 nan 0.000 0.467 139 G N 2.339 111.215 108.800 0.127 0.000 2.168 139 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.257 139 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.257 139 G C 0.905 175.872 174.900 0.112 0.000 0.997 139 G CA 0.714 45.870 45.100 0.093 0.000 0.708 139 G HN 0.593 nan 8.290 nan 0.000 0.520 140 Y N 0.587 120.934 120.300 0.079 0.000 2.097 140 Y HA -0.089 4.460 4.550 -0.001 0.000 0.282 140 Y C 2.806 178.748 175.900 0.071 0.000 1.152 140 Y CA 2.651 60.816 58.100 0.108 0.000 1.136 140 Y CB -0.271 38.267 38.460 0.129 0.000 0.975 140 Y HN 0.203 nan 8.280 nan 0.000 0.498 141 V N 0.833 120.878 119.914 0.218 0.000 2.392 141 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 141 V C 2.391 178.481 176.094 -0.008 0.000 1.059 141 V CA 2.302 64.671 62.300 0.114 0.000 1.051 141 V CB -0.718 31.166 31.823 0.103 0.000 0.658 141 V HN 0.372 nan 8.190 nan 0.000 0.455 142 K N 0.105 120.493 120.400 -0.020 0.000 2.026 142 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 142 K C 2.427 178.941 176.600 -0.143 0.000 1.048 142 K CA 1.437 57.688 56.287 -0.060 0.000 0.929 142 K CB -0.111 32.364 32.500 -0.042 0.000 0.713 142 K HN 0.370 nan 8.250 nan 0.000 0.439 143 R N 0.029 120.410 120.500 -0.199 0.000 2.066 143 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 143 R C 2.482 178.537 176.300 -0.408 0.000 1.131 143 R CA 1.230 57.114 56.100 -0.360 0.000 0.955 143 R CB -0.482 29.642 30.300 -0.293 0.000 0.851 143 R HN 0.251 nan 8.270 nan 0.000 0.432 144 A N 0.995 123.655 122.820 -0.267 0.000 1.908 144 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 144 A C 2.285 179.873 177.584 0.006 0.000 1.181 144 A CA 1.877 53.872 52.037 -0.070 0.000 0.627 144 A CB -0.484 18.440 19.000 -0.127 0.000 0.818 144 A HN 0.245 nan 8.150 nan 0.000 0.445 145 S N -0.289 115.381 115.700 -0.049 0.000 2.382 145 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 145 S C 2.271 176.885 174.600 0.023 0.000 1.027 145 S CA 1.093 59.290 58.200 -0.004 0.000 0.991 145 S CB -0.414 62.772 63.200 -0.023 0.000 0.823 145 S HN 0.801 nan 8.310 nan 0.000 0.469 146 A N 0.583 123.340 122.820 -0.105 0.000 1.898 146 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 146 A C 1.866 179.404 177.584 -0.076 0.000 1.181 146 A CA 1.296 53.249 52.037 -0.139 0.000 0.620 146 A CB -0.857 17.966 19.000 -0.294 0.000 0.819 146 A HN 0.509 nan 8.150 nan 0.000 0.442 147 Y N -1.838 118.457 120.300 -0.008 0.000 2.242 147 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 147 Y C 2.274 178.174 175.900 -0.001 0.000 1.137 147 Y CA 0.952 59.038 58.100 -0.024 0.000 1.181 147 Y CB -1.122 37.302 38.460 -0.060 0.000 0.989 147 Y HN 0.525 nan 8.280 nan 0.000 0.527 148 Y N 1.127 121.472 120.300 0.076 0.000 2.181 148 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 148 Y C 2.086 178.000 175.900 0.023 0.000 1.146 148 Y CA 1.778 59.886 58.100 0.012 0.000 1.164 148 Y CB -0.220 38.210 38.460 -0.050 0.000 0.982 148 Y HN -0.019 nan 8.280 nan 0.000 0.515 149 K N 0.030 120.542 120.400 0.187 0.000 2.283 149 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 149 K C 1.546 178.155 176.600 0.016 0.000 1.048 149 K CA 1.316 57.667 56.287 0.107 0.000 0.948 149 K CB -0.065 32.500 32.500 0.108 0.000 0.742 149 K HN 0.320 nan 8.250 nan 0.000 0.458 150 K N -0.667 119.745 120.400 0.020 0.000 2.444 150 K HA 0.055 4.374 4.320 -0.001 0.000 0.193 150 K C 0.867 177.456 176.600 -0.018 0.000 1.024 150 K CA 0.483 56.781 56.287 0.019 0.000 1.077 150 K CB 0.852 33.393 32.500 0.068 0.000 0.833 150 K HN 0.328 nan 8.250 nan 0.000 0.517 151 G N 0.745 109.488 108.800 -0.096 0.000 2.231 151 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.206 151 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.206 151 G C 0.276 175.090 174.900 -0.144 0.000 0.996 151 G CA -0.499 44.525 45.100 -0.127 0.000 0.645 151 G HN 0.280 nan 8.290 nan 0.000 0.498 152 C N 1.668 120.896 119.300 -0.120 0.000 2.653 152 C HA 0.590 5.050 4.460 -0.001 0.000 0.421 152 C C 1.555 176.467 174.990 -0.130 0.000 1.334 152 C CA 0.020 58.959 59.018 -0.133 0.000 1.885 152 C CB 0.772 28.432 27.740 -0.133 0.000 2.645 152 C HN 0.458 nan 8.230 nan 0.000 0.601 153 R N 0.989 121.456 120.500 -0.056 0.000 2.509 153 R HA 0.245 4.584 4.340 -0.001 0.000 0.297 153 R C -0.405 176.012 176.300 0.196 0.000 0.951 153 R CA 0.183 56.316 56.100 0.055 0.000 1.103 153 R CB 0.234 30.575 30.300 0.067 0.000 1.283 153 R HN 0.830 nan 8.270 nan 0.000 0.534 154 F N -1.074 118.879 119.950 0.005 0.000 2.686 154 F HA 0.666 5.192 4.527 -0.001 0.000 0.311 154 F C -0.743 175.079 175.800 0.037 0.000 1.128 154 F CA -1.667 56.344 58.000 0.018 0.000 0.946 154 F CB 0.996 39.999 39.000 0.006 0.000 1.336 154 F HN -0.070 nan 8.300 nan 0.000 0.457 155 C N 0.711 120.131 119.300 0.201 0.000 3.285 155 C HA 0.908 5.368 4.460 -0.001 0.000 0.320 155 C C -1.393 173.804 174.990 0.344 0.000 1.411 155 C CA -0.825 58.265 59.018 0.120 0.000 1.429 155 C CB 1.954 29.832 27.740 0.229 0.000 1.812 155 C HN 1.197 nan 8.230 nan 0.000 0.454 156 K N 0.667 121.228 120.400 0.268 0.000 2.498 156 K HA 0.497 4.816 4.320 -0.001 0.000 0.254 156 K C -2.304 174.373 176.600 0.128 0.000 0.933 156 K CA -0.080 56.359 56.287 0.252 0.000 0.806 156 K CB 2.327 34.928 32.500 0.168 0.000 1.301 156 K HN 0.987 nan 8.250 nan 0.000 0.432 157 W N 5.757 126.871 121.300 -0.310 0.000 2.900 157 W HA 0.407 5.066 4.660 -0.001 0.000 0.336 157 W C -1.459 174.866 176.519 -0.323 0.000 1.064 157 W CA -0.590 56.416 57.345 -0.565 0.000 1.237 157 W CB 1.313 29.805 29.460 -1.613 0.000 1.391 157 W HN 0.685 nan 8.180 nan 0.000 0.468 158 R N 4.841 125.238 120.500 -0.172 0.000 2.387 158 R HA 0.439 4.778 4.340 -0.001 0.000 0.314 158 R C -1.336 174.949 176.300 -0.025 0.000 0.958 158 R CA -0.290 55.794 56.100 -0.028 0.000 0.846 158 R CB 1.032 31.301 30.300 -0.051 0.000 1.147 158 R HN 0.536 nan 8.270 nan 0.000 0.447 159 N N 1.990 120.754 118.700 0.106 0.000 2.269 159 N HA 0.396 5.135 4.740 -0.001 0.000 0.304 159 N C -1.285 174.215 175.510 -0.017 0.000 1.072 159 N CA -0.611 52.457 53.050 0.029 0.000 0.802 159 N CB 2.397 40.921 38.487 0.062 0.000 1.348 159 N HN 0.388 nan 8.380 nan 0.000 0.484 160 V N -0.916 118.900 119.914 -0.164 0.000 2.864 160 V HA 0.692 4.811 4.120 -0.001 0.000 0.314 160 V C -1.464 174.448 176.094 -0.304 0.000 1.073 160 V CA -0.652 61.603 62.300 -0.076 0.000 0.956 160 V CB 1.319 33.143 31.823 0.001 0.000 1.023 160 V HN 0.560 nan 8.190 nan 0.000 0.435 161 Y N 1.344 121.698 120.300 0.090 0.000 2.346 161 Y HA 0.617 5.166 4.550 -0.001 0.000 0.332 161 Y C 0.039 175.967 175.900 0.047 0.000 0.985 161 Y CA -0.733 57.410 58.100 0.071 0.000 1.112 161 Y CB 2.124 40.627 38.460 0.071 0.000 1.170 161 Y HN 0.739 nan 8.280 nan 0.000 0.447 162 K N 4.642 125.132 120.400 0.150 0.000 2.263 162 K HA 0.525 4.844 4.320 -0.001 0.000 0.272 162 K C -0.908 175.730 176.600 0.063 0.000 1.033 162 K CA -0.376 55.968 56.287 0.095 0.000 0.884 162 K CB 0.611 33.152 32.500 0.068 0.000 1.107 162 K HN 0.735 nan 8.250 nan 0.000 0.460 163 I N 4.917 125.494 120.570 0.011 0.000 2.452 163 I HA 0.019 4.188 4.170 -0.001 0.000 0.287 163 I C -0.025 176.098 176.117 0.011 0.000 1.079 163 I CA 0.248 61.514 61.300 -0.057 0.000 1.387 163 I CB 0.781 38.599 38.000 -0.305 0.000 1.404 163 I HN 0.501 nan 8.210 nan 0.000 0.522 164 Q N 6.266 126.076 119.800 0.017 0.000 2.304 164 Q HA 0.331 4.670 4.340 -0.001 0.000 0.270 164 Q C -0.427 175.588 176.000 0.024 0.000 1.035 164 Q CA -0.892 54.931 55.803 0.034 0.000 0.781 164 Q CB 1.875 30.633 28.738 0.034 0.000 1.261 164 Q HN 0.586 nan 8.270 nan 0.000 0.444 165 N N 1.089 119.808 118.700 0.031 0.000 2.735 165 N HA -0.228 4.511 4.740 -0.001 0.000 0.248 165 N C 0.512 176.030 175.510 0.012 0.000 1.083 165 N CA 1.229 54.292 53.050 0.022 0.000 0.703 165 N CB -1.222 37.274 38.487 0.016 0.000 1.005 165 N HN 1.182 nan 8.380 nan 0.000 0.550 166 G