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 2ig2_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG VVQPGRSLRL ScSSSGFIFS SYAMYWVRQA PGKGLEWVAI DATA SEQUENCE IWDDGSDQHY ADSVKGRFTI SRNDSKNTLF LQMDSLRPED TGVYFcARDG DATA SEQUENCE CSSGPDYWGQ GTPVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPQPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKRVEPKS CDKTHTCPPC P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.068 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.704 29.700 0.008 0.000 0.812 2 V N 2.573 122.343 119.914 -0.239 0.000 2.452 2 V HA -0.058 4.062 4.120 -0.000 0.000 0.286 2 V C 0.007 176.050 176.094 -0.086 0.000 0.995 2 V CA 0.889 63.027 62.300 -0.269 0.000 1.116 2 V CB 0.399 31.596 31.823 -1.042 0.000 0.954 2 V HN 0.673 nan 8.190 nan 0.000 0.473 3 Q N 5.274 125.107 119.800 0.054 0.000 2.381 3 Q HA 0.567 4.907 4.340 -0.000 0.000 0.263 3 Q C -1.168 174.893 176.000 0.102 0.000 1.030 3 Q CA -0.202 55.642 55.803 0.068 0.000 0.772 3 Q CB 1.381 30.144 28.738 0.042 0.000 1.232 3 Q HN 0.743 nan 8.270 nan 0.000 0.476 4 L N 4.437 125.731 121.223 0.118 0.000 2.298 4 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 4 L C -1.086 175.844 176.870 0.100 0.000 1.013 4 L CA -0.976 53.938 54.840 0.122 0.000 0.824 4 L CB 1.477 43.626 42.059 0.150 0.000 1.221 4 L HN 0.352 nan 8.230 nan 0.000 0.418 5 V N 2.235 122.187 119.914 0.063 0.000 2.531 5 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 5 V C -0.412 175.729 176.094 0.078 0.000 1.034 5 V CA -0.933 61.410 62.300 0.072 0.000 0.865 5 V CB 1.630 33.484 31.823 0.051 0.000 0.995 5 V HN 0.640 nan 8.190 nan 0.000 0.424 6 Q N 1.788 121.662 119.800 0.124 0.000 2.221 6 Q HA 0.744 5.084 4.340 -0.000 0.000 0.242 6 Q C 0.079 176.165 176.000 0.143 0.000 0.940 6 Q CA -0.325 55.592 55.803 0.190 0.000 0.896 6 Q CB 1.592 30.526 28.738 0.327 0.000 1.226 6 Q HN 0.886 nan 8.270 nan 0.000 0.463 7 S N -0.112 115.676 115.700 0.146 0.000 2.397 7 S HA 0.696 5.166 4.470 -0.000 0.000 0.190 7 S C -1.015 173.627 174.600 0.070 0.000 1.100 7 S CA -0.033 58.219 58.200 0.087 0.000 1.150 7 S CB -0.253 62.987 63.200 0.068 0.000 1.302 7 S HN 0.809 nan 8.310 nan 0.000 0.417 8 G N 1.110 109.940 108.800 0.049 0.000 2.684 8 G HA2 0.673 4.633 3.960 -0.000 0.000 0.290 8 G HA3 0.673 4.633 3.960 -0.000 0.000 0.290 8 G C 0.203 175.088 174.900 -0.024 0.000 1.425 8 G CA -0.087 45.014 45.100 0.002 0.000 0.822 8 G HN 0.886 nan 8.290 nan 0.000 0.482 9 G N -1.143 107.621 108.800 -0.060 0.000 2.670 9 G HA2 0.471 4.431 3.960 -0.000 0.000 0.233 9 G HA3 0.471 4.431 3.960 -0.000 0.000 0.233 9 G C 0.876 175.752 174.900 -0.040 0.000 1.251 9 G CA 0.873 45.940 45.100 -0.055 0.000 0.849 9 G HN 1.145 nan 8.290 nan 0.000 0.588 10 G N -1.021 107.770 108.800 -0.016 0.000 2.930 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.209 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.209 10 G C -0.023 174.892 174.900 0.025 0.000 2.018 10 G CA 0.122 45.226 45.100 0.006 0.000 0.751 10 G HN 0.896 nan 8.290 nan 0.000 0.770 11 V N 1.806 121.750 119.914 0.051 0.000 2.470 11 V HA 0.463 4.583 4.120 -0.000 0.000 0.276 11 V C 0.340 176.485 176.094 0.086 0.000 1.040 11 V CA -0.476 61.889 62.300 0.108 0.000 1.008 11 V CB 0.127 32.054 31.823 0.173 0.000 0.990 11 V HN 0.666 nan 8.190 nan 0.000 0.477 12 V N 1.928 121.889 119.914 0.078 0.000 3.078 12 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 12 V C -0.658 175.465 176.094 0.049 0.000 1.138 12 V CA -1.208 61.120 62.300 0.046 0.000 1.007 12 V CB 1.959 33.783 31.823 0.003 0.000 1.045 12 V HN 0.648 nan 8.190 nan 0.000 0.432 13 Q N 2.927 122.741 119.800 0.024 0.000 2.313 13 Q HA 0.440 4.780 4.340 -0.000 0.000 0.266 13 Q C -2.522 173.480 176.000 0.004 0.000 0.989 13 Q CA -1.449 54.357 55.803 0.005 0.000 0.890 13 Q CB 1.172 29.906 28.738 -0.007 0.000 1.200 13 Q HN 0.665 nan 8.270 nan 0.000 0.396 14 P HA 0.077 nan 4.420 nan 0.000 0.265 14 P C 0.191 177.492 177.300 0.002 0.000 1.222 14 P CA 0.837 63.943 63.100 0.010 0.000 0.767 14 P CB 0.572 32.278 31.700 0.010 0.000 0.801 15 G N 2.797 111.599 108.800 0.004 0.000 2.255 15 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 15 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 15 G C 0.423 175.315 174.900 -0.014 0.000 0.998 15 G CA -0.534 44.564 45.100 -0.003 0.000 0.656 15 G HN 0.491 nan 8.290 nan 0.000 0.490 16 R N 0.308 120.798 120.500 -0.017 0.000 2.519 16 R HA 0.769 5.109 4.340 -0.000 0.000 0.244 16 R C 0.031 176.300 176.300 -0.051 0.000 1.241 16 R CA 0.153 56.234 56.100 -0.031 0.000 1.120 16 R CB 0.520 30.803 30.300 -0.028 0.000 1.333 16 R HN 0.190 nan 8.270 nan 0.000 0.587 17 S N -0.538 115.118 115.700 -0.072 0.000 2.599 17 S HA 0.631 5.101 4.470 -0.000 0.000 0.294 17 S C -0.983 173.536 174.600 -0.135 0.000 1.094 17 S CA -0.738 57.392 58.200 -0.116 0.000 0.931 17 S CB 1.504 64.637 63.200 -0.112 0.000 1.093 17 S HN 0.282 nan 8.310 nan 0.000 0.488 18 L N 1.010 122.113 121.223 -0.201 0.000 2.322 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.252 18 L C -0.583 176.147 176.870 -0.235 0.000 1.055 18 L CA -0.851 53.865 54.840 -0.205 0.000 0.849 18 L CB 2.060 43.969 42.059 -0.249 0.000 1.446 18 L HN 0.521 nan 8.230 nan 0.000 0.416 19 R N 1.392 121.778 120.500 -0.190 0.000 2.575 19 R HA 0.467 4.807 4.340 -0.000 0.000 0.292 19 R C -1.785 174.443 176.300 -0.121 0.000 1.246 19 R CA -0.519 55.480 56.100 -0.168 0.000 0.973 19 R CB 0.919 31.165 30.300 -0.091 0.000 1.187 19 R HN 0.544 nan 8.270 nan 0.000 0.478 20 L N 3.244 124.325 121.223 -0.236 0.000 2.410 20 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 20 L C 0.302 177.212 176.870 0.067 0.000 1.144 20 L CA 0.118 54.857 54.840 -0.169 0.000 0.863 20 L CB 1.439 43.166 42.059 -0.552 0.000 1.140 20 L HN 0.620 nan 8.230 nan 0.000 0.463 21 S N 1.438 117.239 115.700 0.169 0.000 2.730 21 S HA 0.523 4.993 4.470 -0.000 0.000 0.284 21 S C -0.532 174.225 174.600 0.261 0.000 1.153 21 S CA -0.640 57.656 58.200 0.159 0.000 0.995 21 S CB 1.891 65.141 63.200 0.082 0.000 1.058 21 S HN 0.780 nan 8.310 nan 0.000 0.552 22 c N 1.852 120.503 118.600 0.085 0.000 2.982 22 c HA 0.643 5.213 4.570 -0.000 0.000 0.372 22 c C -0.208 173.815 174.090 -0.112 0.000 1.061 22 c CA -0.651 55.705 56.329 0.046 0.000 1.309 22 c CB -0.286 42.228 42.510 0.008 0.000 1.766 22 c HN 0.762 nan 8.230 nan 0.000 0.504 23 S N 3.726 119.358 115.700 -0.114 0.000 2.585 23 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 23 S C 0.383 174.877 174.600 -0.177 0.000 1.241 23 S CA 0.325 58.394 58.200 -0.217 0.000 1.041 23 S CB 1.125 64.218 63.200 -0.178 0.000 0.987 23 S HN 1.597 nan 8.310 nan 0.000 0.512 24 S N 2.732 118.238 115.700 -0.324 0.000 2.722 24 S HA 0.833 5.303 4.470 -0.000 0.000 0.292 24 S C -0.247 174.215 174.600 -0.230 0.000 1.135 24 S CA -0.567 57.501 58.200 -0.220 0.000 1.003 24 S CB 1.498 64.448 63.200 -0.416 0.000 1.067 24 S HN 0.808 nan 8.310 nan 0.000 0.546 25 S N -1.304 114.330 115.700 -0.111 0.000 2.567 25 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 25 S C 0.453 175.086 174.600 0.056 0.000 1.152 25 S CA 0.337 58.487 58.200 -0.083 0.000 0.835 25 S CB 0.703 63.882 63.200 -0.035 0.000 1.115 25 S HN 2.475 nan 8.310 nan 0.000 0.459 26 G N 1.150 109.971 108.800 0.035 0.000 2.268 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.240 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.240 26 G C -0.091 174.919 174.900 0.183 0.000 1.010 26 G CA 0.746 45.900 45.100 0.090 0.000 0.618 26 G HN 1.735 nan 8.290 nan 0.000 0.516 27 F N -0.690 119.236 119.950 -0.040 0.000 2.640 27 F HA 0.811 5.338 4.527 -0.000 0.000 0.324 27 F C -0.006 175.871 175.800 0.129 0.000 1.077 27 F CA -2.781 55.233 58.000 0.022 0.000 0.965 27 F CB 0.752 39.700 39.000 -0.088 0.000 1.351 27 F HN -0.007 nan 8.300 nan 0.000 0.487 28 I N 3.423 124.198 120.570 0.341 0.000 2.268 28 I HA 0.066 4.236 4.170 -0.000 0.000 0.298 28 I C 0.969 177.275 176.117 0.315 0.000 1.185 28 I CA 0.035 61.468 61.300 0.222 0.000 1.548 28 I CB -0.510 37.602 38.000 0.187 0.000 1.492 28 I HN 0.772 nan 8.210 nan 0.000 0.711 29 F N 3.123 122.987 