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 2brt_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAVERVESLA KSGIISIPKE YIRPKEELES INDVFLEEKK EDGPQVPTID DATA SEQUENCE LKNIESDDEK IRENCIEELK KASLDWGVMH LINHGIPADL MERVKKAGEE DATA SEQUENCE FFSLSVEEKE KYANDQATGK IQGYGSKLAN NASGQLEWED YFFHLAYPEE DATA SEQUENCE KRDLSIWPKT PSDYIEATSE YAKCLRLLAT KVFKALSVGL GLEPDRLEKE DATA SEQUENCE VGGLEELLLQ MKINYYPKCP QPELALGVEA HTDVSALTFI LHNMVPGLQL DATA SEQUENCE FYEGKWVTAK CVPDSIVMHI GDTLEILSNG KYKSILHRGL VNKEKVRISW DATA SEQUENCE AVFCEPPKDK IVLKPLPEMV SVESPAKFPP RTFAQHIEHK LFGKEQEE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.005 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 2 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 3 A N 1.941 124.757 122.820 -0.007 0.000 2.449 3 A HA 0.936 5.257 4.320 0.001 0.000 0.302 3 A C -1.345 176.233 177.584 -0.011 0.000 1.048 3 A CA -0.551 51.483 52.037 -0.006 0.000 0.708 3 A CB 1.995 20.993 19.000 -0.002 0.000 1.274 3 A HN 1.010 nan 8.150 nan 0.000 0.410 4 V N 1.557 121.465 119.914 -0.010 0.000 2.547 4 V HA 0.717 4.838 4.120 0.001 0.000 0.299 4 V C 0.056 176.140 176.094 -0.017 0.000 1.040 4 V CA -0.465 61.823 62.300 -0.020 0.000 0.913 4 V CB 1.582 33.396 31.823 -0.015 0.000 0.992 4 V HN 0.929 nan 8.190 nan 0.000 0.449 5 E N 2.621 122.803 120.200 -0.030 0.000 2.363 5 E HA 0.457 4.808 4.350 0.001 0.000 0.281 5 E C -1.614 174.958 176.600 -0.047 0.000 0.953 5 E CA -0.864 55.523 56.400 -0.022 0.000 0.778 5 E CB 2.408 32.108 29.700 0.001 0.000 1.220 5 E HN 0.509 nan 8.360 nan 0.000 0.431 6 R N 2.060 122.529 120.500 -0.052 0.000 2.711 6 R HA 0.344 4.685 4.340 0.001 0.000 0.284 6 R C 1.002 177.226 176.300 -0.127 0.000 0.968 6 R CA -0.611 55.438 56.100 -0.084 0.000 0.924 6 R CB 1.445 31.729 30.300 -0.026 0.000 1.162 6 R HN 0.335 nan 8.270 nan 0.000 0.465 7 V N 1.544 121.335 119.914 -0.205 0.000 2.407 7 V HA -0.221 3.900 4.120 0.001 0.000 0.248 7 V C 2.314 178.192 176.094 -0.359 0.000 1.055 7 V CA 1.985 63.998 62.300 -0.479 0.000 1.049 7 V CB -0.402 31.040 31.823 -0.635 0.000 0.662 7 V HN 0.783 nan 8.190 nan 0.000 0.455 8 E N 0.182 120.327 120.200 -0.092 0.000 2.160 8 E HA -0.215 4.136 4.350 0.001 0.000 0.195 8 E C 2.249 178.857 176.600 0.015 0.000 0.991 8 E CA 1.631 58.066 56.400 0.058 0.000 0.810 8 E CB -0.024 29.770 29.700 0.157 0.000 0.742 8 E HN 0.629 nan 8.360 nan 0.000 0.466 9 S N 0.384 116.070 115.700 -0.024 0.000 2.377 9 S HA -0.097 4.374 4.470 0.001 0.000 0.223 9 S C 1.761 176.347 174.600 -0.023 0.000 1.030 9 S CA 0.566 58.760 58.200 -0.010 0.000 0.970 9 S CB -0.216 62.979 63.200 -0.008 0.000 0.830 9 S HN 0.226 nan 8.310 nan 0.000 0.473 10 L N 2.323 123.493 121.223 -0.088 0.000 2.046 10 L HA -0.011 4.330 4.340 0.001 0.000 0.208 10 L C 2.390 179.270 176.870 0.017 0.000 1.077 10 L CA 1.850 56.643 54.840 -0.078 0.000 0.747 10 L CB -1.054 40.854 42.059 -0.253 0.000 0.896 10 L HN 0.269 nan 8.230 nan 0.000 0.432 11 A N -1.022 121.805 122.820 0.011 0.000 1.986 11 A HA -0.235 4.086 4.320 0.001 0.000 0.220 11 A C 2.141 179.803 177.584 0.130 0.000 1.171 11 A CA 2.000 54.148 52.037 0.186 0.000 0.640 11 A CB -0.463 18.665 19.000 0.212 0.000 0.811 11 A HN 0.546 nan 8.150 nan 0.000 0.451 12 K N -0.199 120.249 120.400 0.080 0.000 2.373 12 K HA 0.086 4.407 4.320 0.001 0.000 0.202 12 K C 1.276 177.906 176.600 0.050 0.000 1.025 12 K CA 0.607 56.935 56.287 0.067 0.000 1.115 12 K CB 0.367 32.902 32.500 0.059 0.000 0.858 12 K HN 0.581 nan 8.250 nan 0.000 0.525 13 S N -0.151 115.579 115.700 0.050 0.000 2.548 13 S HA 0.098 4.569 4.470 0.001 0.000 0.215 13 S C 1.147 175.771 174.600 0.041 0.000 0.976 13 S CA 0.191 58.415 58.200 0.040 0.000 0.908 13 S CB 0.158 63.381 63.200 0.037 0.000 0.781 13 S HN 0.316 nan 8.310 nan 0.000 0.519 14 G N 2.062 110.891 108.800 0.048 0.000 2.470 14 G HA2 -0.179 3.781 3.960 0.001 0.000 0.286 14 G HA3 -0.179 3.781 3.960 0.001 0.000 0.286 14 G C -0.297 174.628 174.900 0.041 0.000 1.115 14 G CA 0.072 45.197 45.100 0.042 0.000 1.122 14 G HN 1.049 nan 8.290 nan 0.000 0.522 15 I N -2.469 118.132 120.570 0.051 0.000 2.530 15 I HA 0.880 5.051 4.170 0.001 0.000 0.297 15 I C 1.279 177.418 176.117 0.036 0.000 1.011 15 I CA -0.976 60.354 61.300 0.049 0.000 1.107 15 I CB 1.521 39.564 38.000 0.072 0.000 1.285 15 I HN 0.246 nan 8.210 nan 0.000 0.436 16 I N 2.141 122.724 120.570 0.023 0.000 3.339 16 I HA 0.307 4.477 4.170 0.001 0.000 0.285 16 I C 1.063 177.176 