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_B 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 2.662 123.049 120.400 -0.021 0.000 2.063 3 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 3 K C 0.979 177.568 176.600 -0.018 0.000 1.048 3 K CA 2.025 58.298 56.287 -0.024 0.000 0.928 3 K CB -0.080 32.405 32.500 -0.025 0.000 0.713 3 K HN 0.513 nan 8.250 nan 0.000 0.442 4 N N 0.425 119.117 118.700 -0.014 0.000 2.058 4 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 4 N C 1.645 177.148 175.510 -0.011 0.000 1.037 4 N CA 1.607 54.651 53.050 -0.011 0.000 0.848 4 N CB -0.065 38.416 38.487 -0.009 0.000 1.021 4 N HN 0.288 nan 8.380 nan 0.000 0.422 5 E N 0.370 120.563 120.200 -0.012 0.000 2.114 5 E HA -0.207 4.142 4.350 -0.000 0.000 0.199 5 E C 1.634 178.225 176.600 -0.014 0.000 1.008 5 E CA 0.892 57.284 56.400 -0.013 0.000 0.810 5 E CB -0.085 29.607 29.700 -0.013 0.000 0.739 5 E HN 0.212 nan 8.360 nan 0.000 0.456 6 L N 0.187 121.400 121.223 -0.017 0.000 2.083 6 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 6 L C 2.313 179.174 176.870 -0.015 0.000 1.083 6 L CA 1.219 56.048 54.840 -0.018 0.000 0.752 6 L CB -0.760 41.285 42.059 -0.023 0.000 0.899 6 L HN 0.033 nan 8.230 nan 0.000 0.433 7 V N -1.445 118.462 119.914 -0.012 0.000 2.453 7 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 7 V C 2.525 178.616 176.094 -0.005 0.000 1.048 7 V CA 0.954 63.251 62.300 -0.006 0.000 1.049 7 V CB -0.434 31.387 31.823 -0.004 0.000 0.672 7 V HN 0.353 nan 8.190 nan 0.000 0.457 8 Q N 0.327 120.122 119.800 -0.008 0.000 2.050 8 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 8 Q C 2.271 178.263 176.000 -0.013 0.000 0.980 8 Q CA 1.711 57.508 55.803 -0.009 0.000 0.840 8 Q CB -0.474 28.258 28.738 -0.009 0.000 0.898 8 Q HN 0.595 nan 8.270 nan 0.000 0.424 9 K N -0.483 119.908 120.400 -0.016 0.000 2.148 9 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 9 K C 1.783 178.366 176.600 -0.027 0.000 1.050 9 K CA 0.980 57.253 56.287 -0.023 0.000 0.942 9 K CB -0.038 32.448 32.500 -0.023 0.000 0.724 9 K HN 0.180 nan 8.250 nan 0.000 0.446 10 A N 1.388 124.196 122.820 -0.020 0.000 1.898 10 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 10 A C 1.811 179.387 177.584 -0.013 0.000 1.181 10 A CA 1.394 53.421 52.037 -0.017 0.000 0.620 10 A CB -0.219 18.779 19.000 -0.003 0.000 0.819 10 A HN 0.268 nan 8.150 nan 0.000 0.442 11 K N -0.933 119.463 120.400 -0.007 0.000 2.217 11 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 11 K C 1.741 178.329 176.600 -0.020 0.000 1.051 11 K CA 0.809 57.096 56.287 -0.002 0.000 0.952 11 K CB -0.188 32.314 32.500 0.004 0.000 0.736 11 K HN 0.335 nan 8.250 nan 0.000 0.453 12 L N 0.886 122.091 121.223 -0.029 0.000 2.044 12 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 12 L C 2.176 179.004 176.870 -0.070 0.000 1.075 12 L CA 1.641 56.456 54.840 -0.041 0.000 0.747 12 L CB -0.731 41.307 42.059 -0.035 0.000 0.903 12 L HN 0.108 nan 8.230 nan 0.000 0.435 13 A N -1.149 121.621 122.820 -0.084 0.000 1.972 13 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 13 A C 2.297 179.737 177.584 -0.240 0.000 1.169 13 A CA 1.701 53.655 52.037 -0.138 0.000 0.635 13 A CB -0.642 18.288 19.000 -0.117 0.000 0.810 13 A HN 0.589 nan 8.150 nan 0.000 0.446 14 E N -0.257 119.836 120.200 -0.178 0.000 2.110 14 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 14 E C 2.074 178.553 176.600 -0.202 0.000 0.988 14 E CA 1.375 57.647 56.400 -0.212 0.000 0.804 14 E CB -0.140 29.567 29.700 0.013 0.000 0.745 14 E HN 0.787 nan 8.360 nan 0.000 0.458 15 Q N -0.416 119.317 119.800 -0.111 0.000 2.137 15 Q HA -0.003 4.336 4.340 -0.000 0.000 0.198 15 Q C 1.993 177.933 176.000 -0.099 0.000 0.960 15 Q CA 0.975 56.735 55.803 -0.072 0.000 0.847 15 Q CB 0.068 28.784 28.738 -0.037 0.000 0.915 15 Q HN 0.269 nan 8.270 nan 0.000 0.448 16 A N 0.843 123.585 122.820 -0.130 0.000 2.209 16 A HA -0.111 4.209 4.320 -0.000 0.000 0.212 16 A C 0.327 177.808 177.584 -0.171 0.000 1.158 16 A CA 0.487 52.452 52.037 -0.120 0.000 0.742 16 A CB -0.075 18.862 19.000 -0.105 0.000 0.790 16 A HN 0.406 nan 8.150 nan 0.000 0.472 17 E N -1.631 118.386 120.200 -0.306 0.000 2.868 17 E HA -0.204 4.145 4.350 -0.000 0.000 0.278 17 E C -0.447 175.870 176.600 -0.473 0.000 1.009 17 E CA 0.596 56.719 56.400 -0.461 0.000 0.856 17 E CB -1.353 28.265 29.700 -0.137 0.000 1.428 17 E HN 0.745 nan 8.360 nan 0.000 0.423 18 R N 0.458 120.699 120.500 -0.432 0.000 3.436 18 R HA 0.196 4.536 4.340 -0.000 0.000 0.247 18 R C 0.442 176.594 176.300 -0.246 0.000 1.434 18 R CA -0.276 55.680 56.100 -0.240 0.000 1.543 18 R CB -0.005 30.211 30.300 -0.141 0.000 1.289 18 R HN 0.147 nan 8.270 nan 0.000 0.664 19 Y N 0.427 120.710 120.300 -0.028 0.000 2.315 19 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 19 Y C 1.660 177.508 175.900 -0.087 0.000 1.154 19 Y CA 1.149 59.219 58.100 -0.050 0.000 1.229 19 Y CB -0.007 38.432 38.460 -0.035 0.000 0.980 19 Y HN 0.369 nan 8.280 nan 0.000 0.540 20 D N -0.090 120.336 120.400 0.045 0.000 2.178 20 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 20 D C 1.207 177.478 176.300 -0.048 0.000 0.974 20 D CA 1.328 55.319 54.000 -0.014 0.000 0.841 20 D CB -0.069 40.735 40.800 0.006 0.000 0.953 20 D HN 0.418 nan 8.370 nan 0.000 0.478 21 D N 0.688 121.060 120.400 -0.047 0.000 2.103 21 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 21 D C 2.053 178.317 176.300 -0.061 0.000 0.978 21 D CA 0.360 54.328 54.000 -0.052 0.000 0.829 21 D CB -0.330 40.436 40.800 -0.057 0.000 0.981 21 D HN 0.132 nan 8.370 nan 0.000 0.464 22 M N 0.580 120.141 119.600 -0.064 0.000 2.106 22 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 22 M C 1.932 178.188 176.300 -0.075 0.000 1.068 22 M CA 1.786 57.058 55.300 -0.047 0.000 1.100 22 M CB 0.080 32.677 32.600 -0.006 0.000 1.351 22 M HN 0.017 nan 8.290 nan 0.000 0.404 23 A N 0.081 122.807 122.820 -0.158 0.000 1.898 23 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 23 A C 2.309 179.776 177.584 -0.194 0.000 1.181 23 A CA 1.768 53.584 52.037 -0.368 0.000 0.620 23 A CB -1.157 17.408 19.000 -0.726 0.000 0.819 23 A HN 0.659 nan 8.150 nan 0.000 0.442 24 A N -0.814 121.938 122.820 -0.113 0.000 1.908 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 24 A C 2.317 179.885 177.584 -0.027 0.000 1.181 24 A CA 1.809 53.820 52.037 -0.043 0.000 0.627 24 A CB -1.314 17.666 19.000 -0.032 0.000 0.818 24 A HN 0.611 nan 8.150 nan 0.000 0.445 25 C N -1.130 118.149 119.300 -0.035 0.000 2.432 25 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 25 C C 2.789 177.768 174.990 -0.018 0.000 1.249 25 C CA 1.336 60.338 59.018 -0.026 0.000 1.725 25 C CB -0.998 26.726 27.740 -0.025 0.000 2.028 25 C HN 0.574 nan 8.230 nan 0.000 0.477 26 M N 0.886 120.481 119.600 -0.007 0.000 2.374 26 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 26 M C 2.022 178.342 176.300 0.034 0.000 1.067 26 M CA 1.212 56.525 55.300 0.022 0.000 1.103 26 M CB -1.345 31.292 32.600 0.061 0.000 1.402 26 M HN 0.482 nan 8.290 nan 0.000 0.444 27 K N -0.267 120.163 120.400 0.050 0.000 2.155 27 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 27 K C 1.968 178.543 176.600 -0.042 0.000 1.052 27 K CA 1.245 57.566 56.287 0.057 0.000 0.948 27 K CB 0.252 32.822 32.500 0.117 0.000 0.728 27 K HN 0.140 nan 8.250 nan 0.000 0.448 28 S N 0.304 115.979 115.700 -0.042 0.000 2.371 28 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 28 S C 1.889 176.421 174.600 -0.113 0.000 1.029 28 S CA 1.115 59.273 58.200 -0.070 0.000 0.978 28 S CB -0.082 63.093 63.200 -0.043 0.000 0.833 28 S HN 0.105 nan 8.310 nan 0.000 0.466 29 V N 2.020 121.879 119.914 -0.092 0.000 2.332 29 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 29 V C 2.501 178.486 176.094 -0.181 0.000 1.055 29 V CA 2.148 64.387 62.300 -0.102 0.000 1.038 29 V CB -1.341 30.446 31.823 -0.059 0.000 0.651 29 V HN 0.513 nan 8.190 nan 0.000 0.450 30 T N -0.476 113.947 114.554 -0.218 0.000 2.833 30 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 30 T C 1.602 175.799 174.700 -0.838 0.000 1.054 30 T CA 1.382 63.253 62.100 -0.382 0.000 1.135 30 T CB -0.278 68.422 68.868 -0.281 0.000 0.869 30 T HN 0.593 nan 8.240 nan 