119.950 -0.143 0.000 2.079 29 F HA -0.398 4.129 4.527 -0.000 0.000 0.296 29 F C 2.434 178.321 175.800 0.145 0.000 1.084 29 F CA 2.005 59.946 58.000 -0.099 0.000 1.236 29 F CB 0.252 39.103 39.000 -0.247 0.000 0.984 29 F HN 0.367 nan 8.300 nan 0.000 0.488 30 S N -1.031 114.773 115.700 0.173 0.000 2.595 30 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 30 S C 1.664 176.266 174.600 0.004 0.000 0.974 30 S CA 0.854 59.097 58.200 0.072 0.000 0.942 30 S CB -0.097 63.163 63.200 0.099 0.000 0.766 30 S HN 0.328 nan 8.310 nan 0.000 0.536 31 S N -0.275 115.423 115.700 -0.003 0.000 2.497 31 S HA 0.278 4.748 4.470 -0.000 0.000 0.218 31 S C -0.228 174.193 174.600 -0.297 0.000 1.023 31 S CA -0.079 58.007 58.200 -0.189 0.000 0.913 31 S CB 0.207 63.207 63.200 -0.334 0.000 0.800 31 S HN 0.481 nan 8.310 nan 0.000 0.505 32 Y N 1.161 121.451 120.300 -0.016 0.000 2.429 32 Y HA 0.686 5.236 4.550 -0.000 0.000 0.342 32 Y C 0.263 176.087 175.900 -0.125 0.000 1.004 32 Y CA -1.423 56.654 58.100 -0.037 0.000 1.075 32 Y CB 0.844 39.329 38.460 0.042 0.000 1.214 32 Y HN 0.021 nan 8.280 nan 0.000 0.455 33 A N 4.326 127.189 122.820 0.072 0.000 2.425 33 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 33 A C -0.357 177.186 177.584 -0.069 0.000 1.084 33 A CA -0.290 51.755 52.037 0.014 0.000 0.781 33 A CB 0.104 19.149 19.000 0.076 0.000 1.019 33 A HN 0.637 nan 8.150 nan 0.000 0.490 34 M N 1.160 120.684 119.600 -0.126 0.000 2.598 34 M HA 0.469 4.949 4.480 -0.000 0.000 0.317 34 M C -1.279 174.923 176.300 -0.163 0.000 1.179 34 M CA -0.444 54.791 55.300 -0.108 0.000 0.936 34 M CB 1.380 33.937 32.600 -0.071 0.000 1.713 34 M HN 0.661 nan 8.290 nan 0.000 0.460 35 Y N -0.837 119.429 120.300 -0.057 0.000 2.509 35 Y HA 0.491 5.041 4.550 -0.000 0.000 0.341 35 Y C -0.961 174.877 175.900 -0.104 0.000 1.038 35 Y CA -0.441 57.677 58.100 0.029 0.000 1.089 35 Y CB 1.787 40.274 38.460 0.044 0.000 1.241 35 Y HN 0.610 nan 8.280 nan 0.000 0.468 36 W N 1.714 123.191 121.300 0.295 0.000 2.529 36 W HA 0.720 5.380 4.660 -0.000 0.000 0.321 36 W C -1.456 175.225 176.519 0.270 0.000 1.047 36 W CA -0.676 56.838 57.345 0.282 0.000 1.216 36 W CB 1.781 31.397 29.460 0.259 0.000 1.357 36 W HN 0.075 nan 8.180 nan 0.000 0.489 37 V N 4.960 125.217 119.914 0.572 0.000 2.577 37 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 37 V C -0.035 176.323 176.094 0.440 0.000 1.042 37 V CA -1.177 61.425 62.300 0.503 0.000 0.872 37 V CB 1.497 33.695 31.823 0.625 0.000 0.998 37 V HN 0.626 nan 8.190 nan 0.000 0.423 38 R N 3.469 124.056 120.500 0.146 0.000 2.893 38 R HA 0.859 5.199 4.340 -0.000 0.000 0.245 38 R C -0.815 175.515 176.300 0.049 0.000 1.192 38 R CA -0.957 55.041 56.100 -0.171 0.000 1.077 38 R CB 1.813 31.630 30.300 -0.805 0.000 1.253 38 R HN 0.591 nan 8.270 nan 0.000 0.505 39 Q N 0.598 120.387 119.800 -0.018 0.000 2.795 39 Q HA 0.328 4.668 4.340 -0.000 0.000 0.220 39 Q C -1.715 174.308 176.000 0.038 0.000 0.795 39 Q CA -0.340 55.506 55.803 0.071 0.000 0.875 39 Q CB 1.805 30.659 28.738 0.193 0.000 1.467 39 Q HN 0.858 nan 8.270 nan 0.000 0.449 40 A N 4.481 127.324 122.820 0.039 0.000 2.462 40 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 40 A C -2.222 175.396 177.584 0.057 0.000 1.076 40 A CA -0.836 51.234 52.037 0.055 0.000 0.773 40 A CB -0.190 18.847 19.000 0.060 0.000 1.010 40 A HN 0.537 nan 8.150 nan 0.000 0.493 41 P HA 0.136 nan 4.420 nan 0.000 0.262 41 P C 0.938 178.269 177.300 0.051 0.000 1.182 41 P CA 1.622 64.756 63.100 0.057 0.000 0.761 41 P CB 0.278 32.016 31.700 0.064 0.000 0.795 42 G N 2.057 110.885 108.800 0.046 0.000 2.296 42 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.282 42 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.282 42 G C 0.159 175.080 174.900 0.035 0.000 1.014 42 G CA 0.489 45.612 45.100 0.038 0.000 0.812 42 G HN 0.576 nan 8.290 nan 0.000 0.508 43 K N -0.872 119.551 120.400 0.039 0.000 2.312 43 K HA 0.658 4.978 4.320 -0.000 0.000 0.236 43 K C 1.274 177.896 176.600 0.036 0.000 1.079 43 K CA -0.573 55.736 56.287 0.037 0.000 0.900 43 K CB 0.990 33.515 32.500 0.041 0.000 1.297 43 K HN 0.171 nan 8.250 nan 0.000 0.498 44 G N 0.358 109.180 108.800 0.036 0.000 2.486 44 G HA2 0.273 4.233 3.960 -0.000 0.000 0.272 44 G HA3 0.273 4.233 3.960 -0.000 0.000 0.272 44 G C -0.441 174.486 174.900 0.046 0.000 1.426 44 G CA -0.643 44.475 45.100 0.031 0.000 1.058 44 G HN 0.297 nan 8.290 nan 0.000 0.531 45 L N -0.107 121.143 121.223 0.044 0.000 2.312 45 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 45 L C 0.287 177.234 176.870 0.128 0.000 1.070 45 L CA -0.236 54.656 54.840 0.086 0.000 0.805 45 L CB 1.504 43.598 42.059 0.059 0.000 1.174 45 L HN 0.574 nan 8.230 nan 0.000 0.434 46 E N 2.517 122.812 120.200 0.158 0.000 2.176 46 E HA 0.149 4.499 4.350 -0.000 0.000 0.267 46 E C -1.471 175.293 176.600 0.273 0.000 0.893 46 E CA -0.824 55.686 56.400 0.184 0.000 0.761 46 E CB 1.237 31.007 29.700 0.116 0.000 1.133 46 E HN 0.469 nan 8.360 nan 0.000 0.409 47 W N 5.253 126.632 121.300 0.132 0.000 2.218 47 W HA 0.270 4.930 4.660 -0.000 0.000 0.326 47 W C -0.482 176.151 176.519 0.190 0.000 1.276 47 W CA -0.150 57.300 57.345 0.175 0.000 1.210 47 W CB 1.084 30.633 29.460 0.148 0.000 1.143 47 W HN 0.388 nan 8.180 nan 0.000 0.563 48 V N 4.140 123.763 119.914 -0.485 0.000 3.250 48 V HA 0.519 4.639 4.120 -0.000 0.000 0.240 48 V C 0.491 176.158 176.094 -0.711 0.000 1.275 48 V CA 0.649 62.711 62.300 -0.397 0.000 1.206 48 V CB -0.252 31.628 31.823 0.094 0.000 0.976 48 V HN 0.769 nan 8.190 nan 0.000 0.467 49 A N -0.382 121.891 122.820 -0.912 0.000 2.583 49 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 49 A C -1.946 175.623 177.584 -0.024 0.000 1.045 49 A CA -0.238 51.440 52.037 -0.598 0.000 0.672 49 A CB 1.412 20.280 19.000 -0.220 0.000 1.283 49 A HN 0.127 nan 8.150 nan 0.000 0.419 50 I N 0.989 121.598 120.570 0.065 0.000 2.647 50 I HA 0.774 4.944 4.170 -0.000 0.000 0.295 50 I C -1.515 174.455 176.117 -0.244 0.000 1.078 50 I CA -1.129 60.160 61.300 -0.019 0.000 1.048 50 I CB 1.570 39.624 38.000 0.091 0.000 1.239 50 I HN 0.763 nan 8.210 nan 0.000 0.421 51 I N 6.469 126.923 120.570 -0.194 0.000 2.533 51 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 51 I C -0.937 175.208 176.117 0.047 0.000 1.056 51 I CA -0.558 60.622 61.300 -0.200 0.000 1.057 51 I CB 1.459 39.422 38.000 -0.063 0.000 1.240 51 I HN 0.699 nan 8.210 nan 0.000 0.423 52 W N 5.332 126.611 121.300 -0.036 0.000 2.079 52 W HA 0.045 4.705 4.660 0.000 0.000 0.354 52 W C 1.408 177.887 176.519 -0.067 0.000 1.302 52 W CA -0.739 56.579 57.345 -0.045 0.000 1.281 52 W CB 0.399 29.852 29.460 -0.013 0.000 1.165 52 W HN 0.626 nan 8.180 nan 0.000 0.603 53 D N 0.259 120.772 120.400 0.187 0.000 2.133 53 D HA -0.301 4.339 4.640 -0.000 0.000 0.195 53 D C 0.909 177.238 176.300 0.048 0.000 0.997 53 D CA 2.251 56.273 54.000 0.036 0.000 0.840 53 D CB -0.871 39.912 40.800 -0.028 0.000 0.947 53 D HN 0.576 nan 8.370 nan 0.000 0.452 54 D N -2.539 117.922 120.400 0.103 0.000 2.395 54 D HA 0.293 4.933 4.640 -0.000 0.000 0.213 54 D C 1.569 177.936 176.300 0.112 0.000 1.110 54 D CA 0.254 54.309 54.000 0.092 0.000 0.835 54 D CB 0.171 41.015 40.800 0.074 0.000 0.965 54 D HN 0.285 nan 8.370 nan 0.000 0.505 55 G N 0.681 109.562 108.800 0.135 0.000 2.180 55 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.263 55 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.263 55 G C 1.391 176.336 174.900 0.076 0.000 0.989 55 G CA 1.029 46.183 45.100 0.091 0.000 0.692 55 G HN 0.609 nan 8.290 nan 0.000 0.526 56 S N -1.170 114.614 115.700 0.140 0.000 2.370 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.226 56 S C 0.899 175.541 174.600 0.070 0.000 1.033 56 S CA 1.742 60.018 58.200 0.127 0.000 1.011 56 S CB 0.176 63.485 63.200 0.182 0.000 0.852 56 S HN 0.629 nan 8.310 nan 0.000 0.457 57 D N -0.021 120.395 120.400 0.025 0.000 2.614 57 D HA 0.516 5.156 4.640 -0.000 0.000 0.264 57 D C -1.521 174.305 176.300 -0.789 0.000 1.092 57 D CA -0.596 53.205 54.000 -0.332 0.000 1.071 57 D CB 1.520 42.184 40.800 -0.228 0.000 1.443 57 D HN 0.400 nan 8.370 