176.117 -0.007 0.000 1.201 16 I CA 0.713 62.017 61.300 0.006 0.000 1.434 16 I CB -0.457 37.546 38.000 0.005 0.000 1.152 16 I HN 0.686 nan 8.210 nan 0.000 0.443 17 S N 1.393 117.097 115.700 0.007 0.000 2.513 17 S HA 0.763 5.233 4.470 0.001 0.000 0.299 17 S C -0.188 174.430 174.600 0.030 0.000 1.087 17 S CA -0.319 57.883 58.200 0.002 0.000 1.012 17 S CB 1.834 65.040 63.200 0.010 0.000 1.044 17 S HN 0.646 nan 8.310 nan 0.000 0.485 18 I N -0.041 120.542 120.570 0.021 0.000 2.662 18 I HA 0.539 4.710 4.170 0.001 0.000 0.291 18 I C -2.630 173.580 176.117 0.154 0.000 1.046 18 I CA -2.299 59.058 61.300 0.095 0.000 1.361 18 I CB 0.043 38.068 38.000 0.042 0.000 1.429 18 I HN 0.283 nan 8.210 nan 0.000 0.558 19 P HA 0.149 nan 4.420 nan 0.000 0.269 19 P C 0.609 178.046 177.300 0.230 0.000 1.217 19 P CA -0.011 63.233 63.100 0.239 0.000 0.783 19 P CB 0.509 32.400 31.700 0.318 0.000 0.898 20 K N 1.404 121.883 120.400 0.132 0.000 2.103 20 K HA -0.228 4.093 4.320 0.001 0.000 0.207 20 K C 1.705 178.342 176.600 0.061 0.000 1.048 20 K CA 2.055 58.390 56.287 0.080 0.000 0.930 20 K CB -1.537 30.988 32.500 0.042 0.000 0.716 20 K HN 0.572 nan 8.250 nan 0.000 0.444 21 E N -0.789 119.431 120.200 0.034 0.000 2.265 21 E HA -0.058 4.293 4.350 0.001 0.000 0.196 21 E C 1.430 177.907 176.600 -0.206 0.000 0.996 21 E CA 1.060 57.391 56.400 -0.116 0.000 0.832 21 E CB -0.280 29.283 29.700 -0.228 0.000 0.756 21 E HN 0.831 nan 8.360 nan 0.000 0.491 22 Y N -0.410 119.943 120.300 0.088 0.000 2.500 22 Y HA 0.230 4.781 4.550 0.002 0.000 0.270 22 Y C 0.555 176.500 175.900 0.075 0.000 1.134 22 Y CA -0.295 57.883 58.100 0.131 0.000 1.293 22 Y CB 0.385 39.012 38.460 0.279 0.000 1.063 22 Y HN -0.090 nan 8.280 nan 0.000 0.534 23 I N 2.005 122.664 120.570 0.148 0.000 2.441 23 I HA 0.091 4.262 4.170 0.001 0.000 0.287 23 I C 0.099 176.232 176.117 0.027 0.000 1.049 23 I CA -0.622 60.720 61.300 0.070 0.000 1.381 23 I CB 0.497 38.525 38.000 0.046 0.000 1.409 23 I HN -0.045 nan 8.210 nan 0.000 0.523 24 R N 5.928 126.432 120.500 0.007 0.000 2.615 24 R HA 0.343 4.684 4.340 0.001 0.000 0.270 24 R C -2.308 173.981 176.300 -0.019 0.000 1.081 24 R CA -2.384 53.707 56.100 -0.015 0.000 1.154 24 R CB -0.592 29.686 30.300 -0.036 0.000 1.063 24 R HN 0.266 nan 8.270 nan 0.000 0.519 25 P HA -0.023 nan 4.420 nan 0.000 0.267 25 P C 0.375 177.663 177.300 -0.020 0.000 1.200 25 P CA 0.126 63.212 63.100 -0.023 0.000 0.772 25 P CB 0.437 32.121 31.700 -0.027 0.000 0.855 26 K N 1.793 122.184 120.400 -0.016 0.000 2.211 26 K HA -0.215 4.106 4.320 0.001 0.000 0.204 26 K C 1.013 177.607 176.600 -0.011 0.000 1.047 26 K CA 1.672 57.951 56.287 -0.013 0.000 0.935 26 K CB -0.375 32.119 32.500 -0.009 0.000 0.728 26 K HN 0.254 nan 8.250 nan 0.000 0.452 27 E N 1.597 121.790 120.200 -0.011 0.000 2.077 27 E HA -0.191 4.160 4.350 0.001 0.000 0.193 27 E C 1.961 178.558 176.600 -0.005 0.000 0.989 27 E CA 1.551 57.948 56.400 -0.005 0.000 0.800 27 E CB -0.103 29.593 29.700 -0.007 0.000 0.746 27 E HN 0.584 nan 8.360 nan 0.000 0.452 28 E N 0.527 120.717 120.200 -0.018 0.000 2.208 28 E HA -0.092 4.259 4.350 0.001 0.000 0.193 28 E C 1.797 178.370 176.600 -0.044 0.000 0.988 28 E CA 0.356 56.737 56.400 -0.032 0.000 0.828 28 E CB -0.018 29.652 29.700 -0.050 0.000 0.763 28 E HN 0.214 nan 8.360 nan 0.000 0.478 29 L N 1.120 122.322 121.223 -0.036 0.000 2.127 29 L HA -0.201 4.140 4.340 0.001 0.000 0.211 29 L C 2.305 179.158 176.870 -0.027 0.000 1.089 29 L CA 0.849 55.665 54.840 -0.038 0.000 0.757 29 L CB -0.471 41.572 42.059 -0.028 0.000 0.899 29 L HN 0.159 nan 8.230 nan 0.000 0.434 30 E N 0.239 120.434 120.200 -0.008 0.000 2.114 30 E HA -0.234 4.117 4.350 0.001 0.000 0.199 30 E C 2.251 178.862 176.600 0.019 0.000 1.008 30 E CA 1.885 58.292 56.400 0.011 0.000 0.810 30 E CB -0.372 29.345 29.700 0.029 0.000 0.739 30 E HN 0.602 nan 8.360 nan 0.000 0.456 31 S N -0.222 115.486 115.700 0.014 0.000 2.548 31 S HA 0.117 4.588 4.470 0.001 0.000 0.215 31 S C 1.030 175.595 174.600 -0.058 0.000 0.976 31 S CA -0.259 57.961 58.200 0.034 0.000 0.908 31 S CB -0.146 63.094 63.200 0.066 0.000 0.781 31 S HN 0.048 nan 8.310 nan 0.000 0.519 32 I N 2.579 123.096 120.570 -0.088 0.000 2.304 32 I HA 0.376 4.547 4.170 0.001 0.000 0.291 32 I C -0.114 175.957 176.117 -0.076 0.000 1.018 32 I CA -0.445 60.783 61.300 -0.120 0.000 1.260 32 I CB 0.817 38.732 38.000 -0.141 0.000 1.390 32 I HN 0.178 nan 8.210 nan 0.000 0.475 33 N N 3.544 