N -1.825 106.982 108.800 0.013 0.000 2.153 166 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 166 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 166 G C 0.160 175.036 174.900 -0.040 0.000 0.994 166 G CA 1.503 46.597 45.100 -0.011 0.000 0.698 166 G HN 0.929 nan 8.290 nan 0.000 0.521 167 T N -2.054 112.480 114.554 -0.033 0.000 2.665 167 T HA 0.759 5.108 4.350 -0.001 0.000 0.303 167 T C -1.013 173.687 174.700 -0.000 0.000 1.334 167 T CA 0.622 62.703 62.100 -0.032 0.000 1.011 167 T CB 1.734 70.585 68.868 -0.028 0.000 1.573 167 T HN 1.639 nan 8.240 nan 0.000 0.492 168 V N 0.275 120.207 119.914 0.030 0.000 3.049 168 V HA 0.895 5.014 4.120 -0.001 0.000 0.309 168 V C 0.039 176.191 176.094 0.096 0.000 1.148 168 V CA -0.586 61.763 62.300 0.082 0.000 0.990 168 V CB 1.358 33.262 31.823 0.136 0.000 1.039 168 V HN 1.181 nan 8.190 nan 0.000 0.430 169 S N 1.190 116.951 115.700 0.101 0.000 2.585 169 S HA 0.296 4.766 4.470 -0.001 0.000 0.273 169 S C 0.689 175.369 174.600 0.134 0.000 1.339 169 S CA -0.043 58.214 58.200 0.095 0.000 1.028 169 S CB 1.127 64.370 63.200 0.072 0.000 0.906 169 S HN 0.843 nan 8.310 nan 0.000 0.528 170 E N 2.132 122.406 120.200 0.125 0.000 2.204 170 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 170 E C 2.099 178.780 176.600 0.136 0.000 0.989 170 E CA 0.955 57.443 56.400 0.147 0.000 0.824 170 E CB -0.541 29.235 29.700 0.126 0.000 0.756 170 E HN 0.736 nan 8.360 nan 0.000 0.477 171 S N 0.941 116.707 115.700 0.110 0.000 2.368 171 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 171 S C 2.071 176.766 174.600 0.159 0.000 1.030 171 S CA 1.205 59.468 58.200 0.104 0.000 0.999 171 S CB -0.130 63.097 63.200 0.046 0.000 0.844 171 S HN 0.418 nan 8.310 nan 0.000 0.459 172 A N 1.063 123.979 122.820 0.160 0.000 1.898 172 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 172 A C 2.346 180.115 177.584 0.308 0.000 1.181 172 A CA 1.308 53.467 52.037 0.204 0.000 0.620 172 A CB -0.892 18.211 19.000 0.171 0.000 0.819 172 A HN 0.325 nan 8.150 nan 0.000 0.442 173 V N 0.273 120.363 119.914 0.294 0.000 2.287 173 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 173 V C 2.700 178.919 176.094 0.209 0.000 1.053 173 V CA 2.385 64.845 62.300 0.267 0.000 1.027 173 V CB -0.833 31.048 31.823 0.096 0.000 0.646 173 V HN 0.522 nan 8.190 nan 0.000 0.447 174 R N -1.307 119.300 120.500 0.178 0.000 2.062 174 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 174 R C 2.272 178.684 176.300 0.187 0.000 1.128 174 R CA 1.723 57.915 56.100 0.154 0.000 0.960 174 R CB -0.535 29.852 30.300 0.146 0.000 0.855 174 R HN 0.479 nan 8.270 nan 0.000 0.432 175 F N 2.508 122.507 119.950 0.082 0.000 2.134 175 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 175 F C 1.817 177.656 175.800 0.064 0.000 1.097 175 F CA 1.476 59.514 58.000 0.064 0.000 1.264 175 F CB -0.166 38.864 39.000 0.050 0.000 1.001 175 F HN -0.055 nan 8.300 nan 0.000 0.479 176 N N 0.471 119.251 118.700 0.133 0.000 2.331 176 N HA -0.075 4.665 4.740 -0.001 0.000 0.180 176 N C 1.927 177.466 175.510 0.048 0.000 1.019 176 N CA 1.180 54.249 53.050 0.031 0.000 0.881 176 N CB -0.696 37.768 38.487 -0.039 0.000 0.972 176 N HN 0.388 nan 8.380 nan 0.000 0.435 177 A N 1.290 124.178 122.820 0.113 0.000 1.898 177 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 177 A C 2.049 179.587 177.584 -0.077 0.000 1.181 177 A CA 1.086 53.162 52.037 0.065 0.000 0.620 177 A CB -0.240 18.808 19.000 0.081 0.000 0.819 177 A HN 0.076 nan 8.150 nan 0.000 0.442 178 E N -0.277 119.850 120.200 -0.122 0.000 2.110 178 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 178 E C 2.130 178.508 176.600 -0.369 0.000 0.988 178 E CA 1.616 57.894 56.400 -0.203 0.000 0.804 178 E CB -0.685 28.929 29.700 -0.143 0.000 0.745 178 E HN 0.591 nan 8.360 nan 0.000 0.458 179 T N 1.817 116.122 114.554 -0.415 0.000 2.708 179 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 179 T C 2.152 176.553 174.700 -0.500 0.000 1.037 179 T CA 0.813 62.648 62.100 -0.442 0.000 1.146 179 T CB -0.263 68.413 68.868 -0.319 0.000 0.865 179 T HN 0.088 nan 8.240 nan 0.000 0.435 180 L N 0.704 121.718 121.223 -0.349 0.000 2.042 180 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 180 L C 3.008 179.692 176.870 -0.310 0.000 1.076 180 L CA 1.296 55.953 54.840 -0.305 0.000 0.749 180 L CB -0.640 41.370 42.059 -0.081 0.000 0.893 180 L HN 0.254 nan 8.230 nan 0.000 0.432 181 A N -0.014 122.575 122.820 -0.386 0.000 1.902 181 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 181 A C 2.338 179.501 177.584 -0.701 0.000 1.181 181 A CA 1.813 53.537 52.037 -0.522 0.000 0.623 181 A CB -0.466 18.179 19.000 -0.593 0.000 0.818 181 A HN 0.282 nan 8.150 nan 0.000 0.443 182 R N -0.940 119.094 120.500 -0.777 0.000 2.081 182 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 182 R C 1.960 177.915 176.300 -0.575 0.000 1.131 182 R CA 2.111 57.848 56.100 -0.605 0.000 0.960 182 R CB -1.145 28.889 30.300 -0.444 0.000 0.856 182 R HN 0.658 nan 8.270 nan 0.000 0.436 183 Y N 0.164 119.962 120.300 -0.837 0.000 2.165 183 Y HA -0.131 4.418 4.550 -0.001 0.000 0.286 183 Y C 1.931 177.425 175.900 -0.677 0.000 1.155 183 Y CA 1.777 59.255 58.100 -1.035 0.000 1.164 183 Y CB -0.859 36.713 38.460 -1.481 0.000 0.978 183 Y HN 0.108 nan 8.280 nan 0.000 0.513 184 A N 0.498 122.756 122.820 -0.936 0.000 1.908 184 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 184 A C 2.129 179.363 177.584 -0.582 0.000 1.181 184 A CA 2.143 53.673 52.037 -0.844 0.000 0.627 184 A CB -1.106 17.582 19.000 -0.520 0.000 0.818 184 A HN 0.502 nan 8.150 nan 0.000 0.445 185 I N -0.012 120.284 120.570 -0.456 0.000 2.202 185 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 185 I C 2.389 178.350 176.117 -0.259 0.000 1.091 185 I CA 1.053 62.176 61.300 -0.294 0.000 1.368 185 I CB -0.497 37.388 38.000 -0.191 0.000 1.058 185 I HN 0.275 nan 8.210 nan 0.000 0.410 186 L N -0.768 120.255 121.223 -0.333 0.000 2.131 186 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 186 L C 2.490 179.307 176.870 -0.089 0.000 1.092 186 L CA 1.097 55.809 54.840 -0.213 0.000 0.759 186 L CB -0.661 41.197 42.059 -0.336 0.000 0.903 186 L HN 0.192 nan 8.230 nan 0.000 0.435 187 S N -0.504 115.051 115.700 -0.241 0.000 2.345 187 S HA -0.201 4.269 4.470 -0.001 0.000 0.220 187 S C 1.917 176.459 174.600 -0.096 0.000 1.031 187 S CA 1.146 59.307 58.200 -0.065 0.000 0.996 187 S CB -0.207 62.809 63.200 -0.307 0.000 0.882 187 S HN 0.457 nan 8.310 nan 0.000 0.445 188 Q N 0.158 119.860 119.800 -0.163 0.000 2.124 188 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 188 Q C 2.005 177.981 176.000 -0.041 0.000 0.977 188 Q CA 0.928 56.667 55.803 -0.106 0.000 0.850 188 Q CB -0.236 28.428 28.738 -0.124 0.000 0.901 188 Q HN 0.412 nan 8.270 nan 0.000 0.429 189 M N -0.178 119.403 119.600 -0.032 0.000 2.296 189 M HA -0.056 4.423 4.480 -0.001 0.000 0.265 189 M C 1.640 177.975 176.300 0.059 0.000 1.064 189 M CA 1.180 56.504 55.300 0.039 0.000 1.109 189 M CB -0.319 32.289 32.600 0.013 0.000 1.396 189 M HN -0.011 nan 8.290 nan 0.000 0.430 190 S N -0.647 115.022 115.700 -0.051 0.000 2.575 190 S HA 0.308 4.778 4.470 -0.001 0.000 0.215 190 S C 1.353 175.584 174.600 -0.615 0.000 0.966 190 S CA 0.580 58.681 58.200 -0.165 0.000 0.911 190 S CB 0.192 63.378 63.200 -0.023 0.000 0.780 190 S HN 0.699 nan 8.310 nan 0.000 0.514 191 G N 1.408 109.740 108.800 -0.781 0.000 2.132 191 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.234 191 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.234 191 G C -0.186 174.564 174.900 -0.251 0.000 0.989 191 G CA -0.255 44.166 45.100 -1.133 0.000 0.676 191 G HN 0.450 nan 8.290 nan 0.000 0.522 192 L N 0.719 121.881 121.223 -0.102 0.000 2.333 192 L HA 0.573 4.912 4.340 -0.001 0.000 0.280 192 L C 0.690 177.581 176.870 0.035 0.000 1.004 192 L CA -1.333 53.531 54.840 0.041 0.000 0.820 192 L CB 2.079 44.188 42.059 