nan 0.000 0.528 58 Q N 0.734 119.991 119.800 -0.905 0.000 2.518 58 Q HA 0.308 4.648 4.340 -0.000 0.000 0.254 58 Q C -1.736 173.725 176.000 -0.899 0.000 0.962 58 Q CA -0.728 54.578 55.803 -0.829 0.000 0.982 58 Q CB 0.805 29.249 28.738 -0.490 0.000 1.516 58 Q HN 0.471 nan 8.270 nan 0.000 0.426 59 H N 0.865 119.565 119.070 -0.617 0.000 2.573 59 H HA 0.702 5.258 4.556 -0.000 0.000 0.351 59 H C -1.234 173.770 175.328 -0.540 0.000 1.163 59 H CA -0.214 55.631 56.048 -0.338 0.000 1.205 59 H CB 1.392 31.140 29.762 -0.023 0.000 1.605 59 H HN 0.535 nan 8.280 nan 0.000 0.525 60 Y N -0.388 119.966 120.300 0.090 0.000 2.598 60 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 60 Y C 0.004 175.826 175.900 -0.131 0.000 1.038 60 Y CA -1.359 56.657 58.100 -0.141 0.000 1.100 60 Y CB 1.446 39.850 38.460 -0.094 0.000 1.281 60 Y HN 0.699 nan 8.280 nan 0.000 0.488 61 A N 0.580 123.301 122.820 -0.164 0.000 2.304 61 A HA 0.284 4.604 4.320 -0.000 0.000 0.301 61 A C 0.465 178.084 177.584 0.058 0.000 1.132 61 A CA -0.463 51.585 52.037 0.018 0.000 0.819 61 A CB 0.234 19.195 19.000 -0.065 0.000 1.094 61 A HN 0.903 nan 8.150 nan 0.000 0.492 62 D N 0.855 121.321 120.400 0.111 0.000 2.157 62 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 62 D C 2.184 178.481 176.300 -0.006 0.000 1.004 62 D CA 2.199 56.238 54.000 0.065 0.000 0.854 62 D CB -0.111 40.732 40.800 0.072 0.000 0.936 62 D HN 0.560 nan 8.370 nan 0.000 0.446 63 S N -0.348 115.335 115.700 -0.030 0.000 2.414 63 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 63 S C 2.129 176.609 174.600 -0.200 0.000 1.041 63 S CA 1.988 60.132 58.200 -0.093 0.000 1.114 63 S CB -0.643 62.501 63.200 -0.094 0.000 1.064 63 S HN 0.101 nan 8.310 nan 0.000 0.420 64 V N 2.398 122.125 119.914 -0.311 0.000 2.828 64 V HA -0.046 4.074 4.120 -0.000 0.000 0.260 64 V C 1.484 177.367 176.094 -0.351 0.000 1.101 64 V CA 1.232 63.179 62.300 -0.588 0.000 1.123 64 V CB -1.097 30.405 31.823 -0.534 0.000 0.704 64 V HN 0.460 nan 8.190 nan 0.000 0.493 65 K N 0.435 120.724 120.400 -0.186 0.000 2.466 65 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 65 K C 1.322 177.811 176.600 -0.185 0.000 1.048 65 K CA 0.886 57.078 56.287 -0.159 0.000 1.088 65 K CB -0.053 32.426 32.500 -0.036 0.000 0.884 65 K HN 0.390 nan 8.250 nan 0.000 0.478 66 G N 3.999 112.636 108.800 -0.272 0.000 2.267 66 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 66 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 66 G C 0.932 175.757 174.900 -0.125 0.000 0.998 66 G CA 0.543 45.533 45.100 -0.184 0.000 0.620 66 G HN 0.726 nan 8.290 nan 0.000 0.529 67 R N -1.175 119.272 120.500 -0.088 0.000 2.146 67 R HA 0.364 4.704 4.340 -0.000 0.000 0.206 67 R C 0.524 176.938 176.300 0.191 0.000 1.049 67 R CA 0.496 56.633 56.100 0.062 0.000 1.029 67 R CB 0.150 30.536 30.300 0.143 0.000 0.949 67 R HN 0.293 nan 8.270 nan 0.000 0.471 68 F N 0.670 120.472 119.950 -0.246 0.000 2.440 68 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 68 F C 0.181 175.798 175.800 -0.305 0.000 1.070 68 F CA -1.104 56.766 58.000 -0.216 0.000 1.011 68 F CB 1.819 40.751 39.000 -0.114 0.000 1.226 68 F HN -0.277 nan 8.300 nan 0.000 0.491 69 T N 2.882 117.467 114.554 0.051 0.000 3.031 69 T HA 0.389 4.739 4.350 -0.000 0.000 0.305 69 T C -0.700 174.152 174.700 0.254 0.000 0.985 69 T CA -0.344 61.836 62.100 0.133 0.000 1.008 69 T CB 1.347 70.225 68.868 0.016 0.000 1.005 69 T HN 0.520 nan 8.240 nan 0.000 0.444 70 I N 3.142 123.976 120.570 0.440 0.000 2.325 70 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 70 I C -0.375 175.888 176.117 0.244 0.000 1.019 70 I CA 0.220 61.696 61.300 0.294 0.000 1.302 70 I CB 0.380 38.516 38.000 0.228 0.000 1.401 70 I HN 0.548 nan 8.210 nan 0.000 0.485 71 S N 7.705 123.590 115.700 0.307 0.000 2.566 71 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 71 S C -0.802 174.066 174.600 0.446 0.000 1.083 71 S CA -0.791 57.598 58.200 0.315 0.000 0.978 71 S CB 2.032 65.406 63.200 0.290 0.000 1.073 71 S HN 0.686 nan 8.310 nan 0.000 0.491 72 R N 1.895 122.626 120.500 0.385 0.000 2.522 72 R HA 0.293 4.633 4.340 -0.000 0.000 0.283 72 R C -1.847 174.678 176.300 0.375 0.000 1.074 72 R CA -0.340 55.998 56.100 0.398 0.000 0.925 72 R CB 1.071 31.543 30.300 0.287 0.000 1.205 72 R HN 0.824 nan 8.270 nan 0.000 0.436 73 N N 3.891 122.832 118.700 0.402 0.000 2.817 73 N HA 0.044 4.784 4.740 -0.000 0.000 0.234 73 N C -0.366 175.276 175.510 0.221 0.000 1.066 73 N CA -0.510 52.721 53.050 0.302 0.000 0.926 73 N CB 0.857 39.565 38.487 0.369 0.000 1.176 73 N HN 0.527 nan 8.380 nan 0.000 0.506 74 D N 0.539 121.089 120.400 0.250 0.000 2.203 74 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 74 D C 1.807 178.189 176.300 0.138 0.000 0.997 74 D CA 1.029 55.182 54.000 0.254 0.000 0.863 74 D CB 0.087 40.997 40.800 0.184 0.000 0.928 74 D HN 0.503 nan 8.370 nan 0.000 0.458 75 S N 0.325 116.082 115.700 0.096 0.000 2.404 75 S HA -0.176 4.294 4.470 -0.000 0.000 0.216 75 S C 1.719 176.323 174.600 0.005 0.000 1.039 75 S CA 1.363 59.593 58.200 0.049 0.000 1.062 75 S CB -0.036 63.197 63.200 0.055 0.000 1.046 75 S HN 0.123 nan 8.310 nan 0.000 0.415 76 K N 0.932 121.335 120.400 0.006 0.000 2.365 76 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 76 K C 0.012 176.525 176.600 -0.146 0.000 1.045 76 K CA 0.654 56.918 56.287 -0.038 0.000 0.962 76 K CB -0.240 32.265 32.500 0.007 0.000 0.759 76 K HN 0.575 nan 8.250 nan 0.000 0.469 77 N N 0.913 119.475 118.700 -0.229 0.000 2.929 77 N HA -0.099 4.641 4.740 -0.000 0.000 0.249 77 N C -1.462 173.569 175.510 -0.798 0.000 1.095 77 N CA 0.353 53.054 53.050 -0.582 0.000 0.670 77 N CB -1.004 37.185 38.487 -0.497 0.000 0.968 77 N HN 0.098 nan 8.380 nan 0.000 0.564 78 T N 0.801 114.966 114.554 -0.648 0.000 2.952 78 T HA 0.520 4.869 4.350 -0.000 0.000 0.305 78 T C -0.625 173.829 174.700 -0.410 0.000 1.064 78 T CA -0.559 61.189 62.100 -0.588 0.000 1.008 78 T CB 2.661 71.192 68.868 -0.562 0.000 1.078 78 T HN 0.204 nan 8.240 nan 0.000 0.459 79 L N 3.259 124.319 121.223 -0.273 0.000 2.313 79 L HA 0.764 5.103 4.340 -0.000 0.000 0.283 79 L C -1.625 175.269 176.870 0.041 0.000 1.013 79 L CA -0.430 54.450 54.840 0.067 0.000 0.816 79 L CB 0.269 42.498 42.059 0.284 0.000 1.236 79 L HN 0.593 nan 8.230 nan 0.000 0.419 80 F N 4.873 125.079 119.950 0.428 0.000 2.541 80 F HA 0.691 5.218 4.527 -0.000 0.000 0.331 80 F C -0.537 175.363 175.800 0.166 0.000 1.057 80 F CA -0.810 57.357 58.000 0.278 0.000 0.975 80 F CB 1.684 40.752 39.000 0.113 0.000 1.246 80 F HN 0.257 nan 8.300 nan 0.000 0.484 81 L N 2.117 123.317 121.223 -0.039 0.000 2.504 81 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 81 L C -1.113 175.543 176.870 -0.357 0.000 0.975 81 L CA -0.463 54.123 54.840 -0.424 0.000 0.864 81 L CB 1.481 42.788 42.059 -1.253 0.000 1.212 81 L HN 0.580 nan 8.230 nan 0.000 0.416 82 Q N 5.024 124.682 119.800 -0.235 0.000 2.390 82 Q HA 0.512 4.852 4.340 -0.000 0.000 0.249 82 Q C -1.232 174.534 176.000 -0.390 0.000 0.996 82 Q CA 0.212 55.862 55.803 -0.255 0.000 0.899 82 Q CB 0.973 29.625 28.738 -0.144 0.000 1.216 82 Q HN 0.651 nan 8.270 nan 0.000 0.465 83 M N 4.186 123.452 119.600 -0.557 0.000 2.589 83 M HA 0.305 4.785 4.480 -0.000 0.000 0.340 83 M C -0.718 175.353 176.300 -0.380 0.000 1.308 83 M CA -0.311 54.498 55.300 -0.819 0.000 1.332 83 M CB 0.585 32.522 32.600 -1.105 0.000 1.219 83 M HN 0.487 nan 8.290 nan 0.000 0.467 84 D N 0.920 121.203 120.400 -0.194 0.000 2.383 84 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 84 D C 0.461 176.758 176.300 -0.005 0.000 1.170 84 D CA 0.113 54.061 54.000 -0.087 0.000 0.977 84 D CB 1.074 41.841 40.800 -0.054 0.000 1.120 84 D HN 0.572 nan 8.370 nan 0.000 0.481 85 S N -0.612 115.084 115.700 -0.006 0.000 3.581 85 S HA -0.217 4.253 4.470 -0.000 0.000 0.354 85 S C 0.508 175.146 174.600 0.064 0.000 1.059 85 S CA -0.056 58.158 58.200 0.023 0.000 1.060 85 S CB -1.603 61.613 63.200 0.027 0.000 0.908 85 S HN 0.366 nan 8.310 nan 0.000 0.475 86 L N 1.364 122.618 121.223 0.053 0.000 2.700 86 L HA -0.041 4.299 4.340 -0.000 0.000 0.276 86 L C 1.159 