122.201 118.700 -0.071 0.000 2.453 33 N HA 0.189 4.930 4.740 0.001 0.000 0.290 33 N C -0.908 174.560 175.510 -0.069 0.000 1.250 33 N CA -0.914 52.108 53.050 -0.047 0.000 0.815 33 N CB 1.066 39.547 38.487 -0.010 0.000 1.381 33 N HN 0.493 nan 8.380 nan 0.000 0.510 34 D N 0.928 121.302 120.400 -0.043 0.000 2.554 34 D HA -0.083 4.558 4.640 0.001 0.000 0.251 34 D C 0.886 177.141 176.300 -0.076 0.000 1.213 34 D CA 0.375 54.351 54.000 -0.039 0.000 0.900 34 D CB 0.616 41.433 40.800 0.029 0.000 1.135 34 D HN 0.262 nan 8.370 nan 0.000 0.522 35 V N 5.162 124.949 119.914 -0.213 0.000 2.490 35 V HA -0.226 3.894 4.120 0.001 0.000 0.250 35 V C 1.782 177.744 176.094 -0.220 0.000 1.061 35 V CA 1.631 63.760 62.300 -0.285 0.000 1.064 35 V CB -0.499 31.040 31.823 -0.474 0.000 0.670 35 V HN 0.605 nan 8.190 nan 0.000 0.461 36 F N -0.338 119.596 119.950 -0.025 0.000 2.113 36 F HA -0.109 4.419 4.527 0.002 0.000 0.297 36 F C 2.505 178.301 175.800 -0.006 0.000 1.103 36 F CA 1.833 59.824 58.000 -0.016 0.000 1.248 36 F CB -0.784 38.205 39.000 -0.017 0.000 0.999 36 F HN 0.263 nan 8.300 nan 0.000 0.475 37 L N -0.143 121.180 121.223 0.166 0.000 2.012 37 L HA -0.209 4.132 4.340 0.001 0.000 0.210 37 L C 2.167 179.077 176.870 0.066 0.000 1.073 37 L CA 2.452 57.348 54.840 0.093 0.000 0.748 37 L CB -1.461 40.639 42.059 0.068 0.000 0.891 37 L HN 0.212 nan 8.230 nan 0.000 0.431 38 E N -1.005 119.222 120.200 0.045 0.000 2.209 38 E HA -0.263 4.088 4.350 0.001 0.000 0.196 38 E C 2.068 178.696 176.600 0.047 0.000 0.993 38 E CA 1.210 57.635 56.400 0.041 0.000 0.819 38 E CB 0.047 29.761 29.700 0.023 0.000 0.745 38 E HN 0.849 nan 8.360 nan 0.000 0.477 39 E N 0.470 120.699 120.200 0.049 0.000 2.347 39 E HA -0.110 4.241 4.350 0.001 0.000 0.196 39 E C 1.109 177.745 176.600 0.060 0.000 1.008 39 E CA 0.570 57.004 56.400 0.056 0.000 0.852 39 E CB 0.231 29.980 29.700 0.082 0.000 0.783 39 E HN 0.086 nan 8.360 nan 0.000 0.505 40 K N -0.176 120.262 120.400 0.063 0.000 2.374 40 K HA 0.066 4.387 4.320 0.001 0.000 0.196 40 K C 0.358 176.984 176.600 0.043 0.000 1.023 40 K CA 0.013 56.331 56.287 0.051 0.000 1.103 40 K CB 0.900 33.431 32.500 0.053 0.000 0.848 40 K HN -0.148 nan 8.250 nan 0.000 0.528 41 K N 1.725 122.153 120.400 0.047 0.000 2.227 41 K HA 0.177 4.498 4.320 0.001 0.000 0.280 41 K C 0.071 176.697 176.600 0.044 0.000 1.041 41 K CA -0.300 56.015 56.287 0.047 0.000 0.905 41 K CB 0.397 32.931 32.500 0.056 0.000 1.068 41 K HN 0.141 nan 8.250 nan 0.000 0.470 42 E N 0.656 120.879 120.200 0.038 0.000 2.526 42 E HA 0.079 4.430 4.350 0.001 0.000 0.208 42 E C -0.733 175.892 176.600 0.041 0.000 0.997 42 E CA 0.089 56.509 56.400 0.033 0.000 0.961 42 E CB 0.393 30.106 29.700 0.022 0.000 1.030 42 E HN 0.918 nan 8.360 nan 0.000 0.483 43 D N 0.013 120.441 120.400 0.047 0.000 2.302 43 D HA 0.479 5.120 4.640 0.001 0.000 0.248 43 D C 0.813 177.154 176.300 0.068 0.000 1.094 43 D CA -0.140 53.891 54.000 0.051 0.000 0.897 43 D CB 1.136 41.962 40.800 0.044 0.000 1.200 43 D HN 0.083 nan 8.370 nan 0.000 0.429 44 G N 1.613 110.457 108.800 0.073 0.000 2.796 44 G HA2 -0.140 3.821 3.960 0.001 0.000 0.571 44 G HA3 -0.140 3.821 3.960 0.001 0.000 0.571 44 G C -2.543 172.440 174.900 0.138 0.000 1.370 44 G CA -1.112 44.046 45.100 0.096 0.000 0.856 44 G HN 0.619 nan 8.290 nan 0.000 0.538 45 P HA 0.184 nan 4.420 nan 0.000 0.263 45 P C -0.288 177.190 177.300 0.297 0.000 1.175 45 P CA 0.547 63.842 63.100 0.325 0.000 0.761 45 P CB 0.480 32.468 31.700 0.480 0.000 0.794 46 Q N 1.094 121.013 119.800 0.199 0.000 2.413 46 Q HA 0.386 4.727 4.340 0.001 0.000 0.276 46 Q C -0.627 175.043 176.000 -0.551 0.000 1.099 46 Q CA -1.140 54.642 55.803 -0.034 0.000 0.814 46 Q CB 1.311 30.019 28.738 -0.050 0.000 1.379 46 Q HN 0.095 nan 8.270 nan 0.000 0.436 47 V N 3.000 122.417 119.914 -0.828 0.000 2.673 47 V HA 0.065 4.186 4.120 0.001 0.000 0.303 47 V C -1.970 173.606 176.094 -0.864 0.000 1.046 47 V CA -0.658 60.820 62.300 -1.369 0.000 1.126 47 V CB -0.030 31.398 31.823 -0.657 0.000 0.934 47 V HN 0.608 nan 8.190 nan 0.000 0.487 48 P HA 0.222 nan 4.420 nan 0.000 0.271 48 P C -0.402 176.779 177.300 -0.197 0.000 1.218 48 P CA -0.119 62.707 63.100 -0.456 0.000 0.780 48 P CB 0.333 31.787 31.700 -0.409 0.000 0.901 49 T N 3.708 118.206 114.554 -0.094 0.000 2.767 49 T HA 0.453 4.804 4.350 0.001 0.000 0.288 49 T C 0.056 174.733 174.700 -0.038 0.000 0.963 49 T CA -0.199 61.891 62.100 -0.018 0.000 1.019 49 T