0.000 0.466 31 E N 0.881 120.673 120.200 -0.680 0.000 2.516 31 E HA -0.005 4.345 4.350 -0.000 0.000 0.199 31 E C 1.618 177.953 176.600 -0.443 0.000 1.069 31 E CA 0.255 56.190 56.400 -0.776 0.000 0.876 31 E CB 0.006 29.529 29.700 -0.296 0.000 0.843 31 E HN 0.558 nan 8.360 nan 0.000 0.530 32 Q N -0.556 119.043 119.800 -0.334 0.000 2.280 32 Q HA 0.094 4.433 4.340 -0.000 0.000 0.202 32 Q C 1.055 176.992 176.000 -0.106 0.000 0.903 32 Q CA 0.271 55.982 55.803 -0.153 0.000 0.948 32 Q CB 0.709 29.383 28.738 -0.107 0.000 1.058 32 Q HN 0.378 nan 8.270 nan 0.000 0.493 33 G N 0.946 109.641 108.800 -0.175 0.000 2.205 33 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.269 33 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.269 33 G C 0.283 175.212 174.900 0.048 0.000 0.977 33 G CA 0.411 45.558 45.100 0.078 0.000 0.652 33 G HN 0.543 nan 8.290 nan 0.000 0.539 34 A N -0.153 122.650 122.820 -0.028 0.000 2.310 34 A HA 0.687 5.007 4.320 -0.000 0.000 0.299 34 A C 0.409 177.988 177.584 -0.008 0.000 1.147 34 A CA 0.425 52.458 52.037 -0.008 0.000 0.818 34 A CB 0.574 19.564 19.000 -0.018 0.000 1.096 34 A HN 0.817 nan 8.150 nan 0.000 0.495 35 E N 1.608 121.817 120.200 0.015 0.000 2.415 35 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 35 E C -0.881 175.730 176.600 0.019 0.000 0.995 35 E CA -0.393 56.024 56.400 0.027 0.000 0.915 35 E CB 0.240 29.964 29.700 0.041 0.000 0.951 35 E HN 0.428 nan 8.360 nan 0.000 0.449 36 L N 4.049 125.291 121.223 0.032 0.000 2.417 36 L HA 0.121 4.460 4.340 -0.000 0.000 0.268 36 L C 0.374 177.258 176.870 0.022 0.000 1.158 36 L CA 0.340 55.196 54.840 0.027 0.000 0.819 36 L CB 1.102 43.192 42.059 0.052 0.000 1.112 36 L HN 0.721 nan 8.230 nan 0.000 0.458 37 S N 1.782 117.484 115.700 0.003 0.000 2.624 37 S HA 0.200 4.670 4.470 -0.000 0.000 0.263 37 S C 1.053 175.634 174.600 -0.031 0.000 1.287 37 S CA -0.624 57.571 58.200 -0.009 0.000 0.990 37 S CB 0.414 63.610 63.200 -0.007 0.000 0.950 37 S HN 0.572 nan 8.310 nan 0.000 0.561 38 N N 1.169 119.840 118.700 -0.049 0.000 2.149 38 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 38 N C 1.646 177.117 175.510 -0.065 0.000 1.019 38 N CA 1.617 54.613 53.050 -0.091 0.000 0.857 38 N CB -0.579 37.867 38.487 -0.067 0.000 0.997 38 N HN 0.898 nan 8.380 nan 0.000 0.426 39 E N 1.170 121.355 120.200 -0.025 0.000 2.031 39 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 39 E C 1.384 177.988 176.600 0.007 0.000 0.994 39 E CA 1.049 57.448 56.400 -0.003 0.000 0.800 39 E CB 0.037 29.740 29.700 0.005 0.000 0.752 39 E HN 0.380 nan 8.360 nan 0.000 0.447 40 E N 0.193 120.396 120.200 0.005 0.000 2.160 40 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 40 E C 2.234 178.857 176.600 0.037 0.000 0.991 40 E CA 0.907 57.319 56.400 0.019 0.000 0.810 40 E CB -0.123 29.583 29.700 0.010 0.000 0.742 40 E HN 0.172 nan 8.360 nan 0.000 0.466 41 R N 1.183 121.685 120.500 0.004 0.000 2.066 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 41 R C 2.234 178.551 176.300 0.029 0.000 1.131 41 R CA 1.564 57.658 56.100 -0.009 0.000 0.955 41 R CB -0.208 29.951 30.300 -0.235 0.000 0.851 41 R HN 0.162 nan 8.270 nan 0.000 0.432 42 N N 0.280 118.984 118.700 0.007 0.000 2.120 42 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 42 N C 1.732 177.328 175.510 0.144 0.000 1.024 42 N CA 1.077 54.189 53.050 0.103 0.000 0.852 42 N CB 0.032 38.562 38.487 0.071 0.000 1.003 42 N HN 0.141 nan 8.380 nan 0.000 0.424 43 L N 1.278 122.565 121.223 0.106 0.000 2.042 43 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 43 L C 2.471 179.427 176.870 0.144 0.000 1.076 43 L CA 1.052 55.958 54.840 0.110 0.000 0.749 43 L CB -1.111 40.991 42.059 0.072 0.000 0.893 43 L HN 0.283 nan 8.230 nan 0.000 0.432 44 L N -1.700 119.624 121.223 0.168 0.000 2.056 44 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 44 L C 2.685 179.756 176.870 0.335 0.000 1.078 44 L CA 1.865 56.850 54.840 0.241 0.000 0.749 44 L CB -0.704 41.496 42.059 0.235 0.000 0.901 44 L HN 0.277 nan 8.230 nan 0.000 0.433 45 S N -1.420 114.482 115.700 0.336 0.000 2.356 45 S HA -0.152 4.317 4.470 -0.000 0.000 0.223 45 S C 1.936 176.716 174.600 0.300 0.000 1.032 45 S CA 1.541 59.967 58.200 0.377 0.000 1.005 45 S CB -0.351 63.135 63.200 0.476 0.000 0.867 45 S HN 0.310 nan 8.310 nan 0.000 0.449 46 V N 1.983 122.034 119.914 0.227 0.000 2.358 46 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 46 V C 2.774 178.935 176.094 0.112 0.000 1.047 46 V CA 1.628 64.018 62.300 0.150 0.000 1.035 46 V CB -1.262 30.646 31.823 0.143 0.000 0.658 46 V HN 0.592 nan 8.190 nan 0.000 0.452 47 A N -0.837 122.069 122.820 0.144 0.000 1.865 47 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 47 A C 2.079 179.660 177.584 -0.004 0.000 1.191 47 A CA 2.072 54.158 52.037 0.081 0.000 0.623 47 A CB -0.841 18.142 19.000 -0.027 0.000 0.826 47 A HN 0.543 nan 8.150 nan 0.000 0.444 48 Y N -0.391 119.988 120.300 0.132 0.000 2.242 48 Y HA -0.122 4.427 4.550 -0.000 0.000 0.291 48 Y C 2.420 178.449 175.900 0.214 0.000 1.137 48 Y CA 1.840 60.041 58.100 0.168 0.000 1.181 48 Y CB -0.188 38.355 38.460 0.139 0.000 0.989 48 Y HN 0.256 nan 8.280 nan 0.000 0.527 49 K N 0.566 121.163 120.400 0.327 0.000 2.147 49 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 49 K C 1.648 178.245 176.600 -0.005 0.000 1.049 49 K CA 1.419 57.816 56.287 0.184 0.000 0.936 49 K CB -0.264 32.319 32.500 0.138 0.000 0.722 49 K HN 0.240 nan 8.250 nan 0.000 0.446 50 N N -0.426 118.209 118.700 -0.107 0.000 2.173 50 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 50 N C 1.681 177.105 175.510 -0.144 0.000 1.025 50 N CA 1.319 54.183 53.050 -0.310 0.000 0.852 50 N CB -0.020 37.911 38.487 -0.927 0.000 0.998 50 N HN -0.027 nan 8.380 nan 0.000 0.427 51 V N 1.055 120.949 119.914 -0.032 0.000 2.332 51 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 51 V C 2.349 178.473 176.094 0.050 0.000 1.055 51 V CA 1.249 63.569 62.300 0.034 0.000 1.038 51 V CB -0.367 31.468 31.823 0.020 0.000 0.651 51 V HN 0.106 nan 8.190 nan 0.000 0.450 52 V N 0.410 120.373 119.914 0.081 0.000 2.488 52 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 52 V C 2.438 178.462 176.094 -0.115 0.000 1.046 52 V CA 1.932 64.245 62.300 0.021 0.000 1.053 52 V CB -0.327 31.542 31.823 0.076 0.000 0.679 52 V HN 0.559 nan 8.190 nan 0.000 0.458 53 G N -0.474 108.238 108.800 -0.147 0.000 2.442 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 53 G C 1.750 176.594 174.900 -0.094 0.000 1.141 53 G CA 1.102 46.098 45.100 -0.173 0.000 0.763 53 G HN 0.695 nan 8.290 nan 0.000 0.554 54 A N 0.854 123.641 122.820 -0.055 0.000 1.883 54 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 54 A C 2.496 180.080 177.584 0.001 0.000 1.186 54 A CA 2.029 54.058 52.037 -0.013 0.000 0.624 54 A CB -0.362 18.647 19.000 0.014 0.000 0.822 54 A HN 0.274 nan 8.150 nan 0.000 0.444 55 R N -0.345 120.153 120.500 -0.004 0.000 2.092 55 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 55 R C 2.304 178.624 176.300 0.033 0.000 1.119 55 R CA 1.553 57.660 56.100 0.012 0.000 0.970 55 R CB -0.459 29.844 30.300 0.004 0.000 0.864 55 R HN 0.601 nan 8.270 nan 0.000 0.440 56 R N -0.717 119.764 120.500 -0.031 0.000 2.081 56 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 56 R C 2.377 178.735 176.300 0.097 0.000 1.131 56 R CA 1.648 57.735 56.100 -0.021 0.000 0.960 56 R CB -0.474 29.723 30.300 -0.171 0.000 0.856 56 R HN 0.141 nan 8.270 nan 0.000 0.436 57 S N 0.195 115.922 115.700 0.045 0.000 2.356 57 S HA -0.121 4.348 4.470 -0.000 0.000 0.223 57 S C 1.950 176.599 174.600 0.082 0.000 1.032 57 S CA 1.615 59.850 58.200 0.059 0.000 1.005 57 S CB -0.086 63.128 63.200 0.025 0.000 0.867 57 S HN 0.270 nan 8.310 nan 0.000 0.449 58 S N 0.016 115.759 115.700 0.072 0.000 2.383 58 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 58 S C 1.222 175.863 174.600 0.068 0.000 1.030 58 S CA 1.339 59.571 58.200 0.053 0.000 1.002 58 S CB -0.506 62.707 63.200 0.021 0.000 0.829 58 S HN 0.780 nan 8.310 nan 0.000 0.467 59 W N 2.594 123.856 121.300 -0.063 0.000 2.354 59 W HA -0.092 4.567 4.660 -0.000 0.000 0.315 59 W C 2.325 178.827 176.519 -0.028 0.000 1.206 59 W CA 1.223 58.533 57.345 -0.058 