178.075 176.870 0.077 0.000 1.200 86 L CA 0.919 55.809 54.840 0.084 0.000 0.951 86 L CB 0.080 42.148 42.059 0.016 0.000 1.226 86 L HN 0.312 nan 8.230 nan 0.000 0.489 87 R N 5.418 125.979 120.500 0.102 0.000 2.573 87 R HA 0.287 4.627 4.340 -0.000 0.000 0.272 87 R C -1.564 174.783 176.300 0.078 0.000 1.009 87 R CA -1.756 54.386 56.100 0.069 0.000 1.059 87 R CB 0.586 30.918 30.300 0.054 0.000 1.112 87 R HN 0.311 nan 8.270 nan 0.000 0.517 88 P HA -0.106 nan 4.420 nan 0.000 0.234 88 P C -0.058 177.290 177.300 0.080 0.000 1.167 88 P CA 1.129 64.269 63.100 0.067 0.000 0.763 88 P CB 0.217 31.945 31.700 0.045 0.000 0.835 89 E N -0.356 119.890 120.200 0.076 0.000 2.371 89 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 89 E C 0.927 177.596 176.600 0.115 0.000 1.012 89 E CA 0.346 56.792 56.400 0.077 0.000 0.860 89 E CB -0.376 29.353 29.700 0.050 0.000 0.811 89 E HN 0.269 nan 8.360 nan 0.000 0.502 90 D N 1.440 121.935 120.400 0.158 0.000 2.378 90 D HA -0.044 4.596 4.640 -0.000 0.000 0.222 90 D C 0.245 176.734 176.300 0.315 0.000 0.980 90 D CA 0.618 54.782 54.000 0.273 0.000 0.907 90 D CB -0.175 40.823 40.800 0.330 0.000 0.899 90 D HN 0.025 nan 8.370 nan 0.000 0.527 91 T N 0.540 115.221 114.554 0.213 0.000 2.946 91 T HA 0.420 4.770 4.350 -0.000 0.000 0.311 91 T C 0.805 175.631 174.700 0.210 0.000 1.063 91 T CA 0.554 62.776 62.100 0.203 0.000 1.139 91 T CB 1.248 70.203 68.868 0.145 0.000 0.994 91 T HN 0.322 nan 8.240 nan 0.000 0.547 92 G N 0.783 109.714 108.800 0.218 0.000 2.357 92 G HA2 0.244 4.204 3.960 -0.000 0.000 0.289 92 G HA3 0.244 4.204 3.960 -0.000 0.000 0.289 92 G C -1.486 173.505 174.900 0.152 0.000 1.302 92 G CA -0.910 44.270 45.100 0.134 0.000 0.936 92 G HN 0.730 nan 8.290 nan 0.000 0.513 93 V N 0.642 120.558 119.914 0.003 0.000 2.407 93 V HA 0.539 4.659 4.120 -0.000 0.000 0.278 93 V C -0.715 175.261 176.094 -0.196 0.000 1.037 93 V CA -0.375 61.872 62.300 -0.088 0.000 0.900 93 V CB 0.988 32.643 31.823 -0.279 0.000 0.983 93 V HN 0.560 nan 8.190 nan 0.000 0.459 94 Y N 4.469 124.728 120.300 -0.069 0.000 2.353 94 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 94 Y C -0.162 175.862 175.900 0.205 0.000 0.972 94 Y CA -0.343 57.871 58.100 0.190 0.000 1.157 94 Y CB 1.159 39.781 38.460 0.270 0.000 1.157 94 Y HN 0.503 nan 8.280 nan 0.000 0.495 95 F N 2.598 122.839 119.950 0.484 0.000 2.422 95 F HA 0.531 5.058 4.527 -0.000 0.000 0.333 95 F C 0.120 175.985 175.800 0.107 0.000 1.095 95 F CA -1.258 56.956 58.000 0.357 0.000 1.038 95 F CB 1.083 40.373 39.000 0.484 0.000 1.156 95 F HN 0.462 nan 8.300 nan 0.000 0.483 96 c N 1.562 120.158 118.600 -0.007 0.000 2.379 96 c HA 0.987 5.557 4.570 -0.000 0.000 0.323 96 c C -0.246 173.775 174.090 -0.115 0.000 1.262 96 c CA -0.588 55.483 56.329 -0.430 0.000 1.581 96 c CB -0.084 41.902 42.510 -0.873 0.000 2.221 96 c HN 1.053 nan 8.230 nan 0.000 0.497 97 A N 3.946 126.644 122.820 -0.203 0.000 2.437 97 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 97 A C -0.699 176.809 177.584 -0.126 0.000 1.173 97 A CA -0.885 50.965 52.037 -0.312 0.000 0.785 97 A CB 1.326 19.704 19.000 -1.036 0.000 1.351 97 A HN 1.052 nan 8.150 nan 0.000 0.431 98 R N 0.404 120.808 120.500 -0.160 0.000 2.514 98 R HA 0.402 4.742 4.340 -0.000 0.000 0.301 98 R C -1.416 174.887 176.300 0.005 0.000 0.962 98 R CA -0.406 55.641 56.100 -0.088 0.000 0.882 98 R CB 1.145 31.251 30.300 -0.324 0.000 1.143 98 R HN 0.820 nan 8.270 nan 0.000 0.452 99 D N 2.300 122.786 120.400 0.143 0.000 2.325 99 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 99 D C 0.972 177.355 176.300 0.138 0.000 1.196 99 D CA 0.130 54.258 54.000 0.213 0.000 0.866 99 D CB 1.140 42.049 40.800 0.183 0.000 1.101 99 D HN 0.707 nan 8.370 nan 0.000 0.476 100 G N 2.859 111.709 108.800 0.083 0.000 2.882 100 G HA2 0.023 3.983 3.960 -0.000 0.000 0.206 100 G HA3 0.023 3.983 3.960 -0.000 0.000 0.206 100 G C -0.071 174.932 174.900 0.172 0.000 1.155 100 G CA -0.105 45.059 45.100 0.107 0.000 0.800 100 G HN 0.548 nan 8.290 nan 0.000 0.524 101 C N -0.790 118.110 119.300 -0.666 0.000 2.832 101 C HA 0.735 5.195 4.460 -0.000 0.000 0.383 101 C C -0.131 174.742 174.990 -0.195 0.000 1.046 101 C CA -0.833 58.052 59.018 -0.221 0.000 1.242 101 C CB 1.054 28.809 27.740 0.025 0.000 1.693 101 C HN 0.265 nan 8.230 nan 0.000 0.497 102 S N 0.586 116.194 115.700 -0.153 0.000 2.720 102 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 102 S C 0.275 174.831 174.600 -0.073 0.000 1.168 102 S CA -0.141 57.994 58.200 -0.109 0.000 0.832 102 S CB 1.679 64.797 63.200 -0.137 0.000 1.166 102 S HN 0.842 nan 8.310 nan 0.000 0.493 103 S N 0.722 116.391 115.700 -0.052 0.000 3.418 103 S HA 0.378 4.848 4.470 -0.000 0.000 0.237 103 S C 0.249 174.823 174.600 -0.044 0.000 1.104 103 S CA 0.734 58.910 58.200 -0.040 0.000 1.206 103 S CB -1.779 61.406 63.200 -0.024 0.000 1.218 103 S HN 0.954 nan 8.310 nan 0.000 0.460 104 G N 1.580 110.408 108.800 0.047 0.000 2.550 104 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 104 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 104 G C -3.510 171.319 174.900 -0.117 0.000 1.402 104 G CA -1.045 44.035 45.100 -0.033 0.000 0.784 104 G HN 0.142 nan 8.290 nan 0.000 0.482 105 P HA 0.134 nan 4.420 nan 0.000 0.262 105 P C -0.295 176.826 177.300 -0.298 0.000 1.199 105 P CA 0.288 63.089 63.100 -0.499 0.000 0.763 105 P CB 1.232 32.281 31.700 -1.085 0.000 0.790 106 D N 2.615 122.882 120.400 -0.222 0.000 2.652 106 D HA -0.060 4.580 4.640 -0.000 0.000 0.261 106 D C -0.174 175.983 176.300 -0.238 0.000 1.024 106 D CA 0.952 54.848 54.000 -0.172 0.000 0.958 106 D CB -0.778 39.965 40.800 -0.095 0.000 1.113 106 D HN 0.320 nan 8.370 nan 0.000 0.471 107 Y N -0.541 119.638 120.300 -0.202 0.000 2.342 107 Y HA 0.417 4.967 4.550 -0.000 0.000 0.334 107 Y C 0.064 175.882 175.900 -0.136 0.000 1.067 107 Y CA -1.249 56.790 58.100 -0.101 0.000 1.128 107 Y CB 1.154 39.519 38.460 -0.159 0.000 1.200 107 Y HN -0.076 nan 8.280 nan 0.000 0.464 108 W N 0.411 121.720 121.300 0.015 0.000 2.240 108 W HA 0.702 5.362 4.660 -0.000 0.000 0.576 108 W C -0.043 176.523 176.519 0.079 0.000 1.811 108 W CA -0.622 56.724 57.345 0.002 0.000 1.962 108 W CB 0.540 29.934 29.460 -0.109 0.000 2.620 108 W HN 0.545 nan 8.180 nan 0.000 0.753 109 G N -0.088 108.991 108.800 0.464 0.000 2.029 109 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 109 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 109 G C -0.599 174.530 174.900 0.381 0.000 1.362 109 G CA -0.176 45.125 45.100 0.335 0.000 1.226 109 G HN 0.527 nan 8.290 nan 0.000 0.599 110 Q N 0.238 120.248 119.800 0.350 0.000 1.920 110 Q HA -0.259 4.081 4.340 -0.000 0.000 0.176 110 Q C 1.135 177.311 176.000 0.293 0.000 2.930 110 Q CA 2.583 58.554 55.803 0.280 0.000 0.210 110 Q CB -1.456 27.383 28.738 0.168 0.000 0.279 110 Q HN 2.615 nan 8.270 nan 0.000 0.368 111 G N -0.335 108.564 108.800 0.165 0.000 2.770 111 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 111 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 111 G C -0.841 174.028 174.900 -0.052 0.000 1.180 111 G CA -0.007 44.967 45.100 -0.210 0.000 0.767 111 G HN 0.557 nan 8.290 nan 0.000 0.646 112 T N 3.123 117.679 114.554 0.003 0.000 2.848 112 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 112 T C -2.698 172.040 174.700 0.063 0.000 0.995 112 T CA -1.535 60.597 62.100 0.054 0.000 0.970 112 T CB 2.145 71.084 68.868 0.119 0.000 0.976 112 T HN 0.470 nan 8.240 nan 0.000 0.441 113 P HA 0.406 nan 4.420 nan 0.000 0.285 113 P C -1.043 176.297 177.300 0.067 0.000 1.259 113 P CA -0.511 62.622 63.100 0.056 0.000 0.794 113 P CB 1.239 32.952 31.700 0.023 0.000 0.940 114 V N 2.074 122.055 119.914 0.111 0.000 2.638 114 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 114 V C -1.061 175.098 176.094 0.109 0.000 1.052 114 V CA -0.274 62.066 62.300 0.067 0.000 0.885 114 V CB 2.100 33.895 31.823 -0.047 0.000 0.999 114 V HN 0.469 nan 8.190 nan 0.000 0.424 115 T N 5.909 120.518 114.554 0.092 0.000 2.833 115 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 115 T C -0.385 174.395 174.700 0.133 0.000 1.015 115 T