CB 0.154 68.993 68.868 -0.048 0.000 0.923 49 T HN 0.157 nan 8.240 nan 0.000 0.468 50 I N 3.273 123.833 120.570 -0.015 0.000 2.389 50 I HA 0.287 4.458 4.170 0.001 0.000 0.288 50 I C -0.071 176.048 176.117 0.003 0.000 0.999 50 I CA -0.864 60.426 61.300 -0.016 0.000 1.129 50 I CB 1.693 39.677 38.000 -0.026 0.000 1.288 50 I HN 0.576 nan 8.210 nan 0.000 0.444 51 D N 6.799 127.194 120.400 -0.007 0.000 2.295 51 D HA 0.262 4.903 4.640 0.001 0.000 0.248 51 D C 0.500 176.795 176.300 -0.008 0.000 1.154 51 D CA -0.088 53.905 54.000 -0.012 0.000 0.857 51 D CB 1.324 42.111 40.800 -0.021 0.000 1.117 51 D HN 0.445 nan 8.370 nan 0.000 0.468 52 L N 3.835 125.053 121.223 -0.007 0.000 2.640 52 L HA 0.103 4.444 4.340 0.001 0.000 0.230 52 L C 2.169 179.030 176.870 -0.016 0.000 1.123 52 L CA -0.224 54.615 54.840 -0.001 0.000 0.900 52 L CB 0.022 42.095 42.059 0.023 0.000 1.146 52 L HN 0.406 nan 8.230 nan 0.000 0.484 53 K N 1.651 122.032 120.400 -0.032 0.000 2.081 53 K HA -0.282 4.038 4.320 0.001 0.000 0.222 53 K C 0.998 177.585 176.600 -0.022 0.000 1.055 53 K CA 2.625 58.892 56.287 -0.035 0.000 0.954 53 K CB -0.088 32.390 32.500 -0.036 0.000 0.732 53 K HN 0.370 nan 8.250 nan 0.000 0.458 54 N N -0.035 118.657 118.700 -0.014 0.000 2.276 54 N HA 0.136 4.877 4.740 0.001 0.000 0.212 54 N C 1.041 176.550 175.510 -0.002 0.000 1.127 54 N CA -0.042 53.004 53.050 -0.008 0.000 0.834 54 N CB 0.223 38.707 38.487 -0.005 0.000 1.014 54 N HN 0.210 nan 8.380 nan 0.000 0.491 55 I N 0.906 121.476 120.570 -0.001 0.000 2.248 55 I HA -0.281 3.890 4.170 0.001 0.000 0.248 55 I C 0.847 176.968 176.117 0.007 0.000 1.107 55 I CA 1.665 62.968 61.300 0.005 0.000 1.373 55 I CB 0.252 38.255 38.000 0.005 0.000 1.055 55 I HN 0.240 nan 8.210 nan 0.000 0.418 56 E N -0.041 120.160 120.200 0.002 0.000 2.499 56 E HA 0.084 4.435 4.350 0.001 0.000 0.199 56 E C 0.449 177.050 176.600 0.002 0.000 1.016 56 E CA -0.232 56.170 56.400 0.004 0.000 0.933 56 E CB 0.403 30.103 29.700 0.000 0.000 1.050 56 E HN 0.296 nan 8.360 nan 0.000 0.462 57 S N 0.819 116.520 115.700 0.001 0.000 2.563 57 S HA -0.061 4.409 4.470 0.001 0.000 0.284 57 S C 0.649 175.251 174.600 0.002 0.000 1.331 57 S CA -0.155 58.045 58.200 -0.000 0.000 1.047 57 S CB 0.673 63.872 63.200 -0.001 0.000 0.859 57 S HN 0.029 nan 8.310 nan 0.000 0.514 58 D N 2.016 122.416 120.400 0.001 0.000 2.347 58 D HA 0.153 4.794 4.640 0.001 0.000 0.213 58 D C 0.511 176.813 176.300 0.003 0.000 0.985 58 D CA 1.085 55.086 54.000 0.002 0.000 0.879 58 D CB -0.189 40.612 40.800 0.001 0.000 0.919 58 D HN 0.810 nan 8.370 nan 0.000 0.526 59 D N -0.019 120.383 120.400 0.002 0.000 2.380 59 D HA 0.456 5.097 4.640 0.001 0.000 0.230 59 D C 1.226 177.529 176.300 0.005 0.000 1.154 59 D CA 0.314 54.316 54.000 0.003 0.000 0.859 59 D CB -0.122 40.679 40.800 0.002 0.000 1.045 59 D HN 0.173 nan 8.370 nan 0.000 0.495 60 E N 0.649 120.854 120.200 0.007 0.000 2.085 60 E HA -0.146 4.205 4.350 0.001 0.000 0.194 60 E C 2.446 179.052 176.600 0.010 0.000 0.994 60 E CA 2.318 58.724 56.400 0.010 0.000 0.801 60 E CB -1.172 nan 29.700 nan 0.000 0.743 60 E HN 0.896 nan 8.360 nan 0.000 0.453 61 K N 0.562 120.967 120.400 0.009 0.000 2.089 61 K HA -0.029 4.291 4.320 0.001 0.000 0.210 61 K C 2.194 178.799 176.600 0.009 0.000 1.048 61 K CA 1.746 58.038 56.287 0.009 0.000 0.926 61 K CB -0.688 nan 32.500 nan 0.000 0.714 61 K HN 0.577 nan 8.250 nan 0.000 0.448 62 I N -0.858 119.716 120.570 0.007 0.000 3.035 62 I HA -0.007 4.164 4.170 0.001 0.000 0.271 62 I C 2.776 178.896 176.117 0.006 0.000 1.190 62 I CA 0.554 61.857 61.300 0.005 0.000 1.472 62 I CB -0.054 37.947 38.000 0.001 0.000 1.116 62 I HN 0.389 nan 8.210 nan 0.000 0.443 63 R N 1.717 122.221 120.500 0.008 0.000 2.062 63 R HA -0.170 4.171 4.340 0.001 0.000 0.231 63 R C 2.048 178.357 176.300 0.015 0.000 1.136 63 R CA 1.646 57.752 56.100 0.010 0.000 0.948 63 R CB -0.056 30.251 30.300 0.012 0.000 0.845 63 R HN 0.280 nan 8.270 nan 0.000 0.430 64 E N 0.267 120.477 120.200 0.017 0.000 2.070 64 E HA -0.229 4.122 4.350 0.001 0.000 0.197 64 E C 1.820 178.433 176.600 0.022 0.000 1.004 64 E CA 1.823 58.236 56.400 0.022 0.000 0.805 64 E CB -0.252 29.461 29.700 0.021 0.000 0.744 64 E HN 0.533 nan 8.360 nan 0.000 0.451 65 N N 0.174 118.884 118.700 0.017 0.000 2.060 65 N HA -0.237 4.504 4.740 0.001 0.000 0.195 65 N C 2.102 177.623 175.510 0.017 0.000 1.028 65 N CA 1.220 54.279 53.050 0.016 0.000 0.861 65 N CB -0.322 38.171 