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 1ib1_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKNELVQKAK LAEQAERYDD MAACMKSVTE QGAELSNEER NLLSVAYKNV DATA SEQUENCE VGARRSSWRV VSSIEQKTEG AEKKQQMARE YREKIETELR DICNDVLSLL DATA SEQUENCE EKFLIPNASQ AESKVFYLKM KGDYYRYLAE VAAGDDKKGI VDQSQQAYQE DATA SEQUENCE AFEISKKEMQ PTHPIRLGLA LNFSVFYYEI LNSPEKACSL AKTAFDEAIA DATA SEQUENCE ELDTLSEESY KDSTLIMQLL RDNLTLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.288 176.300 -0.019 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 K N 2.623 123.010 120.400 -0.021 0.000 2.032 3 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 3 K C 1.014 177.603 176.600 -0.018 0.000 1.048 3 K CA 2.001 58.273 56.287 -0.024 0.000 0.927 3 K CB -0.089 32.396 32.500 -0.025 0.000 0.712 3 K HN 0.516 nan 8.250 nan 0.000 0.441 4 N N 0.433 119.124 118.700 -0.014 0.000 2.058 4 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 4 N C 1.658 177.161 175.510 -0.011 0.000 1.037 4 N CA 1.660 54.703 53.050 -0.011 0.000 0.848 4 N CB -0.070 38.412 38.487 -0.009 0.000 1.021 4 N HN 0.294 nan 8.380 nan 0.000 0.422 5 E N 0.399 120.592 120.200 -0.012 0.000 2.097 5 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 5 E C 1.693 178.285 176.600 -0.014 0.000 1.000 5 E CA 0.902 57.295 56.400 -0.013 0.000 0.804 5 E CB -0.102 29.591 29.700 -0.013 0.000 0.740 5 E HN 0.210 nan 8.360 nan 0.000 0.454 6 L N 0.263 121.476 121.223 -0.016 0.000 2.046 6 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 6 L C 2.340 179.201 176.870 -0.014 0.000 1.077 6 L CA 1.251 56.080 54.840 -0.018 0.000 0.747 6 L CB -0.797 41.249 42.059 -0.022 0.000 0.896 6 L HN 0.033 nan 8.230 nan 0.000 0.432 7 V N -1.397 118.510 119.914 -0.011 0.000 2.379 7 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 7 V C 2.491 178.582 176.094 -0.005 0.000 1.044 7 V CA 1.251 63.548 62.300 -0.005 0.000 1.036 7 V CB -0.492 31.329 31.823 -0.003 0.000 0.664 7 V HN 0.437 nan 8.190 nan 0.000 0.453 8 Q N -0.071 119.725 119.800 -0.008 0.000 2.084 8 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 8 Q C 2.392 178.385 176.000 -0.013 0.000 0.978 8 Q CA 1.860 57.658 55.803 -0.009 0.000 0.844 8 Q CB -0.178 28.555 28.738 -0.009 0.000 0.898 8 Q HN 0.559 nan 8.270 nan 0.000 0.426 9 K N -0.469 119.922 120.400 -0.016 0.000 2.155 9 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 9 K C 1.835 178.419 176.600 -0.026 0.000 1.052 9 K CA 0.946 57.221 56.287 -0.022 0.000 0.948 9 K CB -0.041 32.446 32.500 -0.022 0.000 0.728 9 K HN 0.196 nan 8.250 nan 0.000 0.448 10 A N 1.442 124.251 122.820 -0.018 0.000 1.898 10 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 10 A C 1.824 179.402 177.584 -0.010 0.000 1.181 10 A CA 1.409 53.437 52.037 -0.014 0.000 0.620 10 A CB -0.232 18.767 19.000 -0.000 0.000 0.819 10 A HN 0.270 nan 8.150 nan 0.000 0.442 11 K N -0.973 119.424 120.400 -0.005 0.000 2.217 11 K HA 0.007 4.326 4.320 -0.000 0.000 0.202 11 K C 1.730 178.320 176.600 -0.018 0.000 1.051 11 K CA 0.808 57.095 56.287 0.000 0.000 0.952 11 K CB -0.178 32.325 32.500 0.005 0.000 0.736 11 K HN 0.341 nan 8.250 nan 0.000 0.453 12 L N 0.749 121.955 121.223 -0.028 0.000 2.044 12 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 12 L C 2.145 178.974 176.870 -0.069 0.000 1.075 12 L CA 1.580 56.396 54.840 -0.040 0.000 0.747 12 L CB -0.684 41.355 42.059 -0.034 0.000 0.903 12 L HN 0.095 nan 8.230 nan 0.000 0.435 13 A N -1.185 121.586 122.820 -0.081 0.000 2.019 13 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 13 A C 2.287 179.730 177.584 -0.235 0.000 1.164 13 A CA 1.642 53.598 52.037 -0.135 0.000 0.644 13 A CB -0.608 18.324 19.000 -0.113 0.000 0.805 13 A HN 0.583 nan 8.150 nan 0.000 0.449 14 E N -0.248 119.852 120.200 -0.168 0.000 2.072 14 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 14 E C 2.071 178.555 176.600 -0.193 0.000 0.985 14 E CA 1.303 57.589 56.400 -0.190 0.000 0.801 14 E CB -0.135 29.581 29.700 0.026 0.000 0.750 14 E HN 0.781 nan 8.360 nan 0.000 0.452 15 Q N -0.387 119.349 119.800 -0.108 0.000 2.137 15 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 15 Q C 1.976 177.914 176.000 -0.102 0.000 0.960 15 Q CA 0.990 56.749 55.803 -0.072 0.000 0.847 15 Q CB 0.065 28.780 28.738 -0.038 0.000 0.915 15 Q HN 0.261 nan 8.270 nan 0.000 0.448 16 A N 0.830 123.570 122.820 -0.133 0.000 2.239 16 A HA -0.103 4.217 4.320 -0.000 0.000 0.209 16 A C 0.298 177.774 177.584 -0.180 0.000 1.171 16 A CA 0.438 52.400 52.037 -0.124 0.000 0.768 16 A CB -0.082 18.854 19.000 -0.107 0.000 0.790 16 A HN 0.401 nan 8.150 nan 0.000 0.478 17 E N -1.591 118.419 120.200 -0.315 0.000 2.791 17 E HA -0.206 4.144 4.350 -0.000 0.000 0.271 17 E C -0.464 175.839 176.600 -0.494 0.000 1.044 17 E CA 0.609 56.722 56.400 -0.478 0.000 0.814 17 E CB -1.338 28.270 29.700 -0.154 0.000 1.400 17 E HN 0.747 nan 8.360 nan 0.000 0.423 18 R N 0.442 120.671 120.500 -0.452 0.000 3.256 18 R HA 0.202 4.542 4.340 -0.000 0.000 0.263 18 R C 0.407 176.556 176.300 -0.251 0.000 1.388 18 R CA -0.284 55.666 56.100 -0.250 0.000 1.580 18 R CB 0.027 30.239 30.300 -0.145 0.000 1.255 18 R HN 0.137 nan 8.270 nan 0.000 0.640 19 Y N 0.385 120.667 120.300 -0.030 0.000 2.403 19 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 19 Y C 1.624 177.471 175.900 -0.090 0.000 1.143 19 Y CA 1.103 59.172 58.100 -0.052 0.000 1.257 19 Y CB 0.010 38.448 38.460 -0.038 0.000 0.984 19 Y HN 0.372 nan 8.280 nan 0.000 0.550 20 D N -0.128 120.298 120.400 0.043 0.000 2.183 20 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 20 D C 1.157 177.428 176.300 -0.049 0.000 0.969 20 D CA 1.254 55.244 54.000 -0.016 0.000 0.842 20 D CB -0.039 40.763 40.800 0.003 0.000 0.957 20 D HN 0.415 nan 8.370 nan 0.000 0.484 21 D N 0.660 121.032 120.400 -0.047 0.000 2.103 21 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 21 D C 2.047 178.312 176.300 -0.058 0.000 0.978 21 D CA 0.333 54.302 54.000 -0.051 0.000 0.829 21 D CB -0.296 40.471 40.800 -0.056 0.000 0.981 21 D HN 0.127 nan 8.370 nan 0.000 0.464 22 M N 0.586 120.150 119.600 -0.060 0.000 2.106 22 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 22 M C 1.935 178.194 176.300 -0.068 0.000 1.068 22 M CA 1.762 57.038 55.300 -0.041 0.000 1.100 22 M CB 0.081 32.684 32.600 0.006 0.000 1.351 22 M HN 0.014 nan 8.290 nan 0.000 0.404 23 A N 0.159 122.887 122.820 -0.152 0.000 1.873 23 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 23 A C 2.321 179.793 177.584 -0.185 0.000 1.186 23 A CA 1.848 53.669 52.037 -0.360 0.000 0.616 23 A CB -1.203 17.364 19.000 -0.722 0.000 0.823 23 A HN 0.664 nan 8.150 nan 0.000 0.442 24 A N -0.813 121.941 122.820 -0.110 0.000 1.908 24 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 24 A C 2.327 179.896 177.584 -0.025 0.000 1.181 24 A CA 1.822 53.835 52.037 -0.041 0.000 0.627 24 A CB -1.349 17.632 19.000 -0.031 0.000 0.818 24 A HN 0.614 nan 8.150 nan 0.000 0.445 25 C N -1.105 118.176 119.300 -0.032 0.000 2.432 25 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 25 C C 2.809 177.790 174.990 -0.015 0.000 1.249 25 C CA 1.398 60.402 59.018 -0.023 0.000 1.725 25 C CB -1.014 26.713 27.740 -0.023 0.000 2.028 25 C HN 0.580 nan 8.230 nan 0.000 0.477 26 M N 0.833 120.432 119.600 -0.002 0.000 2.374 26 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 26 M C 2.028 178.351 176.300 0.038 0.000 1.067 26 M CA 1.222 56.538 55.300 0.027 0.000 1.103 26 M CB -1.360 31.281 32.600 0.068 0.000 1.402 26 M HN 0.484 nan 8.290 nan 0.000 0.444 27 K N -0.218 120.216 120.400 0.057 0.000 2.103 27 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 27 K C 1.992 178.567 176.600 -0.042 0.000 1.052 27 K CA 1.303 57.626 56.287 0.060 0.000 0.945 27 K CB 0.236 32.808 32.500 0.120 0.000 0.722 27 K HN 0.142 nan 8.250 nan 0.000 0.443 28 S N 0.330 116.006 115.700 -0.041 0.000 2.368 28 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 28 S C 1.894 176.427 174.600 -0.112 0.000 1.029 28 S CA 1.160 59.318 58.200 -0.070 0.000 0.988 28 S CB -0.095 63.079 63.200 -0.043 0.000 0.838 28 S HN 0.113 nan 8.310 nan 0.000 0.462 29 V N 1.949 121.809 119.914 -0.089 0.000 2.332 29 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 29 V C 2.488 178.476 176.094 -0.177 0.000 1.055 29 V CA 2.133 64.373 62.300 -0.100 0.000 1.038 29 V CB -1.327 30.462 