0.085 0.000 1.247 192 L HN -0.096 nan 8.230 nan 0.000 0.416 193 V N 5.363 125.337 119.914 0.099 0.000 2.485 193 V HA 0.111 4.231 4.120 -0.001 0.000 0.287 193 V C -1.776 174.377 176.094 0.098 0.000 1.022 193 V CA -0.893 61.447 62.300 0.068 0.000 1.067 193 V CB 0.646 32.516 31.823 0.078 0.000 0.967 193 V HN 0.583 nan 8.190 nan 0.000 0.479 194 P HA 0.366 nan 4.420 nan 0.000 0.292 194 P C -0.659 176.713 177.300 0.118 0.000 1.287 194 P CA -0.314 62.782 63.100 -0.007 0.000 0.800 194 P CB 1.178 32.621 31.700 -0.429 0.000 0.945 195 I N 3.907 124.652 120.570 0.293 0.000 2.297 195 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 195 I C 0.311 176.599 176.117 0.285 0.000 1.033 195 I CA -0.918 60.508 61.300 0.211 0.000 1.253 195 I CB 1.423 39.550 38.000 0.213 0.000 1.396 195 I HN 0.016 nan 8.210 nan 0.000 0.476 196 V N 6.826 126.850 119.914 0.183 0.000 2.408 196 V HA 0.125 4.244 4.120 -0.001 0.000 0.267 196 V C 0.411 176.558 176.094 0.088 0.000 1.047 196 V CA -0.290 62.116 62.300 0.177 0.000 0.937 196 V CB 1.016 32.886 31.823 0.078 0.000 0.999 196 V HN 0.701 nan 8.190 nan 0.000 0.472 197 E N 8.269 128.541 120.200 0.120 0.000 2.121 197 E HA 0.353 4.702 4.350 -0.001 0.000 0.255 197 E C -2.598 174.115 176.600 0.189 0.000 0.906 197 E CA -1.948 54.521 56.400 0.116 0.000 0.745 197 E CB 1.692 31.462 29.700 0.116 0.000 1.155 197 E HN 0.449 nan 8.360 nan 0.000 0.424 198 P HA 0.199 nan 4.420 nan 0.000 0.231 198 P C -0.970 176.627 177.300 0.494 0.000 1.772 198 P CA -0.349 63.016 63.100 0.440 0.000 1.167 198 P CB 0.401 32.321 31.700 0.368 0.000 1.691 199 E N 3.046 123.515 120.200 0.449 0.000 2.105 199 E HA 0.217 4.566 4.350 -0.001 0.000 0.285 199 E C -0.705 176.157 176.600 0.435 0.000 1.055 199 E CA -0.650 55.987 56.400 0.394 0.000 0.843 199 E CB 0.763 30.620 29.700 0.262 0.000 1.067 199 E HN 0.094 nan 8.360 nan 0.000 0.398 200 V N 7.164 127.294 119.914 0.359 0.000 2.389 200 V HA 0.094 4.213 4.120 -0.001 0.000 0.264 200 V C 0.654 176.865 176.094 0.195 0.000 1.049 200 V CA -0.071 62.364 62.300 0.225 0.000 0.932 200 V CB 0.583 32.424 31.823 0.030 0.000 1.011 200 V HN 0.844 nan 8.190 nan 0.000 0.475 201 M N 4.546 124.256 119.600 0.183 0.000 2.252 201 M HA 0.168 4.648 4.480 -0.001 0.000 0.333 201 M C 1.356 177.762 176.300 0.177 0.000 1.111 201 M CA 0.362 55.759 55.300 0.161 0.000 1.140 201 M CB 0.646 33.327 32.600 0.134 0.000 1.538 201 M HN 0.583 nan 8.290 nan 0.000 0.448 202 I N 0.990 121.663 120.570 0.171 0.000 2.928 202 I HA -0.113 4.056 4.170 -0.001 0.000 0.266 202 I C 0.302 176.525 176.117 0.176 0.000 1.234 202 I CA 0.424 61.834 61.300 0.184 0.000 1.483 202 I CB 0.085 38.154 38.000 0.115 0.000 1.097 202 I HN 0.612 nan 8.210 nan 0.000 0.455 203 D N 2.679 123.169 120.400 0.151 0.000 2.533 203 D HA 0.310 4.949 4.640 -0.001 0.000 0.236 203 D C 0.412 176.815 176.300 0.172 0.000 1.137 203 D CA 1.353 55.422 54.000 0.114 0.000 0.867 203 D CB 0.705 41.560 40.800 0.091 0.000 1.170 203 D HN 0.496 nan 8.370 nan 0.000 0.474 204 G N 1.438 110.281 108.800 0.072 0.000 2.355 204 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.619 204 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.619 204 G C -0.083 174.759 174.900 -0.096 0.000 1.337 204 G CA -0.792 44.359 45.100 0.084 0.000 0.993 204 G HN 0.379 nan 8.290 nan 0.000 0.599 205 K N 0.319 120.695 120.400 -0.041 0.000 2.358 205 K HA 0.113 4.433 4.320 -0.001 0.000 0.197 205 K C 1.043 177.573 176.600 -0.116 0.000 1.025 205 K CA -0.116 56.115 56.287 -0.093 0.000 1.104 205 K CB 0.099 32.584 32.500 -0.025 0.000 0.855 205 K HN 0.751 nan 8.250 nan 0.000 0.531 206 H N 1.268 120.333 119.070 -0.008 0.000 2.852 206 H HA 0.009 4.565 4.556 -0.001 0.000 0.362 206 H C -0.272 175.040 175.328 -0.027 0.000 1.122 206 H CA -0.144 55.896 56.048 -0.015 0.000 1.419 206 H CB 0.386 30.140 29.762 -0.013 0.000 1.401 206 H HN 0.052 nan 8.280 nan 0.000 0.609 207 D N 1.338 121.773 120.400 0.059 0.000 2.506 207 D HA 0.056 4.695 4.640 -0.001 0.000 0.272 207 D C 1.429 177.744 176.300 0.025 0.000 1.214 207 D CA -0.811 53.181 54.000 -0.012 0.000 1.067 207 D CB 0.885 41.674 40.800 -0.017 0.000 1.117 207 D HN 0.592 nan 8.370 nan 0.000 0.578 208 I N -0.396 120.123 120.570 -0.086 0.000 2.394 208 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 208 I C 0.982 177.033 176.117 -0.111 0.000 1.136 208 I CA 1.275 62.468 61.300 -0.178 0.000 1.425 208 I CB 0.005 37.728 38.000 -0.462 0.000 1.079 208 I HN 0.243 nan 8.210 nan 0.000 0.425 209 D N 0.153 120.539 120.400 -0.023 0.000 2.144 209 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 209 D C 2.085 178.426 176.300 0.069 0.000 0.984 209 D CA 1.690 55.760 54.000 0.116 0.000 0.834 209 D CB -0.211 40.657 40.800 0.114 0.000 0.955 209 D HN 0.340 nan 8.370 nan 0.000 0.465 210 T N 0.162 114.743 114.554 0.044 0.000 2.777 210 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 210 T C 2.148 176.815 174.700 -0.054 0.000 1.040 210 T CA 0.912 63.016 62.100 0.006 0.000 1.141 210 T CB -0.489 68.403 68.868 0.040 0.000 0.868 210 T HN 0.269 nan 8.240 nan 0.000 0.444 211 C N 1.550 120.844 119.300 -0.009 0.000 2.429 211 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 211 C C 2.792 177.717 174.990 -0.108 0.000 1.262 211 C CA 1.025 59.997 59.018 -0.077 0.000 1.733 211 C CB -1.076 26.690 27.740 0.042 0.000 2.010 211 C HN 0.454 nan 8.230 nan 0.000 0.483 212 Q N 0.745 120.535 119.800 -0.018 0.000 2.020 212 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 212 Q C 2.519 178.466 176.000 -0.088 0.000 0.982 212 Q CA 1.712 57.517 55.803 0.005 0.000 0.838 212 Q CB -0.458 28.417 28.738 0.229 0.000 0.899 212 Q HN 0.649 nan 8.270 nan 0.000 0.423 213 R N -0.305 120.162 120.500 -0.056 0.000 2.073 213 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 213 R C 2.441 178.670 176.300 -0.118 0.000 1.134 213 R CA 1.385 57.439 56.100 -0.076 0.000 0.952 213 R CB -0.894 29.370 30.300 -0.059 0.000 0.850 213 R HN 0.196 nan 8.270 nan 0.000 0.433 214 V N 0.865 120.689 119.914 -0.150 0.000 2.358 214 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 214 V C 2.369 178.285 176.094 -0.296 0.000 1.047 214 V CA 1.801 64.002 62.300 -0.165 0.000 1.035 214 V CB -0.414 31.302 31.823 -0.178 0.000 0.658 214 V HN 0.282 nan 8.190 nan 0.000 0.452 215 S N -0.704 114.719 115.700 -0.462 0.000 2.368 215 S HA -0.249 4.220 4.470 -0.001 0.000 0.225 215 S C 2.012 176.014 174.600 -0.997 0.000 1.030 215 S CA 1.750 59.363 58.200 -0.979 0.000 0.999 215 S CB -0.266 62.233 63.200 -1.168 0.000 0.844 215 S HN 0.708 nan 8.310 nan 0.000 0.459 216 E N 0.059 119.959 120.200 -0.500 0.000 2.077 216 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 216 E C 1.999 178.545 176.600 -0.091 0.000 0.989 216 E CA 1.145 57.417 56.400 -0.212 0.000 0.800 216 E CB -0.100 29.550 29.700 -0.083 0.000 0.746 216 E HN 0.573 nan 8.360 nan 0.000 0.452 217 H N -0.278 118.676 119.070 -0.193 0.000 2.321 217 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 217 H C 1.931 177.182 175.328 -0.128 0.000 1.087 217 H CA 1.802 57.777 56.048 -0.121 0.000 1.319 217 H CB -0.203 29.492 29.762 -0.112 0.000 1.379 217 H HN 0.012 nan 8.280 nan 0.000 0.501 218 V N -0.387 119.365 119.914 -0.269 0.000 2.270 218 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 218 V C 2.127 178.147 176.094 -0.123 0.000 1.043 218 V CA 1.725 63.798 62.300 -0.379 0.000 1.014 218 V CB -0.582 30.826 31.823 -0.692 0.000 0.645 218 V HN 0.556 nan 8.190 nan 0.000 0.447 219 W N 0.107 121.299 121.300 -0.180 0.000 2.374 219 W HA -0.049 4.610 4.660 -0.001 0.000 0.288 219 W C 2.621 179.104 176.519 -0.061 0.000 1.218 219 W CA 0.884 58.171 57.345 -0.097 0.000 1.245 219 W CB -1.025 28.402 29.460 -0.055 0.000 1.126 219 W HN 0.153 nan 8.180 nan 0.000 0.545 220 R N 1.220 121.804 120.500 0.140 0.000 2.096 220 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 220 R C 1.839 178.163 176.300 0.040 0.000 1.127 