CA -0.342 61.836 62.100 0.129 0.000 0.963 115 T CB 1.163 70.116 68.868 0.142 0.000 0.955 115 T HN 0.700 nan 8.240 nan 0.000 0.449 116 V N 4.428 124.417 119.914 0.125 0.000 2.408 116 V HA 0.623 4.743 4.120 -0.000 0.000 0.267 116 V C 0.373 176.536 176.094 0.115 0.000 1.047 116 V CA -0.323 62.040 62.300 0.105 0.000 0.937 116 V CB 0.497 32.374 31.823 0.090 0.000 0.999 116 V HN 1.063 nan 8.190 nan 0.000 0.472 117 S N 2.667 118.431 115.700 0.106 0.000 2.541 117 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 117 S C -0.199 174.379 174.600 -0.036 0.000 1.133 117 S CA -0.542 57.696 58.200 0.063 0.000 0.876 117 S CB 1.972 65.266 63.200 0.156 0.000 1.105 117 S HN 0.492 nan 8.310 nan 0.000 0.470 118 S N 1.346 117.003 115.700 -0.071 0.000 3.324 118 S HA 0.611 5.081 4.470 -0.000 0.000 0.229 118 S C -0.083 174.415 174.600 -0.170 0.000 1.417 118 S CA 0.049 58.194 58.200 -0.093 0.000 1.211 118 S CB -1.466 61.697 63.200 -0.061 0.000 1.157 118 S HN 1.370 nan 8.310 nan 0.000 0.491 119 A N 0.956 123.609 122.820 -0.278 0.000 2.491 119 A HA 0.628 4.948 4.320 -0.000 0.000 0.293 119 A C -0.471 176.665 177.584 -0.746 0.000 1.047 119 A CA -0.609 51.106 52.037 -0.537 0.000 0.735 119 A CB 1.380 19.922 19.000 -0.764 0.000 1.281 119 A HN 0.344 nan 8.150 nan 0.000 0.398 120 S N 1.162 116.564 115.700 -0.496 0.000 2.503 120 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 120 S C 0.310 174.887 174.600 -0.037 0.000 1.087 120 S CA -0.047 58.017 58.200 -0.227 0.000 1.042 120 S CB 0.822 63.963 63.200 -0.099 0.000 1.043 120 S HN 1.070 nan 8.310 nan 0.000 0.489 121 T N 4.170 118.832 114.554 0.181 0.000 2.357 121 T HA -0.077 4.273 4.350 -0.000 0.000 0.212 121 T C -0.097 174.743 174.700 0.232 0.000 1.167 121 T CA 1.091 63.366 62.100 0.291 0.000 2.724 121 T CB -0.988 67.971 68.868 0.152 0.000 0.994 121 T HN 0.517 nan 8.240 nan 0.000 0.380 122 K N 2.290 122.902 120.400 0.354 0.000 2.292 122 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 122 K C 0.504 177.330 176.600 0.377 0.000 0.940 122 K CA -0.709 55.742 56.287 0.273 0.000 0.811 122 K CB 1.364 33.989 32.500 0.208 0.000 1.120 122 K HN 0.526 nan 8.250 nan 0.000 0.428 123 G N 3.877 112.836 108.800 0.265 0.000 2.432 123 G HA2 0.262 4.222 3.960 -0.000 0.000 0.257 123 G HA3 0.262 4.222 3.960 -0.000 0.000 0.257 123 G C -2.407 172.610 174.900 0.195 0.000 1.238 123 G CA -1.212 44.057 45.100 0.283 0.000 0.838 123 G HN 0.452 nan 8.290 nan 0.000 0.547 124 P HA 0.142 nan 4.420 nan 0.000 0.271 124 P C -0.186 177.062 177.300 -0.086 0.000 1.233 124 P CA -0.081 63.026 63.100 0.011 0.000 0.764 124 P CB 1.023 32.629 31.700 -0.157 0.000 0.825 125 S N 2.525 118.147 115.700 -0.130 0.000 2.411 125 S HA 0.186 4.656 4.470 -0.000 0.000 0.304 125 S C 0.372 174.532 174.600 -0.733 0.000 1.098 125 S CA -0.529 57.404 58.200 -0.445 0.000 1.068 125 S CB -0.155 62.759 63.200 -0.477 0.000 1.032 125 S HN 0.171 nan 8.310 nan 0.000 0.511 126 V N 5.769 125.339 119.914 -0.574 0.000 2.338 126 V HA 0.276 4.396 4.120 -0.000 0.000 0.255 126 V C -0.401 175.462 176.094 -0.385 0.000 1.082 126 V CA -0.333 61.732 62.300 -0.391 0.000 0.951 126 V CB -0.944 30.742 31.823 -0.228 0.000 1.102 126 V HN 0.657 nan 8.190 nan 0.000 0.489 127 F N 6.567 126.523 119.950 0.009 0.000 2.410 127 F HA 0.480 5.007 4.527 -0.000 0.000 0.349 127 F C -1.924 173.891 175.800 0.024 0.000 1.117 127 F CA -2.923 55.087 58.000 0.017 0.000 1.104 127 F CB 1.117 40.130 39.000 0.023 0.000 1.122 127 F HN 0.292 nan 8.300 nan 0.000 0.483 128 P HA 0.123 nan 4.420 nan 0.000 0.276 128 P C -0.643 176.748 177.300 0.151 0.000 1.235 128 P CA -0.069 63.118 63.100 0.145 0.000 0.772 128 P CB 0.805 32.580 31.700 0.124 0.000 0.871 129 L N 2.750 124.064 121.223 0.152 0.000 2.282 129 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 129 L C 0.847 177.788 176.870 0.119 0.000 1.075 129 L CA -0.644 54.269 54.840 0.122 0.000 0.839 129 L CB 0.382 42.507 42.059 0.111 0.000 1.219 129 L HN 0.361 nan 8.230 nan 0.000 0.434 130 A N 6.225 129.105 122.820 0.100 0.000 2.327 130 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 130 A C -2.231 175.403 177.584 0.083 0.000 1.127 130 A CA -1.335 50.762 52.037 0.101 0.000 0.810 130 A CB 0.106 19.162 19.000 0.093 0.000 1.066 130 A HN 0.396 nan 8.150 nan 0.000 0.492 131 P HA 0.167 nan 4.420 nan 0.000 0.271 131 P C 0.035 177.390 177.300 0.092 0.000 1.218 131 P CA 0.026 63.173 63.100 0.080 0.000 0.780 131 P CB 0.962 32.712 31.700 0.083 0.000 0.901 132 S N 0.680 116.430 115.700 0.084 0.000 2.713 132 S HA 0.290 4.759 4.470 -0.000 0.000 0.283 132 S C 1.301 175.961 174.600 0.101 0.000 1.161 132 S CA -0.088 58.157 58.200 0.076 0.000 0.999 132 S CB 0.367 63.596 63.200 0.049 0.000 1.039 132 S HN 0.420 nan 8.310 nan 0.000 0.548 133 S N 0.937 116.671 115.700 0.057 0.000 2.528 133 S HA 0.140 4.610 4.470 -0.000 0.000 0.219 133 S C 0.637 175.244 174.600 0.012 0.000 0.985 133 S CA 0.013 58.221 58.200 0.013 0.000 0.914 133 S CB -0.344 62.831 63.200 -0.042 0.000 0.776 133 S HN 0.689 nan 8.310 nan 0.000 0.526 134 K N 3.147 123.561 120.400 0.024 0.000 2.363 134 K HA 0.132 4.452 4.320 -0.000 0.000 0.289 134 K C -0.252 176.363 176.600 0.026 0.000 1.063 134 K CA -0.012 56.285 56.287 0.017 0.000 0.967 134 K CB 0.207 32.717 32.500 0.016 0.000 0.987 134 K HN 0.159 nan 8.250 nan 0.000 0.473 135 S N 3.870 119.582 115.700 0.021 0.000 2.457 135 S HA 0.028 4.498 4.470 -0.000 0.000 0.294 135 S C -0.479 174.135 174.600 0.024 0.000 1.201 135 S CA -0.367 57.850 58.200 0.028 0.000 1.112 135 S CB 0.035 63.246 63.200 0.018 0.000 1.018 135 S HN 0.561 nan 8.310 nan 0.000 0.511 136 T N 5.586 120.156 114.554 0.028 0.000 2.743 136 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 136 T C 1.324 176.034 174.700 0.018 0.000 0.945 136 T CA -0.193 61.920 62.100 0.021 0.000 1.030 136 T CB 1.048 69.928 68.868 0.021 0.000 0.912 136 T HN 0.809 nan 8.240 nan 0.000 0.483 137 S N 2.738 118.446 115.700 0.014 0.000 2.220 137 S HA -0.335 4.135 4.470 -0.000 0.000 0.222 137 S C 1.583 176.189 174.600 0.010 0.000 1.257 137 S CA 2.685 60.892 58.200 0.010 0.000 1.822 137 S CB -1.177 62.028 63.200 0.008 0.000 2.557 137 S HN 1.574 nan 8.310 nan 0.000 0.609 138 G N -0.852 107.955 108.800 0.012 0.000 2.276 138 G HA2 0.153 4.112 3.960 -0.000 0.000 0.177 138 G HA3 0.153 4.112 3.960 -0.000 0.000 0.177 138 G C 0.264 175.169 174.900 0.009 0.000 1.017 138 G CA 0.287 45.395 45.100 0.013 0.000 0.750 138 G HN 1.302 nan 8.290 nan 0.000 0.506 139 G N 1.164 109.968 108.800 0.007 0.000 3.379 139 G HA2 0.522 4.481 3.960 -0.000 0.000 0.253 139 G HA3 0.522 4.481 3.960 -0.000 0.000 0.253 139 G C 1.216 176.115 174.900 -0.002 0.000 1.262 139 G CA 1.734 46.834 45.100 0.000 0.000 0.959 139 G HN 2.037 nan 8.290 nan 0.000 0.524 140 T N -2.560 111.998 114.554 0.007 0.000 14.123 140 T HA -0.126 4.224 4.350 -0.000 0.000 0.422 140 T C 0.658 175.365 174.700 0.011 0.000 1.439 140 T CA 1.118 63.224 62.100 0.009 0.000 2.346 140 T CB -1.274 67.588 68.868 -0.011 0.000 2.754 140 T HN 1.696 nan 8.240 nan 0.000 0.247 141 A N 1.172 123.985 122.820 -0.011 0.000 2.389 141 A HA 1.021 5.341 4.320 -0.000 0.000 0.293 141 A C -0.022 177.532 177.584 -0.051 0.000 1.186 141 A CA -0.281 51.748 52.037 -0.013 0.000 0.828 141 A CB 1.598 20.594 19.000 -0.008 0.000 1.369 141 A HN 2.421 nan 8.150 nan 0.000 0.446 142 A N 0.060 122.852 122.820 -0.047 0.000 2.480 142 A HA 0.598 4.918 4.320 -0.000 0.000 0.289 142 A C -0.946 176.603 177.584 -0.058 0.000 1.044 142 A CA -0.195 51.795 52.037 -0.079 0.000 0.761 142 A CB 0.377 19.355 19.000 -0.036 0.000 1.289 142 A HN 2.090 nan 8.150 nan 0.000 0.401 143 L N 0.630 121.785 121.223 -0.114 0.000 2.333 143 L HA 1.116 5.456 4.340 -0.000 0.000 0.263 143 L C 0.111 176.972 176.870 -0.016 0.000 1.014 143 L CA -0.324 54.491 54.840 -0.041 0.000 0.820 143 L CB 2.170 44.214 42.059 -0.025 0.000 1.352 143 L HN 1.167 nan 8.230 nan 0.000 0.421 144 G N -0.580 108.318 108.800 0.164 0.000 2.634 144 G HA2 0.576 4.536 3.960 -0.000 0.000 0.309 144 G HA3 0.576 4.536 3.960 -0.000 0.000 0.309 144 G C -1.995 173.140 174.900 0.391 0.000 1.299 144 G CA -0.554 