31.823 -0.057 0.000 0.651 29 V HN 0.511 nan 8.190 nan 0.000 0.450 30 T N -0.515 113.911 114.554 -0.213 0.000 2.833 30 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 30 T C 1.614 175.824 174.700 -0.817 0.000 1.054 30 T CA 1.321 63.199 62.100 -0.370 0.000 1.135 30 T CB -0.263 68.445 68.868 -0.266 0.000 0.869 30 T HN 0.590 nan 8.240 nan 0.000 0.466 31 E N 0.879 120.676 120.200 -0.673 0.000 2.516 31 E HA -0.005 4.344 4.350 -0.000 0.000 0.199 31 E C 1.669 177.995 176.600 -0.457 0.000 1.069 31 E CA 0.266 56.196 56.400 -0.783 0.000 0.876 31 E CB 0.011 29.527 29.700 -0.306 0.000 0.843 31 E HN 0.553 nan 8.360 nan 0.000 0.530 32 Q N -0.575 119.022 119.800 -0.338 0.000 2.322 32 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 32 Q C 1.070 177.004 176.000 -0.111 0.000 0.923 32 Q CA 0.285 55.993 55.803 -0.157 0.000 0.949 32 Q CB 0.680 29.352 28.738 -0.109 0.000 1.039 32 Q HN 0.381 nan 8.270 nan 0.000 0.496 33 G N 0.909 109.594 108.800 -0.191 0.000 2.205 33 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.269 33 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.269 33 G C 0.268 175.195 174.900 0.045 0.000 0.977 33 G CA 0.400 45.541 45.100 0.068 0.000 0.652 33 G HN 0.538 nan 8.290 nan 0.000 0.539 34 A N -0.167 122.635 122.820 -0.030 0.000 2.310 34 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 34 A C 0.415 177.993 177.584 -0.011 0.000 1.147 34 A CA 0.423 52.454 52.037 -0.010 0.000 0.818 34 A CB 0.573 19.561 19.000 -0.020 0.000 1.096 34 A HN 0.825 nan 8.150 nan 0.000 0.495 35 E N 1.581 121.788 120.200 0.011 0.000 2.415 35 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 35 E C -0.908 175.700 176.600 0.013 0.000 0.995 35 E CA -0.391 56.021 56.400 0.020 0.000 0.915 35 E CB 0.235 29.955 29.700 0.034 0.000 0.951 35 E HN 0.427 nan 8.360 nan 0.000 0.449 36 L N 4.160 125.398 121.223 0.025 0.000 2.397 36 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 36 L C 0.366 177.247 176.870 0.019 0.000 1.148 36 L CA 0.375 55.230 54.840 0.023 0.000 0.825 36 L CB 1.080 43.170 42.059 0.051 0.000 1.117 36 L HN 0.712 nan 8.230 nan 0.000 0.456 37 S N 1.980 117.681 115.700 0.001 0.000 2.608 37 S HA 0.188 4.658 4.470 -0.000 0.000 0.261 37 S C 1.077 175.657 174.600 -0.034 0.000 1.314 37 S CA -0.621 57.573 58.200 -0.011 0.000 0.992 37 S CB 0.402 63.597 63.200 -0.009 0.000 0.935 37 S HN 0.579 nan 8.310 nan 0.000 0.564 38 N N 1.170 119.838 118.700 -0.053 0.000 2.149 38 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 38 N C 1.656 177.123 175.510 -0.073 0.000 1.019 38 N CA 1.631 54.622 53.050 -0.098 0.000 0.857 38 N CB -0.587 37.853 38.487 -0.079 0.000 0.997 38 N HN 0.897 nan 8.380 nan 0.000 0.426 39 E N 1.162 121.344 120.200 -0.031 0.000 2.031 39 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 39 E C 1.406 178.008 176.600 0.003 0.000 0.994 39 E CA 1.098 57.493 56.400 -0.009 0.000 0.800 39 E CB 0.033 29.734 29.700 0.000 0.000 0.752 39 E HN 0.380 nan 8.360 nan 0.000 0.447 40 E N 0.165 120.367 120.200 0.002 0.000 2.160 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 40 E C 2.229 178.851 176.600 0.037 0.000 0.991 40 E CA 0.925 57.336 56.400 0.018 0.000 0.810 40 E CB -0.121 29.585 29.700 0.010 0.000 0.742 40 E HN 0.173 nan 8.360 nan 0.000 0.466 41 R N 1.160 121.663 120.500 0.004 0.000 2.066 41 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 41 R C 2.245 178.562 176.300 0.029 0.000 1.131 41 R CA 1.579 57.674 56.100 -0.009 0.000 0.955 41 R CB -0.211 29.947 30.300 -0.236 0.000 0.851 41 R HN 0.162 nan 8.270 nan 0.000 0.432 42 N N 0.304 119.006 118.700 0.002 0.000 2.120 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 42 N C 1.750 177.342 175.510 0.137 0.000 1.024 42 N CA 1.096 54.204 53.050 0.097 0.000 0.852 42 N CB 0.025 38.550 38.487 0.063 0.000 1.003 42 N HN 0.142 nan 8.380 nan 0.000 0.424 43 L N 1.273 122.556 121.223 0.101 0.000 2.042 43 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 43 L C 2.469 179.424 176.870 0.142 0.000 1.076 43 L CA 1.054 55.958 54.840 0.106 0.000 0.749 43 L CB -1.091 41.010 42.059 0.071 0.000 0.893 43 L HN 0.284 nan 8.230 nan 0.000 0.432 44 L N -1.729 119.595 121.223 0.167 0.000 2.056 44 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 44 L C 2.678 179.746 176.870 0.330 0.000 1.078 44 L CA 1.871 56.855 54.840 0.241 0.000 0.749 44 L CB -0.722 41.477 42.059 0.234 0.000 0.901 44 L HN 0.271 nan 8.230 nan 0.000 0.433 45 S N -1.420 114.476 115.700 0.325 0.000 2.356 45 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 45 S C 1.938 176.709 174.600 0.285 0.000 1.032 45 S CA 1.536 59.951 58.200 0.359 0.000 1.005 45 S CB -0.349 63.122 63.200 0.451 0.000 0.867 45 S HN 0.310 nan 8.310 nan 0.000 0.449 46 V N 1.978 122.020 119.914 0.214 0.000 2.358 46 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 46 V C 2.765 178.916 176.094 0.095 0.000 1.047 46 V CA 1.630 64.010 62.300 0.134 0.000 1.035 46 V CB -1.266 30.634 31.823 0.128 0.000 0.658 46 V HN 0.591 nan 8.190 nan 0.000 0.452 47 A N -0.787 122.114 122.820 0.135 0.000 1.851 47 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 47 A C 2.080 179.659 177.584 -0.009 0.000 1.195 47 A CA 2.155 54.237 52.037 0.074 0.000 0.622 47 A CB -0.895 18.092 19.000 -0.022 0.000 0.831 47 A HN 0.541 nan 8.150 nan 0.000 0.444 48 Y N -0.353 120.021 120.300 0.124 0.000 2.242 48 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 48 Y C 2.439 178.458 175.900 0.199 0.000 1.137 48 Y CA 1.916 60.113 58.100 0.161 0.000 1.181 48 Y CB -0.221 38.323 38.460 0.141 0.000 0.989 48 Y HN 0.257 nan 8.280 nan 0.000 0.527 49 K N 0.576 121.166 120.400 0.316 0.000 2.152 49 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 49 K C 1.637 178.226 176.600 -0.018 0.000 1.048 49 K CA 1.440 57.828 56.287 0.167 0.000 0.933 49 K CB -0.281 32.294 32.500 0.124 0.000 0.721 49 K HN 0.252 nan 8.250 nan 0.000 0.447 50 N N -0.475 118.153 118.700 -0.121 0.000 2.173 50 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 50 N C 1.681 177.102 175.510 -0.148 0.000 1.025 50 N CA 1.305 54.164 53.050 -0.319 0.000 0.852 50 N CB -0.012 37.909 38.487 -0.943 0.000 0.998 50 N HN -0.028 nan 8.380 nan 0.000 0.427 51 V N 1.060 120.950 119.914 -0.040 0.000 2.332 51 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 51 V C 2.361 178.480 176.094 0.042 0.000 1.055 51 V CA 1.255 63.571 62.300 0.028 0.000 1.038 51 V CB -0.389 31.439 31.823 0.008 0.000 0.651 51 V HN 0.101 nan 8.190 nan 0.000 0.450 52 V N 0.430 120.387 119.914 0.071 0.000 2.488 52 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 52 V C 2.452 178.471 176.094 -0.125 0.000 1.046 52 V CA 1.963 64.269 62.300 0.010 0.000 1.053 52 V CB -0.390 31.468 31.823 0.058 0.000 0.679 52 V HN 0.566 nan 8.190 nan 0.000 0.458 53 G N -0.448 108.258 108.800 -0.158 0.000 2.442 53 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 53 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 53 G C 1.767 176.609 174.900 -0.096 0.000 1.141 53 G CA 1.145 46.137 45.100 -0.179 0.000 0.763 53 G HN 0.695 nan 8.290 nan 0.000 0.554 54 A N 0.894 123.680 122.820 -0.057 0.000 1.865 54 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 54 A C 2.496 180.080 177.584 0.000 0.000 1.191 54 A CA 2.142 54.172 52.037 -0.013 0.000 0.623 54 A CB -0.401 18.608 19.000 0.015 0.000 0.826 54 A HN 0.280 nan 8.150 nan 0.000 0.444 55 R N -0.392 120.106 120.500 -0.004 0.000 2.096 55 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 55 R C 2.317 178.638 176.300 0.035 0.000 1.127 55 R CA 1.595 57.703 56.100 0.012 0.000 0.968 55 R CB -0.470 29.833 30.300 0.005 0.000 0.861 55 R HN 0.612 nan 8.270 nan 0.000 0.440 56 R N -0.703 119.780 120.500 -0.028 0.000 2.081 56 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 56 R C 2.385 178.748 176.300 0.105 0.000 1.131 56 R CA 1.674 57.766 56.100 -0.013 0.000 0.960 56 R CB -0.501 29.699 30.300 -0.166 0.000 0.856 56 R HN 0.155 nan 8.270 nan 0.000 0.436 57 S N 0.226 115.955 115.700 0.048 0.000 2.356 57 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 57 S C 1.947 176.596 174.600 0.081 0.000 1.032 57 S CA 1.694 59.931 58.200 0.060 0.000 1.005 57 S CB -0.103 63.113 63.200 0.026 0.000 0.867 57 S HN 0.277 nan 8.310 nan 0.000 0.449 58 S N -0.014 115.729 115.700 0.072 0.000 2.399 58 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 