220 R CA 1.953 58.099 56.100 0.076 0.000 0.968 220 R CB -0.381 29.939 30.300 0.034 0.000 0.861 220 R HN 0.082 nan 8.270 nan 0.000 0.440 221 E N -0.043 120.142 120.200 -0.025 0.000 2.152 221 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 221 E C 1.910 178.537 176.600 0.045 0.000 0.983 221 E CA 0.850 57.239 56.400 -0.018 0.000 0.818 221 E CB -0.066 29.582 29.700 -0.087 0.000 0.758 221 E HN 0.114 nan 8.360 nan 0.000 0.467 222 V N -0.270 119.688 119.914 0.074 0.000 2.343 222 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 222 V C 2.327 178.486 176.094 0.108 0.000 1.051 222 V CA 1.542 63.896 62.300 0.090 0.000 1.036 222 V CB -0.373 31.518 31.823 0.115 0.000 0.654 222 V HN 0.184 nan 8.190 nan 0.000 0.451 223 V N 0.273 120.279 119.914 0.153 0.000 2.343 223 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 223 V C 2.717 178.942 176.094 0.217 0.000 1.051 223 V CA 1.971 64.421 62.300 0.249 0.000 1.036 223 V CB -1.119 30.818 31.823 0.189 0.000 0.654 223 V HN 0.560 nan 8.190 nan 0.000 0.451 224 A N 0.016 122.915 122.820 0.133 0.000 1.908 224 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 224 A C 2.410 180.062 177.584 0.113 0.000 1.181 224 A CA 2.301 54.404 52.037 0.109 0.000 0.627 224 A CB -0.772 18.269 19.000 0.068 0.000 0.818 224 A HN 0.585 nan 8.150 nan 0.000 0.445 225 A N -0.480 122.399 122.820 0.098 0.000 1.898 225 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 225 A C 2.160 179.814 177.584 0.117 0.000 1.181 225 A CA 1.374 53.478 52.037 0.111 0.000 0.620 225 A CB -0.564 18.460 19.000 0.039 0.000 0.819 225 A HN 0.463 nan 8.150 nan 0.000 0.442 226 L N -0.560 120.685 121.223 0.037 0.000 2.083 226 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 226 L C 2.903 179.762 176.870 -0.017 0.000 1.083 226 L CA 1.176 55.962 54.840 -0.091 0.000 0.752 226 L CB -0.463 41.450 42.059 -0.244 0.000 0.899 226 L HN 0.416 nan 8.230 nan 0.000 0.433 227 Q N -0.061 119.834 119.800 0.159 0.000 2.084 227 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 227 Q C 2.334 178.388 176.000 0.091 0.000 0.978 227 Q CA 1.406 57.326 55.803 0.195 0.000 0.844 227 Q CB -0.242 28.632 28.738 0.227 0.000 0.898 227 Q HN 0.516 nan 8.270 nan 0.000 0.426 228 R N -0.207 120.341 120.500 0.080 0.000 2.096 228 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 228 R C 1.882 178.132 176.300 -0.083 0.000 1.127 228 R CA 0.869 56.971 56.100 0.004 0.000 0.968 228 R CB -0.149 30.149 30.300 -0.002 0.000 0.861 228 R HN 0.453 nan 8.270 nan 0.000 0.440 229 H N -0.755 118.272 119.070 -0.072 0.000 2.547 229 H HA 0.075 4.631 4.556 -0.001 0.000 0.266 229 H C 0.886 176.143 175.328 -0.118 0.000 0.988 229 H CA 0.713 56.699 56.048 -0.104 0.000 1.147 229 H CB 0.589 30.263 29.762 -0.147 0.000 1.365 229 H HN 0.447 nan 8.280 nan 0.000 0.589 230 G N 1.808 110.594 108.800 -0.023 0.000 2.225 230 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 230 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 230 G C 0.378 175.191 174.900 -0.145 0.000 1.060 230 G CA 0.517 45.581 45.100 -0.061 0.000 0.833 230 G HN 0.337 nan 8.290 nan 0.000 0.498 231 V N 0.147 119.893 119.914 -0.280 0.000 3.032 231 V HA 0.305 4.424 4.120 -0.001 0.000 0.307 231 V C 1.247 177.075 176.094 -0.443 0.000 1.097 231 V CA 0.048 62.087 62.300 -0.434 0.000 1.191 231 V CB 0.686 32.082 31.823 -0.712 0.000 0.964 231 V HN 0.326 nan 8.190 nan 0.000 0.494 232 I N 6.942 127.324 120.570 -0.314 0.000 2.294 232 I HA 0.088 4.257 4.170 -0.001 0.000 0.295 232 I C 0.350 176.355 176.117 -0.186 0.000 1.098 232 I CA 0.183 61.380 61.300 -0.171 0.000 1.277 232 I CB 0.600 38.549 38.000 -0.084 0.000 1.434 232 I HN 0.847 nan 8.210 nan 0.000 0.498 233 W N 3.404 124.688 121.300 -0.028 0.000 2.342 233 W HA -0.181 4.478 4.660 -0.001 0.000 0.297 233 W C 1.981 178.485 176.519 -0.025 0.000 1.213 233 W CA 0.631 57.960 57.345 -0.027 0.000 1.251 233 W CB -0.073 29.377 29.460 -0.017 0.000 1.136 233 W HN 0.476 nan 8.180 nan 0.000 0.526 234 E N -0.949 119.366 120.200 0.191 0.000 2.401 234 E HA -0.052 4.297 4.350 -0.001 0.000 0.199 234 E C 1.827 178.456 176.600 0.049 0.000 1.023 234 E CA 1.174 57.637 56.400 0.106 0.000 0.859 234 E CB -0.517 29.226 29.700 0.073 0.000 0.780 234 E HN 0.206 nan 8.360 nan 0.000 0.523 235 G N -0.145 108.667 108.800 0.018 0.000 4.144 235 G HA2 0.293 4.253 3.960 -0.001 0.000 0.297 235 G HA3 0.293 4.253 3.960 -0.001 0.000 0.297 235 G C -0.169 174.704 174.900 -0.045 0.000 1.090 235 G CA 0.015 45.106 45.100 -0.015 0.000 0.870 235 G HN 0.291 nan 8.290 nan 0.000 0.532 236 C N -1.134 118.146 119.300 -0.033 0.000 3.236 236 C HA 0.920 5.380 4.460 -0.001 0.000 0.312 236 C C -0.785 174.196 174.990 -0.016 0.000 1.374 236 C CA -1.286 57.699 59.018 -0.056 0.000 1.455 236 C CB 1.121 28.777 27.740 -0.139 0.000 1.834 236 C HN 0.125 nan 8.230 nan 0.000 0.460 237 L N 0.725 121.931 121.223 -0.027 0.000 2.376 237 L HA 0.743 5.082 4.340 -0.001 0.000 0.258 237 L C -1.087 175.748 176.870 -0.059 0.000 1.013 237 L CA -0.655 54.158 54.840 -0.045 0.000 0.822 237 L CB 1.882 43.895 42.059 -0.077 0.000 1.388 237 L HN 0.751 nan 8.230 nan 0.000 0.413 238 L N 1.863 123.006 121.223 -0.132 0.000 2.334 238 L HA 0.506 4.845 4.340 -0.001 0.000 0.276 238 L C -0.591 176.138 176.870 -0.235 0.000 1.014 238 L CA -0.090 54.635 54.840 -0.193 0.000 0.815 238 L CB 1.467 43.336 42.059 -0.316 0.000 1.268 238 L HN 0.542 nan 8.230 nan 0.000 0.428 239 K N 6.647 126.947 120.400 -0.167 0.000 2.624 239 K HA 0.514 4.833 4.320 -0.001 0.000 0.200 239 K C -2.807 173.745 176.600 -0.080 0.000 1.036 239 K CA -1.528 54.690 56.287 -0.116 0.000 1.029 239 K CB 1.055 33.559 32.500 0.007 0.000 1.317 239 K HN 0.387 nan 8.250 nan 0.000 0.555 240 P HA 0.187 nan 4.420 nan 0.000 0.286 240 P C -1.173 176.314 177.300 0.312 0.000 1.292 240 P CA -0.695 62.374 63.100 -0.051 0.000 0.842 240 P CB 1.005 32.335 31.700 -0.617 0.000 1.207 241 N N 0.733 119.732 118.700 0.499 0.000 2.483 241 N HA 0.188 4.927 4.740 -0.001 0.000 0.269 241 N C 0.083 175.928 175.510 0.560 0.000 1.209 241 N CA -0.297 53.039 53.050 0.476 0.000 0.969 241 N CB 0.478 39.203 38.487 0.396 0.000 1.173 241 N HN 0.392 nan 8.380 nan 0.000 0.475 242 M N 0.444 120.259 119.600 0.360 0.000 2.227 242 M HA 0.179 4.658 4.480 -0.001 0.000 0.316 242 M C -0.175 176.237 176.300 0.187 0.000 1.144 242 M CA -0.840 54.574 55.300 0.189 0.000 1.121 242 M CB 1.259 33.836 32.600 -0.040 0.000 1.440 242 M HN 0.209 nan 8.290 nan 0.000 0.473 243 V N 3.229 123.218 119.914 0.126 0.000 2.368 243 V HA 0.372 4.492 4.120 -0.001 0.000 0.266 243 V C -0.100 175.969 176.094 -0.042 0.000 1.045 243 V CA -0.372 61.967 62.300 0.065 0.000 0.899 243 V CB 0.371 32.256 31.823 0.103 0.000 1.006 243 V HN 0.678 nan 8.190 nan 0.000 0.470 244 V N 4.098 123.995 119.914 -0.028 0.000 3.159 244 V HA 0.791 4.910 4.120 -0.001 0.000 0.308 244 V C -2.776 173.292 176.094 -0.044 0.000 1.190 244 V CA -2.446 59.804 62.300 -0.083 0.000 1.037 244 V CB 2.489 34.298 31.823 -0.023 0.000 1.060 244 V HN 0.554 nan 8.190 nan 0.000 0.437 245 P HA 0.251 nan 4.420 nan 0.000 0.272 245 P C 0.369 177.564 177.300 -0.174 0.000 1.230 245 P CA 0.485 63.517 63.100 -0.113 0.000 0.788 245 P CB 0.623 32.248 31.700 -0.125 0.000 0.949 246 G N 0.525 109.027 108.800 -0.497 0.000 2.484 246 G HA2 0.190 4.150 3.960 -0.001 0.000 0.235 246 G HA3 0.190 4.150 3.960 -0.001 0.000 0.235 246 G C 1.321 176.063 174.900 -0.263 0.000 1.282 246 G CA 0.161 44.851 45.100 -0.682 0.000 0.857 246 G HN 0.550 nan 8.290 nan 0.000 0.571 247 A N 1.027 123.763 122.820 -0.139 0.000 2.024 247 A HA 0.001 4.321 4.320 -0.001 0.000 0.220 247 A C 1.808 179.352 177.584 -0.068 0.000 1.164 247 A CA 1.758 53.756 52.037 -0.065 0.000 0.643 247 A CB -0.067 18.922 19.000 -0.019 0.000 0.806 247 A HN 0.563 nan 8.150 nan 0.000 0.451 248 E N -0.695 119.451 120.200 -0.089 0.000 2.499 248 E HA 0.081 4.430 4.350 -0.001 0.000 0.199 248 E C 1.610 