44.755 45.100 0.349 0.000 0.798 144 G HN 0.782 nan 8.290 nan 0.000 0.490 145 c N -0.299 118.500 118.600 0.332 0.000 2.482 145 c HA 0.623 5.193 4.570 -0.000 0.000 0.317 145 c C -0.449 173.713 174.090 0.120 0.000 1.197 145 c CA -0.559 55.860 56.329 0.151 0.000 1.432 145 c CB 0.603 43.097 42.510 -0.027 0.000 2.062 145 c HN 0.747 nan 8.230 nan 0.000 0.471 146 L N 5.251 126.548 121.223 0.123 0.000 2.268 146 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 146 L C -0.273 176.661 176.870 0.107 0.000 1.064 146 L CA 0.377 55.297 54.840 0.134 0.000 0.824 146 L CB 0.709 42.882 42.059 0.190 0.000 1.202 146 L HN 0.533 nan 8.230 nan 0.000 0.433 147 V N 5.908 125.859 119.914 0.061 0.000 2.222 147 V HA 0.282 4.402 4.120 -0.000 0.000 0.253 147 V C 0.475 176.635 176.094 0.110 0.000 1.210 147 V CA -0.477 61.820 62.300 -0.005 0.000 1.079 147 V CB -0.272 31.478 31.823 -0.121 0.000 1.265 147 V HN 0.702 nan 8.190 nan 0.000 0.494 148 K N 2.761 123.248 120.400 0.146 0.000 2.130 148 K HA 0.258 4.578 4.320 -0.000 0.000 0.268 148 K C -0.151 176.598 176.600 0.248 0.000 0.983 148 K CA -0.519 55.915 56.287 0.245 0.000 0.893 148 K CB 0.718 33.430 32.500 0.352 0.000 1.066 148 K HN 0.608 nan 8.250 nan 0.000 0.450 149 D N 2.434 122.984 120.400 0.250 0.000 2.956 149 D HA -0.214 4.425 4.640 -0.000 0.000 0.240 149 D C -1.068 175.388 176.300 0.259 0.000 1.141 149 D CA 1.219 55.335 54.000 0.193 0.000 0.820 149 D CB -0.840 40.055 40.800 0.158 0.000 0.988 149 D HN 0.514 nan 8.370 nan 0.000 0.417 150 Y N -1.133 119.238 120.300 0.118 0.000 2.730 150 Y HA 0.832 5.382 4.550 -0.000 0.000 0.325 150 Y C -0.757 175.337 175.900 0.323 0.000 1.132 150 Y CA -1.363 56.815 58.100 0.129 0.000 1.206 150 Y CB 1.483 39.854 38.460 -0.148 0.000 1.390 150 Y HN -0.006 nan 8.280 nan 0.000 0.555 151 F N 0.566 120.737 119.950 0.369 0.000 2.740 151 F HA 0.493 5.020 4.527 -0.000 0.000 0.312 151 F C -3.019 173.108 175.800 0.543 0.000 1.121 151 F CA -1.848 56.353 58.000 0.335 0.000 0.977 151 F CB 1.882 41.004 39.000 0.204 0.000 1.265 151 F HN 0.381 nan 8.300 nan 0.000 0.443 152 P HA 0.213 nan 4.420 nan 0.000 0.282 152 P C -1.328 175.831 177.300 -0.234 0.000 1.287 152 P CA -0.314 62.297 63.100 -0.814 0.000 0.792 152 P CB 0.646 31.929 31.700 -0.696 0.000 1.163 153 Q N 0.757 120.246 119.800 -0.519 0.000 2.428 153 Q HA 0.168 4.508 4.340 -0.000 0.000 0.276 153 Q C -2.029 173.894 176.000 -0.130 0.000 1.059 153 Q CA -0.267 55.331 55.803 -0.340 0.000 0.923 153 Q CB -0.654 27.725 28.738 -0.598 0.000 1.283 153 Q HN 0.306 nan 8.270 nan 0.000 0.447 154 P HA 0.456 nan 4.420 nan 0.000 0.292 154 P C -1.362 175.902 177.300 -0.059 0.000 1.304 154 P CA -0.618 62.448 63.100 -0.057 0.000 0.848 154 P CB 1.210 32.878 31.700 -0.053 0.000 1.260 155 V N -0.738 119.079 119.914 -0.161 0.000 2.962 155 V HA 0.461 4.580 4.120 -0.000 0.000 0.313 155 V C -0.394 175.607 176.094 -0.156 0.000 1.099 155 V CA -0.388 61.754 62.300 -0.264 0.000 0.971 155 V CB 2.332 33.758 31.823 -0.662 0.000 1.028 155 V HN 0.543 nan 8.190 nan 0.000 0.430 156 T N 2.701 117.178 114.554 -0.129 0.000 2.963 156 T HA 0.387 4.737 4.350 -0.000 0.000 0.343 156 T C -0.507 174.128 174.700 -0.109 0.000 1.146 156 T CA -0.233 61.815 62.100 -0.088 0.000 1.016 156 T CB 0.789 69.623 68.868 -0.058 0.000 1.046 156 T HN 0.320 nan 8.240 nan 0.000 0.496 157 V N 3.566 123.417 119.914 -0.104 0.000 2.259 157 V HA 0.324 4.444 4.120 -0.000 0.000 0.267 157 V C 0.408 176.424 176.094 -0.131 0.000 1.051 157 V CA -0.574 61.633 62.300 -0.155 0.000 0.830 157 V CB 0.338 32.065 31.823 -0.161 0.000 1.080 157 V HN 0.818 nan 8.190 nan 0.000 0.467 158 S N 3.042 118.657 115.700 -0.143 0.000 2.616 158 S HA 0.579 5.049 4.470 -0.000 0.000 0.277 158 S C -0.849 173.653 174.600 -0.163 0.000 1.234 158 S CA -0.512 57.655 58.200 -0.055 0.000 1.028 158 S CB 1.066 64.255 63.200 -0.018 0.000 0.988 158 S HN 0.649 nan 8.310 nan 0.000 0.522 159 W N 1.698 123.009 121.300 0.018 0.000 2.376 159 W HA 0.427 5.087 4.660 -0.000 0.000 0.312 159 W C -0.051 176.498 176.519 0.051 0.000 1.060 159 W CA -0.360 57.008 57.345 0.037 0.000 1.221 159 W CB 0.204 29.686 29.460 0.036 0.000 1.281 159 W HN 0.685 nan 8.180 nan 0.000 0.456 160 N N 2.090 120.937 118.700 0.245 0.000 2.746 160 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 160 N C 0.442 176.013 175.510 0.101 0.000 1.055 160 N CA 1.400 54.556 53.050 0.177 0.000 0.699 160 N CB -1.749 36.873 38.487 0.225 0.000 0.919 160 N HN 0.503 nan 8.380 nan 0.000 0.548 161 S N -1.750 113.982 115.700 0.052 0.000 3.521 161 S HA -0.202 4.268 4.470 -0.000 0.000 0.328 161 S C 1.215 175.841 174.600 0.044 0.000 1.165 161 S CA 1.993 60.210 58.200 0.028 0.000 0.941 161 S CB -1.486 61.726 63.200 0.021 0.000 0.951 161 S HN 2.187 nan 8.310 nan 0.000 0.539 162 G N -0.937 107.908 108.800 0.075 0.000 2.136 162 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.242 162 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.242 162 G C 0.917 175.869 174.900 0.088 0.000 0.989 162 G CA 1.003 46.155 45.100 0.087 0.000 0.682 162 G HN 1.805 nan 8.290 nan 0.000 0.522 163 A N -1.113 121.765 122.820 0.097 0.000 1.968 163 A HA 0.479 4.799 4.320 -0.000 0.000 0.217 163 A C 1.296 178.939 177.584 0.098 0.000 1.169 163 A CA 1.614 53.702 52.037 0.085 0.000 0.638 163 A CB 0.072 19.120 19.000 0.080 0.000 0.812 163 A HN 1.334 nan 8.150 nan 0.000 0.446 164 L N 1.761 123.070 121.223 0.143 0.000 2.257 164 L HA 0.524 4.864 4.340 -0.000 0.000 0.290 164 L C 0.059 176.988 176.870 0.098 0.000 1.044 164 L CA 0.458 55.376 54.840 0.130 0.000 0.810 164 L CB 0.898 43.078 42.059 0.202 0.000 1.193 164 L HN 0.322 nan 8.230 nan 0.000 0.425 165 T N -0.061 114.517 114.554 0.041 0.000 2.901 165 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 165 T C 0.619 175.308 174.700 -0.019 0.000 1.084 165 T CA -0.056 62.057 62.100 0.023 0.000 1.008 165 T CB 1.479 70.365 68.868 0.031 0.000 1.170 165 T HN 0.530 nan 8.240 nan 0.000 0.509 166 S N -0.312 115.376 115.700 -0.019 0.000 2.852 166 S HA -0.257 4.213 4.470 -0.000 0.000 0.286 166 S C 1.745 176.302 174.600 -0.071 0.000 1.324 166 S CA 1.640 59.818 58.200 -0.038 0.000 1.274 166 S CB -1.764 61.417 63.200 -0.031 0.000 1.561 166 S HN 1.383 nan 8.310 nan 0.000 0.735 167 G N 0.425 109.166 108.800 -0.098 0.000 2.422 167 G HA2 0.145 4.105 3.960 -0.000 0.000 0.218 167 G HA3 0.145 4.105 3.960 -0.000 0.000 0.218 167 G C 0.498 175.303 174.900 -0.158 0.000 1.140 167 G CA 0.838 45.850 45.100 -0.146 0.000 0.775 167 G HN 0.597 nan 8.290 nan 0.000 0.545 168 V N 0.784 120.608 119.914 -0.150 0.000 2.655 168 V HA 0.299 4.419 4.120 -0.000 0.000 0.300 168 V C -0.117 176.013 176.094 0.059 0.000 1.044 168 V CA -0.064 62.166 62.300 -0.118 0.000 1.095 168 V CB 1.111 32.909 31.823 -0.041 0.000 0.952 168 V HN 0.423 nan 8.190 nan 0.000 0.485 169 H N 2.337 121.376 119.070 -0.051 0.000 3.021 169 H HA 0.322 4.878 4.556 -0.000 0.000 0.293 169 H C -0.271 175.060 175.328 0.004 0.000 1.244 169 H CA -0.332 55.672 56.048 -0.074 0.000 1.596 169 H CB 1.038 30.721 29.762 -0.130 0.000 1.720 169 H HN 0.712 nan 8.280 nan 0.000 0.537 170 T N 4.622 119.104 114.554 -0.121 0.000 2.743 170 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 170 T C 0.071 174.637 174.700 -0.224 0.000 0.945 170 T CA -0.285 61.788 62.100 -0.045 0.000 1.030 170 T CB -0.295 68.615 68.868 0.070 0.000 0.912 170 T HN 0.285 nan 8.240 nan 0.000 0.483 171 F N 5.426 125.240 119.950 -0.227 0.000 2.440 171 F HA 0.389 4.916 4.527 -0.000 0.000 0.323 171 F C -1.259 174.497 175.800 -0.074 0.000 1.192 171 F CA -1.945 55.936 58.000 -0.198 0.000 1.252 171 F CB 0.375 39.298 39.000 -0.128 0.000 1.214 171 F HN 0.467 nan 8.300 nan 0.000 0.578 172 P HA 0.123 nan 4.420 nan 0.000 0.269 172 P C -1.065 176.324 177.300 0.148 0.000 1.209 172 P CA -0.398 62.767 63.100 0.108 0.000 0.776 172 P CB 0.351 32.108 31.700 0.095 0.000 0.876 173 A N 2.654 125.552 122.820 0.129 0.000 2.462 173 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 173 A C 0.054 177.742 177.584 0.173 0.000 1.076 173 A CA -0.342 51.799 52.037 0.172 0.000 0.773 173 A CB 0.081 19.186 19.000 0.175 0.000 