58 S C 1.211 175.847 174.600 0.061 0.000 1.022 58 S CA 1.308 59.539 58.200 0.052 0.000 0.983 58 S CB -0.501 62.712 63.200 0.022 0.000 0.803 58 S HN 0.782 nan 8.310 nan 0.000 0.480 59 W N 2.579 123.842 121.300 -0.063 0.000 2.378 59 W HA -0.073 4.587 4.660 0.000 0.000 0.313 59 W C 2.327 178.829 176.519 -0.027 0.000 1.197 59 W CA 1.171 58.482 57.345 -0.058 0.000 1.304 59 W CB -0.283 29.146 29.460 -0.052 0.000 1.148 59 W HN 0.097 nan 8.180 nan 0.000 0.494 60 R N -0.320 120.314 120.500 0.223 0.000 2.103 60 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 60 R C 2.197 178.437 176.300 -0.100 0.000 1.142 60 R CA 1.887 58.022 56.100 0.058 0.000 0.960 60 R CB -1.395 29.003 30.300 0.163 0.000 0.858 60 R HN 0.262 nan 8.270 nan 0.000 0.439 61 V N 0.418 120.303 119.914 -0.048 0.000 2.307 61 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 61 V C 2.071 178.109 176.094 -0.094 0.000 1.045 61 V CA 1.871 64.141 62.300 -0.050 0.000 1.024 61 V CB -0.039 31.783 31.823 -0.002 0.000 0.651 61 V HN 0.262 nan 8.190 nan 0.000 0.449 62 V N -0.239 119.601 119.914 -0.125 0.000 2.626 62 V HA -0.157 3.962 4.120 -0.000 0.000 0.252 62 V C 2.498 178.452 176.094 -0.233 0.000 1.067 62 V CA 2.613 64.840 62.300 -0.122 0.000 1.081 62 V CB -0.120 31.651 31.823 -0.087 0.000 0.686 62 V HN 0.715 nan 8.190 nan 0.000 0.468 63 S N -0.475 114.971 115.700 -0.423 0.000 2.357 63 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 63 S C 2.093 176.535 174.600 -0.264 0.000 1.031 63 S CA 1.594 59.500 58.200 -0.490 0.000 0.982 63 S CB -0.329 62.327 63.200 -0.906 0.000 0.853 63 S HN 0.697 nan 8.310 nan 0.000 0.458 64 S N 1.494 117.074 115.700 -0.201 0.000 2.353 64 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 64 S C 1.823 176.374 174.600 -0.082 0.000 1.035 64 S CA 1.089 59.223 58.200 -0.109 0.000 1.025 64 S CB -0.525 62.633 63.200 -0.070 0.000 0.902 64 S HN 0.436 nan 8.310 nan 0.000 0.440 65 I N 1.301 121.826 120.570 -0.075 0.000 2.208 65 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 65 I C 2.734 178.821 176.117 -0.051 0.000 1.097 65 I CA 1.772 63.044 61.300 -0.048 0.000 1.363 65 I CB -0.446 37.535 38.000 -0.031 0.000 1.051 65 I HN 0.508 nan 8.210 nan 0.000 0.413 66 E N 0.736 120.892 120.200 -0.074 0.000 2.038 66 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 66 E C 2.223 178.791 176.600 -0.054 0.000 1.000 66 E CA 1.622 57.984 56.400 -0.064 0.000 0.803 66 E CB 0.006 29.651 29.700 -0.091 0.000 0.750 66 E HN 0.527 nan 8.360 nan 0.000 0.448 67 Q N 0.278 120.039 119.800 -0.064 0.000 2.119 67 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 67 Q C 1.993 177.974 176.000 -0.031 0.000 0.972 67 Q CA 0.719 56.496 55.803 -0.044 0.000 0.847 67 Q CB -0.334 28.378 28.738 -0.043 0.000 0.903 67 Q HN 0.102 nan 8.270 nan 0.000 0.433 68 K N 1.403 121.783 120.400 -0.033 0.000 2.032 68 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 68 K C 0.627 177.216 176.600 -0.019 0.000 1.048 68 K CA 0.695 56.968 56.287 -0.023 0.000 0.927 68 K CB -1.010 31.477 32.500 -0.023 0.000 0.712 68 K HN 0.256 nan 8.250 nan 0.000 0.441 69 T N 3.960 118.501 114.554 -0.021 0.000 2.591 69 T HA -0.109 4.241 4.350 -0.000 0.000 0.245 69 T C 0.315 175.007 174.700 -0.013 0.000 1.031 69 T CA 0.658 62.748 62.100 -0.017 0.000 1.187 69 T CB -0.117 68.740 68.868 -0.017 0.000 1.014 69 T HN 0.147 nan 8.240 nan 0.000 0.488 70 E N 2.271 122.464 120.200 -0.011 0.000 2.250 70 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 70 E C 0.897 177.492 176.600 -0.008 0.000 1.018 70 E CA -0.785 55.610 56.400 -0.009 0.000 0.873 70 E CB 1.623 31.318 29.700 -0.008 0.000 1.134 70 E HN 0.813 nan 8.360 nan 0.000 0.403 71 G N 0.466 109.262 108.800 -0.006 0.000 2.418 71 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.206 71 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.206 71 G C -0.108 174.789 174.900 -0.005 0.000 1.202 71 G CA -0.117 44.980 45.100 -0.005 0.000 1.061 71 G HN 0.795 nan 8.290 nan 0.000 0.563 72 A N -1.318 121.500 122.820 -0.004 0.000 3.453 72 A HA 0.705 5.025 4.320 -0.000 0.000 0.159 72 A C 1.047 178.630 177.584 -0.003 0.000 1.974 72 A CA 1.085 53.120 52.037 -0.003 0.000 1.121 72 A CB -0.065 18.934 19.000 -0.002 0.000 1.879 72 A HN 0.729 nan 8.150 nan 0.000 0.752 73 E N 0.785 120.984 120.200 -0.002 0.000 2.368 73 E HA 0.070 4.420 4.350 -0.000 0.000 0.188 73 E C -0.582 176.018 176.600 -0.001 0.000 1.061 73 E CA -0.007 56.392 56.400 -0.001 0.000 0.933 73 E CB -0.691 29.010 29.700 0.002 0.000 1.091 73 E HN 0.542 nan 8.360 nan 0.000 0.458 74 K N 1.283 121.681 120.400 -0.003 0.000 2.349 74 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 74 K C 0.497 177.093 176.600 -0.006 0.000 1.064 74 K CA -0.558 55.726 56.287 -0.005 0.000 0.947 74 K CB 0.841 33.338 32.500 -0.006 0.000 1.007 74 K HN -0.378 nan 8.250 nan 0.000 0.478 75 K N 1.161 121.557 120.400 -0.007 0.000 3.377 75 K HA -0.318 4.002 4.320 -0.000 0.000 0.314 75 K C 1.188 177.784 176.600 -0.007 0.000 1.246 75 K CA 1.955 58.236 56.287 -0.009 0.000 0.961 75 K CB -1.331 31.161 32.500 -0.014 0.000 1.233 75 K HN 0.939 nan 8.250 nan 0.000 0.428 76 Q N 0.701 120.498 119.800 -0.005 0.000 2.245 76 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 76 Q C 1.937 177.937 176.000 0.001 0.000 0.955 76 Q CA 1.694 57.494 55.803 -0.005 0.000 0.870 76 Q CB 0.065 28.799 28.738 -0.006 0.000 0.945 76 Q HN 0.451 nan 8.270 nan 0.000 0.461 77 Q N -1.047 118.756 119.800 0.005 0.000 2.331 77 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 77 Q C 1.398 177.409 176.000 0.020 0.000 0.944 77 Q CA 0.653 56.464 55.803 0.012 0.000 0.892 77 Q CB 0.197 28.941 28.738 0.010 0.000 0.983 77 Q HN 0.414 nan 8.270 nan 0.000 0.482 78 M N -0.055 119.553 119.600 0.014 0.000 2.134 78 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 78 M C 2.265 178.595 176.300 0.050 0.000 1.076 78 M CA 1.391 56.701 55.300 0.017 0.000 1.143 78 M CB -1.303 31.291 32.600 -0.011 0.000 1.346 78 M HN 0.237 nan 8.290 nan 0.000 0.421 79 A N 0.077 122.921 122.820 0.039 0.000 1.883 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 79 A C 2.369 179.989 177.584 0.059 0.000 1.186 79 A CA 1.957 54.032 52.037 0.062 0.000 0.624 79 A CB -0.811 18.196 19.000 0.012 0.000 0.822 79 A HN 0.475 nan 8.150 nan 0.000 0.444 80 R N -0.002 120.516 120.500 0.030 0.000 2.096 80 R HA -0.225 4.114 4.340 -0.000 0.000 0.240 80 R C 2.025 178.360 176.300 0.057 0.000 1.139 80 R CA 2.167 58.283 56.100 0.027 0.000 0.952 80 R CB -0.363 29.951 30.300 0.023 0.000 0.854 80 R HN 0.729 nan 8.270 nan 0.000 0.436 81 E N -0.932 119.314 120.200 0.076 0.000 2.072 81 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 81 E C 1.853 178.545 176.600 0.154 0.000 0.985 81 E CA 1.161 57.619 56.400 0.097 0.000 0.801 81 E CB -0.275 29.474 29.700 0.083 0.000 0.750 81 E HN 0.362 nan 8.360 nan 0.000 0.452 82 Y N 1.969 122.276 120.300 0.013 0.000 2.181 82 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 82 Y C 2.327 178.247 175.900 0.034 0.000 1.146 82 Y CA 1.347 59.458 58.100 0.018 0.000 1.164 82 Y CB -0.120 38.342 38.460 0.002 0.000 0.982 82 Y HN -0.164 nan 8.280 nan 0.000 0.515 83 R N 0.801 121.306 120.500 0.008 0.000 2.091 83 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 83 R C 1.951 178.292 176.300 0.068 0.000 1.136 83 R CA 2.112 58.178 56.100 -0.057 0.000 0.959 83 R CB -0.274 29.964 30.300 -0.104 0.000 0.856 83 R HN 0.532 nan 8.270 nan 0.000 0.437 84 E N 0.101 120.349 120.200 0.079 0.000 2.106 84 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 84 E C 2.030 178.672 176.600 0.070 0.000 0.984 84 E CA 0.950 57.407 56.400 0.096 0.000 0.806 84 E CB -0.066 29.683 29.700 0.082 0.000 0.750 84 E HN 0.285 nan 8.360 nan 0.000 0.458 85 K N 1.235 121.664 120.400 0.048 0.000 2.057 85 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 85 K C 2.032 178.629 176.600 -0.006 0.000 1.049 85 K CA 1.113 57.421 56.287 0.036 0.000 0.931 85 K CB -0.046 32.500 32.500 0.077 0.000 0.714 85 K HN 0.093 nan 8.250 nan 0.000 0.440 86 I N 1.118 121.647 120.570 -0.068 0.000 2.315 86 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 86 I C 2.037 178.184 176.117 0.050 0.000 1.117 86 I CA 1.169 62.441 61.300 -0.046 0.000 1.404 86 I CB -0.204 37.738 38.000 -0.095 0.000 1.071 86 I HN 0.241 nan 8.210 nan 