0.000 1.290 59 W CB -0.260 29.169 29.460 -0.053 0.000 1.152 59 W HN 0.105 nan 8.180 nan 0.000 0.489 60 R N -0.334 120.307 120.500 0.235 0.000 2.091 60 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 60 R C 2.193 178.440 176.300 -0.089 0.000 1.136 60 R CA 1.805 57.946 56.100 0.069 0.000 0.959 60 R CB -1.355 29.047 30.300 0.170 0.000 0.856 60 R HN 0.270 nan 8.270 nan 0.000 0.437 61 V N 0.404 120.293 119.914 -0.041 0.000 2.307 61 V HA -0.149 3.970 4.120 -0.000 0.000 0.245 61 V C 2.051 178.092 176.094 -0.089 0.000 1.045 61 V CA 1.824 64.097 62.300 -0.045 0.000 1.024 61 V CB -0.012 31.811 31.823 0.001 0.000 0.651 61 V HN 0.251 nan 8.190 nan 0.000 0.449 62 V N -0.190 119.653 119.914 -0.118 0.000 2.759 62 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 62 V C 2.492 178.448 176.094 -0.230 0.000 1.080 62 V CA 2.598 64.828 62.300 -0.117 0.000 1.101 62 V CB -0.124 31.652 31.823 -0.079 0.000 0.698 62 V HN 0.715 nan 8.190 nan 0.000 0.477 63 S N -0.485 114.966 115.700 -0.416 0.000 2.371 63 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 63 S C 2.090 176.534 174.600 -0.261 0.000 1.029 63 S CA 1.581 59.489 58.200 -0.486 0.000 0.978 63 S CB -0.309 62.354 63.200 -0.896 0.000 0.833 63 S HN 0.700 nan 8.310 nan 0.000 0.466 64 S N 1.515 117.097 115.700 -0.196 0.000 2.353 64 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 64 S C 1.826 176.378 174.600 -0.080 0.000 1.035 64 S CA 1.060 59.196 58.200 -0.107 0.000 1.025 64 S CB -0.527 62.632 63.200 -0.069 0.000 0.902 64 S HN 0.435 nan 8.310 nan 0.000 0.440 65 I N 1.310 121.836 120.570 -0.074 0.000 2.151 65 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 65 I C 2.747 178.834 176.117 -0.050 0.000 1.080 65 I CA 1.849 63.120 61.300 -0.047 0.000 1.339 65 I CB -0.451 37.531 38.000 -0.030 0.000 1.039 65 I HN 0.517 nan 8.210 nan 0.000 0.409 66 E N 1.000 121.156 120.200 -0.072 0.000 2.038 66 E HA -0.320 4.030 4.350 -0.000 0.000 0.195 66 E C 2.075 178.643 176.600 -0.055 0.000 1.000 66 E CA 1.883 58.245 56.400 -0.064 0.000 0.803 66 E CB -0.017 29.628 29.700 -0.091 0.000 0.750 66 E HN 0.631 nan 8.360 nan 0.000 0.448 67 Q N 0.221 119.981 119.800 -0.067 0.000 2.436 67 Q HA -0.063 4.276 4.340 -0.000 0.000 0.209 67 Q C 1.488 177.468 176.000 -0.033 0.000 0.965 67 Q CA 1.226 57.001 55.803 -0.047 0.000 0.910 67 Q CB 0.056 28.764 28.738 -0.051 0.000 0.980 67 Q HN 0.006 nan 8.270 nan 0.000 0.491 68 K N -0.191 120.188 120.400 -0.034 0.000 2.374 68 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 68 K C -0.315 176.273 176.600 -0.020 0.000 1.023 68 K CA 0.195 56.468 56.287 -0.024 0.000 1.103 68 K CB 0.724 33.210 32.500 -0.023 0.000 0.848 68 K HN 0.069 nan 8.250 nan 0.000 0.528 69 T N 2.402 116.943 114.554 -0.022 0.000 3.414 69 T HA 0.149 4.499 4.350 -0.000 0.000 0.304 69 T C -0.670 174.021 174.700 -0.014 0.000 1.241 69 T CA -0.132 61.958 62.100 -0.017 0.000 1.076 69 T CB 0.231 69.089 68.868 -0.018 0.000 1.134 69 T HN -0.050 nan 8.240 nan 0.000 0.759 70 E N 1.508 121.700 120.200 -0.012 0.000 2.174 70 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 70 E C 1.105 177.700 176.600 -0.008 0.000 0.992 70 E CA 0.144 56.538 56.400 -0.010 0.000 0.803 70 E CB 1.538 31.232 29.700 -0.009 0.000 1.090 70 E HN 0.698 nan 8.360 nan 0.000 0.396 71 G N 3.438 112.234 108.800 -0.007 0.000 4.024 71 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.206 71 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.206 71 G C 0.391 175.288 174.900 -0.006 0.000 1.608 71 G CA -0.128 44.968 45.100 -0.006 0.000 1.221 71 G HN 0.765 nan 8.290 nan 0.000 0.623 72 A N 1.553 124.369 122.820 -0.007 0.000 2.701 72 A HA 0.432 4.752 4.320 -0.000 0.000 0.290 72 A C 1.253 178.833 177.584 -0.006 0.000 1.534 72 A CA 1.693 53.725 52.037 -0.007 0.000 1.137 72 A CB -0.547 18.448 19.000 -0.008 0.000 1.032 72 A HN 0.639 nan 8.150 nan 0.000 0.580 73 E N 1.409 121.606 120.200 -0.005 0.000 2.070 73 E HA -0.236 4.113 4.350 -0.000 0.000 0.197 73 E C 1.959 178.558 176.600 -0.003 0.000 1.004 73 E CA 1.677 58.075 56.400 -0.003 0.000 0.805 73 E CB 0.019 29.718 29.700 -0.002 0.000 0.744 73 E HN 0.793 nan 8.360 nan 0.000 0.451 74 K N 1.151 121.549 120.400 -0.004 0.000 2.025 74 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 74 K C 1.996 178.592 176.600 -0.006 0.000 1.049 74 K CA 1.155 57.440 56.287 -0.004 0.000 0.933 74 K CB 0.006 32.503 32.500 -0.005 0.000 0.714 74 K HN -0.064 nan 8.250 nan 0.000 0.438 75 K N 0.570 120.965 120.400 -0.009 0.000 2.147 75 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 75 K C 2.248 178.842 176.600 -0.009 0.000 1.049 75 K CA 1.248 57.528 56.287 -0.012 0.000 0.936 75 K CB 0.028 32.520 32.500 -0.013 0.000 0.722 75 K HN 0.279 nan 8.250 nan 0.000 0.446 76 Q N 0.510 120.306 119.800 -0.008 0.000 2.187 76 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 76 Q C 2.074 178.073 176.000 -0.002 0.000 0.957 76 Q CA 1.017 56.815 55.803 -0.008 0.000 0.857 76 Q CB 0.235 28.967 28.738 -0.009 0.000 0.929 76 Q HN 0.300 nan 8.270 nan 0.000 0.453 77 Q N -0.587 119.214 119.800 0.002 0.000 2.230 77 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 77 Q C 1.865 177.876 176.000 0.018 0.000 0.963 77 Q CA 0.675 56.485 55.803 0.010 0.000 0.866 77 Q CB 0.219 28.962 28.738 0.009 0.000 0.931 77 Q HN 0.401 nan 8.270 nan 0.000 0.452 78 M N -0.278 119.329 119.600 0.010 0.000 2.086 78 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 78 M C 2.257 178.584 176.300 0.046 0.000 1.067 78 M CA 1.502 56.809 55.300 0.011 0.000 1.116 78 M CB -1.255 31.335 32.600 -0.018 0.000 1.348 78 M HN 0.233 nan 8.290 nan 0.000 0.407 79 A N -0.133 122.710 122.820 0.037 0.000 1.930 79 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 79 A C 2.387 180.003 177.584 0.052 0.000 1.175 79 A CA 1.608 53.681 52.037 0.060 0.000 0.627 79 A CB -0.702 18.303 19.000 0.009 0.000 0.815 79 A HN 0.457 nan 8.150 nan 0.000 0.443 80 R N 0.059 120.576 120.500 0.029 0.000 2.080 80 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 80 R C 2.004 178.338 176.300 0.057 0.000 1.137 80 R CA 2.037 58.152 56.100 0.025 0.000 0.943 80 R CB -0.337 29.976 30.300 0.022 0.000 0.846 80 R HN 0.704 nan 8.270 nan 0.000 0.431 81 E N -0.790 119.456 120.200 0.076 0.000 2.072 81 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 81 E C 1.878 178.570 176.600 0.153 0.000 0.985 81 E CA 1.203 57.660 56.400 0.097 0.000 0.801 81 E CB -0.293 29.457 29.700 0.083 0.000 0.750 81 E HN 0.351 nan 8.360 nan 0.000 0.452 82 Y N 1.981 122.288 120.300 0.012 0.000 2.181 82 Y HA -0.176 4.373 4.550 -0.000 0.000 0.288 82 Y C 2.338 178.258 175.900 0.033 0.000 1.146 82 Y CA 1.381 59.491 58.100 0.018 0.000 1.164 82 Y CB -0.127 38.334 38.460 0.002 0.000 0.982 82 Y HN -0.156 nan 8.280 nan 0.000 0.515 83 R N 0.772 121.281 120.500 0.015 0.000 2.091 83 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 83 R C 1.951 178.291 176.300 0.067 0.000 1.136 83 R CA 2.064 58.131 56.100 -0.056 0.000 0.959 83 R CB -0.268 29.968 30.300 -0.107 0.000 0.856 83 R HN 0.523 nan 8.270 nan 0.000 0.437 84 E N 0.175 120.423 120.200 0.079 0.000 2.106 84 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 84 E C 2.029 178.671 176.600 0.070 0.000 0.984 84 E CA 0.950 57.407 56.400 0.096 0.000 0.806 84 E CB -0.069 29.680 29.700 0.082 0.000 0.750 84 E HN 0.286 nan 8.360 nan 0.000 0.458 85 K N 1.234 121.663 120.400 0.048 0.000 2.057 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 85 K C 2.034 178.631 176.600 -0.006 0.000 1.049 85 K CA 1.168 57.477 56.287 0.036 0.000 0.931 85 K CB -0.065 32.479 32.500 0.074 0.000 0.714 85 K HN 0.091 nan 8.250 nan 0.000 0.440 86 I N 1.084 121.615 120.570 -0.065 0.000 2.315 86 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 86 I C 2.043 178.191 176.117 0.052 0.000 1.117 86 I CA 1.159 62.434 61.300 -0.043 0.000 1.404 86 I CB -0.174 37.770 38.000 -0.093 0.000 1.071 86 I HN 0.242 nan 8.210 nan 0.000 0.419 87 E N 0.345 120.610 120.200 0.109 0.000 2.110 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 87 E C 2.114 178.730 176.600 0.027 0.000 0.988 87 E CA 1.686 58.129 56.400 0.071 0.000 0.804 87 E CB -0.116 29.660 29.700 0.128 0.000 0.745 87 E HN 0.445 nan 8.360 nan 0.000 0.458 