178.163 176.600 -0.079 0.000 1.016 248 E CA 0.534 56.895 56.400 -0.064 0.000 0.933 248 E CB 0.248 29.924 29.700 -0.040 0.000 1.050 248 E HN 0.670 nan 8.360 nan 0.000 0.462 249 S N -0.760 114.870 115.700 -0.118 0.000 2.436 249 S HA 0.044 4.513 4.470 -0.001 0.000 0.228 249 S C 1.931 176.490 174.600 -0.068 0.000 1.014 249 S CA 0.574 58.709 58.200 -0.109 0.000 0.950 249 S CB -0.193 62.914 63.200 -0.156 0.000 0.784 249 S HN 0.331 nan 8.310 nan 0.000 0.504 250 G N 0.976 109.741 108.800 -0.059 0.000 2.148 250 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 250 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 250 G C -0.047 174.830 174.900 -0.038 0.000 0.981 250 G CA 0.504 45.580 45.100 -0.040 0.000 0.670 250 G HN 0.630 nan 8.290 nan 0.000 0.528 251 K N 0.262 120.633 120.400 -0.050 0.000 2.185 251 K HA 0.700 5.020 4.320 -0.001 0.000 0.240 251 K C 0.432 177.008 176.600 -0.040 0.000 0.983 251 K CA -0.015 56.245 56.287 -0.046 0.000 0.873 251 K CB 1.485 33.950 32.500 -0.059 0.000 1.118 251 K HN 0.308 nan 8.250 nan 0.000 0.441 252 T N -2.417 112.117 114.554 -0.033 0.000 2.924 252 T HA 0.777 5.126 4.350 -0.001 0.000 0.291 252 T C -0.952 173.726 174.700 -0.038 0.000 1.045 252 T CA -1.016 61.073 62.100 -0.018 0.000 1.015 252 T CB 1.819 70.687 68.868 0.001 0.000 1.103 252 T HN 0.560 nan 8.240 nan 0.000 0.496 253 A N 1.057 123.859 122.820 -0.029 0.000 2.375 253 A HA 0.845 5.164 4.320 -0.001 0.000 0.295 253 A C 0.159 177.719 177.584 -0.039 0.000 1.066 253 A CA -0.710 51.279 52.037 -0.080 0.000 0.722 253 A CB 0.903 19.796 19.000 -0.178 0.000 1.206 253 A HN 1.509 nan 8.150 nan 0.000 0.435 254 A N 3.748 126.554 122.820 -0.023 0.000 2.445 254 A HA 0.567 4.886 4.320 -0.001 0.000 0.242 254 A C -1.458 176.120 177.584 -0.009 0.000 1.075 254 A CA -0.966 51.084 52.037 0.023 0.000 0.777 254 A CB -0.225 18.788 19.000 0.023 0.000 1.013 254 A HN 0.553 nan 8.150 nan 0.000 0.493 255 P HA -0.179 nan 4.420 nan 0.000 0.216 255 P C 0.813 178.112 177.300 -0.003 0.000 1.150 255 P CA 1.639 64.784 63.100 0.075 0.000 0.843 255 P CB 0.186 32.020 31.700 0.223 0.000 0.787 256 E N -0.748 119.473 120.200 0.035 0.000 2.110 256 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 256 E C 2.108 178.747 176.600 0.065 0.000 0.988 256 E CA 1.076 57.505 56.400 0.049 0.000 0.804 256 E CB -0.833 28.894 29.700 0.046 0.000 0.745 256 E HN 0.396 nan 8.360 nan 0.000 0.458 257 Q N 0.333 120.156 119.800 0.039 0.000 2.083 257 Q HA -0.095 4.245 4.340 -0.001 0.000 0.198 257 Q C 2.049 178.117 176.000 0.112 0.000 0.969 257 Q CA 1.153 57.020 55.803 0.108 0.000 0.838 257 Q CB 0.149 28.901 28.738 0.023 0.000 0.900 257 Q HN 0.189 nan 8.270 nan 0.000 0.436 258 V N 1.212 121.052 119.914 -0.123 0.000 2.343 258 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 258 V C 2.391 178.439 176.094 -0.076 0.000 1.051 258 V CA 1.835 63.991 62.300 -0.240 0.000 1.036 258 V CB -1.051 30.331 31.823 -0.735 0.000 0.654 258 V HN 0.517 nan 8.190 nan 0.000 0.451 259 A N -0.498 122.297 122.820 -0.040 0.000 1.877 259 A HA -0.305 4.014 4.320 -0.001 0.000 0.216 259 A C 2.099 179.740 177.584 0.095 0.000 1.186 259 A CA 2.352 54.401 52.037 0.021 0.000 0.620 259 A CB -0.868 18.157 19.000 0.043 0.000 0.822 259 A HN 0.745 nan 8.150 nan 0.000 0.443 260 H N -1.903 117.209 119.070 0.070 0.000 2.267 260 H HA -0.210 4.346 4.556 -0.001 0.000 0.297 260 H C 1.835 177.197 175.328 0.057 0.000 1.080 260 H CA 2.498 58.581 56.048 0.057 0.000 1.278 260 H CB -0.427 29.363 29.762 0.048 0.000 1.365 260 H HN 0.511 nan 8.280 nan 0.000 0.489 261 Y N 0.110 120.416 120.300 0.010 0.000 2.181 261 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 261 Y C 2.954 178.841 175.900 -0.021 0.000 1.146 261 Y CA 1.866 59.949 58.100 -0.029 0.000 1.164 261 Y CB -0.683 37.786 38.460 0.015 0.000 0.982 261 Y HN 0.288 nan 8.280 nan 0.000 0.515 262 T N -0.783 113.874 114.554 0.171 0.000 2.701 262 T HA -0.145 4.204 4.350 -0.001 0.000 0.263 262 T C 2.132 176.963 174.700 0.218 0.000 1.040 262 T CA 1.654 63.874 62.100 0.200 0.000 1.147 262 T CB -0.750 68.174 68.868 0.093 0.000 0.865 262 T HN 0.087 nan 8.240 nan 0.000 0.426 263 V N 1.835 121.828 119.914 0.131 0.000 2.427 263 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 263 V C 2.443 178.585 176.094 0.079 0.000 1.051 263 V CA 1.653 64.038 62.300 0.142 0.000 1.048 263 V CB -0.669 31.211 31.823 0.095 0.000 0.666 263 V HN 0.475 nan 8.190 nan 0.000 0.456 264 M N -0.007 119.554 119.600 -0.066 0.000 2.117 264 M HA -0.191 4.289 4.480 -0.001 0.000 0.262 264 M C 2.178 178.480 176.300 0.004 0.000 1.065 264 M CA 2.272 57.496 55.300 -0.126 0.000 1.114 264 M CB -0.320 32.054 32.600 -0.377 0.000 1.361 264 M HN 0.410 nan 8.290 nan 0.000 0.408 265 T N 1.559 116.157 114.554 0.074 0.000 2.777 265 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 265 T C 1.773 176.655 174.700 0.303 0.000 1.040 265 T CA 1.424 63.618 62.100 0.157 0.000 1.141 265 T CB -0.384 68.570 68.868 0.144 0.000 0.868 265 T HN 0.379 nan 8.240 nan 0.000 0.444 266 L N 0.827 122.260 121.223 0.351 0.000 2.017 266 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 266 L C 3.050 180.041 176.870 0.202 0.000 1.073 266 L CA 1.306 56.286 54.840 0.233 0.000 0.745 266 L CB -0.658 41.460 42.059 0.100 0.000 0.894 266 L HN 0.248 nan 8.230 nan 0.000 0.432 267 A N -0.047 122.905 122.820 0.219 0.000 1.972 267 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 267 A C 2.318 179.964 177.584 0.103 0.000 1.169 267 A CA 1.392 53.537 52.037 0.179 0.000 0.635 267 A CB -0.453 18.608 19.000 0.103 0.000 0.810 267 A HN 0.350 nan 8.150 nan 0.000 0.446 268 R N -0.882 119.671 120.500 0.090 0.000 2.276 268 R HA -0.027 4.312 4.340 -0.001 0.000 0.203 268 R C 1.812 178.154 176.300 0.070 0.000 1.017 268 R CA 1.499 57.635 56.100 0.060 0.000 1.010 268 R CB -0.092 30.234 30.300 0.044 0.000 0.900 268 R HN 0.770 nan 8.270 nan 0.000 0.469 269 T N -3.597 111.020 114.554 0.104 0.000 3.028 269 T HA 0.240 4.589 4.350 -0.001 0.000 0.250 269 T C 0.745 175.471 174.700 0.043 0.000 0.979 269 T CA -0.334 61.826 62.100 0.100 0.000 1.004 269 T CB 0.385 69.372 68.868 0.198 0.000 1.120 269 T HN -0.186 nan 8.240 nan 0.000 0.482 270 M N 3.053 122.669 119.600 0.025 0.000 2.185 270 M HA 0.469 4.948 4.480 -0.001 0.000 0.357 270 M C -2.677 173.572 176.300 -0.086 0.000 1.260 270 M CA -2.955 52.307 55.300 -0.064 0.000 1.124 270 M CB 0.306 32.818 32.600 -0.146 0.000 1.600 270 M HN -0.008 nan 8.290 nan 0.000 0.467 271 P HA 0.145 nan 4.420 nan 0.000 0.269 271 P C 0.256 177.443 177.300 -0.189 0.000 1.209 271 P CA -0.031 62.841 63.100 -0.381 0.000 0.776 271 P CB 0.534 31.694 31.700 -0.900 0.000 0.876 272 A N 2.576 125.315 122.820 -0.135 0.000 2.076 272 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 272 A C 1.879 179.425 177.584 -0.063 0.000 1.160 272 A CA 1.516 53.503 52.037 -0.084 0.000 0.653 272 A CB -1.079 17.856 19.000 -0.108 0.000 0.801 272 A HN 0.537 nan 8.150 nan 0.000 0.455 273 M N -0.887 118.641 119.600 -0.121 0.000 2.419 273 M HA 0.171 4.651 4.480 -0.001 0.000 0.264 273 M C 0.647 176.978 176.300 0.052 0.000 1.082 273 M CA 0.144 55.414 55.300 -0.050 0.000 1.119 273 M CB -0.716 31.838 32.600 -0.076 0.000 1.398 273 M HN 0.265 nan 8.290 nan 0.000 0.453 274 L N 2.432 123.684 121.223 0.050 0.000 2.700 274 L HA 0.038 4.378 4.340 -0.001 0.000 0.276 274 L C -1.887 175.098 176.870 0.192 0.000 1.200 274 L CA -0.226 54.714 54.840 0.167 0.000 0.951 274 L CB 0.031 42.137 42.059 0.077 0.000 1.226 274 L HN 0.131 nan 8.230 nan 0.000 0.489 275 P HA 0.067 nan 4.420 nan 0.000 0.216 275 P C 0.053 177.437 177.300 0.140 0.000 1.153 275 P CA 1.085 64.249 63.100 0.107 0.000 0.848 275 P CB 0.187 31.915 31.700 0.047 0.000 0.787 276 G N -2.334 106.521 108.800 0.092 0.000 2.677 276 G HA2 0.511 4.470 3.960 -0.001 0.000 0.291 276 G HA3 0.511 4.470 3.960 -0.001 0.000 0.291 276 G C -2.069 172.778 174.900 -0.088 