0.000 0.419 87 E N 0.401 120.666 120.200 0.108 0.000 2.110 87 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 87 E C 2.111 178.727 176.600 0.027 0.000 0.988 87 E CA 1.717 58.159 56.400 0.070 0.000 0.804 87 E CB -0.130 29.644 29.700 0.125 0.000 0.745 87 E HN 0.451 nan 8.360 nan 0.000 0.458 88 T N 0.781 115.357 114.554 0.037 0.000 2.777 88 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 88 T C 1.777 176.493 174.700 0.026 0.000 1.040 88 T CA 1.212 63.330 62.100 0.030 0.000 1.141 88 T CB -0.121 68.768 68.868 0.035 0.000 0.868 88 T HN 0.213 nan 8.240 nan 0.000 0.444 89 E N 0.188 120.404 120.200 0.026 0.000 2.051 89 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 89 E C 2.075 178.694 176.600 0.033 0.000 0.991 89 E CA 0.731 57.149 56.400 0.030 0.000 0.799 89 E CB -0.129 29.586 29.700 0.024 0.000 0.748 89 E HN 0.172 nan 8.360 nan 0.000 0.449 90 L N 0.949 122.182 121.223 0.016 0.000 2.046 90 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 90 L C 2.342 179.221 176.870 0.015 0.000 1.077 90 L CA 1.677 56.519 54.840 0.003 0.000 0.747 90 L CB -0.468 41.555 42.059 -0.060 0.000 0.896 90 L HN -0.032 nan 8.230 nan 0.000 0.432 91 R N -0.241 120.261 120.500 0.002 0.000 2.073 91 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 91 R C 1.971 178.280 176.300 0.015 0.000 1.134 91 R CA 1.699 57.800 56.100 0.003 0.000 0.952 91 R CB -0.445 29.856 30.300 0.002 0.000 0.850 91 R HN 0.399 nan 8.270 nan 0.000 0.433 92 D N -0.099 120.317 120.400 0.026 0.000 2.097 92 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 92 D C 1.878 178.207 176.300 0.050 0.000 0.989 92 D CA 1.348 55.367 54.000 0.032 0.000 0.827 92 D CB -0.185 40.639 40.800 0.039 0.000 0.966 92 D HN 0.253 nan 8.370 nan 0.000 0.456 93 I N 0.532 121.155 120.570 0.087 0.000 2.127 93 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 93 I C 2.514 178.697 176.117 0.109 0.000 1.075 93 I CA 0.855 62.248 61.300 0.156 0.000 1.334 93 I CB -0.334 37.790 38.000 0.207 0.000 1.040 93 I HN 0.092 nan 8.210 nan 0.000 0.405 94 C N 0.839 120.209 119.300 0.116 0.000 2.413 94 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 94 C C 2.637 177.568 174.990 -0.097 0.000 1.236 94 C CA 0.890 59.966 59.018 0.097 0.000 1.735 94 C CB -1.482 26.308 27.740 0.083 0.000 2.031 94 C HN 0.554 nan 8.230 nan 0.000 0.474 95 N N 0.991 119.641 118.700 -0.084 0.000 2.223 95 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 95 N C 1.172 176.606 175.510 -0.127 0.000 1.016 95 N CA 1.446 54.428 53.050 -0.114 0.000 0.863 95 N CB -0.585 37.867 38.487 -0.059 0.000 0.983 95 N HN 0.558 nan 8.380 nan 0.000 0.429 96 D N 0.178 120.517 120.400 -0.102 0.000 2.087 96 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 96 D C 2.026 178.171 176.300 -0.257 0.000 0.993 96 D CA 1.077 55.014 54.000 -0.105 0.000 0.828 96 D CB -0.102 40.697 40.800 -0.002 0.000 0.968 96 D HN 0.111 nan 8.370 nan 0.000 0.448 97 V N -0.390 119.226 119.914 -0.495 0.000 2.453 97 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 97 V C 1.999 177.805 176.094 -0.480 0.000 1.048 97 V CA 1.033 62.899 62.300 -0.724 0.000 1.049 97 V CB -0.363 30.668 31.823 -1.320 0.000 0.672 97 V HN 0.110 nan 8.190 nan 0.000 0.457 98 L N 0.929 121.908 121.223 -0.406 0.000 2.083 98 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 98 L C 2.881 179.622 176.870 -0.214 0.000 1.083 98 L CA 2.358 57.003 54.840 -0.326 0.000 0.752 98 L CB -1.326 40.494 42.059 -0.398 0.000 0.899 98 L HN 0.567 nan 8.230 nan 0.000 0.433 99 S N -1.271 114.323 115.700 -0.177 0.000 2.371 99 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 99 S C 1.987 176.531 174.600 -0.093 0.000 1.029 99 S CA 0.617 58.746 58.200 -0.117 0.000 0.978 99 S CB -0.103 63.050 63.200 -0.078 0.000 0.833 99 S HN 0.224 nan 8.310 nan 0.000 0.466 100 L N 1.358 122.536 121.223 -0.075 0.000 2.042 100 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 100 L C 2.254 179.110 176.870 -0.022 0.000 1.076 100 L CA 1.301 56.169 54.840 0.046 0.000 0.749 100 L CB -1.148 40.873 42.059 -0.064 0.000 0.893 100 L HN 0.320 nan 8.230 nan 0.000 0.432 101 L N -0.808 120.328 121.223 -0.146 0.000 1.994 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 101 L C 2.545 179.329 176.870 -0.144 0.000 1.071 101 L CA 1.596 56.335 54.840 -0.169 0.000 0.745 101 L CB -0.816 41.145 42.059 -0.164 0.000 0.892 101 L HN 0.224 nan 8.230 nan 0.000 0.431 102 E N -0.665 119.455 120.200 -0.134 0.000 2.153 102 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 102 E C 2.194 178.676 176.600 -0.196 0.000 0.988 102 E CA 1.148 57.468 56.400 -0.132 0.000 0.811 102 E CB 0.030 29.666 29.700 -0.107 0.000 0.746 102 E HN 0.370 nan 8.360 nan 0.000 0.466 103 K N -1.726 118.500 120.400 -0.290 0.000 2.166 103 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 103 K C 1.047 177.203 176.600 -0.739 0.000 1.052 103 K CA 0.828 56.762 56.287 -0.588 0.000 0.969 103 K CB 0.255 32.220 32.500 -0.892 0.000 0.761 103 K HN 0.119 nan 8.250 nan 0.000 0.459 104 F N -1.096 118.776 119.950 -0.131 0.000 2.496 104 F HA 0.080 4.607 4.527 -0.000 0.000 0.274 104 F C 1.584 177.257 175.800 -0.212 0.000 0.924 104 F CA -0.452 57.464 58.000 -0.140 0.000 1.147 104 F CB -0.203 38.721 39.000 -0.127 0.000 0.969 104 F HN -0.246 nan 8.300 nan 0.000 0.749 105 L N 1.883 123.033 121.223 -0.121 0.000 1.955 105 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 105 L C 2.547 179.150 176.870 -0.445 0.000 1.072 105 L CA 2.187 56.698 54.840 -0.548 0.000 0.755 105 L CB -1.544 39.962 42.059 -0.921 0.000 0.888 105 L HN 0.301 nan 8.230 nan 0.000 0.432 106 I N -2.724 117.704 120.570 -0.237 0.000 2.315 106 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 106 I C -0.419 175.682 176.117 -0.027 0.000 1.117 106 I CA 0.843 62.111 61.300 -0.053 0.000 1.404 106 I CB -2.085 35.910 38.000 -0.009 0.000 1.071 106 I HN 0.154 nan 8.210 nan 0.000 0.419 107 P HA -0.071 nan 4.420 nan 0.000 0.218 107 P C 0.971 178.265 177.300 -0.010 0.000 1.149 107 P CA 1.668 64.744 63.100 -0.039 0.000 0.817 107 P CB -0.206 31.450 31.700 -0.073 0.000 0.785 108 N N -0.771 117.926 118.700 -0.005 0.000 2.412 108 N HA 0.103 4.842 4.740 -0.000 0.000 0.184 108 N C 0.329 175.871 175.510 0.053 0.000 1.101 108 N CA -0.309 52.755 53.050 0.023 0.000 0.881 108 N CB -0.069 38.434 38.487 0.026 0.000 0.969 108 N HN 0.018 nan 8.380 nan 0.000 0.459 109 A N 1.236 124.104 122.820 0.079 0.000 2.535 109 A HA 0.083 4.403 4.320 -0.000 0.000 0.290 109 A C 1.297 178.930 177.584 0.081 0.000 1.270 109 A CA -0.157 51.962 52.037 0.137 0.000 0.937 109 A CB -0.150 18.976 19.000 0.210 0.000 1.096 109 A HN 0.329 nan 8.150 nan 0.000 0.534 110 S N 2.227 117.967 115.700 0.066 0.000 2.388 110 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 110 S C 0.865 175.487 174.600 0.037 0.000 1.034 110 S CA 0.581 58.806 58.200 0.043 0.000 0.963 110 S CB -0.216 63.005 63.200 0.034 0.000 0.827 110 S HN 0.733 nan 8.310 nan 0.000 0.481 111 Q N 0.035 119.858 119.800 0.037 0.000 2.221 111 Q HA 0.755 5.095 4.340 -0.000 0.000 0.242 111 Q C 1.083 177.097 176.000 0.023 0.000 0.940 111 Q CA 0.217 56.035 55.803 0.026 0.000 0.896 111 Q CB 1.060 29.809 28.738 0.019 0.000 1.226 111 Q HN 0.306 nan 8.270 nan 0.000 0.463 112 A N 1.069 123.896 122.820 0.011 0.000 1.969 112 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 112 A C 1.771 179.343 177.584 -0.021 0.000 1.169 112 A CA 1.702 53.740 52.037 0.000 0.000 0.635 112 A CB -0.361 18.634 19.000 -0.008 0.000 0.810 112 A HN 0.904 nan 8.150 nan 0.000 0.445 113 E N 0.205 120.383 120.200 -0.036 0.000 2.110 113 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 113 E C 2.042 178.611 176.600 -0.051 0.000 0.988 113 E CA 1.407 57.762 56.400 -0.075 0.000 0.804 113 E CB -0.001 29.671 29.700 -0.046 0.000 0.745 113 E HN 0.663 nan 8.360 nan 0.000 0.458 114 S N 0.715 116.389 115.700 -0.044 0.000 2.371 114 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 114 S C 1.785 176.408 174.600 0.038 0.000 1.029 114 S CA 0.707 58.857 58.200 -0.083 0.000 0.978 114 S CB -0.129 63.085 63.200 0.022 0.000 0.833 114 S HN 0.191 nan 8.310 nan 0.000 0.466 115 K N 0.818 121.272 120.400 0.089 0.000 2.063 115 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 115 K C 2.187 178.845 176.600 0.096 0.000 1.048 115 K CA 1.341 57.700 56.287 