88 T N 0.827 115.403 114.554 0.037 0.000 2.777 88 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 88 T C 1.776 176.491 174.700 0.025 0.000 1.040 88 T CA 1.210 63.328 62.100 0.030 0.000 1.141 88 T CB -0.123 68.766 68.868 0.035 0.000 0.868 88 T HN 0.209 nan 8.240 nan 0.000 0.444 89 E N 0.159 120.375 120.200 0.026 0.000 2.077 89 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 89 E C 2.063 178.683 176.600 0.032 0.000 0.989 89 E CA 0.700 57.117 56.400 0.029 0.000 0.800 89 E CB -0.116 29.598 29.700 0.023 0.000 0.746 89 E HN 0.175 nan 8.360 nan 0.000 0.452 90 L N 0.900 122.133 121.223 0.015 0.000 2.046 90 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 90 L C 2.337 179.215 176.870 0.013 0.000 1.077 90 L CA 1.661 56.502 54.840 0.001 0.000 0.747 90 L CB -0.455 41.566 42.059 -0.063 0.000 0.896 90 L HN -0.038 nan 8.230 nan 0.000 0.432 91 R N -0.224 120.276 120.500 0.000 0.000 2.073 91 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 91 R C 1.956 178.263 176.300 0.011 0.000 1.134 91 R CA 1.684 57.784 56.100 -0.001 0.000 0.952 91 R CB -0.440 29.860 30.300 -0.001 0.000 0.850 91 R HN 0.394 nan 8.270 nan 0.000 0.433 92 D N -0.138 120.276 120.400 0.023 0.000 2.117 92 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 92 D C 1.855 178.182 176.300 0.045 0.000 0.987 92 D CA 1.278 55.295 54.000 0.029 0.000 0.829 92 D CB -0.141 40.681 40.800 0.037 0.000 0.961 92 D HN 0.270 nan 8.370 nan 0.000 0.460 93 I N 0.441 121.060 120.570 0.082 0.000 2.179 93 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 93 I C 2.476 178.651 176.117 0.096 0.000 1.088 93 I CA 0.744 62.133 61.300 0.148 0.000 1.357 93 I CB -0.294 37.829 38.000 0.205 0.000 1.051 93 I HN 0.084 nan 8.210 nan 0.000 0.409 94 C N 0.921 120.284 119.300 0.105 0.000 2.413 94 C HA -0.157 4.302 4.460 -0.000 0.000 0.276 94 C C 2.637 177.562 174.990 -0.110 0.000 1.236 94 C CA 0.931 59.998 59.018 0.082 0.000 1.735 94 C CB -1.464 26.314 27.740 0.064 0.000 2.031 94 C HN 0.553 nan 8.230 nan 0.000 0.474 95 N N 0.965 119.610 118.700 -0.092 0.000 2.205 95 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 95 N C 1.161 176.592 175.510 -0.132 0.000 1.015 95 N CA 1.425 54.403 53.050 -0.120 0.000 0.862 95 N CB -0.573 37.875 38.487 -0.064 0.000 0.986 95 N HN 0.564 nan 8.380 nan 0.000 0.429 96 D N 0.148 120.481 120.400 -0.112 0.000 2.078 96 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 96 D C 2.031 178.171 176.300 -0.267 0.000 0.990 96 D CA 0.972 54.904 54.000 -0.115 0.000 0.827 96 D CB -0.112 40.679 40.800 -0.015 0.000 0.975 96 D HN 0.104 nan 8.370 nan 0.000 0.451 97 V N -0.323 119.284 119.914 -0.512 0.000 2.453 97 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 97 V C 2.003 177.809 176.094 -0.480 0.000 1.048 97 V CA 1.056 62.915 62.300 -0.735 0.000 1.049 97 V CB -0.371 30.657 31.823 -1.325 0.000 0.672 97 V HN 0.108 nan 8.190 nan 0.000 0.457 98 L N 0.933 121.915 121.223 -0.402 0.000 2.131 98 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 98 L C 2.870 179.615 176.870 -0.209 0.000 1.092 98 L CA 2.334 56.984 54.840 -0.317 0.000 0.759 98 L CB -1.287 40.541 42.059 -0.384 0.000 0.903 98 L HN 0.574 nan 8.230 nan 0.000 0.435 99 S N -1.304 114.290 115.700 -0.177 0.000 2.371 99 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 99 S C 1.979 176.522 174.600 -0.095 0.000 1.029 99 S CA 0.574 58.703 58.200 -0.118 0.000 0.978 99 S CB -0.087 63.065 63.200 -0.080 0.000 0.833 99 S HN 0.225 nan 8.310 nan 0.000 0.466 100 L N 1.375 122.553 121.223 -0.076 0.000 2.046 100 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 100 L C 2.243 179.099 176.870 -0.023 0.000 1.077 100 L CA 1.258 56.128 54.840 0.049 0.000 0.747 100 L CB -1.136 40.887 42.059 -0.059 0.000 0.896 100 L HN 0.319 nan 8.230 nan 0.000 0.432 101 L N -0.786 120.348 121.223 -0.147 0.000 1.976 101 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 101 L C 2.543 179.329 176.870 -0.140 0.000 1.071 101 L CA 1.603 56.341 54.840 -0.170 0.000 0.746 101 L CB -0.827 41.136 42.059 -0.160 0.000 0.890 101 L HN 0.217 nan 8.230 nan 0.000 0.432 102 E N -0.661 119.461 120.200 -0.130 0.000 2.153 102 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 102 E C 2.189 178.674 176.600 -0.192 0.000 0.988 102 E CA 1.141 57.464 56.400 -0.128 0.000 0.811 102 E CB 0.030 29.668 29.700 -0.103 0.000 0.746 102 E HN 0.374 nan 8.360 nan 0.000 0.466 103 K N -1.704 118.525 120.400 -0.286 0.000 2.166 103 K HA 0.081 4.400 4.320 -0.000 0.000 0.201 103 K C 1.086 177.255 176.600 -0.718 0.000 1.052 103 K CA 0.819 56.761 56.287 -0.576 0.000 0.969 103 K CB 0.250 32.225 32.500 -0.875 0.000 0.761 103 K HN 0.118 nan 8.250 nan 0.000 0.459 104 F N -0.954 118.920 119.950 -0.127 0.000 2.421 104 F HA 0.081 4.608 4.527 -0.000 0.000 0.270 104 F C 1.612 177.290 175.800 -0.203 0.000 0.894 104 F CA -0.449 57.470 58.000 -0.135 0.000 1.128 104 F CB -0.234 38.692 39.000 -0.123 0.000 1.011 104 F HN -0.247 nan 8.300 nan 0.000 0.788 105 L N 1.876 123.031 121.223 -0.114 0.000 1.955 105 L HA -0.182 4.157 4.340 -0.000 0.000 0.213 105 L C 2.545 179.178 176.870 -0.395 0.000 1.072 105 L CA 2.175 56.695 54.840 -0.535 0.000 0.755 105 L CB -1.565 39.918 42.059 -0.959 0.000 0.888 105 L HN 0.307 nan 8.230 nan 0.000 0.432 106 I N -2.783 117.663 120.570 -0.206 0.000 2.394 106 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 106 I C -0.429 175.684 176.117 -0.006 0.000 1.136 106 I CA 0.822 62.107 61.300 -0.024 0.000 1.425 106 I CB -2.041 35.962 38.000 0.005 0.000 1.079 106 I HN 0.157 nan 8.210 nan 0.000 0.425 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 0.961 178.262 177.300 0.002 0.000 1.150 107 P CA 1.646 64.729 63.100 -0.027 0.000 0.814 107 P CB -0.201 31.462 31.700 -0.062 0.000 0.787 108 N N -0.736 117.971 118.700 0.012 0.000 2.412 108 N HA 0.103 4.843 4.740 -0.000 0.000 0.184 108 N C 0.331 175.883 175.510 0.071 0.000 1.101 108 N CA -0.303 52.770 53.050 0.039 0.000 0.881 108 N CB -0.065 38.448 38.487 0.044 0.000 0.969 108 N HN 0.016 nan 8.380 nan 0.000 0.459 109 A N 1.248 124.129 122.820 0.101 0.000 2.535 109 A HA 0.090 4.410 4.320 -0.000 0.000 0.290 109 A C 1.317 178.953 177.584 0.086 0.000 1.270 109 A CA -0.188 51.939 52.037 0.151 0.000 0.937 109 A CB -0.173 18.961 19.000 0.224 0.000 1.096 109 A HN 0.326 nan 8.150 nan 0.000 0.534 110 S N 2.260 118.001 115.700 0.069 0.000 2.362 110 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 110 S C 0.884 175.506 174.600 0.036 0.000 1.032 110 S CA 0.649 58.875 58.200 0.044 0.000 0.973 110 S CB -0.243 62.978 63.200 0.036 0.000 0.849 110 S HN 0.729 nan 8.310 nan 0.000 0.465 111 Q N 0.025 119.845 119.800 0.034 0.000 2.212 111 Q HA 0.754 5.094 4.340 -0.000 0.000 0.238 111 Q C 1.118 177.129 176.000 0.018 0.000 0.955 111 Q CA 0.230 56.046 55.803 0.022 0.000 0.906 111 Q CB 0.989 29.737 28.738 0.016 0.000 1.215 111 Q HN 0.313 nan 8.270 nan 0.000 0.478 112 A N 0.937 123.760 122.820 0.006 0.000 1.969 112 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 112 A C 1.775 179.341 177.584 -0.029 0.000 1.169 112 A CA 1.700 53.733 52.037 -0.007 0.000 0.635 112 A CB -0.372 18.618 19.000 -0.015 0.000 0.810 112 A HN 0.899 nan 8.150 nan 0.000 0.445 113 E N 0.184 120.359 120.200 -0.042 0.000 2.110 113 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 113 E C 2.000 178.566 176.600 -0.056 0.000 0.988 113 E CA 1.385 57.739 56.400 -0.078 0.000 0.804 113 E CB 0.002 29.678 29.700 -0.041 0.000 0.745 113 E HN 0.655 nan 8.360 nan 0.000 0.458 114 S N 0.640 116.307 115.700 -0.055 0.000 2.377 114 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 114 S C 1.771 176.369 174.600 -0.003 0.000 1.030 114 S CA 0.645 58.779 58.200 -0.111 0.000 0.970 114 S CB -0.093 63.100 63.200 -0.013 0.000 0.830 114 S HN 0.190 nan 8.310 nan 0.000 0.473 115 K N 0.844 121.283 120.400 0.064 0.000 2.063 115 K HA -0.035 4.284 4.320 -0.000 0.000 0.208 115 K C 2.181 178.829 176.600 0.080 0.000 1.048 115 K CA 1.276 57.624 56.287 0.102 0.000 0.928 115 K CB -0.515 32.022 32.500 0.061 0.000 0.713 115 K HN 0.226 nan 8.250 nan 0.000 0.442 116 V N 0.755 120.688 119.914 0.032 0.000 2.453 116 V HA -0.191 3.928 4.120 -0.000 0.000 0.247 116 V C 1.825 177.934 176.094 