0.000 1.435 276 G CA -0.295 44.866 45.100 0.101 0.000 0.826 276 G HN -0.169 nan 8.290 nan 0.000 0.491 277 V N 2.140 121.946 119.914 -0.181 0.000 2.482 277 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 277 V C -0.587 175.198 176.094 -0.516 0.000 1.026 277 V CA -0.713 61.310 62.300 -0.461 0.000 0.856 277 V CB 1.557 32.964 31.823 -0.693 0.000 1.001 277 V HN 0.707 nan 8.190 nan 0.000 0.424 278 M N 5.432 124.776 119.600 -0.427 0.000 2.036 278 M HA 0.508 4.988 4.480 -0.001 0.000 0.337 278 M C -0.696 175.463 176.300 -0.236 0.000 1.012 278 M CA -0.513 54.607 55.300 -0.299 0.000 0.962 278 M CB 0.466 32.956 32.600 -0.184 0.000 1.423 278 M HN 0.342 nan 8.290 nan 0.000 0.405 279 F N 3.686 123.660 119.950 0.041 0.000 2.563 279 F HA 0.182 4.708 4.527 -0.001 0.000 0.363 279 F C 0.781 176.767 175.800 0.309 0.000 1.123 279 F CA -0.475 57.626 58.000 0.168 0.000 1.307 279 F CB 0.146 39.295 39.000 0.247 0.000 1.115 279 F HN 0.480 nan 8.300 nan 0.000 0.592 280 L N 0.591 122.100 121.223 0.477 0.000 2.421 280 L HA 0.560 4.899 4.340 -0.001 0.000 0.263 280 L C 0.613 177.721 176.870 0.397 0.000 1.122 280 L CA -0.165 54.919 54.840 0.406 0.000 0.804 280 L CB 1.036 43.259 42.059 0.273 0.000 1.150 280 L HN 0.578 nan 8.230 nan 0.000 0.457 281 S N -1.181 114.658 115.700 0.231 0.000 2.663 281 S HA 0.378 4.848 4.470 -0.001 0.000 0.243 281 S C 0.742 175.326 174.600 -0.027 0.000 1.009 281 S CA -0.139 58.016 58.200 -0.076 0.000 0.988 281 S CB -0.442 62.367 63.200 -0.652 0.000 0.896 281 S HN 1.036 nan 8.310 nan 0.000 0.502 282 G N 0.520 109.361 108.800 0.069 0.000 2.272 282 G HA2 0.410 4.370 3.960 -0.001 0.000 0.247 282 G HA3 0.410 4.370 3.960 -0.001 0.000 0.247 282 G C 1.159 176.086 174.900 0.046 0.000 1.272 282 G CA 0.168 45.303 45.100 0.059 0.000 0.921 282 G HN 1.347 nan 8.290 nan 0.000 0.495 283 G N 1.283 110.095 108.800 0.020 0.000 2.253 283 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.251 283 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.251 283 G C 0.457 175.351 174.900 -0.009 0.000 0.998 283 G CA 0.443 45.553 45.100 0.017 0.000 0.621 283 G HN 0.784 nan 8.290 nan 0.000 0.524 284 L N 1.766 122.962 121.223 -0.044 0.000 2.360 284 L HA 0.639 4.978 4.340 -0.001 0.000 0.271 284 L C 1.338 178.121 176.870 -0.146 0.000 1.057 284 L CA -0.285 54.494 54.840 -0.103 0.000 0.803 284 L CB 1.643 43.608 42.059 -0.157 0.000 1.207 284 L HN 0.404 nan 8.230 nan 0.000 0.445 285 S N 0.031 115.631 115.700 -0.166 0.000 2.645 285 S HA 0.156 4.625 4.470 -0.001 0.000 0.266 285 S C 0.758 175.240 174.600 -0.197 0.000 1.258 285 S CA -0.615 57.498 58.200 -0.145 0.000 0.990 285 S CB 1.166 64.294 63.200 -0.119 0.000 0.967 285 S HN 0.689 nan 8.310 nan 0.000 0.556 286 E N 0.122 120.237 120.200 -0.141 0.000 2.085 286 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 286 E C 1.929 178.416 176.600 -0.188 0.000 0.994 286 E CA 1.463 57.775 56.400 -0.147 0.000 0.801 286 E CB -0.411 29.255 29.700 -0.056 0.000 0.743 286 E HN 0.518 nan 8.360 nan 0.000 0.453 287 V N 1.288 121.110 119.914 -0.153 0.000 2.379 287 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 287 V C 2.228 178.143 176.094 -0.299 0.000 1.044 287 V CA 1.712 63.919 62.300 -0.156 0.000 1.036 287 V CB -0.496 31.291 31.823 -0.059 0.000 0.664 287 V HN 0.246 nan 8.190 nan 0.000 0.453 288 Q N 0.093 119.661 119.800 -0.386 0.000 2.084 288 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 288 Q C 2.444 177.957 176.000 -0.813 0.000 0.978 288 Q CA 1.749 57.106 55.803 -0.743 0.000 0.844 288 Q CB -0.462 27.820 28.738 -0.760 0.000 0.898 288 Q HN 0.666 nan 8.270 nan 0.000 0.426 289 A N 0.667 123.165 122.820 -0.536 0.000 1.908 289 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 289 A C 2.268 179.695 177.584 -0.261 0.000 1.181 289 A CA 1.946 53.713 52.037 -0.451 0.000 0.627 289 A CB -0.503 18.069 19.000 -0.713 0.000 0.818 289 A HN 0.270 nan 8.150 nan 0.000 0.445 290 S N -0.500 114.973 115.700 -0.379 0.000 2.377 290 S HA -0.102 4.367 4.470 -0.001 0.000 0.223 290 S C 1.838 176.056 174.600 -0.637 0.000 1.030 290 S CA 1.215 59.081 58.200 -0.556 0.000 0.970 290 S CB -0.293 62.375 63.200 -0.887 0.000 0.830 290 S HN 0.699 nan 8.310 nan 0.000 0.473 291 E N 0.312 120.194 120.200 -0.530 0.000 2.058 291 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 291 E C 1.822 178.457 176.600 0.059 0.000 0.997 291 E CA 1.281 57.570 56.400 -0.186 0.000 0.801 291 E CB -0.241 29.422 29.700 -0.062 0.000 0.746 291 E HN 0.482 nan 8.360 nan 0.000 0.450 292 Y N 0.349 120.580 120.300 -0.115 0.000 2.163 292 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 292 Y C 2.302 178.142 175.900 -0.101 0.000 1.136 292 Y CA 0.451 58.493 58.100 -0.096 0.000 1.147 292 Y CB -1.013 37.375 38.460 -0.119 0.000 0.987 292 Y HN 0.095 nan 8.280 nan 0.000 0.509 293 L N 0.965 122.236 121.223 0.080 0.000 2.083 293 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 293 L C 1.972 178.871 176.870 0.048 0.000 1.083 293 L CA 2.025 56.900 54.840 0.059 0.000 0.752 293 L CB -1.128 41.003 42.059 0.121 0.000 0.899 293 L HN 0.189 nan 8.230 nan 0.000 0.433 294 N N -0.357 118.357 118.700 0.023 0.000 2.084 294 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 294 N C 1.820 177.383 175.510 0.087 0.000 1.030 294 N CA 1.660 54.752 53.050 0.070 0.000 0.849 294 N CB -0.258 38.308 38.487 0.132 0.000 1.012 294 N HN 0.464 nan 8.380 nan 0.000 0.423 295 A N 0.396 123.271 122.820 0.093 0.000 1.933 295 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 295 A C 2.298 179.921 177.584 0.065 0.000 1.175 295 A CA 1.041 53.129 52.037 0.084 0.000 0.628 295 A CB -0.760 18.293 19.000 0.088 0.000 0.814 295 A HN 0.416 nan 8.150 nan 0.000 0.444 296 I N 0.105 120.704 120.570 0.049 0.000 2.286 296 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 296 I C 1.242 177.405 176.117 0.077 0.000 1.115 296 I CA 1.010 62.341 61.300 0.052 0.000 1.392 296 I CB -0.283 37.727 38.000 0.018 0.000 1.065 296 I HN 0.303 nan 8.210 nan 0.000 0.418 297 N N 1.114 119.856 118.700 0.069 0.000 2.362 297 N HA 0.005 4.744 4.740 -0.001 0.000 0.204 297 N C 0.456 175.998 175.510 0.054 0.000 1.166 297 N CA 0.386 53.470 53.050 0.056 0.000 0.831 297 N CB 0.019 38.530 38.487 0.040 0.000 1.008 297 N HN 0.418 nan 8.380 nan 0.000 0.472 298 N N -0.637 118.099 118.700 0.059 0.000 2.143 298 N HA -0.018 4.722 4.740 -0.001 0.000 0.229 298 N C -0.354 175.189 175.510 0.055 0.000 1.294 298 N CA 0.006 53.089 53.050 0.055 0.000 0.883 298 N CB 0.961 39.484 38.487 0.061 0.000 1.148 298 N HN -0.055 nan 8.380 nan 0.000 0.511 299 S N 2.326 118.062 115.700 0.060 0.000 2.549 299 S HA 0.208 4.677 4.470 -0.001 0.000 0.279 299 S C -1.284 173.346 174.600 0.050 0.000 1.321 299 S CA -0.904 57.334 58.200 0.064 0.000 1.054 299 S CB 1.054 64.297 63.200 0.071 0.000 0.899 299 S HN 0.114 nan 8.310 nan 0.000 0.497 300 P HA 0.133 nan 4.420 nan 0.000 0.245 300 P C 0.114 177.431 177.300 0.028 0.000 1.206 300 P CA 0.139 63.261 63.100 0.037 0.000 0.781 300 P CB 0.103 31.827 31.700 0.040 0.000 0.994 301 L N 0.903 122.146 121.223 0.033 0.000 2.472 301 L HA 0.258 4.598 4.340 -0.001 0.000 0.260 301 L C -1.896 174.972 176.870 -0.005 0.000 1.209 301 L CA -2.157 52.691 54.840 0.012 0.000 0.817 301 L CB -0.677 41.380 42.059 -0.004 0.000 1.106 301 L HN -0.221 nan 8.230 nan 0.000 0.479 302 P HA 0.089 nan 4.420 nan 0.000 0.267 302 P C -1.169 176.075 177.300 -0.095 0.000 1.205 302 P CA 0.050 63.113 63.100 -0.062 0.000 0.765 302 P CB 0.323 31.988 31.700 -0.059 0.000 0.828 303 R N 3.319 123.701 120.500 -0.196 0.000 3.107 303 R HA 0.201 4.541 4.340 -0.001 0.000 0.224 303 R C -2.456 173.545 176.300 -0.498 0.000 1.734 303 R CA -1.149 54.735 56.100 -0.360 0.000 1.303 303 R CB 0.091 30.369 30.300 -0.037 0.000 1.570 303 R HN 0.205 nan 8.270 nan 0.000 0.606 304 P HA -0.122 nan 4.420 nan 0.000 0.221 304 P C -0.169 176.941 177.300 -0.317 0.000 1.150 304 P CA 0.982 