0.120 0.000 0.928 115 K CB -0.558 31.984 32.500 0.071 0.000 0.713 115 K HN 0.227 nan 8.250 nan 0.000 0.442 116 V N 0.765 120.706 119.914 0.046 0.000 2.453 116 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 116 V C 1.825 177.942 176.094 0.037 0.000 1.048 116 V CA 1.332 63.647 62.300 0.026 0.000 1.049 116 V CB -0.360 31.452 31.823 -0.018 0.000 0.672 116 V HN 0.233 nan 8.190 nan 0.000 0.457 117 F N 0.385 120.247 119.950 -0.147 0.000 2.051 117 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 117 F C 2.115 177.825 175.800 -0.149 0.000 1.122 117 F CA 2.295 60.166 58.000 -0.214 0.000 1.201 117 F CB -0.542 38.206 39.000 -0.420 0.000 0.978 117 F HN 0.305 nan 8.300 nan 0.000 0.472 118 Y N -0.526 119.970 120.300 0.326 0.000 2.352 118 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 118 Y C 2.151 178.064 175.900 0.022 0.000 1.136 118 Y CA 0.599 58.804 58.100 0.175 0.000 1.227 118 Y CB -0.938 37.607 38.460 0.143 0.000 0.991 118 Y HN 0.092 nan 8.280 nan 0.000 0.545 119 L N 0.374 121.680 121.223 0.138 0.000 2.109 119 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 119 L C 2.378 179.207 176.870 -0.070 0.000 1.086 119 L CA 1.555 56.406 54.840 0.018 0.000 0.760 119 L CB -0.870 41.194 42.059 0.008 0.000 0.910 119 L HN 0.142 nan 8.230 nan 0.000 0.437 120 K N -0.701 119.672 120.400 -0.046 0.000 2.057 120 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 120 K C 2.186 178.734 176.600 -0.086 0.000 1.050 120 K CA 1.501 57.770 56.287 -0.030 0.000 0.935 120 K CB -0.149 32.320 32.500 -0.053 0.000 0.715 120 K HN 0.227 nan 8.250 nan 0.000 0.439 121 M N 1.001 120.549 119.600 -0.086 0.000 2.279 121 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 121 M C 2.069 178.385 176.300 0.027 0.000 1.062 121 M CA 1.585 56.890 55.300 0.008 0.000 1.099 121 M CB 0.008 32.651 32.600 0.072 0.000 1.394 121 M HN 0.054 nan 8.290 nan 0.000 0.426 122 K N -0.454 119.908 120.400 -0.062 0.000 2.062 122 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 122 K C 1.848 178.336 176.600 -0.187 0.000 1.051 122 K CA 1.448 57.684 56.287 -0.084 0.000 0.941 122 K CB -0.346 32.127 32.500 -0.044 0.000 0.719 122 K HN 0.477 nan 8.250 nan 0.000 0.440 123 G N 0.847 109.329 108.800 -0.531 0.000 2.408 123 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 123 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 123 G C 0.974 175.320 174.900 -0.922 0.000 1.150 123 G CA 0.797 45.155 45.100 -1.237 0.000 0.776 123 G HN 0.292 nan 8.290 nan 0.000 0.542 124 D N 0.200 120.279 120.400 -0.535 0.000 2.087 124 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 124 D C 2.132 177.764 176.300 -1.114 0.000 0.993 124 D CA 0.933 54.581 54.000 -0.587 0.000 0.828 124 D CB -0.389 40.186 40.800 -0.376 0.000 0.968 124 D HN 0.383 nan 8.370 nan 0.000 0.448 125 Y N -0.623 119.281 120.300 -0.660 0.000 2.293 125 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 125 Y C 2.167 177.824 175.900 -0.405 0.000 1.137 125 Y CA 0.722 58.511 58.100 -0.519 0.000 1.202 125 Y CB -0.537 37.721 38.460 -0.337 0.000 0.990 125 Y HN 0.094 nan 8.280 nan 0.000 0.537 126 Y N -0.619 119.531 120.300 -0.250 0.000 2.373 126 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 126 Y C 2.548 178.345 175.900 -0.171 0.000 1.129 126 Y CA 0.891 58.878 58.100 -0.189 0.000 1.226 126 Y CB -0.302 38.019 38.460 -0.232 0.000 1.000 126 Y HN -0.028 nan 8.280 nan 0.000 0.549 127 R N -1.051 119.372 120.500 -0.129 0.000 2.066 127 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 127 R C 1.801 178.118 176.300 0.029 0.000 1.131 127 R CA 1.518 57.615 56.100 -0.005 0.000 0.955 127 R CB -0.348 29.953 30.300 0.001 0.000 0.851 127 R HN 0.270 nan 8.270 nan 0.000 0.432 128 Y N 0.271 120.514 120.300 -0.095 0.000 2.224 128 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 128 Y C 2.035 177.839 175.900 -0.161 0.000 1.146 128 Y CA 0.508 58.509 58.100 -0.166 0.000 1.182 128 Y CB -0.774 37.532 38.460 -0.257 0.000 0.983 128 Y HN 0.081 nan 8.280 nan 0.000 0.524 129 L N -0.063 121.178 121.223 0.030 0.000 2.093 129 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 129 L C 2.373 179.234 176.870 -0.014 0.000 1.085 129 L CA 1.740 56.576 54.840 -0.008 0.000 0.755 129 L CB -1.052 41.011 42.059 0.006 0.000 0.904 129 L HN 0.151 nan 8.230 nan 0.000 0.435 130 A N -1.298 121.537 122.820 0.025 0.000 2.014 130 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 130 A C 2.115 179.679 177.584 -0.034 0.000 1.163 130 A CA 1.239 53.292 52.037 0.027 0.000 0.652 130 A CB -0.438 18.618 19.000 0.093 0.000 0.808 130 A HN 0.533 nan 8.150 nan 0.000 0.449 131 E N -0.344 119.806 120.200 -0.084 0.000 2.204 131 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 131 E C 1.537 177.887 176.600 -0.416 0.000 0.990 131 E CA 1.457 57.739 56.400 -0.197 0.000 0.821 131 E CB -0.087 29.477 29.700 -0.228 0.000 0.750 131 E HN 0.659 nan 8.360 nan 0.000 0.477 132 V N -3.046 116.623 119.914 -0.409 0.000 3.528 132 V HA 0.438 4.558 4.120 -0.000 0.000 0.294 132 V C 0.704 176.742 176.094 -0.093 0.000 1.404 132 V CA -0.228 61.836 62.300 -0.394 0.000 1.065 132 V CB 0.077 31.567 31.823 -0.554 0.000 0.904 132 V HN 0.043 nan 8.190 nan 0.000 0.435 133 A N 1.407 124.189 122.820 -0.062 0.000 2.566 133 A HA 0.594 4.914 4.320 -0.000 0.000 0.245 133 A C 0.672 178.272 177.584 0.027 0.000 1.056 133 A CA 0.757 52.791 52.037 -0.004 0.000 0.757 133 A CB -0.295 18.709 19.000 0.007 0.000 0.979 133 A HN 1.477 nan 8.150 nan 0.000 0.508 134 A N 3.634 126.475 122.820 0.035 0.000 2.260 134 A HA 0.611 4.931 4.320 -0.000 0.000 0.312 134 A C 1.472 179.076 177.584 0.034 0.000 1.321 134 A CA 0.477 52.542 52.037 0.046 0.000 0.928 134 A CB -0.560 18.471 19.000 0.052 0.000 1.158 134 A HN 2.781 nan 8.150 nan 0.000 0.542 135 G N 2.794 111.614 108.800 0.032 0.000 2.672 135 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.332 135 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.332 135 G C 0.751 175.661 174.900 0.016 0.000 1.213 135 G CA 0.935 46.049 45.100 0.022 0.000 0.980 135 G HN 0.644 nan 8.290 nan 0.000 0.548 136 D N 1.269 121.678 120.400 0.014 0.000 2.219 136 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 136 D C 1.899 178.205 176.300 0.011 0.000 0.970 136 D CA 1.276 55.282 54.000 0.010 0.000 0.851 136 D CB -0.323 40.482 40.800 0.009 0.000 0.943 136 D HN 0.456 nan 8.370 nan 0.000 0.488 137 D N 0.731 121.141 120.400 0.016 0.000 2.224 137 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 137 D C 1.936 178.247 176.300 0.019 0.000 0.965 137 D CA 0.531 54.542 54.000 0.018 0.000 0.852 137 D CB 0.057 40.871 40.800 0.023 0.000 0.947 137 D HN 0.205 nan 8.370 nan 0.000 0.494 138 K N 1.389 121.800 120.400 0.017 0.000 2.032 138 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 138 K C 2.001 178.608 176.600 0.012 0.000 1.048 138 K CA 1.162 57.459 56.287 0.017 0.000 0.927 138 K CB 0.132 32.640 32.500 0.013 0.000 0.712 138 K HN -0.208 nan 8.250 nan 0.000 0.441 139 K N 0.150 120.553 120.400 0.004 0.000 2.020 139 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 139 K C 2.097 178.691 176.600 -0.009 0.000 1.050 139 K CA 2.044 58.330 56.287 -0.002 0.000 0.929 139 K CB -0.868 31.629 32.500 -0.005 0.000 0.714 139 K HN 0.385 nan 8.250 nan 0.000 0.443 140 G N 1.371 110.163 108.800 -0.014 0.000 2.421 140 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 140 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 140 G C 1.813 176.671 174.900 -0.069 0.000 1.171 140 G CA 0.906 45.983 45.100 -0.038 0.000 0.775 140 G HN 0.324 nan 8.290 nan 0.000 0.543 141 I N 0.588 121.144 120.570 -0.023 0.000 2.208 141 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 141 I C 2.723 178.815 176.117 -0.041 0.000 1.097 141 I CA 0.667 61.964 61.300 -0.006 0.000 1.363 141 I CB -0.317 37.739 38.000 0.092 0.000 1.051 141 I HN 0.023 nan 8.210 nan 0.000 0.413 142 V N 0.579 120.509 119.914 0.026 0.000 2.594 142 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 142 V C 1.957 178.103 176.094 0.085 0.000 1.069 142 V CA 1.718 64.092 62.300 0.124 0.000 1.082 142 V CB -0.704 31.183 31.823 0.107 0.000 0.680 142 V HN 0.394 nan 8.190 nan 0.000 0.469 143 D N -0.597 119.784 120.400 -0.032 0.000 2.103 143 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 143 D C 2.389 178.563 176.300 -0.210 0.000 