38.487 0.011 0.000 1.029 65 N HN 0.200 nan 8.380 nan 0.000 0.428 66 C N 1.075 120.383 119.300 0.014 0.000 2.453 66 C HA 0.004 4.465 4.460 0.001 0.000 0.277 66 C C 2.602 177.603 174.990 0.019 0.000 1.262 66 C CA 0.239 59.265 59.018 0.012 0.000 1.718 66 C CB -1.109 26.636 27.740 0.008 0.000 2.031 66 C HN 0.374 nan 8.230 nan 0.000 0.480 67 I N 0.733 121.319 120.570 0.026 0.000 2.248 67 I HA -0.189 3.982 4.170 0.001 0.000 0.248 67 I C 2.620 178.766 176.117 0.049 0.000 1.107 67 I CA 1.512 62.834 61.300 0.038 0.000 1.373 67 I CB -0.635 37.392 38.000 0.045 0.000 1.055 67 I HN 0.410 nan 8.210 nan 0.000 0.418 68 E N 0.613 120.839 120.200 0.045 0.000 2.072 68 E HA -0.174 4.177 4.350 0.001 0.000 0.191 68 E C 2.125 178.756 176.600 0.052 0.000 0.985 68 E CA 0.974 57.406 56.400 0.052 0.000 0.801 68 E CB -0.148 29.578 29.700 0.043 0.000 0.750 68 E HN 0.435 nan 8.360 nan 0.000 0.452 69 E N 0.688 120.910 120.200 0.036 0.000 2.110 69 E HA -0.161 4.190 4.350 0.001 0.000 0.193 69 E C 2.233 178.850 176.600 0.029 0.000 0.988 69 E CA 0.443 56.861 56.400 0.030 0.000 0.804 69 E CB -0.358 29.350 29.700 0.014 0.000 0.745 69 E HN 0.169 nan 8.360 nan 0.000 0.458 70 L N 1.158 122.394 121.223 0.023 0.000 2.072 70 L HA -0.125 4.216 4.340 0.001 0.000 0.205 70 L C 2.393 179.279 176.870 0.028 0.000 1.079 70 L CA 2.824 57.666 54.840 0.003 0.000 0.752 70 L CB -0.812 41.240 42.059 -0.011 0.000 0.906 70 L HN 0.014 nan 8.230 nan 0.000 0.436 71 K N 0.046 120.494 120.400 0.080 0.000 1.985 71 K HA -0.173 4.148 4.320 0.001 0.000 0.210 71 K C 2.250 178.962 176.600 0.186 0.000 1.047 71 K CA 2.209 58.606 56.287 0.184 0.000 0.932 71 K CB -1.514 31.107 32.500 0.201 0.000 0.716 71 K HN 0.367 nan 8.250 nan 0.000 0.439 72 K N -0.154 120.324 120.400 0.131 0.000 2.127 72 K HA -0.061 4.260 4.320 0.001 0.000 0.208 72 K C 2.649 179.340 176.600 0.153 0.000 1.047 72 K CA 1.367 57.731 56.287 0.129 0.000 0.927 72 K CB -1.159 31.400 32.500 0.098 0.000 0.716 72 K HN 0.737 nan 8.250 nan 0.000 0.450 73 A N 0.570 123.459 122.820 0.115 0.000 1.930 73 A HA -0.107 4.214 4.320 0.001 0.000 0.217 73 A C 2.363 180.033 177.584 0.144 0.000 1.175 73 A CA 1.985 54.084 52.037 0.104 0.000 0.627 73 A CB -0.523 18.480 19.000 0.006 0.000 0.815 73 A HN 0.413 nan 8.150 nan 0.000 0.443 74 S N -0.193 115.581 115.700 0.124 0.000 2.387 74 S HA 0.020 4.491 4.470 0.001 0.000 0.226 74 S C 1.699 176.491 174.600 0.321 0.000 1.026 74 S CA 1.141 59.431 58.200 0.150 0.000 0.972 74 S CB -0.328 62.839 63.200 -0.054 0.000 0.814 74 S HN 0.502 nan 8.310 nan 0.000 0.477 75 L N 0.894 122.310 121.223 0.321 0.000 2.313 75 L HA -0.018 4.323 4.340 0.001 0.000 0.214 75 L C 2.164 179.142 176.870 0.181 0.000 1.119 75 L CA 0.873 55.856 54.840 0.239 0.000 0.809 75 L CB -0.249 41.906 42.059 0.159 0.000 0.933 75 L HN 0.224 nan 8.230 nan 0.000 0.449 76 D N -1.092 119.434 120.400 0.210 0.000 2.527 76 D HA -0.102 4.539 4.640 0.001 0.000 0.249 76 D C 1.833 178.241 176.300 0.180 0.000 1.029 76 D CA 1.084 55.201 54.000 0.196 0.000 0.951 76 D CB 0.057 41.029 40.800 0.288 0.000 1.093 76 D HN 0.108 nan 8.370 nan 0.000 0.464 77 W N 0.081 121.434 121.300 0.089 0.000 2.699 77 W HA 0.325 4.985 4.660 0.001 0.000 0.267 77 W C 1.542 178.076 176.519 0.025 0.000 1.182 77 W CA 0.904 58.258 57.345 0.015 0.000 1.453 77 W CB 0.046 29.401 29.460 -0.176 0.000 1.054 77 W HN 0.222 nan 8.180 nan 0.000 0.595 78 G N 1.021 109.974 108.800 0.255 0.000 2.168 78 G HA2 -0.182 3.779 3.960 0.001 0.000 0.257 78 G HA3 -0.182 3.779 3.960 0.001 0.000 0.257 78 G C -0.381 174.543 174.900 0.040 0.000 0.997 78 G CA 0.496 45.682 45.100 0.143 0.000 0.708 78 G HN 0.430 nan 8.290 nan 0.000 0.520 79 V N 0.897 120.810 119.914 -0.002 0.000 3.120 79 V HA 0.926 5.047 4.120 0.001 0.000 0.303 79 V C -0.535 175.370 176.094 -0.315 0.000 1.238 79 V CA 0.013 62.145 62.300 -0.281 0.000 1.008 79 V CB 2.174 33.735 31.823 -0.438 0.000 1.064 79 V HN 1.236 nan 8.190 nan 0.000 0.434 80 M N 4.187 123.536 119.600 -0.419 0.000 2.660 80 M HA 0.525 5.006 4.480 0.001 0.000 0.281 80 M C -2.120 173.957 176.300 -0.371 0.000 1.131 80 M CA -0.711 54.362 55.300 -0.378 0.000 0.858 80 M CB 1.890 34.355 32.600 -0.226 0.000 1.732 80 M HN 0.722 nan 8.290 nan 0.000 0.516 81 H N 3.188 122.156 119.070 -0.169 0.000 2.742 81 H HA 0.494 5.051 4.556 0.002 0.000 0.302 81 H C -0.780 174.526 175.328 -0.036 0.000 1.069 81 H CA -0.223 55.779 56.048 -0.077 0.000 1.446 81 H CB 1.151 30.880 29.762 -0.056 0.000 1.462 81 H HN 0.526 nan 8.280 nan 0.000 0.499 82 L N 5.826 127.126 121.223 0.128 0.000 2.276 82 L HA 0.359 4.700 4.340 0.001 0.000 0.286 82 L C 0.756 177.777 176.870 0.252 0.000 1.061 82 L CA -0.438 54.495 54.840 0.154 0.000 0.807 82 L CB 0.684 42.846 42.059 0.171 0.000 1.177 82 L HN 0.505 nan 8.230 nan 0.000 0.429 83 I N 0.343 120.999 120.570 0.143 0.000 2.797 83 I HA 0.466 4.637 4.170 0.001 0.000 0.307 83 I C -0.178 175.873 176.117 -0.111 0.000 1.033 83 I CA -0.783 60.541 61.300 0.040 0.000 1.071 83 I CB 1.812 39.805 38.000 -0.011 0.000 1.255 83 I HN 0.684 nan 8.210 nan 0.000 0.445 84 N N 2.305 120.798 118.700 -0.345 0.000 2.708 84 N HA -0.236 4.504 4.740 0.001 0.000 0.255 84 N C -0.234 175.117 175.510 -0.265 0.000 1.046 84 N CA 1.063 53.923 53.050 -0.317 0.000 0.715 84 N CB -1.018 37.383 38.487 -0.145 0.000 0.895 84 N HN 0.902 nan 8.380 nan 0.000 0.545 85 H N -2.230 116.826 119.070 -0.023 0.000 2.652 85 H HA 0.437 4.994 4.556 0.002 0.000 0.274 85 H C 1.575 176.870 175.328 -0.056 0.000 1.021 85 H CA 0.231 56.259 56.048 -0.033 0.000 1.187 85 H CB 0.281 30.030 29.762 -0.022 0.000 1.505 85 H HN 0.321 nan 8.280 nan 0.000 0.530 86 G N 0.913 109.716 108.800 0.004 0.000 2.159 86 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 86 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 86 G C -0.140 174.810 174.900 0.083 0.000 0.977 86 G CA 0.220 45.333 45.100 0.022 0.000 0.652 86 G HN 0.340 nan 8.290 nan 0.000 0.531 87 I N 1.465 122.193 120.570 0.263 0.000 2.315 87 I HA 0.297 4.468 4.170 0.001 0.000 0.291 87 I C -1.847 174.356 176.117 0.143 0.000 1.006 87 I CA -2.557 58.837 61.300 0.157 0.000 1.265 87 I CB 0.622 38.687 38.000 0.108 0.000 1.387 87 I HN -0.164 nan 8.210 nan 0.000 0.475 88 P HA 0.024 nan 4.420 nan 0.000 0.265 88 P C 0.615 177.932 177.300 0.027 0.000 1.187 88 P CA 0.076 63.194 63.100 0.029 0.000 0.766 88 P CB 0.799 32.503 31.700 0.007 0.000 0.820 89 A N 3.378 126.203 122.820 0.009 0.000 1.969 89 A HA -0.198 4.123 4.320 0.001 0.000 0.218 89 A C 1.682 179.237 177.584 -0.049 0.000 1.169 89 A CA 1.945 53.975 52.037 -0.012 0.000 0.635 89 A CB -1.208 17.781 19.000 -0.019 0.000 0.810 89 A HN 0.670 nan 8.150 nan 0.000 0.445 90 D N -0.217 120.158 120.400 -0.042 0.000 2.117 90 D HA -0.156 4.485 4.640 0.001 0.000 0.198 90 D C 1.662 177.918 176.300 -0.075 0.000 0.982 90 D CA 1.231 55.200 54.000 -0.052 0.000 0.828 90 D CB -0.449 40.329 40.800 -0.036 0.000 0.967 90 D HN 0.302 nan 8.370 nan 0.000 0.464 91 L N -0.232 120.953 121.223 -0.063 0.000 2.093 91 L HA 0.067 4.408 4.340 0.001 0.000 0.208 91 L C 2.250 179.009 176.870 -0.186 0.000 1.085 91 L CA 1.521 56.313 54.840 -0.081 0.000 0.755 91 L CB -0.527 41.523 42.059 -0.016 0.000 0.904 91 L HN 0.083 nan 8.230 nan 0.000 0.435 92 M N -0.953 118.527 119.600 -0.200 0.000 2.149 92 M HA -0.175 4.306 4.480 0.001 0.000 0.261 92 M C 2.000 178.064 176.300 -0.392 0.000 1.064 92 M CA 1.450 56.527 55.300 -0.371 0.000 1.102 92 M CB -0.458 31.982 32.600 -0.267 0.000 1.369 92 M HN 0.245 nan 8.290 nan 0.000 0.408 93 E N 0.328 120.377 120.200 -0.252 0.000 2.072 93 E HA -0.091 4.260 4.350 0.001 0.000 0.190 93 E C 2.047 178.519 176.600 -0.214 0.000 0.982 93 E CA 0.864 57.132 56.400 -0.220 0.000 0.803 93 E CB -0.315 29.306 29.700 -0.131 0.000 0.755 93 E HN 0.535 nan 8.360 nan 0.000 0.453 94 R N 0.657 121.048 120.500 -0.181 0.000 2.096 94 R HA -0.117 4.224 4.340 0.001 0.000 0.240 94 R C 2.486 178.661 176.300 -0.208 0.000 1.139 94 R CA 1.376 57.386 56.100 -0.149 0.000 0.952 94 R CB -0.887 29.345 30.300 -0.113 0.000 0.854 94 R HN 0.058 nan 8.270 nan 0.000 0.436 95 V N 1.730 121.438 119.914 -0.342 0.000 2.261 95 V HA -0.261 3.860 4.120 0.001 0.000 0.246 95 V C 2.237 178.006 176.094 -0.541 0.000 1.047 95 V CA 1.888 63.910 62.300 -0.462 0.000 1.015 95 V CB -0.426 30.983 31.823 -0.690 0.000 0.642 95 V HN 0.327 nan 8.190 nan 0.000 0.446 96 K N 0.219 120.153 120.400 -0.777 0.000 2.026 96 K HA -0.228 4.093 4.320 0.001 0.000 0.208 96 K C 2.249 178.769 176.600 -0.133 0.000 1.048 96 K CA 1.722 57.475 56.287 -0.891 0.000 0.929 96 K CB -0.280 31.689 32.500 -0.886 0.000 0.713 96 K HN 0.362 nan 8.250 nan 0.000 0.439 97 K N 0.983 121.322 120.400 -0.103 0.000 2.063 97 K HA -0.157 4.164 4.320 0.001 0.000 0.208 97 K C 2.125 178.796 176.600 0.117 0.000 1.048 97 K CA 1.426 57.731 56.287 0.031 0.000 0.928 97 K CB -0.140 32.357 32.500 -0.005 0.000 0.713 97 K HN 0.163 nan 8.250 nan 0.000 