63.822 63.100 -0.433 0.000 0.800 304 P CB 0.026 31.505 31.700 -0.369 0.000 0.787 305 Y N -0.860 119.449 120.300 0.014 0.000 2.314 305 Y HA 0.407 4.956 4.550 -0.001 0.000 0.334 305 Y C 0.577 176.527 175.900 0.083 0.000 1.266 305 Y CA -2.467 55.656 58.100 0.039 0.000 1.391 305 Y CB -0.691 37.768 38.460 -0.002 0.000 1.306 305 Y HN -0.242 nan 8.280 nan 0.000 0.558 306 F N 2.997 123.026 119.950 0.131 0.000 2.543 306 F HA 0.360 4.886 4.527 -0.001 0.000 0.375 306 F C -0.817 175.020 175.800 0.062 0.000 1.075 306 F CA -0.624 57.410 58.000 0.058 0.000 1.225 306 F CB 0.115 39.112 39.000 -0.005 0.000 1.099 306 F HN 0.422 nan 8.300 nan 0.000 0.561 307 L N 6.941 127.958 121.223 -0.344 0.000 2.294 307 L HA 0.425 4.765 4.340 -0.001 0.000 0.283 307 L C -0.004 176.625 176.870 -0.402 0.000 1.015 307 L CA -0.186 54.529 54.840 -0.208 0.000 0.831 307 L CB 1.160 43.277 42.059 0.096 0.000 1.217 307 L HN 0.742 nan 8.230 nan 0.000 0.420 308 S N 2.342 117.853 115.700 -0.316 0.000 3.359 308 S HA 0.728 5.198 4.470 -0.001 0.000 0.323 308 S C -1.310 173.276 174.600 -0.023 0.000 1.143 308 S CA -0.452 57.611 58.200 -0.228 0.000 0.989 308 S CB 1.172 64.120 63.200 -0.421 0.000 1.375 308 S HN 0.320 nan 8.310 nan 0.000 0.728 309 F N 0.381 120.189 119.950 -0.237 0.000 2.579 309 F HA 0.875 5.401 4.527 -0.001 0.000 0.324 309 F C -0.155 175.439 175.800 -0.343 0.000 1.058 309 F CA -0.859 56.831 58.000 -0.517 0.000 0.944 309 F CB 1.795 40.039 39.000 -1.260 0.000 1.245 309 F HN 0.334 nan 8.300 nan 0.000 0.477 310 S N 1.967 117.608 115.700 -0.098 0.000 2.440 310 S HA 0.429 4.898 4.470 -0.001 0.000 0.142 310 S C -1.856 172.955 174.600 0.351 0.000 1.578 310 S CA -0.386 57.865 58.200 0.086 0.000 1.260 310 S CB -0.575 62.667 63.200 0.069 0.000 1.407 310 S HN 0.513 nan 8.310 nan 0.000 0.392 311 Y N 1.163 121.675 120.300 0.354 0.000 2.387 311 Y HA 0.774 5.323 4.550 -0.001 0.000 0.330 311 Y C 0.894 176.914 175.900 0.201 0.000 1.133 311 Y CA -0.917 57.333 58.100 0.250 0.000 1.152 311 Y CB 1.288 39.872 38.460 0.207 0.000 1.215 311 Y HN 0.504 nan 8.280 nan 0.000 0.466 312 A N 2.778 125.782 122.820 0.307 0.000 2.579 312 A HA 0.206 4.525 4.320 -0.001 0.000 0.220 312 A C 2.041 179.723 177.584 0.163 0.000 2.352 312 A CA 0.114 52.270 52.037 0.198 0.000 1.183 312 A CB -0.312 18.776 19.000 0.147 0.000 1.311 312 A HN 0.735 nan 8.150 nan 0.000 0.534 313 R N -0.274 120.293 120.500 0.112 0.000 2.105 313 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 313 R C 2.076 178.410 176.300 0.057 0.000 1.135 313 R CA 1.378 57.528 56.100 0.082 0.000 0.967 313 R CB -0.376 29.950 30.300 0.044 0.000 0.861 313 R HN 0.544 nan 8.270 nan 0.000 0.442 314 A N -0.078 122.742 122.820 -0.001 0.000 2.178 314 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 314 A C 1.735 179.350 177.584 0.050 0.000 1.157 314 A CA 1.019 53.006 52.037 -0.084 0.000 0.689 314 A CB -0.073 18.677 19.000 -0.417 0.000 0.787 314 A HN 0.309 nan 8.150 nan 0.000 0.465 315 L N -2.531 118.796 121.223 0.173 0.000 2.781 315 L HA 0.097 4.436 4.340 -0.001 0.000 0.245 315 L C 2.132 179.185 176.870 0.304 0.000 1.118 315 L CA 0.285 55.285 54.840 0.266 0.000 0.918 315 L CB 0.202 42.499 42.059 0.396 0.000 1.246 315 L HN 0.382 nan 8.230 nan 0.000 0.526 316 Q N -1.390 118.533 119.800 0.204 0.000 2.423 316 Q HA 0.081 4.420 4.340 -0.001 0.000 0.231 316 Q C 2.070 178.174 176.000 0.173 0.000 0.894 316 Q CA 0.359 56.268 55.803 0.178 0.000 0.938 316 Q CB 0.567 29.409 28.738 0.173 0.000 1.079 316 Q HN 0.218 nan 8.270 nan 0.000 0.552 317 S N 1.386 117.167 115.700 0.136 0.000 2.404 317 S HA -0.260 4.209 4.470 -0.001 0.000 0.230 317 S C 2.072 176.742 174.600 0.115 0.000 1.046 317 S CA 1.937 60.202 58.200 0.108 0.000 1.135 317 S CB -0.494 62.746 63.200 0.066 0.000 1.056 317 S HN 0.316 nan 8.310 nan 0.000 0.426 318 S N 1.490 117.257 115.700 0.112 0.000 2.383 318 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 318 S C 2.211 176.895 174.600 0.140 0.000 1.030 318 S CA 1.006 59.272 58.200 0.110 0.000 1.002 318 S CB -0.619 62.644 63.200 0.104 0.000 0.829 318 S HN 0.615 nan 8.310 nan 0.000 0.467 319 A N 1.277 124.203 122.820 0.176 0.000 1.902 319 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 319 A C 2.115 179.833 177.584 0.224 0.000 1.181 319 A CA 1.347 53.498 52.037 0.191 0.000 0.623 319 A CB -0.695 18.417 19.000 0.187 0.000 0.818 319 A HN 0.414 nan 8.150 nan 0.000 0.443 320 L N -0.080 121.286 121.223 0.239 0.000 2.046 320 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 320 L C 2.295 179.308 176.870 0.237 0.000 1.077 320 L CA 2.576 57.611 54.840 0.326 0.000 0.747 320 L CB -0.556 41.663 42.059 0.266 0.000 0.896 320 L HN 0.469 nan 8.230 nan 0.000 0.432 321 K N -0.854 119.634 120.400 0.147 0.000 2.026 321 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 321 K C 1.995 178.642 176.600 0.079 0.000 1.048 321 K CA 1.406 57.741 56.287 0.080 0.000 0.929 321 K CB -0.253 32.283 32.500 0.060 0.000 0.713 321 K HN 0.423 nan 8.250 nan 0.000 0.439 322 A N 0.379 123.271 122.820 0.120 0.000 1.930 322 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 322 A C 1.877 179.559 177.584 0.165 0.000 1.175 322 A CA 1.377 53.483 52.037 0.116 0.000 0.627 322 A CB -0.947 18.126 19.000 0.122 0.000 0.815 322 A HN 0.727 nan 8.150 nan 0.000 0.443 323 W N 0.221 121.522 121.300 0.001 0.000 2.379 323 W HA 0.117 4.776 4.660 -0.001 0.000 0.307 323 W C 1.649 178.138 176.519 -0.051 0.000 1.200 323 W CA 1.976 59.310 57.345 -0.018 0.000 1.297 323 W CB -0.602 28.849 29.460 -0.015 0.000 1.140 323 W HN 0.719 nan 8.180 nan 0.000 0.507 324 G N -0.336 108.342 108.800 -0.203 0.000 2.175 324 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.265 324 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.265 324 G C 1.318 175.687 174.900 -0.886 0.000 0.979 324 G CA 1.178 46.023 45.100 -0.424 0.000 0.663 324 G HN 1.572 nan 8.290 nan 0.000 0.533 325 G N -1.628 106.016 108.800 -1.926 0.000 2.148 325 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 325 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 325 G C 0.241 174.342 174.900 -1.330 0.000 0.981 325 G CA 1.180 44.861 45.100 -2.366 0.000 0.670 325 G HN 1.008 nan 8.290 nan 0.000 0.528 326 K N -0.259 119.538 120.400 -1.006 0.000 2.259 326 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 326 K C 0.846 177.437 176.600 -0.015 0.000 0.942 326 K CA -0.842 55.234 56.287 -0.353 0.000 0.816 326 K CB 1.945 34.298 32.500 -0.246 0.000 1.155 326 K HN 0.071 nan 8.250 nan 0.000 0.428 327 E N 1.378 121.621 120.200 0.072 0.000 2.118 327 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 327 E C 1.221 177.895 176.600 0.124 0.000 0.992 327 E CA 1.975 58.465 56.400 0.150 0.000 0.804 327 E CB 0.063 29.817 29.700 0.091 0.000 0.741 327 E HN 0.610 nan 8.360 nan 0.000 0.458 328 S N -1.607 114.131 115.700 0.062 0.000 2.547 328 S HA 0.008 4.477 4.470 -0.001 0.000 0.235 328 S C 1.818 176.463 174.600 0.075 0.000 0.980 328 S CA 0.634 58.864 58.200 0.052 0.000 0.941 328 S CB 0.059 63.268 63.200 0.015 0.000 0.763 328 S HN 0.292 nan 8.310 nan 0.000 0.532 329 G N 0.638 109.510 108.800 0.120 0.000 3.126 329 G HA2 0.329 4.288 3.960 -0.001 0.000 0.224 329 G HA3 0.329 4.288 3.960 -0.001 0.000 0.224 329 G C 1.093 176.177 174.900 0.306 0.000 1.142 329 G CA -0.209 44.995 45.100 0.173 0.000 0.759 329 G HN 0.454 nan 8.290 nan 0.000 0.550 330 L N 0.789 122.196 121.223 0.306 0.000 2.012 330 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 330 L C 3.339 180.276 176.870 0.112 0.000 1.073 330 L CA 1.431 56.381 54.840 0.183 0.000 0.748 330 L CB -0.379 41.746 42.059 0.111 0.000 0.891 330 L HN 0.296 nan 8.230 nan 0.000 0.431 331 A N -0.067 122.817 122.820 0.107 0.000 1.865 331 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 331 A C 2.514 180.158 177.584 0.099 0.000 1.191 331 A CA 2.025 54.116 52.037 0.091 0.000 0.623 331 A CB -0.847 18.199 19.000 0.077 