0.978 143 D CA 0.811 54.769 54.000 -0.070 0.000 0.829 143 D CB -0.221 40.536 40.800 -0.071 0.000 0.981 143 D HN 0.335 nan 8.370 nan 0.000 0.464 144 Q N 0.521 120.099 119.800 -0.370 0.000 2.112 144 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 144 Q C 2.203 177.779 176.000 -0.706 0.000 0.987 144 Q CA 1.045 56.429 55.803 -0.698 0.000 0.858 144 Q CB -0.562 27.362 28.738 -1.356 0.000 0.905 144 Q HN 0.165 nan 8.270 nan 0.000 0.420 145 S N 0.369 115.725 115.700 -0.574 0.000 2.348 145 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 145 S C 1.959 176.085 174.600 -0.790 0.000 1.033 145 S CA 1.694 59.524 58.200 -0.616 0.000 1.010 145 S CB -0.109 62.844 63.200 -0.411 0.000 0.891 145 S HN 0.428 nan 8.310 nan 0.000 0.442 146 Q N 0.094 119.534 119.800 -0.600 0.000 2.135 146 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 146 Q C 2.227 178.089 176.000 -0.230 0.000 0.981 146 Q CA 1.762 57.332 55.803 -0.388 0.000 0.856 146 Q CB -0.164 28.599 28.738 0.041 0.000 0.902 146 Q HN 0.675 nan 8.270 nan 0.000 0.425 147 Q N -0.768 118.896 119.800 -0.227 0.000 2.172 147 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 147 Q C 1.975 177.857 176.000 -0.197 0.000 0.964 147 Q CA 1.059 56.766 55.803 -0.160 0.000 0.855 147 Q CB -0.017 28.633 28.738 -0.147 0.000 0.918 147 Q HN 0.461 nan 8.270 nan 0.000 0.444 148 A N 0.056 122.690 122.820 -0.310 0.000 1.897 148 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 148 A C 1.632 179.034 177.584 -0.302 0.000 1.181 148 A CA 0.903 52.769 52.037 -0.284 0.000 0.620 148 A CB -0.621 18.178 19.000 -0.335 0.000 0.821 148 A HN 0.285 nan 8.150 nan 0.000 0.443 149 Y N -0.085 119.881 120.300 -0.556 0.000 2.128 149 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 149 Y C 2.704 178.102 175.900 -0.837 0.000 1.154 149 Y CA 1.709 59.234 58.100 -0.958 0.000 1.149 149 Y CB -0.893 36.484 38.460 -1.805 0.000 0.976 149 Y HN 0.440 nan 8.280 nan 0.000 0.505 150 Q N 0.512 120.105 119.800 -0.345 0.000 2.084 150 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 150 Q C 2.222 178.288 176.000 0.111 0.000 0.978 150 Q CA 2.090 57.924 55.803 0.051 0.000 0.844 150 Q CB -0.333 28.500 28.738 0.158 0.000 0.898 150 Q HN 0.576 nan 8.270 nan 0.000 0.426 151 E N -1.097 119.114 120.200 0.017 0.000 2.077 151 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 151 E C 1.729 178.362 176.600 0.055 0.000 0.989 151 E CA 1.005 57.427 56.400 0.037 0.000 0.800 151 E CB -0.229 29.468 29.700 -0.005 0.000 0.746 151 E HN 0.453 nan 8.360 nan 0.000 0.452 152 A N 0.430 123.268 122.820 0.029 0.000 1.902 152 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 152 A C 1.974 179.623 177.584 0.109 0.000 1.181 152 A CA 1.166 53.229 52.037 0.044 0.000 0.623 152 A CB -0.832 18.179 19.000 0.018 0.000 0.818 152 A HN 0.483 nan 8.150 nan 0.000 0.443 153 F N 0.615 120.567 119.950 0.003 0.000 2.134 153 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 153 F C 2.177 178.027 175.800 0.082 0.000 1.097 153 F CA 2.091 60.147 58.000 0.092 0.000 1.264 153 F CB -0.216 38.929 39.000 0.242 0.000 1.001 153 F HN 0.283 nan 8.300 nan 0.000 0.479 154 E N 0.619 120.953 120.200 0.224 0.000 2.023 154 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 154 E C 2.233 178.839 176.600 0.011 0.000 1.003 154 E CA 2.210 58.678 56.400 0.112 0.000 0.809 154 E CB -0.484 29.290 29.700 0.122 0.000 0.755 154 E HN 0.486 nan 8.360 nan 0.000 0.449 155 I N -0.141 120.437 120.570 0.015 0.000 2.226 155 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 155 I C 2.426 178.513 176.117 -0.050 0.000 1.100 155 I CA 0.834 62.128 61.300 -0.010 0.000 1.374 155 I CB -0.366 37.635 38.000 0.001 0.000 1.057 155 I HN 0.060 nan 8.210 nan 0.000 0.413 156 S N 0.687 116.340 115.700 -0.079 0.000 2.365 156 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 156 S C 2.011 176.517 174.600 -0.156 0.000 1.039 156 S CA 1.568 59.691 58.200 -0.129 0.000 1.033 156 S CB -0.122 62.982 63.200 -0.160 0.000 0.887 156 S HN 0.355 nan 8.310 nan 0.000 0.447 157 K N 0.532 120.798 120.400 -0.224 0.000 2.097 157 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 157 K C 2.140 178.687 176.600 -0.089 0.000 1.049 157 K CA 1.174 57.345 56.287 -0.192 0.000 0.933 157 K CB -0.093 32.273 32.500 -0.224 0.000 0.717 157 K HN 0.319 nan 8.250 nan 0.000 0.442 158 K N 0.532 120.895 120.400 -0.063 0.000 2.098 158 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 158 K C 1.469 178.057 176.600 -0.019 0.000 1.051 158 K CA 1.117 57.387 56.287 -0.029 0.000 0.957 158 K CB 0.152 32.643 32.500 -0.015 0.000 0.738 158 K HN 0.021 nan 8.250 nan 0.000 0.447 159 E N -0.359 119.826 120.200 -0.025 0.000 2.498 159 E HA 0.206 4.556 4.350 -0.000 0.000 0.203 159 E C -0.324 176.275 176.600 -0.001 0.000 1.013 159 E CA 0.037 56.431 56.400 -0.010 0.000 0.927 159 E CB 0.620 30.313 29.700 -0.011 0.000 1.012 159 E HN 0.097 nan 8.360 nan 0.000 0.482 160 M N 0.563 120.155 119.600 -0.013 0.000 2.530 160 M HA 0.309 4.789 4.480 -0.000 0.000 0.307 160 M C -0.836 175.509 176.300 0.075 0.000 1.161 160 M CA -0.758 54.559 55.300 0.028 0.000 0.903 160 M CB 2.305 34.853 32.600 -0.087 0.000 1.711 160 M HN -0.190 nan 8.290 nan 0.000 0.451 161 Q N 2.197 122.105 119.800 0.180 0.000 2.394 161 Q HA 0.136 4.476 4.340 -0.000 0.000 0.248 161 Q C -1.781 174.304 176.000 0.142 0.000 0.992 161 Q CA -1.128 54.768 55.803 0.155 0.000 0.888 161 Q CB 0.245 29.105 28.738 0.202 0.000 1.257 161 Q HN 0.310 nan 8.270 nan 0.000 0.462 162 P HA -0.195 nan 4.420 nan 0.000 0.217 162 P C 0.765 178.112 177.300 0.078 0.000 1.148 162 P CA 1.498 64.630 63.100 0.054 0.000 0.828 162 P CB 0.123 31.838 31.700 0.025 0.000 0.783 163 T N -5.753 108.878 114.554 0.129 0.000 3.129 163 T HA -0.037 4.313 4.350 -0.000 0.000 0.251 163 T C 0.824 175.601 174.700 0.129 0.000 1.117 163 T CA -0.117 62.065 62.100 0.138 0.000 1.034 163 T CB -0.954 68.010 68.868 0.161 0.000 0.968 163 T HN 0.101 nan 8.240 nan 0.000 0.526 164 H N 2.967 122.054 119.070 0.028 0.000 2.964 164 H HA 0.151 4.707 4.556 -0.000 0.000 0.328 164 H C -1.835 173.336 175.328 -0.262 0.000 1.030 164 H CA -1.841 54.021 56.048 -0.309 0.000 1.445 164 H CB 1.583 31.279 29.762 -0.111 0.000 1.449 164 H HN 0.019 nan 8.280 nan 0.000 0.581 165 P HA -0.148 nan 4.420 nan 0.000 0.217 165 P C 1.501 178.864 177.300 0.104 0.000 1.148 165 P CA 1.363 64.441 63.100 -0.036 0.000 0.828 165 P CB 0.269 31.891 31.700 -0.130 0.000 0.783 166 I N -1.442 119.275 120.570 0.244 0.000 2.406 166 I HA -0.122 4.047 4.170 -0.000 0.000 0.249 166 I C 2.676 178.794 176.117 0.001 0.000 1.122 166 I CA 0.868 62.211 61.300 0.071 0.000 1.431 166 I CB -0.361 37.635 38.000 -0.006 0.000 1.087 166 I HN -0.137 nan 8.210 nan 0.000 0.424 167 R N 1.046 121.537 120.500 -0.016 0.000 2.066 167 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 167 R C 2.314 178.649 176.300 0.058 0.000 1.131 167 R CA 1.403 57.499 56.100 -0.008 0.000 0.955 167 R CB -0.089 30.204 30.300 -0.011 0.000 0.851 167 R HN 0.143 nan 8.270 nan 0.000 0.432 168 L N 0.468 121.732 121.223 0.069 0.000 2.046 168 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 168 L C 2.407 179.329 176.870 0.087 0.000 1.077 168 L CA 2.183 57.072 54.840 0.083 0.000 0.747 168 L CB -1.313 40.782 42.059 0.059 0.000 0.896 168 L HN 0.427 nan 8.230 nan 0.000 0.432 169 G N -0.784 108.053 108.800 0.062 0.000 2.440 169 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 169 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 169 G C 1.669 176.604 174.900 0.058 0.000 1.154 169 G CA 0.991 46.119 45.100 0.048 0.000 0.767 169 G HN 0.375 nan 8.290 nan 0.000 0.552 170 L N 1.315 122.578 121.223 0.067 0.000 2.083 170 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 170 L C 3.042 180.016 176.870 0.173 0.000 1.083 170 L CA 2.110 57.004 54.840 0.090 0.000 0.752 170 L CB -0.688 41.441 42.059 0.117 0.000 0.899 170 L HN 0.232 nan 8.230 nan 0.000 0.433 171 A N -0.462 122.497 122.820 0.231 0.000 1.883 171 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 171 A C 2.240 179.949 177.584 0.208 0.000 1.186 171 A CA 2.088 54.296 52.037 0.285 0.000 0.624 171 A CB -1.098 18.055 19.000 0.254 0.000 0.822 171 A HN 0.483 nan 8.150 nan 0.000 0.444 172 L N 0.497 121.811 121.223 0.153 0.000 1.955 172 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 