0.442 98 A N 0.464 123.340 122.820 0.094 0.000 1.969 98 A HA -0.033 4.288 4.320 0.001 0.000 0.218 98 A C 2.288 180.106 177.584 0.390 0.000 1.169 98 A CA 1.724 53.880 52.037 0.199 0.000 0.635 98 A CB -0.877 18.198 19.000 0.125 0.000 0.810 98 A HN 0.564 nan 8.150 nan 0.000 0.445 99 G N -0.558 108.541 108.800 0.499 0.000 2.408 99 G HA2 -0.095 3.865 3.960 0.001 0.000 0.215 99 G HA3 -0.095 3.865 3.960 0.001 0.000 0.215 99 G C 1.384 176.691 174.900 0.677 0.000 1.156 99 G CA 0.818 46.376 45.100 0.763 0.000 0.793 99 G HN 0.626 nan 8.290 nan 0.000 0.535 100 E N 0.570 121.111 120.200 0.568 0.000 2.077 100 E HA -0.096 4.255 4.350 0.001 0.000 0.193 100 E C 2.372 179.149 176.600 0.295 0.000 0.989 100 E CA 1.043 57.699 56.400 0.427 0.000 0.800 100 E CB -0.084 29.822 29.700 0.343 0.000 0.746 100 E HN 0.531 nan 8.360 nan 0.000 0.452 101 E N 0.237 120.579 120.200 0.236 0.000 2.077 101 E HA -0.203 4.147 4.350 0.001 0.000 0.193 101 E C 1.896 178.534 176.600 0.063 0.000 0.989 101 E CA 0.958 57.439 56.400 0.134 0.000 0.800 101 E CB -0.208 29.566 29.700 0.123 0.000 0.746 101 E HN 0.197 nan 8.360 nan 0.000 0.452 102 F N 0.619 120.538 119.950 -0.052 0.000 2.095 102 F HA -0.192 4.336 4.527 0.002 0.000 0.298 102 F C 1.767 177.316 175.800 -0.418 0.000 1.104 102 F CA 1.389 59.197 58.000 -0.320 0.000 1.232 102 F CB -0.293 38.401 39.000 -0.510 0.000 0.987 102 F HN -0.092 nan 8.300 nan 0.000 0.475 103 F N 0.239 119.990 119.950 -0.331 0.000 2.604 103 F HA -0.058 4.470 4.527 0.001 0.000 0.298 103 F C 2.590 178.112 175.800 -0.462 0.000 1.131 103 F CA 1.008 58.668 58.000 -0.567 0.000 1.457 103 F CB -0.481 38.239 39.000 -0.467 0.000 1.095 103 F HN 0.144 nan 8.300 nan 0.000 0.574 104 S N -0.505 115.117 115.700 -0.129 0.000 2.575 104 S HA 0.143 4.613 4.470 0.001 0.000 0.215 104 S C 0.625 175.120 174.600 -0.174 0.000 0.966 104 S CA -0.246 57.906 58.200 -0.081 0.000 0.911 104 S CB -0.671 62.541 63.200 0.020 0.000 0.780 104 S HN 0.135 nan 8.310 nan 0.000 0.514 105 L N 3.058 124.081 121.223 -0.333 0.000 2.482 105 L HA 0.208 4.549 4.340 0.001 0.000 0.273 105 L C 1.041 177.714 176.870 -0.329 0.000 1.228 105 L CA -0.470 54.161 54.840 -0.348 0.000 0.827 105 L CB 0.133 41.878 42.059 -0.524 0.000 1.099 105 L HN 0.327 nan 8.230 nan 0.000 0.494 106 S N 0.249 115.808 115.700 -0.235 0.000 2.580 106 S HA 0.070 4.541 4.470 0.001 0.000 0.266 106 S C 1.201 175.650 174.600 -0.251 0.000 1.354 106 S CA -0.941 57.151 58.200 -0.181 0.000 1.008 106 S CB 1.050 64.182 63.200 -0.113 0.000 0.898 106 S HN 0.355 nan 8.310 nan 0.000 0.555 107 V N 1.327 121.140 119.914 -0.168 0.000 2.392 107 V HA -0.167 3.954 4.120 0.001 0.000 0.249 107 V C 2.698 178.722 176.094 -0.117 0.000 1.059 107 V CA 2.041 64.259 62.300 -0.136 0.000 1.051 107 V CB -1.048 30.775 31.823 -0.001 0.000 0.658 107 V HN 0.860 nan 8.190 nan 0.000 0.455 108 E N -0.264 119.886 120.200 -0.083 0.000 2.153 108 E HA -0.192 4.159 4.350 0.001 0.000 0.194 108 E C 2.223 178.785 176.600 -0.063 0.000 0.988 108 E CA 0.927 57.298 56.400 -0.049 0.000 0.811 108 E CB -0.065 29.613 29.700 -0.036 0.000 0.746 108 E HN 0.622 nan 8.360 nan 0.000 0.466 109 E N 0.462 120.590 120.200 -0.120 0.000 2.230 109 E HA -0.039 4.312 4.350 0.001 0.000 0.192 109 E C 1.812 178.342 176.600 -0.116 0.000 0.987 109 E CA 0.397 56.736 56.400 -0.102 0.000 0.841 109 E CB 0.097 29.711 29.700 -0.143 0.000 0.783 109 E HN 0.233 nan 8.360 nan 0.000 0.481 110 K N 0.744 120.928 120.400 -0.359 0.000 2.103 110 K HA -0.058 4.263 4.320 0.001 0.000 0.204 110 K C 1.758 178.309 176.600 -0.080 0.000 1.052 110 K CA 0.565 56.511 56.287 -0.568 0.000 0.945 110 K CB 0.099 31.689 32.500 -1.516 0.000 0.722 110 K HN -0.049 nan 8.250 nan 0.000 0.443 111 E N 1.058 121.273 120.200 0.024 0.000 2.273 111 E HA -0.162 4.189 4.350 0.001 0.000 0.198 111 E C 1.800 178.493 176.600 0.154 0.000 1.002 111 E CA 0.941 57.453 56.400 0.187 0.000 0.828 111 E CB -0.141 29.627 29.700 0.112 0.000 0.747 111 E HN 0.105 nan 8.360 nan 0.000 0.491 112 K N -0.325 120.145 120.400 0.117 0.000 2.283 112 K HA -0.098 4.223 4.320 0.001 0.000 0.202 112 K C 1.383 177.903 176.600 -0.133 0.000 1.048 112 K CA 0.729 56.996 56.287 -0.034 0.000 0.948 112 K CB -0.422 31.998 32.500 -0.132 0.000 0.742 112 K HN 0.380 nan 8.250 nan 0.000 0.458 113 Y N -0.089 120.300 120.300 0.150 0.000 2.555 113 Y HA 0.479 5.029 4.550 0.001 0.000 0.259 113 Y C 0.974 177.030 175.900 0.260 0.000 1.179 113 Y CA -0.830 57.411 58.100 