0.025 0.000 1.048 116 V CA 1.308 63.616 62.300 0.013 0.000 1.049 116 V CB -0.362 31.442 31.823 -0.032 0.000 0.672 116 V HN 0.228 nan 8.190 nan 0.000 0.457 117 F N 0.448 120.307 119.950 -0.152 0.000 2.051 117 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 117 F C 2.135 177.857 175.800 -0.130 0.000 1.122 117 F CA 2.368 60.245 58.000 -0.205 0.000 1.201 117 F CB -0.570 38.185 39.000 -0.409 0.000 0.978 117 F HN 0.308 nan 8.300 nan 0.000 0.472 118 Y N -0.498 119.999 120.300 0.328 0.000 2.352 118 Y HA -0.138 4.411 4.550 -0.000 0.000 0.292 118 Y C 2.164 178.079 175.900 0.025 0.000 1.136 118 Y CA 0.608 58.817 58.100 0.181 0.000 1.227 118 Y CB -0.987 37.561 38.460 0.147 0.000 0.991 118 Y HN 0.094 nan 8.280 nan 0.000 0.545 119 L N 0.341 121.645 121.223 0.134 0.000 2.109 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 119 L C 2.384 179.207 176.870 -0.079 0.000 1.086 119 L CA 1.545 56.392 54.840 0.011 0.000 0.760 119 L CB -0.888 41.170 42.059 -0.002 0.000 0.910 119 L HN 0.141 nan 8.230 nan 0.000 0.437 120 K N -0.694 119.673 120.400 -0.055 0.000 2.057 120 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 120 K C 2.190 178.733 176.600 -0.094 0.000 1.050 120 K CA 1.497 57.760 56.287 -0.041 0.000 0.935 120 K CB -0.147 32.318 32.500 -0.058 0.000 0.715 120 K HN 0.220 nan 8.250 nan 0.000 0.439 121 M N 1.006 120.557 119.600 -0.081 0.000 2.213 121 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 121 M C 2.083 178.402 176.300 0.030 0.000 1.062 121 M CA 1.598 56.908 55.300 0.017 0.000 1.105 121 M CB 0.003 32.660 32.600 0.096 0.000 1.385 121 M HN 0.057 nan 8.290 nan 0.000 0.417 122 K N -0.469 119.896 120.400 -0.057 0.000 2.103 122 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 122 K C 1.851 178.343 176.600 -0.180 0.000 1.052 122 K CA 1.444 57.687 56.287 -0.073 0.000 0.945 122 K CB -0.349 32.128 32.500 -0.038 0.000 0.722 122 K HN 0.478 nan 8.250 nan 0.000 0.443 123 G N 0.946 109.425 108.800 -0.535 0.000 2.408 123 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 123 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 123 G C 0.993 175.345 174.900 -0.914 0.000 1.150 123 G CA 0.872 45.223 45.100 -1.248 0.000 0.776 123 G HN 0.294 nan 8.290 nan 0.000 0.542 124 D N 0.213 120.289 120.400 -0.541 0.000 2.087 124 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 124 D C 2.164 177.771 176.300 -1.155 0.000 0.993 124 D CA 0.991 54.633 54.000 -0.596 0.000 0.828 124 D CB -0.418 40.147 40.800 -0.392 0.000 0.968 124 D HN 0.388 nan 8.370 nan 0.000 0.448 125 Y N -0.625 119.262 120.300 -0.689 0.000 2.274 125 Y HA -0.161 4.388 4.550 -0.000 0.000 0.290 125 Y C 2.225 177.879 175.900 -0.411 0.000 1.145 125 Y CA 0.740 58.518 58.100 -0.537 0.000 1.203 125 Y CB -0.571 37.685 38.460 -0.340 0.000 0.984 125 Y HN 0.102 nan 8.280 nan 0.000 0.533 126 Y N -0.594 119.557 120.300 -0.249 0.000 2.373 126 Y HA -0.137 4.412 4.550 -0.000 0.000 0.293 126 Y C 2.575 178.379 175.900 -0.159 0.000 1.129 126 Y CA 0.993 58.983 58.100 -0.184 0.000 1.226 126 Y CB -0.316 38.008 38.460 -0.226 0.000 1.000 126 Y HN -0.029 nan 8.280 nan 0.000 0.549 127 R N -1.023 119.410 120.500 -0.111 0.000 2.066 127 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 127 R C 1.820 178.156 176.300 0.060 0.000 1.131 127 R CA 1.544 57.658 56.100 0.023 0.000 0.955 127 R CB -0.349 29.971 30.300 0.035 0.000 0.851 127 R HN 0.275 nan 8.270 nan 0.000 0.432 128 Y N 0.268 120.513 120.300 -0.092 0.000 2.181 128 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 128 Y C 2.048 177.850 175.900 -0.163 0.000 1.146 128 Y CA 0.517 58.518 58.100 -0.164 0.000 1.164 128 Y CB -0.826 37.482 38.460 -0.254 0.000 0.982 128 Y HN 0.080 nan 8.280 nan 0.000 0.515 129 L N -0.013 121.231 121.223 0.035 0.000 2.083 129 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 129 L C 2.382 179.244 176.870 -0.014 0.000 1.083 129 L CA 1.775 56.608 54.840 -0.011 0.000 0.752 129 L CB -1.063 40.992 42.059 -0.006 0.000 0.899 129 L HN 0.153 nan 8.230 nan 0.000 0.433 130 A N -1.234 121.604 122.820 0.029 0.000 2.014 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 130 A C 2.108 179.675 177.584 -0.029 0.000 1.163 130 A CA 1.303 53.359 52.037 0.033 0.000 0.652 130 A CB -0.463 18.597 19.000 0.100 0.000 0.808 130 A HN 0.541 nan 8.150 nan 0.000 0.449 131 E N -0.338 119.816 120.200 -0.077 0.000 2.265 131 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 131 E C 1.527 177.886 176.600 -0.402 0.000 0.996 131 E CA 1.469 57.755 56.400 -0.190 0.000 0.832 131 E CB -0.114 29.450 29.700 -0.227 0.000 0.756 131 E HN 0.671 nan 8.360 nan 0.000 0.491 132 V N -3.320 116.360 119.914 -0.390 0.000 3.477 132 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 132 V C 0.644 176.691 176.094 -0.078 0.000 1.433 132 V CA -0.214 61.865 62.300 -0.368 0.000 1.052 132 V CB 0.186 31.683 31.823 -0.544 0.000 0.895 132 V HN 0.052 nan 8.190 nan 0.000 0.438 133 A N 0.830 123.622 122.820 -0.048 0.000 2.407 133 A HA 0.870 5.190 4.320 -0.000 0.000 0.248 133 A C 0.290 177.893 177.584 0.031 0.000 1.082 133 A CA 0.565 52.605 52.037 0.004 0.000 0.785 133 A CB 0.484 19.491 19.000 0.012 0.000 1.020 133 A HN 1.694 nan 8.150 nan 0.000 0.489 134 A N 0.311 123.153 122.820 0.037 0.000 2.606 134 A HA 0.914 5.233 4.320 -0.000 0.000 0.293 134 A C 0.334 177.937 177.584 0.032 0.000 1.082 134 A CA 0.344 52.406 52.037 0.041 0.000 0.685 134 A CB 0.622 19.657 19.000 0.058 0.000 1.284 134 A HN 2.891 nan 8.150 nan 0.000 0.408 135 G N 0.113 108.929 108.800 0.026 0.000 2.482 135 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.214 135 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.214 135 G C 0.255 175.164 174.900 0.015 0.000 1.271 135 G CA 0.529 45.641 45.100 0.021 0.000 0.944 135 G HN 0.880 nan 8.290 nan 0.000 0.568 136 D N 0.044 120.452 120.400 0.013 0.000 2.346 136 D HA 0.022 4.661 4.640 -0.000 0.000 0.206 136 D C 1.631 177.937 176.300 0.010 0.000 1.001 136 D CA 0.702 54.708 54.000 0.009 0.000 0.871 136 D CB -0.030 40.773 40.800 0.006 0.000 0.943 136 D HN 0.365 nan 8.370 nan 0.000 0.518 137 D N 1.098 121.507 120.400 0.015 0.000 2.158 137 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 137 D C 1.883 178.195 176.300 0.021 0.000 0.995 137 D CA 0.805 54.817 54.000 0.019 0.000 0.846 137 D CB 0.037 40.851 40.800 0.024 0.000 0.941 137 D HN 0.283 nan 8.370 nan 0.000 0.456 138 K N 1.133 121.544 120.400 0.019 0.000 2.001 138 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 138 K C 2.073 178.682 176.600 0.014 0.000 1.050 138 K CA 1.328 57.627 56.287 0.020 0.000 0.934 138 K CB 0.057 32.566 32.500 0.015 0.000 0.718 138 K HN -0.184 nan 8.250 nan 0.000 0.443 139 K N 0.175 120.578 120.400 0.006 0.000 2.127 139 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 139 K C 1.996 178.593 176.600 -0.006 0.000 1.047 139 K CA 1.931 58.218 56.287 -0.000 0.000 0.927 139 K CB -0.603 31.895 32.500 -0.004 0.000 0.716 139 K HN 0.427 nan 8.250 nan 0.000 0.450 140 G N 1.034 109.829 108.800 -0.009 0.000 2.394 140 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 140 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 140 G C 1.765 176.632 174.900 -0.055 0.000 1.176 140 G CA 0.596 45.678 45.100 -0.030 0.000 0.786 140 G HN 0.280 nan 8.290 nan 0.000 0.533 141 I N 0.698 121.264 120.570 -0.008 0.000 2.208 141 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 141 I C 2.723 178.829 176.117 -0.019 0.000 1.097 141 I CA 0.642 61.953 61.300 0.019 0.000 1.363 141 I CB -0.277 37.789 38.000 0.109 0.000 1.051 141 I HN 0.011 nan 8.210 nan 0.000 0.413 142 V N 0.589 120.526 119.914 0.039 0.000 2.594 142 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 142 V C 1.953 178.104 176.094 0.095 0.000 1.069 142 V CA 1.737 64.116 62.300 0.132 0.000 1.082 142 V CB -0.711 31.176 31.823 0.106 0.000 0.680 142 V HN 0.401 nan 8.190 nan 0.000 0.469 143 D N -0.644 119.741 120.400 -0.024 0.000 2.123 143 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 143 D C 2.390 178.566 176.300 -0.206 0.000 0.976 143 D CA 0.788 54.748 54.000 -0.065 0.000 0.831 143 D CB -0.207 40.553 40.800 -0.067 0.000 0.974 143 D HN 0.346 nan 8.370 nan 0.000 0.469 144 Q N 0.551 120.134 119.800 -0.363 0.000 2.077 