172 L C 1.937 178.893 176.870 0.143 0.000 1.072 172 L CA 2.601 57.521 54.840 0.133 0.000 0.755 172 L CB -0.991 41.124 42.059 0.093 0.000 0.888 172 L HN 0.386 nan 8.230 nan 0.000 0.432 173 N N -0.992 117.762 118.700 0.089 0.000 2.149 173 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 173 N C 1.739 177.208 175.510 -0.069 0.000 1.019 173 N CA 1.358 54.434 53.050 0.044 0.000 0.857 173 N CB -0.608 37.893 38.487 0.023 0.000 0.997 173 N HN 0.332 nan 8.380 nan 0.000 0.426 174 F N 1.767 121.472 119.950 -0.408 0.000 2.186 174 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 174 F C 2.413 178.217 175.800 0.007 0.000 1.090 174 F CA 0.961 58.651 58.000 -0.518 0.000 1.307 174 F CB -0.838 37.918 39.000 -0.407 0.000 1.019 174 F HN 0.071 nan 8.300 nan 0.000 0.489 175 S N -0.745 115.078 115.700 0.205 0.000 2.387 175 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 175 S C 2.170 176.935 174.600 0.276 0.000 1.026 175 S CA 1.213 59.558 58.200 0.241 0.000 0.972 175 S CB -1.106 62.268 63.200 0.290 0.000 0.814 175 S HN 0.116 nan 8.310 nan 0.000 0.477 176 V N 1.410 121.514 119.914 0.317 0.000 2.427 176 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 176 V C 2.098 178.316 176.094 0.207 0.000 1.051 176 V CA 1.884 64.367 62.300 0.305 0.000 1.048 176 V CB -1.085 30.931 31.823 0.321 0.000 0.666 176 V HN 0.568 nan 8.190 nan 0.000 0.456 177 F N 0.332 120.319 119.950 0.061 0.000 2.095 177 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 177 F C 2.206 177.959 175.800 -0.077 0.000 1.104 177 F CA 1.771 59.780 58.000 0.016 0.000 1.232 177 F CB -0.505 38.520 39.000 0.041 0.000 0.987 177 F HN 0.178 nan 8.300 nan 0.000 0.475 178 Y N -1.222 119.000 120.300 -0.130 0.000 2.181 178 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 178 Y C 2.418 178.123 175.900 -0.325 0.000 1.146 178 Y CA 2.115 60.038 58.100 -0.295 0.000 1.164 178 Y CB -1.287 37.035 38.460 -0.229 0.000 0.982 178 Y HN 0.224 nan 8.280 nan 0.000 0.515 179 Y N 1.044 121.192 120.300 -0.252 0.000 2.089 179 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 179 Y C 2.424 178.119 175.900 -0.342 0.000 1.139 179 Y CA 2.237 60.062 58.100 -0.459 0.000 1.123 179 Y CB -0.207 37.693 38.460 -0.933 0.000 0.980 179 Y HN 0.357 nan 8.280 nan 0.000 0.493 180 E N -1.622 118.493 120.200 -0.141 0.000 2.389 180 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 180 E C 1.618 178.110 176.600 -0.181 0.000 0.978 180 E CA 0.595 56.913 56.400 -0.137 0.000 0.912 180 E CB -0.099 29.631 29.700 0.050 0.000 0.907 180 E HN 0.338 nan 8.360 nan 0.000 0.494 181 I N 0.454 120.860 120.570 -0.273 0.000 2.703 181 I HA -0.000 4.170 4.170 -0.000 0.000 0.259 181 I C 1.754 177.612 176.117 -0.432 0.000 1.151 181 I CA 0.542 61.636 61.300 -0.343 0.000 1.470 181 I CB -0.195 37.527 38.000 -0.464 0.000 1.112 181 I HN 0.192 nan 8.210 nan 0.000 0.437 182 L N 0.623 121.526 121.223 -0.534 0.000 2.638 182 L HA 0.256 4.596 4.340 -0.000 0.000 0.232 182 L C 0.156 176.865 176.870 -0.268 0.000 1.099 182 L CA 0.341 54.944 54.840 -0.396 0.000 0.883 182 L CB -0.401 41.397 42.059 -0.436 0.000 1.136 182 L HN 0.240 nan 8.230 nan 0.000 0.492 183 N N 0.078 118.588 118.700 -0.317 0.000 2.708 183 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 183 N C -0.402 174.933 175.510 -0.291 0.000 1.046 183 N CA 0.947 53.793 53.050 -0.340 0.000 0.715 183 N CB -1.877 36.461 38.487 -0.249 0.000 0.895 183 N HN 0.240 nan 8.380 nan 0.000 0.545 184 S N -0.632 114.896 115.700 -0.288 0.000 2.158 184 S HA 0.317 4.787 4.470 -0.000 0.000 0.160 184 S C -1.660 172.809 174.600 -0.220 0.000 1.693 184 S CA -0.880 57.203 58.200 -0.195 0.000 1.251 184 S CB 2.280 65.434 63.200 -0.077 0.000 1.153 184 S HN 0.029 nan 8.310 nan 0.000 0.439 185 P HA -0.229 nan 4.420 nan 0.000 0.215 185 P C 1.919 179.199 177.300 -0.034 0.000 1.157 185 P CA 1.267 64.282 63.100 -0.142 0.000 0.874 185 P CB 0.158 31.783 31.700 -0.126 0.000 0.790 186 E N 0.464 120.624 120.200 -0.067 0.000 2.058 186 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 186 E C 1.870 178.409 176.600 -0.102 0.000 0.997 186 E CA 1.586 57.952 56.400 -0.056 0.000 0.801 186 E CB -1.286 28.376 29.700 -0.064 0.000 0.746 186 E HN 0.119 nan 8.360 nan 0.000 0.450 187 K N 1.006 121.291 120.400 -0.192 0.000 2.097 187 K HA 0.058 4.377 4.320 -0.000 0.000 0.205 187 K C 2.151 178.540 176.600 -0.351 0.000 1.050 187 K CA 1.235 57.308 56.287 -0.357 0.000 0.938 187 K CB -0.402 31.747 32.500 -0.586 0.000 0.718 187 K HN 0.211 nan 8.250 nan 0.000 0.442 188 A N 0.663 123.366 122.820 -0.196 0.000 1.883 188 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 188 A C 2.648 180.294 177.584 0.103 0.000 1.186 188 A CA 1.870 53.884 52.037 -0.037 0.000 0.624 188 A CB -1.027 17.942 19.000 -0.052 0.000 0.822 188 A HN 0.469 nan 8.150 nan 0.000 0.444 189 C N -0.799 118.576 119.300 0.125 0.000 2.440 189 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 189 C C 3.264 178.304 174.990 0.084 0.000 1.295 189 C CA 1.098 60.231 59.018 0.191 0.000 1.738 189 C CB -1.234 26.610 27.740 0.172 0.000 1.987 189 C HN 0.624 nan 8.230 nan 0.000 0.492 190 S N 0.837 116.538 115.700 0.002 0.000 2.348 190 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 190 S C 1.889 176.492 174.600 0.005 0.000 1.033 190 S CA 1.025 59.215 58.200 -0.017 0.000 1.010 190 S CB -0.495 62.654 63.200 -0.084 0.000 0.891 190 S HN 0.468 nan 8.310 nan 0.000 0.442 191 L N 1.876 123.069 121.223 -0.051 0.000 1.971 191 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 191 L C 2.573 179.513 176.870 0.116 0.000 1.072 191 L CA 2.495 57.329 54.840 -0.009 0.000 0.758 191 L CB -1.737 40.249 42.059 -0.122 0.000 0.889 191 L HN 0.332 nan 8.230 nan 0.000 0.433 192 A N -0.593 122.306 122.820 0.132 0.000 1.877 192 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 192 A C 2.455 180.122 177.584 0.139 0.000 1.186 192 A CA 1.999 54.124 52.037 0.146 0.000 0.620 192 A CB -0.558 18.524 19.000 0.138 0.000 0.822 192 A HN 0.476 nan 8.150 nan 0.000 0.443 193 K N -0.985 119.476 120.400 0.103 0.000 2.026 193 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 193 K C 2.095 178.791 176.600 0.159 0.000 1.048 193 K CA 1.914 58.263 56.287 0.104 0.000 0.929 193 K CB -0.400 32.135 32.500 0.058 0.000 0.713 193 K HN 0.450 nan 8.250 nan 0.000 0.439 194 T N 0.901 115.534 114.554 0.131 0.000 2.652 194 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 194 T C 1.873 176.663 174.700 0.150 0.000 1.039 194 T CA 1.539 63.717 62.100 0.130 0.000 1.153 194 T CB -0.418 68.526 68.868 0.126 0.000 0.863 194 T HN 0.444 nan 8.240 nan 0.000 0.428 195 A N 0.918 123.845 122.820 0.178 0.000 1.883 195 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 195 A C 2.059 179.735 177.584 0.154 0.000 1.186 195 A CA 1.702 53.839 52.037 0.167 0.000 0.624 195 A CB -1.071 18.050 19.000 0.200 0.000 0.822 195 A HN 0.502 nan 8.150 nan 0.000 0.444 196 F N 1.086 121.065 119.950 0.049 0.000 2.102 196 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 196 F C 1.880 177.696 175.800 0.028 0.000 1.105 196 F CA 2.183 60.201 58.000 0.030 0.000 1.239 196 F CB -0.159 38.849 39.000 0.013 0.000 0.991 196 F HN 0.238 nan 8.300 nan 0.000 0.474 197 D N 0.343 120.888 120.400 0.241 0.000 2.117 197 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 197 D C 2.135 178.445 176.300 0.017 0.000 0.987 197 D CA 1.659 55.738 54.000 0.131 0.000 0.829 197 D CB -0.480 40.410 40.800 0.151 0.000 0.961 197 D HN 0.493 nan 8.370 nan 0.000 0.460 198 E N 0.567 120.784 120.200 0.028 0.000 2.110 198 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 198 E C 2.108 178.689 176.600 -0.032 0.000 0.988 198 E CA 0.929 57.334 56.400 0.007 0.000 0.804 198 E CB -0.037 29.678 29.700 0.026 0.000 0.745 198 E HN 0.197 nan 8.360 nan 0.000 0.458 199 A N 1.519 124.297 122.820 -0.070 0.000 1.877 199 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 199 A C 2.157 179.648 177.584 -0.154 0.000 1.186 199 A CA 1.012 52.986 52.037 -0.107 0.000 0.620 199 A CB -0.413 18.493 19.000 -0.158 0.000 0.822 199 A HN 0.114 nan 8.150 nan 0.000 0.443 200 I N 0.041 120.463 120.570 -0.247 0.000 2.226 200 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 200 I C 2.942 179.001 176.117 -0.096 0.000 1.100 200 I CA 1.440 62.610 61.300 -0.216 0.000 1.374 200 I CB -1.575 36.282 