1.010 173 A HN 0.453 nan 8.150 nan 0.000 0.493 174 V N 3.889 123.895 119.914 0.152 0.000 2.465 174 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 174 V C -0.289 175.854 176.094 0.082 0.000 1.045 174 V CA -0.659 61.704 62.300 0.105 0.000 0.938 174 V CB 1.155 33.009 31.823 0.051 0.000 0.986 174 V HN 0.825 nan 8.190 nan 0.000 0.467 175 L N 7.933 129.169 121.223 0.021 0.000 2.334 175 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 175 L C 0.385 177.140 176.870 -0.192 0.000 1.108 175 L CA 0.413 55.103 54.840 -0.250 0.000 0.875 175 L CB 0.469 42.411 42.059 -0.196 0.000 1.246 175 L HN 0.766 nan 8.230 nan 0.000 0.439 176 Q N 2.471 122.147 119.800 -0.207 0.000 2.417 176 Q HA 0.178 4.517 4.340 -0.000 0.000 0.241 176 Q C 1.329 177.258 176.000 -0.119 0.000 1.008 176 Q CA -0.087 55.643 55.803 -0.121 0.000 0.901 176 Q CB 0.576 29.260 28.738 -0.089 0.000 1.259 176 Q HN 0.671 nan 8.270 nan 0.000 0.489 177 S N 0.917 116.573 115.700 -0.073 0.000 2.380 177 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 177 S C 1.842 176.403 174.600 -0.065 0.000 1.043 177 S CA 1.760 59.925 58.200 -0.058 0.000 1.038 177 S CB -0.324 62.853 63.200 -0.038 0.000 0.872 177 S HN 0.692 nan 8.310 nan 0.000 0.456 178 S N 0.478 116.138 115.700 -0.067 0.000 2.409 178 S HA -0.151 4.319 4.470 -0.000 0.000 0.237 178 S C 1.925 176.469 174.600 -0.093 0.000 1.060 178 S CA 1.297 59.457 58.200 -0.067 0.000 1.052 178 S CB -1.030 62.133 63.200 -0.061 0.000 0.871 178 S HN 0.971 nan 8.310 nan 0.000 0.465 179 G N -0.253 108.474 108.800 -0.121 0.000 2.175 179 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 179 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 179 G C -0.198 174.622 174.900 -0.134 0.000 0.982 179 G CA 0.108 45.126 45.100 -0.136 0.000 0.641 179 G HN 0.391 nan 8.290 nan 0.000 0.527 180 L N 0.512 121.651 121.223 -0.140 0.000 2.343 180 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 180 L C 0.716 177.392 176.870 -0.323 0.000 1.056 180 L CA -1.260 53.523 54.840 -0.094 0.000 0.804 180 L CB 0.732 42.785 42.059 -0.010 0.000 1.203 180 L HN 0.167 nan 8.230 nan 0.000 0.440 181 Y N 0.196 120.326 120.300 -0.283 0.000 2.286 181 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 181 Y C 0.464 176.190 175.900 -0.290 0.000 1.351 181 Y CA -0.245 57.578 58.100 -0.461 0.000 1.640 181 Y CB 0.921 38.737 38.460 -1.072 0.000 1.560 181 Y HN 0.496 nan 8.280 nan 0.000 0.574 182 S N 0.562 116.312 115.700 0.083 0.000 2.584 182 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 182 S C -1.531 173.255 174.600 0.310 0.000 1.162 182 S CA -0.913 57.457 58.200 0.284 0.000 0.951 182 S CB 0.917 64.213 63.200 0.160 0.000 1.108 182 S HN 0.538 nan 8.310 nan 0.000 0.464 183 L N 0.246 121.680 121.223 0.353 0.000 2.421 183 L HA 1.056 5.396 4.340 -0.000 0.000 0.267 183 L C -0.117 176.831 176.870 0.130 0.000 1.036 183 L CA -0.396 54.564 54.840 0.200 0.000 0.829 183 L CB 0.790 42.948 42.059 0.166 0.000 1.437 183 L HN 0.494 nan 8.230 nan 0.000 0.488 184 S N -1.040 114.736 115.700 0.127 0.000 2.541 184 S HA 0.676 5.145 4.470 -0.000 0.000 0.271 184 S C -1.007 173.717 174.600 0.208 0.000 1.133 184 S CA -0.641 57.632 58.200 0.121 0.000 0.876 184 S CB 1.731 64.948 63.200 0.029 0.000 1.105 184 S HN 0.719 nan 8.310 nan 0.000 0.470 185 S N 1.450 117.296 115.700 0.243 0.000 2.472 185 S HA 0.715 5.185 4.470 -0.000 0.000 0.303 185 S C -0.916 173.907 174.600 0.371 0.000 1.099 185 S CA -0.566 57.853 58.200 0.365 0.000 1.077 185 S CB 1.090 64.631 63.200 0.567 0.000 1.031 185 S HN 0.498 nan 8.310 nan 0.000 0.487 186 V N 3.538 123.612 119.914 0.267 0.000 2.409 186 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 186 V C -0.286 175.743 176.094 -0.108 0.000 1.017 186 V CA -0.831 61.535 62.300 0.110 0.000 0.841 186 V CB 1.481 33.404 31.823 0.168 0.000 1.003 186 V HN 0.603 nan 8.190 nan 0.000 0.426 187 V N 5.018 124.657 119.914 -0.458 0.000 2.348 187 V HA 0.384 4.504 4.120 -0.000 0.000 0.270 187 V C 0.510 176.335 176.094 -0.449 0.000 1.037 187 V CA 0.364 62.287 62.300 -0.629 0.000 0.872 187 V CB 1.520 32.602 31.823 -1.234 0.000 1.002 187 V HN 0.985 nan 8.190 nan 0.000 0.464 188 T N 7.579 121.969 114.554 -0.273 0.000 2.782 188 T HA 0.435 4.784 4.350 -0.000 0.000 0.298 188 T C -0.177 174.409 174.700 -0.190 0.000 0.944 188 T CA -0.061 61.930 62.100 -0.181 0.000 1.001 188 T CB 0.524 69.334 68.868 -0.098 0.000 0.932 188 T HN 0.874 nan 8.240 nan 0.000 0.524 189 V N 1.808 121.601 119.914 -0.201 0.000 2.864 189 V HA 0.771 4.890 4.120 -0.000 0.000 0.314 189 V C -2.905 173.136 176.094 -0.088 0.000 1.073 189 V CA -3.490 58.708 62.300 -0.170 0.000 0.956 189 V CB 1.738 33.401 31.823 -0.266 0.000 1.023 189 V HN 0.336 nan 8.190 nan 0.000 0.435 190 P HA 0.112 nan 4.420 nan 0.000 0.263 190 P C 0.964 178.242 177.300 -0.037 0.000 1.195 190 P CA 0.459 63.542 63.100 -0.029 0.000 0.762 190 P CB 1.166 32.858 31.700 -0.013 0.000 0.799 191 S N 2.931 118.617 115.700 -0.023 0.000 2.387 191 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 191 S C 1.803 176.349 174.600 -0.090 0.000 1.035 191 S CA 2.079 60.259 58.200 -0.033 0.000 1.014 191 S CB -0.619 62.642 63.200 0.102 0.000 0.836 191 S HN 0.492 nan 8.310 nan 0.000 0.466 192 S N 0.966 116.666 115.700 -0.000 0.000 2.401 192 S HA -0.221 4.249 4.470 -0.000 0.000 0.236 192 S C 2.087 176.661 174.600 -0.044 0.000 1.058 192 S CA 1.826 60.032 58.200 0.009 0.000 1.151 192 S CB -1.244 61.964 63.200 0.013 0.000 1.049 192 S HN 0.678 nan 8.310 nan 0.000 0.432 193 S N 0.638 116.315 115.700 -0.039 0.000 2.400 193 S HA -0.060 4.410 4.470 -0.000 0.000 0.232 193 S C 0.677 175.249 174.600 -0.047 0.000 1.025 193 S CA 0.272 58.464 58.200 -0.013 0.000 0.993 193 S CB -0.561 62.670 63.200 0.051 0.000 0.808 193 S HN 0.303 nan 8.310 nan 0.000 0.478 194 L N 2.018 123.151 121.223 -0.151 0.000 2.638 194 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 194 L C 1.161 177.882 176.870 -0.248 0.000 1.147 194 L CA 1.198 55.905 54.840 -0.222 0.000 0.941 194 L CB -0.211 41.562 42.059 -0.477 0.000 1.251 194 L HN 0.369 nan 8.230 nan 0.000 0.479 195 G N 1.970 110.713 108.800 -0.095 0.000 2.195 195 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.224 195 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.224 195 G C 0.805 175.679 174.900 -0.043 0.000 0.990 195 G CA 0.675 45.753 45.100 -0.037 0.000 0.639 195 G HN 0.888 nan 8.290 nan 0.000 0.514 196 T N -2.543 111.973 114.554 -0.064 0.000 3.051 196 T HA 0.417 4.767 4.350 -0.000 0.000 0.255 196 T C 0.945 175.574 174.700 -0.118 0.000 1.085 196 T CA 1.300 63.362 62.100 -0.063 0.000 1.109 196 T CB 0.491 69.333 68.868 -0.043 0.000 0.921 196 T HN 0.461 nan 8.240 nan 0.000 0.488 197 Q N 0.362 120.034 119.800 -0.214 0.000 2.297 197 Q HA 0.452 4.792 4.340 -0.000 0.000 0.269 197 Q C -1.081 174.608 176.000 -0.519 0.000 1.051 197 Q CA -0.499 55.076 55.803 -0.380 0.000 0.869 197 Q CB 2.157 30.598 28.738 -0.494 0.000 1.346 197 Q HN 0.145 nan 8.270 nan 0.000 0.457 198 T N 1.937 116.223 114.554 -0.446 0.000 3.336 198 T HA 0.352 4.702 4.350 -0.000 0.000 0.384 198 T C -1.164 173.413 174.700 -0.205 0.000 1.704 198 T CA -0.238 61.695 62.100 -0.279 0.000 1.334 198 T CB -0.662 68.139 68.868 -0.112 0.000 1.131 198 T HN 0.330 nan 8.240 nan 0.000 0.684 199 Y N 4.472 124.840 120.300 0.113 0.000 2.697 199 Y HA 0.264 4.814 4.550 -0.000 0.000 0.349 199 Y C 0.711 176.774 175.900 0.271 0.000 1.120 199 Y CA -0.722 57.515 58.100 0.228 0.000 1.468 199 Y CB 0.232 38.824 38.460 0.221 0.000 1.182 199 Y HN 0.365 nan 8.280 nan 0.000 0.525 200 I N 6.035 126.822 120.570 0.363 0.000 2.410 200 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 200 I C -0.463 175.626 176.117 -0.047 0.000 1.009 200 I CA -0.937 60.450 61.300 0.146 0.000 1.111 200 I CB 0.596 38.637 38.000 0.068 0.000 1.262 200 I HN 0.720 nan 8.210 nan 0.000 0.443 201 c N 6.975 125.367 118.600 -0.345 0.000 2.394 201 c HA 0.520 5.090 4.570 -0.000 0.000 0.362 201 c C -0.071 173.742 174.090 -0.461 0.000 1.268 201 c CA -0.699 55.136 56.329 -0.823 0.000 1.828 201 c CB -0.452 41.219 42.510 -1.398 0.000 2.442 201 c HN 0.738 nan 