0.000 0.826 331 A HN 0.432 nan 8.150 nan 0.000 0.444 332 A N -0.656 122.226 122.820 0.104 0.000 1.902 332 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 332 A C 2.434 180.093 177.584 0.125 0.000 1.181 332 A CA 1.946 54.042 52.037 0.099 0.000 0.623 332 A CB -1.420 17.633 19.000 0.088 0.000 0.818 332 A HN 0.767 nan 8.150 nan 0.000 0.443 333 G N -0.524 108.370 108.800 0.156 0.000 2.418 333 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 333 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 333 G C 1.774 176.764 174.900 0.150 0.000 1.158 333 G CA 0.950 46.150 45.100 0.166 0.000 0.771 333 G HN 0.564 nan 8.290 nan 0.000 0.545 334 R N -0.215 120.361 120.500 0.127 0.000 2.115 334 R HA 0.093 4.433 4.340 -0.001 0.000 0.230 334 R C 2.796 179.225 176.300 0.214 0.000 1.111 334 R CA 0.696 56.907 56.100 0.185 0.000 0.976 334 R CB -0.181 30.200 30.300 0.134 0.000 0.870 334 R HN 0.259 nan 8.270 nan 0.000 0.445 335 R N 0.145 120.739 120.500 0.157 0.000 2.075 335 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 335 R C 2.293 178.685 176.300 0.152 0.000 1.126 335 R CA 1.347 57.529 56.100 0.136 0.000 0.963 335 R CB -0.291 30.066 30.300 0.094 0.000 0.858 335 R HN 0.189 nan 8.270 nan 0.000 0.435 336 A N 0.948 123.864 122.820 0.159 0.000 1.902 336 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 336 A C 1.918 179.644 177.584 0.237 0.000 1.181 336 A CA 1.098 53.237 52.037 0.170 0.000 0.623 336 A CB -0.591 18.501 19.000 0.153 0.000 0.818 336 A HN 0.352 nan 8.150 nan 0.000 0.443 337 F N 0.831 120.842 119.950 0.102 0.000 2.075 337 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 337 F C 1.875 177.746 175.800 0.118 0.000 1.113 337 F CA 1.639 59.696 58.000 0.095 0.000 1.218 337 F CB -0.606 38.431 39.000 0.062 0.000 0.984 337 F HN 0.129 nan 8.300 nan 0.000 0.472 338 L N -0.287 120.865 121.223 -0.119 0.000 2.127 338 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 338 L C 2.774 179.545 176.870 -0.166 0.000 1.089 338 L CA 1.680 56.415 54.840 -0.176 0.000 0.757 338 L CB -1.158 40.959 42.059 0.097 0.000 0.899 338 L HN 0.371 nan 8.230 nan 0.000 0.434 339 H N 0.704 119.704 119.070 -0.117 0.000 2.326 339 H HA -0.105 4.450 4.556 -0.001 0.000 0.301 339 H C 2.313 177.537 175.328 -0.173 0.000 1.081 339 H CA 1.337 57.315 56.048 -0.117 0.000 1.334 339 H CB 0.266 30.007 29.762 -0.034 0.000 1.385 339 H HN 0.207 nan 8.280 nan 0.000 0.504 340 R N 0.305 120.706 120.500 -0.165 0.000 2.092 340 R HA -0.037 4.302 4.340 -0.001 0.000 0.231 340 R C 2.480 178.566 176.300 -0.358 0.000 1.119 340 R CA 0.889 56.863 56.100 -0.211 0.000 0.970 340 R CB -0.507 29.783 30.300 -0.015 0.000 0.864 340 R HN 0.357 nan 8.270 nan 0.000 0.440 341 A N 1.165 123.724 122.820 -0.436 0.000 1.933 341 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 341 A C 2.234 179.401 177.584 -0.694 0.000 1.175 341 A CA 1.352 53.115 52.037 -0.457 0.000 0.628 341 A CB -0.435 18.314 19.000 -0.418 0.000 0.814 341 A HN 0.219 nan 8.150 nan 0.000 0.444 342 R N -1.218 118.674 120.500 -1.013 0.000 2.075 342 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 342 R C 2.065 178.037 176.300 -0.547 0.000 1.126 342 R CA 1.682 57.071 56.100 -1.184 0.000 0.963 342 R CB -0.260 29.516 30.300 -0.873 0.000 0.858 342 R HN 0.392 nan 8.270 nan 0.000 0.435 343 M N 0.937 120.262 119.600 -0.458 0.000 2.117 343 M HA -0.154 4.326 4.480 -0.001 0.000 0.262 343 M C 1.625 177.805 176.300 -0.200 0.000 1.065 343 M CA 1.510 56.685 55.300 -0.208 0.000 1.114 343 M CB -1.158 31.327 32.600 -0.192 0.000 1.361 343 M HN 0.194 nan 8.290 nan 0.000 0.408 344 N N -0.195 118.274 118.700 -0.384 0.000 2.331 344 N HA -0.080 4.660 4.740 -0.001 0.000 0.180 344 N C 1.889 177.279 175.510 -0.200 0.000 1.019 344 N CA 1.130 53.880 53.050 -0.501 0.000 0.881 344 N CB -0.147 37.639 38.487 -1.169 0.000 0.972 344 N HN 0.320 nan 8.380 nan 0.000 0.435 345 S N 0.687 116.335 115.700 -0.086 0.000 2.355 345 S HA -0.022 4.447 4.470 -0.001 0.000 0.222 345 S C 1.934 176.603 174.600 0.115 0.000 1.031 345 S CA 0.717 59.018 58.200 0.168 0.000 0.993 345 S CB 0.017 63.340 63.200 0.205 0.000 0.859 345 S HN 0.075 nan 8.310 nan 0.000 0.453 346 M N 1.342 120.967 119.600 0.042 0.000 2.159 346 M HA 0.018 4.497 4.480 -0.001 0.000 0.263 346 M C 2.515 178.880 176.300 0.110 0.000 1.063 346 M CA 1.496 56.845 55.300 0.082 0.000 1.110 346 M CB -1.809 30.839 32.600 0.080 0.000 1.374 346 M HN 0.524 nan 8.290 nan 0.000 0.411 347 A N -0.477 122.391 122.820 0.081 0.000 1.933 347 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 347 A C 2.172 179.795 177.584 0.065 0.000 1.175 347 A CA 1.398 53.469 52.037 0.057 0.000 0.628 347 A CB -0.682 18.256 19.000 -0.103 0.000 0.814 347 A HN 0.478 nan 8.150 nan 0.000 0.444 348 Q N 0.020 119.872 119.800 0.086 0.000 2.124 348 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 348 Q C 1.742 177.758 176.000 0.027 0.000 0.977 348 Q CA 1.439 57.272 55.803 0.050 0.000 0.850 348 Q CB -0.266 28.529 28.738 0.095 0.000 0.901 348 Q HN 0.710 nan 8.270 nan 0.000 0.429 349 L N -0.935 120.331 121.223 0.071 0.000 2.599 349 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 349 L C 1.273 178.182 176.870 0.065 0.000 1.141 349 L CA 0.490 55.373 54.840 0.071 0.000 0.877 349 L CB -0.179 41.931 42.059 0.086 0.000 1.009 349 L HN 0.364 nan 8.230 nan 0.000 0.447 350 G N 0.820 109.663 108.800 0.071 0.000 2.160 350 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 350 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 350 G C 0.655 175.606 174.900 0.086 0.000 1.008 350 G CA 0.356 45.502 45.100 0.077 0.000 0.724 350 G HN 0.467 nan 8.290 nan 0.000 0.514 351 K N -0.793 119.664 120.400 0.094 0.000 2.478 351 K HA 0.213 4.533 4.320 -0.001 0.000 0.205 351 K C 0.422 177.072 176.600 0.084 0.000 1.033 351 K CA -0.723 55.609 56.287 0.075 0.000 1.091 351 K CB 0.655 33.188 32.500 0.055 0.000 0.844 351 K HN 0.434 nan 8.250 nan 0.000 0.507 352 Y N 2.714 123.011 120.300 -0.005 0.000 2.511 352 Y HA -0.018 4.532 4.550 -0.001 0.000 0.332 352 Y C -0.460 175.431 175.900 -0.014 0.000 1.177 352 Y CA 0.253 58.338 58.100 -0.024 0.000 1.422 352 Y CB 0.508 38.950 38.460 -0.029 0.000 1.271 352 Y HN -0.192 nan 8.280 nan 0.000 0.550 353 K N 6.489 126.438 120.400 -0.751 0.000 2.425 353 K HA 0.178 4.498 4.320 -0.001 0.000 0.259 353 K C 0.571 176.628 176.600 -0.905 0.000 0.978 353 K CA -0.854 55.071 56.287 -0.603 0.000 0.883 353 K CB 1.717 34.042 32.500 -0.292 0.000 1.110 353 K HN 0.630 nan 8.250 nan 0.000 0.436 354 R N 1.805 121.897 120.500 -0.679 0.000 2.139 354 R HA -0.165 4.175 4.340 -0.001 0.000 0.243 354 R C 1.694 177.875 176.300 -0.198 0.000 1.145 354 R CA 2.479 58.363 56.100 -0.360 0.000 0.976 354 R CB -0.437 29.830 30.300 -0.055 0.000 0.866 354 R HN 0.660 nan 8.270 nan 0.000 0.449 355 S N -0.575 115.021 115.700 -0.173 0.000 2.469 355 S HA -0.101 4.368 4.470 -0.001 0.000 0.238 355 S C 1.098 175.654 174.600 -0.075 0.000 0.998 355 S CA 1.236 59.380 58.200 -0.093 0.000 0.957 355 S CB -0.191 62.963 63.200 -0.076 0.000 0.764 355 S HN 0.312 nan 8.310 nan 0.000 0.514 356 D N 1.596 121.923 120.400 -0.121 0.000 2.317 356 D HA 0.043 4.683 4.640 -0.001 0.000 0.211 356 D C 0.941 177.301 176.300 0.100 0.000 0.966 356 D CA 0.678 54.663 54.000 -0.026 0.000 0.876 356 D CB -0.229 40.523 40.800 -0.079 0.000 0.927 356 D HN 0.413 nan 8.370 nan 0.000 0.519 357 D N 0.419 120.862 120.400 0.072 0.000 2.349 357 D HA 0.012 4.651 4.640 -0.001 0.000 0.214 357 D C 0.191 176.528 176.300 0.063 0.000 1.063 357 D CA 0.003 54.092 54.000 0.148 0.000 0.847 357 D CB 0.493 41.407 40.800 0.190 0.000 0.933 357 D HN 0.105 nan 8.370 nan 0.000 0.513 358 D N 0.000 120.414 120.400 0.024 0.000 6.856 358 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 358 D CA 0.000 54.003 54.000 0.005 0.000 0.868 358 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 358 D HN 0.000 nan 8.370 nan 0.000 0.683