38.000 -0.238 0.000 1.057 200 I HN 0.382 nan 8.210 nan 0.000 0.413 201 A N 0.378 123.161 122.820 -0.061 0.000 1.865 201 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 201 A C 2.384 179.951 177.584 -0.028 0.000 1.191 201 A CA 1.972 53.992 52.037 -0.028 0.000 0.623 201 A CB -0.792 18.201 19.000 -0.011 0.000 0.826 201 A HN 0.497 nan 8.150 nan 0.000 0.444 202 E N -0.265 119.918 120.200 -0.029 0.000 2.085 202 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 202 E C 1.941 178.523 176.600 -0.031 0.000 0.994 202 E CA 1.189 57.575 56.400 -0.023 0.000 0.801 202 E CB -0.217 29.477 29.700 -0.011 0.000 0.743 202 E HN 0.631 nan 8.360 nan 0.000 0.453 203 L N 0.885 122.083 121.223 -0.042 0.000 2.131 203 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 203 L C 2.058 178.907 176.870 -0.035 0.000 1.092 203 L CA 0.901 55.716 54.840 -0.042 0.000 0.759 203 L CB -0.244 41.781 42.059 -0.058 0.000 0.903 203 L HN 0.108 nan 8.230 nan 0.000 0.435 204 D N -0.643 119.737 120.400 -0.033 0.000 2.178 204 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 204 D C 2.192 178.481 176.300 -0.018 0.000 0.974 204 D CA 1.739 55.726 54.000 -0.023 0.000 0.841 204 D CB -0.050 40.739 40.800 -0.018 0.000 0.953 204 D HN 0.355 nan 8.370 nan 0.000 0.478 205 T N -1.588 112.954 114.554 -0.020 0.000 3.160 205 T HA 0.005 4.355 4.350 -0.000 0.000 0.257 205 T C 1.468 176.156 174.700 -0.020 0.000 1.147 205 T CA 0.017 62.107 62.100 -0.018 0.000 1.064 205 T CB -0.248 68.609 68.868 -0.017 0.000 0.949 205 T HN 0.268 nan 8.240 nan 0.000 0.526 206 L N 0.726 121.935 121.223 -0.024 0.000 4.625 206 L HA -0.230 4.110 4.340 -0.000 0.000 0.428 206 L C 1.007 177.858 176.870 -0.031 0.000 1.129 206 L CA 0.401 55.225 54.840 -0.026 0.000 0.978 206 L CB -3.226 38.821 42.059 -0.020 0.000 2.043 206 L HN 0.742 nan 8.230 nan 0.000 0.847 207 S N -0.294 115.385 115.700 -0.035 0.000 2.572 207 S HA 0.082 4.552 4.470 -0.000 0.000 0.267 207 S C 1.264 175.830 174.600 -0.057 0.000 1.361 207 S CA 0.029 58.203 58.200 -0.042 0.000 1.009 207 S CB 1.353 64.527 63.200 -0.043 0.000 0.888 207 S HN 0.261 nan 8.310 nan 0.000 0.553 208 E N 1.025 121.187 120.200 -0.062 0.000 2.216 208 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 208 E C 1.534 178.060 176.600 -0.123 0.000 0.988 208 E CA 0.952 57.305 56.400 -0.078 0.000 0.834 208 E CB -0.258 29.403 29.700 -0.065 0.000 0.772 208 E HN 0.795 nan 8.360 nan 0.000 0.479 209 E N 0.480 120.602 120.200 -0.130 0.000 2.502 209 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 209 E C 0.098 176.538 176.600 -0.267 0.000 1.062 209 E CA -0.020 56.259 56.400 -0.202 0.000 0.867 209 E CB 0.211 29.827 29.700 -0.140 0.000 0.888 209 E HN -0.094 nan 8.360 nan 0.000 0.510 210 S N 0.388 115.984 115.700 -0.174 0.000 2.549 210 S HA 0.070 4.539 4.470 -0.000 0.000 0.283 210 S C 0.384 174.880 174.600 -0.173 0.000 1.320 210 S CA -0.333 57.792 58.200 -0.125 0.000 1.058 210 S CB 0.301 63.463 63.200 -0.063 0.000 0.882 210 S HN 0.230 nan 8.310 nan 0.000 0.498 211 Y N 2.662 122.929 120.300 -0.055 0.000 2.130 211 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 211 Y C 1.941 177.806 175.900 -0.059 0.000 1.124 211 Y CA 1.453 59.511 58.100 -0.071 0.000 1.118 211 Y CB 0.025 38.427 38.460 -0.096 0.000 0.994 211 Y HN 0.699 nan 8.280 nan 0.000 0.497 212 K N -0.649 119.822 120.400 0.118 0.000 3.104 212 K HA -0.332 3.988 4.320 -0.000 0.000 0.285 212 K C -0.099 176.535 176.600 0.056 0.000 1.136 212 K CA 1.592 57.912 56.287 0.054 0.000 0.842 212 K CB -2.085 30.427 32.500 0.020 0.000 1.217 212 K HN 0.380 nan 8.250 nan 0.000 0.467 213 D N 0.906 121.356 120.400 0.083 0.000 2.338 213 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 213 D C 1.008 177.307 176.300 -0.002 0.000 0.997 213 D CA 1.233 55.257 54.000 0.041 0.000 0.880 213 D CB 0.179 41.003 40.800 0.040 0.000 0.980 213 D HN 0.525 nan 8.370 nan 0.000 0.509 214 S N -0.597 115.096 115.700 -0.012 0.000 2.618 214 S HA 0.080 4.550 4.470 -0.000 0.000 0.242 214 S C 1.474 176.075 174.600 0.002 0.000 0.972 214 S CA -0.240 57.948 58.200 -0.020 0.000 1.004 214 S CB 0.149 63.322 63.200 -0.046 0.000 0.778 214 S HN -0.079 nan 8.310 nan 0.000 0.459 215 T N 2.773 117.332 114.554 0.009 0.000 2.665 215 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 215 T C 1.603 176.322 174.700 0.031 0.000 1.035 215 T CA 1.614 63.723 62.100 0.015 0.000 1.151 215 T CB -0.493 68.385 68.868 0.017 0.000 0.862 215 T HN 0.408 nan 8.240 nan 0.000 0.438 216 L N 1.232 122.471 121.223 0.027 0.000 2.012 216 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 216 L C 2.172 179.065 176.870 0.038 0.000 1.073 216 L CA 1.555 56.412 54.840 0.030 0.000 0.748 216 L CB -0.716 41.357 42.059 0.023 0.000 0.891 216 L HN 0.294 nan 8.230 nan 0.000 0.431 217 I N -1.193 119.399 120.570 0.037 0.000 2.423 217 I HA -0.325 3.845 4.170 -0.000 0.000 0.254 217 I C 2.332 178.496 176.117 0.079 0.000 1.151 217 I CA 1.370 62.698 61.300 0.047 0.000 1.421 217 I CB -0.342 37.682 38.000 0.041 0.000 1.079 217 I HN 0.357 nan 8.210 nan 0.000 0.431 218 M N -0.713 118.944 119.600 0.095 0.000 2.248 218 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 218 M C 2.332 178.791 176.300 0.263 0.000 1.079 218 M CA 1.156 56.576 55.300 0.200 0.000 1.150 218 M CB -0.285 32.367 32.600 0.087 0.000 1.366 218 M HN 0.147 nan 8.290 nan 0.000 0.433 219 Q N 0.628 120.516 119.800 0.147 0.000 2.124 219 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 219 Q C 2.066 178.072 176.000 0.010 0.000 0.977 219 Q CA 1.460 57.315 55.803 0.086 0.000 0.850 219 Q CB -0.370 28.396 28.738 0.047 0.000 0.901 219 Q HN 0.367 nan 8.270 nan 0.000 0.429 220 L N 0.198 121.428 121.223 0.010 0.000 2.046 220 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 220 L C 2.341 179.158 176.870 -0.087 0.000 1.077 220 L CA 1.349 56.167 54.840 -0.036 0.000 0.747 220 L CB -0.867 41.188 42.059 -0.007 0.000 0.896 220 L HN 0.186 nan 8.230 nan 0.000 0.432 221 L N -0.719 120.490 121.223 -0.024 0.000 2.017 221 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 221 L C 2.799 179.535 176.870 -0.223 0.000 1.073 221 L CA 1.537 56.342 54.840 -0.058 0.000 0.745 221 L CB -0.463 41.671 42.059 0.126 0.000 0.894 221 L HN 0.363 nan 8.230 nan 0.000 0.432 222 R N -0.505 119.840 120.500 -0.259 0.000 2.092 222 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 222 R C 1.553 177.641 176.300 -0.352 0.000 1.119 222 R CA 1.640 57.466 56.100 -0.456 0.000 0.970 222 R CB -0.620 29.340 30.300 -0.566 0.000 0.864 222 R HN 0.206 nan 8.270 nan 0.000 0.440 223 D N 1.040 121.277 120.400 -0.272 0.000 2.104 223 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 223 D C 1.460 177.509 176.300 -0.418 0.000 0.994 223 D CA 1.212 55.052 54.000 -0.268 0.000 0.830 223 D CB -0.379 40.307 40.800 -0.191 0.000 0.959 223 D HN 0.261 nan 8.370 nan 0.000 0.452 224 N N -0.024 118.337 118.700 -0.565 0.000 2.166 224 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 224 N C 1.624 176.370 175.510 -1.273 0.000 1.019 224 N CA 0.315 52.709 53.050 -1.093 0.000 0.856 224 N CB -0.306 37.462 38.487 -1.198 0.000 0.993 224 N HN 0.093 nan 8.380 nan 0.000 0.426 225 L N 1.052 121.842 121.223 -0.723 0.000 2.017 225 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 225 L C 2.108 178.789 176.870 -0.316 0.000 1.073 225 L CA 1.629 56.215 54.840 -0.425 0.000 0.745 225 L CB -1.513 40.359 42.059 -0.312 0.000 0.894 225 L HN 0.160 nan 8.230 nan 0.000 0.432 226 T N -0.201 114.166 114.554 -0.311 0.000 2.699 226 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 226 T C 1.875 176.462 174.700 -0.189 0.000 1.036 226 T CA 1.572 63.547 62.100 -0.208 0.000 1.147 226 T CB -0.374 68.380 68.868 -0.190 0.000 0.862 226 T HN 0.170 nan 8.240 nan 0.000 0.446 227 L N -0.408 120.625 121.223 -0.317 0.000 2.046 227 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 227 L C 0.687 177.526 176.870 -0.052 0.000 1.077 227 L CA 1.244 55.932 54.840 -0.254 0.000 0.747 227 L CB -0.324 41.463 42.059 -0.453 0.000 0.896 227 L HN 0.265 nan 8.230 nan 0.000 0.432 228 W N 0.000 121.200 121.300 -0.167 0.000 2.388 228 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 228 W CA 0.000 57.264 57.345 -0.136 0.000 1.226 228 W CB 0.000 29.299 29.460 -0.269 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535