8.230 nan 0.000 0.549 202 N N 4.197 122.662 118.700 -0.392 0.000 2.527 202 N HA 0.327 5.067 4.740 -0.000 0.000 0.236 202 N C -0.655 174.722 175.510 -0.223 0.000 0.999 202 N CA -0.228 52.686 53.050 -0.227 0.000 0.935 202 N CB 1.683 40.086 38.487 -0.139 0.000 1.132 202 N HN 0.642 nan 8.380 nan 0.000 0.511 203 V N 2.213 122.005 119.914 -0.204 0.000 2.509 203 V HA 0.314 4.433 4.120 -0.000 0.000 0.284 203 V C 0.483 176.499 176.094 -0.130 0.000 1.047 203 V CA -0.733 61.456 62.300 -0.186 0.000 0.952 203 V CB 1.405 33.110 31.823 -0.198 0.000 0.988 203 V HN 0.674 nan 8.190 nan 0.000 0.469 204 N N 2.124 120.756 118.700 -0.113 0.000 2.519 204 N HA 0.200 4.940 4.740 -0.000 0.000 0.286 204 N C -1.335 174.169 175.510 -0.010 0.000 1.079 204 N CA -0.517 52.497 53.050 -0.060 0.000 0.878 204 N CB 1.110 39.566 38.487 -0.051 0.000 1.375 204 N HN 0.829 nan 8.380 nan 0.000 0.514 205 H N 4.086 123.077 119.070 -0.131 0.000 2.482 205 H HA 0.289 4.845 4.556 -0.000 0.000 0.231 205 H C 1.033 176.325 175.328 -0.061 0.000 1.612 205 H CA -0.182 55.795 56.048 -0.119 0.000 1.279 205 H CB 0.154 29.839 29.762 -0.129 0.000 1.562 205 H HN 0.610 nan 8.280 nan 0.000 0.553 206 K N 1.912 122.306 120.400 -0.009 0.000 2.067 206 K HA -0.215 4.105 4.320 -0.000 0.000 0.226 206 K C -0.874 175.609 176.600 -0.196 0.000 1.046 206 K CA 2.465 58.705 56.287 -0.079 0.000 0.967 206 K CB -0.822 31.662 32.500 -0.028 0.000 0.749 206 K HN 0.446 nan 8.250 nan 0.000 0.456 207 P HA -0.057 nan 4.420 nan 0.000 0.228 207 P C 0.497 177.592 177.300 -0.342 0.000 1.151 207 P CA 1.319 64.255 63.100 -0.273 0.000 0.770 207 P CB 0.237 31.845 31.700 -0.154 0.000 0.786 208 S N -1.670 113.706 115.700 -0.539 0.000 2.524 208 S HA 0.046 4.516 4.470 -0.000 0.000 0.215 208 S C 0.655 175.163 174.600 -0.153 0.000 0.986 208 S CA -0.403 57.633 58.200 -0.273 0.000 0.911 208 S CB -0.917 62.158 63.200 -0.208 0.000 0.805 208 S HN 0.262 nan 8.310 nan 0.000 0.501 209 N N 2.286 120.884 118.700 -0.169 0.000 2.686 209 N HA -0.150 4.590 4.740 -0.000 0.000 0.261 209 N C -1.343 174.125 175.510 -0.069 0.000 1.001 209 N CA 0.548 53.538 53.050 -0.101 0.000 0.764 209 N CB -0.563 37.883 38.487 -0.068 0.000 0.898 209 N HN 0.209 nan 8.380 nan 0.000 0.544 210 T N 2.215 116.731 114.554 -0.062 0.000 2.929 210 T HA 0.170 4.520 4.350 -0.000 0.000 0.331 210 T C 0.030 174.713 174.700 -0.028 0.000 1.120 210 T CA -0.535 61.550 62.100 -0.026 0.000 0.973 210 T CB 0.616 69.496 68.868 0.019 0.000 1.036 210 T HN 0.188 nan 8.240 nan 0.000 0.502 211 K N 2.112 122.488 120.400 -0.040 0.000 2.292 211 K HA 0.614 4.934 4.320 -0.000 0.000 0.270 211 K C -1.017 175.548 176.600 -0.060 0.000 1.062 211 K CA -0.797 55.459 56.287 -0.051 0.000 0.916 211 K CB 1.149 33.622 32.500 -0.045 0.000 1.166 211 K HN 0.179 nan 8.250 nan 0.000 0.458 212 V N 3.319 123.185 119.914 -0.079 0.000 2.407 212 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 212 V C -0.831 175.199 176.094 -0.106 0.000 1.018 212 V CA -0.831 61.415 62.300 -0.090 0.000 0.842 212 V CB 1.522 33.279 31.823 -0.110 0.000 0.996 212 V HN 0.738 nan 8.190 nan 0.000 0.426 213 D N 3.824 124.171 120.400 -0.087 0.000 2.177 213 D HA 0.565 5.205 4.640 -0.000 0.000 0.247 213 D C -0.284 175.967 176.300 -0.081 0.000 1.063 213 D CA -0.323 53.622 54.000 -0.092 0.000 0.867 213 D CB 2.074 42.836 40.800 -0.063 0.000 1.168 213 D HN 0.388 nan 8.370 nan 0.000 0.445 214 K N 1.397 121.741 120.400 -0.095 0.000 2.541 214 K HA 0.306 4.626 4.320 -0.000 0.000 0.250 214 K C -0.639 175.952 176.600 -0.015 0.000 0.950 214 K CA -0.659 55.595 56.287 -0.056 0.000 0.805 214 K CB 1.340 33.802 32.500 -0.064 0.000 1.166 214 K HN 0.167 nan 8.250 nan 0.000 0.430 215 R N 2.248 122.763 120.500 0.024 0.000 2.421 215 R HA 0.132 4.472 4.340 -0.000 0.000 0.305 215 R C -0.457 175.910 176.300 0.112 0.000 1.039 215 R CA -0.306 55.835 56.100 0.069 0.000 1.003 215 R CB 0.396 30.729 30.300 0.055 0.000 0.959 215 R HN 0.206 nan 8.270 nan 0.000 0.427 216 V N 3.482 123.513 119.914 0.195 0.000 2.270 216 V HA 0.158 4.278 4.120 -0.000 0.000 0.263 216 V C 0.286 176.510 176.094 0.215 0.000 1.066 216 V CA -0.350 62.089 62.300 0.232 0.000 0.857 216 V CB 0.492 32.522 31.823 0.344 0.000 1.099 216 V HN 0.722 nan 8.190 nan 0.000 0.476 217 E N 6.081 126.369 120.200 0.148 0.000 2.183 217 E HA 0.512 4.862 4.350 -0.000 0.000 0.271 217 E C -2.555 174.111 176.600 0.109 0.000 0.919 217 E CA -2.412 54.058 56.400 0.117 0.000 0.781 217 E CB 2.108 31.857 29.700 0.082 0.000 1.140 217 E HN 0.391 nan 8.360 nan 0.000 0.402 218 P HA -0.053 nan 4.420 nan 0.000 0.262 218 P C -1.040 176.314 177.300 0.090 0.000 1.182 218 P CA 0.263 63.430 63.100 0.112 0.000 0.761 218 P CB 0.250 32.033 31.700 0.139 0.000 0.795 219 K N 1.910 122.359 120.400 0.082 0.000 2.511 219 K HA -0.039 4.281 4.320 -0.000 0.000 0.277 219 K C 1.347 177.980 176.600 0.054 0.000 1.025 219 K CA 0.260 56.583 56.287 0.061 0.000 1.112 219 K CB -0.297 32.236 32.500 0.055 0.000 0.859 219 K HN 0.362 nan 8.250 nan 0.000 0.485 220 S N 1.889 117.614 115.700 0.042 0.000 2.441 220 S HA -0.207 4.263 4.470 -0.000 0.000 0.242 220 S C 1.817 176.431 174.600 0.024 0.000 1.018 220 S CA 1.212 59.432 58.200 0.033 0.000 0.988 220 S CB -0.393 62.822 63.200 0.026 0.000 0.778 220 S HN 0.688 nan 8.310 nan 0.000 0.498 221 C N 1.511 120.824 119.300 0.022 0.000 2.367 221 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 221 C C 1.339 176.327 174.990 -0.003 0.000 1.195 221 C CA -0.062 58.962 59.018 0.010 0.000 1.756 221 C CB -1.229 26.518 27.740 0.011 0.000 2.046 221 C HN 0.519 nan 8.230 nan 0.000 0.453 222 D N 0.947 121.349 120.400 0.002 0.000 2.455 222 D HA -0.009 4.631 4.640 -0.000 0.000 0.265 222 D C 0.945 177.230 176.300 -0.025 0.000 1.284 222 D CA 0.601 54.580 54.000 -0.035 0.000 0.944 222 D CB 0.433 41.254 40.800 0.034 0.000 1.121 222 D HN 0.563 nan 8.370 nan 0.000 0.525 223 K N 0.651 121.021 120.400 -0.049 0.000 2.202 223 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 223 K C 2.078 178.663 176.600 -0.025 0.000 1.051 223 K CA 0.626 56.901 56.287 -0.021 0.000 0.977 223 K CB 0.149 32.637 32.500 -0.019 0.000 0.792 223 K HN 0.398 nan 8.250 nan 0.000 0.469 224 T N -1.045 113.456 114.554 -0.089 0.000 2.897 224 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 224 T C 1.468 176.159 174.700 -0.016 0.000 1.084 224 T CA 1.318 63.357 62.100 -0.101 0.000 1.123 224 T CB -0.397 68.340 68.868 -0.218 0.000 0.865 224 T HN 0.398 nan 8.240 nan 0.000 0.496 225 H N -0.290 118.791 119.070 0.018 0.000 2.604 225 H HA 0.217 4.773 4.556 -0.000 0.000 0.273 225 H C 2.143 177.483 175.328 0.019 0.000 0.971 225 H CA 0.726 56.787 56.048 0.022 0.000 1.249 225 H CB 0.574 30.354 29.762 0.031 0.000 1.449 225 H HN 0.293 nan 8.280 nan 0.000 0.512 226 T N 0.175 114.801 114.554 0.120 0.000 3.010 226 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 226 T C 1.072 175.802 174.700 0.051 0.000 1.047 226 T CA 0.162 62.309 62.100 0.078 0.000 1.140 226 T CB -0.117 68.786 68.868 0.058 0.000 0.885 226 T HN 0.251 nan 8.240 nan 0.000 0.464 227 C N 3.985 123.309 119.300 0.041 0.000 2.665 227 C HA 0.218 4.678 4.460 -0.000 0.000 0.416 227 C C -1.746 173.263 174.990 0.032 0.000 1.305 227 C CA -1.523 57.512 59.018 0.029 0.000 1.903 227 C CB -0.350 27.401 27.740 0.019 0.000 2.704 227 C HN 0.380 nan 8.230 nan 0.000 0.629 228 P HA 0.152 nan 4.420 nan 0.000 0.266 228 P C -2.379 174.933 177.300 0.020 0.000 1.195 228 P CA -0.771 62.341 63.100 0.019 0.000 0.768 228 P CB -0.472 31.236 31.700 0.013 0.000 0.838 229 P HA 0.035 nan 4.420 nan 0.000 0.264 229 P C -0.036 177.273 177.300 0.015 0.000 1.229 229 P CA -0.103 63.009 63.100 0.020 0.000 0.780 229 P CB -0.153 31.557 31.700 0.016 0.000 0.808 230 C N 4.405 123.714 119.300 0.015 0.000 2.539 230 C HA 0.885 5.345 4.460 -0.000 0.000 0.392 230 C C -0.964 174.032 174.990 0.010 0.000 1.269 230 C CA 0.749 59.774 59.018 0.011 0.000 2.250 230 C CB -0.392 27.354 27.740 0.010 0.000 2.584 230 C HN 0.845 nan 8.230 nan 0.000 0.589 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 nan 63.100 nan 0.000 0.800 231 P CB 0.000 nan 31.700 nan 0.000 0.726