144 Q HA -0.146 4.193 4.340 -0.000 0.000 0.206 144 Q C 2.204 177.781 176.000 -0.705 0.000 0.989 144 Q CA 1.017 56.405 55.803 -0.692 0.000 0.853 144 Q CB -0.560 27.387 28.738 -1.319 0.000 0.907 144 Q HN 0.161 nan 8.270 nan 0.000 0.418 145 S N 0.424 115.784 115.700 -0.566 0.000 2.343 145 S HA -0.231 4.239 4.470 -0.000 0.000 0.219 145 S C 1.967 176.100 174.600 -0.777 0.000 1.033 145 S CA 1.750 59.584 58.200 -0.609 0.000 1.014 145 S CB -0.133 62.830 63.200 -0.394 0.000 0.915 145 S HN 0.425 nan 8.310 nan 0.000 0.435 146 Q N 0.108 119.552 119.800 -0.593 0.000 2.152 146 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 146 Q C 2.239 178.101 176.000 -0.231 0.000 0.985 146 Q CA 1.882 57.455 55.803 -0.384 0.000 0.863 146 Q CB -0.169 28.590 28.738 0.036 0.000 0.904 146 Q HN 0.679 nan 8.270 nan 0.000 0.422 147 Q N -0.845 118.817 119.800 -0.229 0.000 2.172 147 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 147 Q C 1.989 177.867 176.000 -0.203 0.000 0.964 147 Q CA 1.033 56.738 55.803 -0.162 0.000 0.855 147 Q CB -0.019 28.629 28.738 -0.149 0.000 0.918 147 Q HN 0.463 nan 8.270 nan 0.000 0.444 148 A N 0.086 122.715 122.820 -0.320 0.000 1.897 148 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 148 A C 1.634 179.027 177.584 -0.317 0.000 1.181 148 A CA 0.940 52.799 52.037 -0.297 0.000 0.620 148 A CB -0.628 18.162 19.000 -0.349 0.000 0.821 148 A HN 0.290 nan 8.150 nan 0.000 0.443 149 Y N -0.130 119.837 120.300 -0.556 0.000 2.145 149 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 149 Y C 2.701 178.097 175.900 -0.839 0.000 1.145 149 Y CA 1.700 59.223 58.100 -0.961 0.000 1.148 149 Y CB -0.875 36.492 38.460 -1.821 0.000 0.981 149 Y HN 0.437 nan 8.280 nan 0.000 0.507 150 Q N 0.512 120.111 119.800 -0.335 0.000 2.084 150 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 150 Q C 2.219 178.287 176.000 0.113 0.000 0.978 150 Q CA 2.073 57.911 55.803 0.059 0.000 0.844 150 Q CB -0.327 28.507 28.738 0.159 0.000 0.898 150 Q HN 0.578 nan 8.270 nan 0.000 0.426 151 E N -1.126 119.083 120.200 0.015 0.000 2.077 151 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 151 E C 1.712 178.341 176.600 0.048 0.000 0.989 151 E CA 0.959 57.378 56.400 0.033 0.000 0.800 151 E CB -0.205 29.489 29.700 -0.009 0.000 0.746 151 E HN 0.449 nan 8.360 nan 0.000 0.452 152 A N 0.478 123.311 122.820 0.023 0.000 1.902 152 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 152 A C 1.964 179.606 177.584 0.097 0.000 1.181 152 A CA 1.118 53.176 52.037 0.035 0.000 0.623 152 A CB -0.830 18.176 19.000 0.009 0.000 0.818 152 A HN 0.476 nan 8.150 nan 0.000 0.443 153 F N 0.675 120.622 119.950 -0.006 0.000 2.134 153 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 153 F C 2.186 178.029 175.800 0.072 0.000 1.097 153 F CA 2.151 60.201 58.000 0.083 0.000 1.264 153 F CB -0.270 38.871 39.000 0.235 0.000 1.001 153 F HN 0.288 nan 8.300 nan 0.000 0.479 154 E N 0.612 120.935 120.200 0.204 0.000 2.033 154 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 154 E C 2.240 178.836 176.600 -0.006 0.000 1.011 154 E CA 2.268 58.725 56.400 0.095 0.000 0.815 154 E CB -0.519 29.247 29.700 0.111 0.000 0.755 154 E HN 0.492 nan 8.360 nan 0.000 0.451 155 I N -0.113 120.458 120.570 0.001 0.000 2.208 155 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 155 I C 2.444 178.522 176.117 -0.065 0.000 1.097 155 I CA 0.899 62.185 61.300 -0.023 0.000 1.363 155 I CB -0.387 37.607 38.000 -0.010 0.000 1.051 155 I HN 0.066 nan 8.210 nan 0.000 0.413 156 S N 0.665 116.308 115.700 -0.096 0.000 2.359 156 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 156 S C 2.008 176.503 174.600 -0.176 0.000 1.039 156 S CA 1.569 59.680 58.200 -0.148 0.000 1.042 156 S CB -0.124 62.970 63.200 -0.177 0.000 0.915 156 S HN 0.354 nan 8.310 nan 0.000 0.439 157 K N 0.535 120.789 120.400 -0.244 0.000 2.103 157 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 157 K C 2.141 178.679 176.600 -0.103 0.000 1.048 157 K CA 1.221 57.382 56.287 -0.210 0.000 0.930 157 K CB -0.104 32.251 32.500 -0.243 0.000 0.716 157 K HN 0.315 nan 8.250 nan 0.000 0.444 158 K N 0.530 120.885 120.400 -0.075 0.000 2.076 158 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 158 K C 1.530 178.113 176.600 -0.028 0.000 1.051 158 K CA 1.129 57.393 56.287 -0.039 0.000 0.949 158 K CB 0.153 32.639 32.500 -0.023 0.000 0.726 158 K HN 0.025 nan 8.250 nan 0.000 0.443 159 E N -0.402 119.776 120.200 -0.036 0.000 2.498 159 E HA 0.200 4.550 4.350 -0.000 0.000 0.203 159 E C -0.265 176.326 176.600 -0.015 0.000 1.013 159 E CA 0.061 56.449 56.400 -0.020 0.000 0.927 159 E CB 0.611 30.299 29.700 -0.020 0.000 1.012 159 E HN 0.099 nan 8.360 nan 0.000 0.482 160 M N 0.568 120.146 119.600 -0.037 0.000 2.535 160 M HA 0.310 4.790 4.480 -0.000 0.000 0.314 160 M C -0.806 175.513 176.300 0.032 0.000 1.153 160 M CA -0.760 54.533 55.300 -0.012 0.000 0.924 160 M CB 2.261 34.776 32.600 -0.141 0.000 1.710 160 M HN -0.196 nan 8.290 nan 0.000 0.451 161 Q N 2.134 122.008 119.800 0.123 0.000 2.373 161 Q HA 0.126 4.466 4.340 -0.000 0.000 0.255 161 Q C -1.777 174.266 176.000 0.071 0.000 0.980 161 Q CA -1.141 54.730 55.803 0.114 0.000 0.882 161 Q CB 0.246 29.107 28.738 0.205 0.000 1.249 161 Q HN 0.308 nan 8.270 nan 0.000 0.438 162 P HA -0.209 nan 4.420 nan 0.000 0.217 162 P C 0.797 178.105 177.300 0.012 0.000 1.148 162 P CA 1.545 64.652 63.100 0.012 0.000 0.828 162 P CB 0.107 31.809 31.700 0.004 0.000 0.783 163 T N -5.767 108.809 114.554 0.037 0.000 3.129 163 T HA -0.045 4.305 4.350 -0.000 0.000 0.251 163 T C 0.833 175.452 174.700 -0.134 0.000 1.117 163 T CA -0.101 62.007 62.100 0.014 0.000 1.034 163 T CB -0.965 67.960 68.868 0.094 0.000 0.968 163 T HN 0.105 nan 8.240 nan 0.000 0.526 164 H N 3.012 121.894 119.070 -0.314 0.000 3.004 164 H HA 0.154 4.709 4.556 -0.000 0.000 0.316 164 H C -1.839 173.242 175.328 -0.412 0.000 1.014 164 H CA -1.905 53.729 56.048 -0.690 0.000 1.454 164 H CB 1.550 31.067 29.762 -0.408 0.000 1.472 164 H HN 0.017 nan 8.280 nan 0.000 0.571 165 P HA -0.156 nan 4.420 nan 0.000 0.217 165 P C 1.481 178.841 177.300 0.100 0.000 1.148 165 P CA 1.394 64.476 63.100 -0.029 0.000 0.828 165 P CB 0.261 31.923 31.700 -0.064 0.000 0.783 166 I N -1.553 119.155 120.570 0.230 0.000 2.480 166 I HA -0.108 4.061 4.170 -0.000 0.000 0.251 166 I C 2.674 178.774 176.117 -0.028 0.000 1.124 166 I CA 0.780 62.111 61.300 0.052 0.000 1.444 166 I CB -0.324 37.665 38.000 -0.019 0.000 1.098 166 I HN -0.147 nan 8.210 nan 0.000 0.428 167 R N 1.018 121.479 120.500 -0.064 0.000 2.066 167 R HA -0.168 4.171 4.340 -0.000 0.000 0.232 167 R C 2.301 178.618 176.300 0.027 0.000 1.131 167 R CA 1.425 57.495 56.100 -0.050 0.000 0.955 167 R CB -0.090 30.168 30.300 -0.071 0.000 0.851 167 R HN 0.149 nan 8.270 nan 0.000 0.432 168 L N 0.412 121.655 121.223 0.034 0.000 2.046 168 L HA -0.011 4.328 4.340 -0.000 0.000 0.208 168 L C 2.381 179.295 176.870 0.073 0.000 1.077 168 L CA 2.160 57.035 54.840 0.059 0.000 0.747 168 L CB -1.256 40.824 42.059 0.035 0.000 0.896 168 L HN 0.417 nan 8.230 nan 0.000 0.432 169 G N -0.866 107.965 108.800 0.051 0.000 2.418 169 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 169 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 169 G C 1.660 176.593 174.900 0.054 0.000 1.158 169 G CA 0.907 46.033 45.100 0.044 0.000 0.771 169 G HN 0.371 nan 8.290 nan 0.000 0.545 170 L N 1.383 122.641 121.223 0.059 0.000 2.083 170 L HA 0.131 4.470 4.340 -0.000 0.000 0.209 170 L C 3.035 180.005 176.870 0.166 0.000 1.083 170 L CA 2.136 57.028 54.840 0.086 0.000 0.752 170 L CB -0.688 41.437 42.059 0.110 0.000 0.899 170 L HN 0.233 nan 8.230 nan 0.000 0.433 171 A N -0.464 122.487 122.820 0.217 0.000 1.883 171 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 171 A C 2.247 179.948 177.584 0.194 0.000 1.186 171 A CA 2.131 54.329 52.037 0.269 0.000 0.624 171 A CB -1.113 18.027 19.000 0.235 0.000 0.822 171 A HN 0.489 nan 8.150 nan 0.000 0.444 172 L N 0.449 121.756 121.223 0.141 0.000 1.970 172 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 172 L C 1.946 178.897 176.870 0.134 0.000 1.071 172 L CA 2.594 57.507 54.840 0.122 0.000 0.751 172 L CB -0.982 41.127 42.059 0.084 0.000 0.889 172 L HN 0.386 nan 8.230 nan 0.000 0.432 173 N N -0.970 117.780 118.700 0.083 0.000 2.104 173 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 173 N C 1.744 177.208 175.510 -0.077 0.000 1.024 173 N CA 1.388 54.462 53.050 0.039 0.000 0.853 173 N CB -0.628 37.873 38.487 0.025 0.000 1.008 173 N HN 0.330 nan 8.380 nan 0.000 0.424 174 F N 1.802 121.499 119.950 -0.421 0.000 2.186 174 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 174 F C 2.424 178.228 175.800 0.006 0.000 1.090 174 F CA 1.027 58.705 58.000 -0.536 0.000 1.307 174 F CB -0.860 37.892 39.000 -0.414 0.000 1.019 174 F HN 0.079 nan 8.300 nan 0.000 0.489 175 S N -0.817 115.004 115.700 0.202 0.000 2.406 175 S HA -0.098 4.371 4.470 -0.000 0.000 0.228 175 S C 2.152 176.921 174.600 0.283 0.000 1.020 175 S CA 1.193 59.535 58.200 0.238 0.000 0.965 175 S CB -1.063 62.305 63.200 0.280 0.000 0.798 175 S HN 0.116 nan 8.310 nan 0.000 0.488 176 V N 1.291 121.395 119.914 0.317 0.000 2.427 176 V HA -0.051 4.068 4.120 -0.000 0.000 0.248 176 V C 2.083 178.304 176.094 0.211 0.000 1.051 176 V CA 1.814 64.300 62.300 0.311 0.000 1.048 176 V CB -1.046 30.969 31.823 0.319 0.000 0.666 176 V HN 0.577 nan 8.190 nan 0.000 0.456 177 F N 0.322 120.308 119.950 0.060 0.000 2.095 177 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 177 F C 2.191 177.941 175.800 -0.083 0.000 1.104 177 F CA 1.774 59.782 58.000 0.012 0.000 1.232 177 F CB -0.471 38.545 39.000 0.028 0.000 0.987 177 F HN 0.182 nan 8.300 nan 0.000 0.475 178 Y N -1.336 118.887 120.300 -0.128 0.000 2.200 178 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 178 Y C 2.396 178.103 175.900 -0.322 0.000 1.137 178 Y CA 2.096 60.022 58.100 -0.290 0.000 1.163 178 Y CB -1.227 37.097 38.460 -0.227 0.000 0.988 178 Y HN 0.218 nan 8.280 nan 0.000 0.518 179 Y N 1.047 121.197 120.300 -0.249 0.000 2.133 179 Y HA -0.245 4.305 4.550 -0.000 0.000 0.287 179 Y C 2.385 178.081 175.900 -0.339 0.000 1.134 179 Y CA 2.196 60.025 58.100 -0.453 0.000 1.133 179 Y CB -0.158 37.754 38.460 -0.913 0.000 0.987 179 Y HN 0.350 nan 8.280 nan 0.000 0.502 180 E N -1.682 118.439 120.200 -0.132 0.000 2.389 180 E HA 0.003 4.352 4.350 -0.000 0.000 0.199 180 E C 1.571 178.066 176.600 -0.176 0.000 0.978 180 E CA 0.543 56.868 56.400 -0.126 0.000 0.912 180 E CB -0.080 29.656 29.700 0.060 0.000 0.907 180 E HN 0.329 nan 8.360 nan 0.000 0.494 181 I N 0.442 120.848 120.570 -0.273 0.000 2.867 181 I HA 0.011 4.180 4.170 -0.000 0.000 0.265 181 I C 1.722 177.578 176.117 -0.434 0.000 1.162 181 I CA 0.524 61.616 61.300 -0.346 0.000 1.471 181 I CB -0.176 37.538 38.000 -0.476 0.000 1.123 181 I HN 0.189 nan 8.210 nan 0.000 0.440 182 L N 0.600 121.502 121.223 -0.534 0.000 2.638 182 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 182 L C 0.121 176.829 176.870 -0.272 0.000 1.099 182 L CA 0.325 54.926 54.840 -0.399 0.000 0.883 182 L CB -0.391 41.404 42.059 -0.440 0.000 1.136 182 L HN 0.237 nan 8.230 nan 0.000 0.492 183 N N 0.122 118.631 118.700 -0.318 0.000 2.708 183 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 183 N C -0.392 174.942 175.510 -0.293 0.000 1.046 183 N CA 0.935 53.780 53.050 -0.341 0.000 0.715 183 N CB -1.844 36.493 38.487 -0.250 0.000 0.895 183 N HN 0.227 nan 8.380 nan 0.000 0.545 184 S N -0.596 114.927 115.700 -0.295 0.000 2.112 184 S HA 0.309 4.779 4.470 -0.000 0.000 0.151 184 S C -1.655 172.809 174.600 -0.227 0.000 1.723 184 S CA -0.847 57.234 58.200 -0.198 0.000 1.263 184 S CB 2.256 65.415 63.200 -0.068 0.000 1.194 184 S HN 0.036 nan 8.310 nan 0.000 0.419 185 P HA -0.235 nan 4.420 nan 0.000 0.214 185 P C 1.914 179.187 177.300 -0.045 0.000 1.163 185 P CA 1.308 64.308 63.100 -0.168 0.000 0.889 185 P CB 0.157 31.767 31.700 -0.151 0.000 0.790 186 E N 0.412 120.568 120.200 -0.074 0.000 2.058 186 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 186 E C 1.874 178.412 176.600 -0.103 0.000 0.997 186 E CA 1.583 57.948 56.400 -0.059 0.000 0.801 186 E CB -1.288 28.372 29.700 -0.066 0.000 0.746 186 E HN 0.122 nan 8.360 nan 0.000 0.450 187 K N 1.011 121.297 120.400 -0.189 0.000 2.097 187 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 187 K C 2.153 178.539 176.600 -0.356 0.000 1.050 187 K CA 1.233 57.310 56.287 -0.350 0.000 0.938 187 K CB -0.399 31.765 32.500 -0.560 0.000 0.718 187 K HN 0.208 nan 8.250 nan 0.000 0.442 188 A N 0.716 123.414 122.820 -0.203 0.000 1.883 188 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 188 A C 2.652 180.291 177.584 0.092 0.000 1.186 188 A CA 1.892 53.900 52.037 -0.048 0.000 0.624 188 A CB -1.051 17.917 19.000 -0.053 0.000 0.822 188 A HN 0.473 nan 8.150 nan 0.000 0.444 189 C N -0.739 118.634 119.300 0.121 0.000 2.440 189 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 189 C C 3.259 178.296 174.990 0.078 0.000 1.295 189 C CA 1.103 60.235 59.018 0.189 0.000 1.738 189 C CB -1.272 26.571 27.740 0.173 0.000 1.987 189 C HN 0.625 nan 8.230 nan 0.000 0.492 190 S N 0.856 116.553 115.700 -0.004 0.000 2.348 190 S HA -0.142 4.327 4.470 -0.000 0.000 0.221 190 S C 1.891 176.489 174.600 -0.004 0.000 1.033 190 S CA 1.049 59.234 58.200 -0.024 0.000 1.010 190 S CB -0.506 62.641 63.200 -0.088 0.000 0.891 190 S HN 0.472 nan 8.310 nan 0.000 0.442 191 L N 1.864 123.050 121.223 -0.063 0.000 1.990 191 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 191 L C 2.565 179.495 176.870 0.101 0.000 1.072 191 L CA 2.492 57.317 54.840 -0.026 0.000 0.755 191 L CB -1.736 40.234 42.059 -0.147 0.000 0.889 191 L HN 0.333 nan 8.230 nan 0.000 0.432 192 A N -0.608 122.282 122.820 0.117 0.000 1.877 192 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 192 A C 2.457 180.115 177.584 0.122 0.000 1.186 192 A CA 1.978 54.094 52.037 0.130 0.000 0.620 192 A CB -0.553 18.520 19.000 0.121 0.000 0.822 192 A HN 0.472 nan 8.150 nan 0.000 0.443 193 K N -0.985 119.469 120.400 0.090 0.000 2.026 193 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 193 K C 2.093 178.783 176.600 0.150 0.000 1.048 193 K CA 1.871 58.214 56.287 0.094 0.000 0.929 193 K CB -0.386 32.145 32.500 0.052 0.000 0.713 193 K HN 0.450 nan 8.250 nan 0.000 0.439 194 T N 0.936 115.563 114.554 0.122 0.000 2.652 194 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 194 T C 1.872 176.657 174.700 0.141 0.000 1.039 194 T CA 1.568 63.741 62.100 0.122 0.000 1.153 194 T CB -0.421 68.518 68.868 0.118 0.000 0.863 194 T HN 0.442 nan 8.240 nan 0.000 0.428 195 A N 0.920 123.841 122.820 0.168 0.000 1.883 195 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 195 A C 2.061 179.734 177.584 0.149 0.000 1.186 195 A CA 1.739 53.870 52.037 0.158 0.000 0.624 195 A CB -1.072 18.041 19.000 0.188 0.000 0.822 195 A HN 0.503 nan 8.150 nan 0.000 0.444 196 F N 1.095 121.068 119.950 0.038 0.000 2.075 196 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 196 F C 1.886 177.697 175.800 0.020 0.000 1.113 196 F CA 2.182 60.194 58.000 0.021 0.000 1.218 196 F CB -0.172 38.832 39.000 0.006 0.000 0.984 196 F HN 0.237 nan 8.300 nan 0.000 0.472 197 D N 0.363 120.901 120.400 0.231 0.000 2.117 197 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 197 D C 2.125 178.431 176.300 0.010 0.000 0.987 197 D CA 1.684 55.754 54.000 0.117 0.000 0.829 197 D CB -0.480 40.406 40.800 0.144 0.000 0.961 197 D HN 0.500 nan 8.370 nan 0.000 0.460 198 E N 0.567 120.781 120.200 0.022 0.000 2.106 198 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 198 E C 2.101 178.680 176.600 -0.035 0.000 0.984 198 E CA 0.907 57.308 56.400 0.002 0.000 0.806 198 E CB -0.024 29.687 29.700 0.018 0.000 0.750 198 E HN 0.197 nan 8.360 nan 0.000 0.458 199 A N 1.507 124.283 122.820 -0.073 0.000 1.877 199 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 199 A C 2.157 179.649 177.584 -0.154 0.000 1.186 199 A CA 0.967 52.938 52.037 -0.110 0.000 0.620 199 A CB -0.393 18.515 19.000 -0.153 0.000 0.822 199 A HN 0.108 nan 8.150 nan 0.000 0.443 200 I N 0.089 120.510 120.570 -0.248 0.000 2.208 200 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 200 I C 2.952 179.009 176.117 -0.100 0.000 1.097 200 I CA 1.450 62.617 61.300 -0.222 0.000 1.363 200 I CB -1.575 36.271 38.000 -0.257 0.000 1.051 200 I HN 0.382 nan 8.210 nan 0.000 0.413 201 A N 0.387 123.168 122.820 -0.065 0.000 1.865 201 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 201 A C 2.382 179.951 177.584 -0.025 0.000 1.191 201 A CA 2.041 54.060 52.037 -0.029 0.000 0.623 201 A CB -0.822 18.171 19.000 -0.012 0.000 0.826 201 A HN 0.503 nan 8.150 nan 0.000 0.444 202 E N -0.354 119.832 120.200 -0.025 0.000 2.118 202 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 202 E C 1.960 178.551 176.600 -0.016 0.000 0.992 202 E CA 1.155 57.549 56.400 -0.011 0.000 0.804 202 E CB -0.196 29.506 29.700 0.004 0.000 0.741 202 E HN 0.643 nan 8.360 nan 0.000 0.458 203 L N 0.829 122.033 121.223 -0.032 0.000 2.093 203 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 203 L C 1.853 178.706 176.870 -0.028 0.000 1.085 203 L CA 0.928 55.749 54.840 -0.032 0.000 0.755 203 L CB -0.222 41.806 42.059 -0.052 0.000 0.904 203 L HN 0.043 nan 8.230 nan 0.000 0.435 204 D N -0.660 119.722 120.400 -0.030 0.000 2.403 204 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 204 D C 2.015 178.306 176.300 -0.014 0.000 0.995 204 D CA 1.376 55.364 54.000 -0.020 0.000 0.928 204 D CB -0.031 40.759 40.800 -0.017 0.000 0.887 204 D HN 0.428 nan 8.370 nan 0.000 0.529 205 T N -2.545 112.000 114.554 -0.014 0.000 3.057 205 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 205 T C 1.096 175.789 174.700 -0.013 0.000 1.094 205 T CA -0.276 61.818 62.100 -0.011 0.000 1.088 205 T CB -0.009 68.854 68.868 -0.009 0.000 0.934 205 T HN 0.169 nan 8.240 nan 0.000 0.497 206 L N 1.550 122.763 121.223 -0.015 0.000 3.523 206 L HA -0.130 4.210 4.340 -0.000 0.000 0.668 206 L C -0.666 176.192 176.870 -0.020 0.000 1.211 206 L CA -0.312 54.518 54.840 -0.017 0.000 1.096 206 L CB -2.369 39.681 42.059 -0.015 0.000 1.617 206 L HN 0.320 nan 8.230 nan 0.000 0.873 207 S N -0.190 115.496 115.700 -0.024 0.000 2.513 207 S HA 0.399 4.869 4.470 -0.000 0.000 0.299 207 S C 0.843 175.415 174.600 -0.047 0.000 1.087 207 S CA -0.905 57.276 58.200 -0.031 0.000 1.012 207 S CB 2.253 65.436 63.200 -0.027 0.000 1.044 207 S HN 0.396 nan 8.310 nan 0.000 0.485 208 E N 1.387 121.554 120.200 -0.055 0.000 2.268 208 E HA -0.113 4.236 4.350 -0.000 0.000 0.195 208 E C 1.378 177.905 176.600 -0.121 0.000 0.995 208 E CA 0.960 57.314 56.400 -0.076 0.000 0.836 208 E CB 0.079 29.737 29.700 -0.069 0.000 0.763 208 E HN 0.644 nan 8.360 nan 0.000 0.491 209 E N 0.257 120.389 120.200 -0.113 0.000 2.152 209 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 209 E C 0.268 176.766 176.600 -0.171 0.000 0.983 209 E CA 0.365 56.668 56.400 -0.161 0.000 0.818 209 E CB 0.048 29.695 29.700 -0.088 0.000 0.758 209 E HN -0.018 nan 8.360 nan 0.000 0.467 210 S N 1.951 117.608 115.700 -0.072 0.000 2.560 210 S HA -0.021 4.449 4.470 -0.000 0.000 0.323 210 S C 0.367 174.963 174.600 -0.006 0.000 1.191 210 S CA -0.158 58.042 58.200 -0.001 0.000 1.231 210 S CB -0.389 62.809 63.200 -0.004 0.000 1.224 210 S HN 0.208 nan 8.310 nan 0.000 0.545 211 Y N 2.908 123.175 120.300 -0.055 0.000 2.012 211 Y HA -0.456 4.094 4.550 -0.000 0.000 0.243 211 Y C 1.898 177.764 175.900 -0.056 0.000 1.237 211 Y CA 2.293 60.351 58.100 -0.070 0.000 1.057 211 Y CB -0.347 38.056 38.460 -0.094 0.000 0.866 211 Y HN 0.664 nan 8.280 nan 0.000 0.511 212 K N -2.074 118.397 120.400 0.119 0.000 3.529 212 K HA -0.303 4.017 4.320 -0.000 0.000 0.313 212 K C 0.485 177.121 176.600 0.060 0.000 1.316 212 K CA 1.049 57.366 56.287 0.050 0.000 0.988 212 K CB -1.423 31.084 32.500 0.012 0.000 1.252 212 K HN 0.374 nan 8.250 nan 0.000 0.438 213 D N 0.329 120.797 120.400 0.113 0.000 2.271 213 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 213 D C 1.295 177.630 176.300 0.058 0.000 0.967 213 D CA 1.415 55.473 54.000 0.096 0.000 0.867 213 D CB 0.132 41.037 40.800 0.175 0.000 0.960 213 D HN 0.400 nan 8.370 nan 0.000 0.509 214 S N -0.550 115.175 115.700 0.042 0.000 2.679 214 S HA 0.059 4.529 4.470 -0.000 0.000 0.233 214 S C 1.517 176.129 174.600 0.019 0.000 0.951 214 S CA -0.178 58.030 58.200 0.013 0.000 0.973 214 S CB 0.060 63.244 63.200 -0.026 0.000 0.778 214 S HN -0.054 nan 8.310 nan 0.000 0.477 215 T N 2.827 117.394 114.554 0.023 0.000 2.653 215 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 215 T C 1.587 176.309 174.700 0.038 0.000 1.035 215 T CA 1.656 63.770 62.100 0.023 0.000 1.154 215 T CB -0.521 68.361 68.868 0.023 0.000 0.862 215 T HN 0.407 nan 8.240 nan 0.000 0.441 216 L N 1.213 122.457 121.223 0.035 0.000 1.989 216 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 216 L C 2.188 179.083 176.870 0.042 0.000 1.071 216 L CA 1.570 56.431 54.840 0.036 0.000 0.749 216 L CB -0.718 41.359 42.059 0.031 0.000 0.890 216 L HN 0.300 nan 8.230 nan 0.000 0.431 217 I N -1.214 119.382 120.570 0.043 0.000 2.530 217 I HA -0.323 3.847 4.170 -0.000 0.000 0.257 217 I C 2.322 178.486 176.117 0.079 0.000 1.179 217 I CA 1.319 62.649 61.300 0.050 0.000 1.440 217 I CB -0.342 37.685 38.000 0.045 0.000 1.087 217 I HN 0.363 nan 8.210 nan 0.000 0.440 218 M N -0.712 118.946 119.600 0.097 0.000 2.248 218 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 218 M C 2.336 178.789 176.300 0.255 0.000 1.079 218 M CA 1.156 56.577 55.300 0.201 0.000 1.150 218 M CB -0.287 32.371 32.600 0.096 0.000 1.366 218 M HN 0.141 nan 8.290 nan 0.000 0.433 219 Q N 0.635 120.520 119.800 0.142 0.000 2.124 219 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 219 Q C 2.064 178.066 176.000 0.003 0.000 0.977 219 Q CA 1.475 57.327 55.803 0.082 0.000 0.850 219 Q CB -0.383 28.383 28.738 0.046 0.000 0.901 219 Q HN 0.366 nan 8.270 nan 0.000 0.429 220 L N 0.174 121.400 121.223 0.004 0.000 2.046 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 220 L C 2.341 179.151 176.870 -0.099 0.000 1.077 220 L CA 1.331 56.145 54.840 -0.044 0.000 0.747 220 L CB -0.859 41.193 42.059 -0.012 0.000 0.896 220 L HN 0.183 nan 8.230 nan 0.000 0.432 221 L N -0.702 120.498 121.223 -0.039 0.000 2.017 221 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 221 L C 2.798 179.514 176.870 -0.256 0.000 1.073 221 L CA 1.602 56.392 54.840 -0.084 0.000 0.745 221 L CB -0.495 41.622 42.059 0.095 0.000 0.894 221 L HN 0.356 nan 8.230 nan 0.000 0.432 222 R N -0.466 119.855 120.500 -0.298 0.000 2.115 222 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 222 R C 1.541 177.623 176.300 -0.363 0.000 1.111 222 R CA 1.708 57.517 56.100 -0.485 0.000 0.976 222 R CB -0.616 29.334 30.300 -0.584 0.000 0.870 222 R HN 0.223 nan 8.270 nan 0.000 0.445 223 D N 0.974 121.204 120.400 -0.282 0.000 2.117 223 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 223 D C 1.440 177.484 176.300 -0.426 0.000 0.987 223 D CA 1.155 54.990 54.000 -0.274 0.000 0.829 223 D CB -0.353 40.329 40.800 -0.197 0.000 0.961 223 D HN 0.261 nan 8.370 nan 0.000 0.460 224 N N 0.009 118.361 118.700 -0.578 0.000 2.166 224 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 224 N C 1.623 176.355 175.510 -1.296 0.000 1.019 224 N CA 0.300 52.681 53.050 -1.115 0.000 0.856 224 N CB -0.298 37.443 38.487 -1.244 0.000 0.993 224 N HN 0.093 nan 8.380 nan 0.000 0.426 225 L N 1.075 121.856 121.223 -0.737 0.000 1.994 225 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 225 L C 2.104 178.785 176.870 -0.314 0.000 1.071 225 L CA 1.642 56.225 54.840 -0.428 0.000 0.745 225 L CB -1.515 40.352 42.059 -0.321 0.000 0.892 225 L HN 0.159 nan 8.230 nan 0.000 0.431 226 T N -0.211 114.156 114.554 -0.311 0.000 2.759 226 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 226 T C 1.870 176.461 174.700 -0.182 0.000 1.042 226 T CA 1.553 63.530 62.100 -0.205 0.000 1.140 226 T CB -0.364 68.390 68.868 -0.189 0.000 0.864 226 T HN 0.168 nan 8.240 nan 0.000 0.455 227 L N -0.386 120.653 121.223 -0.307 0.000 2.017 227 L HA 0.068 4.407 4.340 -0.000 0.000 0.208 227 L C 0.690 177.540 176.870 -0.033 0.000 1.073 227 L CA 1.251 55.948 54.840 -0.239 0.000 0.745 227 L CB -0.340 41.455 42.059 -0.441 0.000 0.894 227 L HN 0.266 nan 8.230 nan 0.000 0.432 228 W N 0.000 121.202 121.300 -0.163 0.000 2.388 228 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 228 W CA 0.000 57.268 57.345 -0.128 0.000 1.226 228 W CB 0.000 29.310 29.460 -0.250 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535