0.235 0.000 1.230 113 Y CB -0.261 38.429 38.460 0.384 0.000 1.146 113 Y HN 0.062 nan 8.280 nan 0.000 0.526 114 A N 1.833 124.851 122.820 0.331 0.000 2.540 114 A HA 0.099 4.420 4.320 0.001 0.000 0.239 114 A C 0.571 178.235 177.584 0.133 0.000 1.061 114 A CA -0.428 51.762 52.037 0.254 0.000 0.758 114 A CB -0.252 18.853 19.000 0.175 0.000 0.991 114 A HN 0.555 nan 8.150 nan 0.000 0.502 115 N N 0.959 119.702 118.700 0.072 0.000 2.288 115 N HA 0.323 5.064 4.740 0.001 0.000 0.237 115 N C -0.825 174.701 175.510 0.027 0.000 1.311 115 N CA -0.081 52.995 53.050 0.042 0.000 0.909 115 N CB 0.456 38.958 38.487 0.024 0.000 1.167 115 N HN 0.485 nan 8.380 nan 0.000 0.476 116 D N -1.663 118.754 120.400 0.028 0.000 2.328 116 D HA 0.159 4.800 4.640 0.001 0.000 0.243 116 D C -0.172 176.138 176.300 0.016 0.000 1.324 116 D CA -0.299 53.712 54.000 0.017 0.000 0.966 116 D CB 0.536 41.348 40.800 0.019 0.000 1.324 116 D HN 0.543 nan 8.370 nan 0.000 0.549 117 Q N 1.347 121.151 119.800 0.007 0.000 2.297 117 Q HA 0.001 4.342 4.340 0.001 0.000 0.204 117 Q C 1.751 177.753 176.000 0.003 0.000 0.962 117 Q CA 1.102 56.909 55.803 0.006 0.000 0.879 117 Q CB 0.272 29.008 28.738 -0.004 0.000 0.947 117 Q HN 0.543 nan 8.270 nan 0.000 0.462 118 A N 0.735 123.555 122.820 0.001 0.000 2.121 118 A HA -0.094 4.227 4.320 0.001 0.000 0.218 118 A C 1.877 179.464 177.584 0.005 0.000 1.154 118 A CA 1.512 53.549 52.037 0.000 0.000 0.679 118 A CB -0.223 18.775 19.000 -0.002 0.000 0.795 118 A HN 0.409 nan 8.150 nan 0.000 0.458 119 T N -5.596 108.964 114.554 0.011 0.000 3.132 119 T HA 0.449 4.800 4.350 0.001 0.000 0.274 119 T C 1.131 175.844 174.700 0.021 0.000 1.011 119 T CA 0.885 62.994 62.100 0.014 0.000 0.899 119 T CB 0.173 69.050 68.868 0.015 0.000 1.089 119 T HN 1.572 nan 8.240 nan 0.000 0.543 120 G N 2.178 110.992 108.800 0.023 0.000 2.143 120 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 120 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 120 G C -0.067 174.861 174.900 0.046 0.000 0.991 120 G CA -0.027 45.092 45.100 0.031 0.000 0.689 120 G HN 0.624 nan 8.290 nan 0.000 0.522 121 K N 0.662 121.090 120.400 0.046 0.000 2.150 121 K HA 0.439 4.760 4.320 0.001 0.000 0.261 121 K C 1.817 178.461 176.600 0.074 0.000 1.127 121 K CA -0.001 56.324 56.287 0.062 0.000 0.989 121 K CB 0.204 32.736 32.500 0.053 0.000 1.475 121 K HN 0.569 nan 8.250 nan 0.000 0.391 122 I N -1.295 119.336 120.570 0.101 0.000 2.716 122 I HA -0.084 4.087 4.170 0.001 0.000 0.259 122 I C 0.366 176.609 176.117 0.210 0.000 1.172 122 I CA 0.167 61.543 61.300 0.127 0.000 1.478 122 I CB 0.059 38.134 38.000 0.126 0.000 1.104 122 I HN 0.307 nan 8.210 nan 0.000 0.439 123 Q N 2.377 122.295 119.800 0.197 0.000 2.293 123 Q HA 0.559 4.900 4.340 0.001 0.000 0.251 123 Q C 0.174 176.191 176.000 0.028 0.000 0.930 123 Q CA 0.360 56.264 55.803 0.168 0.000 0.893 123 Q CB 1.342 30.162 28.738 0.138 0.000 1.215 123 Q HN 0.591 nan 8.270 nan 0.000 0.425 124 G N 0.757 109.426 108.800 -0.220 0.000 2.334 124 G HA2 -0.155 3.806 3.960 0.001 0.000 0.315 124 G HA3 -0.155 3.806 3.960 0.001 0.000 0.315 124 G C -2.110 172.525 174.900 -0.443 0.000 1.284 124 G CA -1.045 43.839 45.100 -0.361 0.000 0.985 124 G HN 0.478 nan 8.290 nan 0.000 0.504 125 Y N 1.547 121.796 120.300 -0.085 0.000 2.442 125 Y HA 0.544 5.095 4.550 0.001 0.000 0.330 125 Y C 0.747 176.561 175.900 -0.143 0.000 1.129 125 Y CA 0.828 59.004 58.100 0.126 0.000 1.365 125 Y CB 0.867 39.530 38.460 0.338 0.000 1.233 125 Y HN 1.391 nan 8.280 nan 0.000 0.529 126 G N 2.412 110.706 108.800 -0.843 0.000 2.600 126 G HA2 0.522 4.483 3.960 0.001 0.000 0.293 126 G HA3 0.522 4.483 3.960 0.001 0.000 0.293 126 G C -1.819 172.363 174.900 -1.198 0.000 1.408 126 G CA -0.719 43.767 45.100 -1.024 0.000 0.782 126 G HN 0.703 nan 8.290 nan 0.000 0.482 127 S N -1.054 114.227 115.700 -0.699 0.000 2.533 127 S HA 0.520 4.991 4.470 0.001 0.000 0.271 127 S C -1.021 173.560 174.600 -0.031 0.000 1.143 127 S CA -0.705 57.313 58.200 -0.304 0.000 0.891 127 S CB 1.698 64.751 63.200 -0.245 0.000 1.105 127 S HN 0.699 nan 8.310 nan 0.000 0.468 128 K N 3.688 124.154 120.400 0.110 0.000 2.349 128 K HA 0.297 4.618 4.320 0.001 0.000 0.288 128 K C -0.865 175.730 176.600 -0.009 0.000 1.058 128 K CA -0.352 55.984 56.287 0.082 0.000 0.953 128 K CB 0.137 32.666 32.500 0.049 0.000 0.997 128 K HN 0.474 nan 8.250 nan 0.000 0.477 129 L N 3.121 124.328 121.223 -0.026 0.000 2.436 129 L HA 0.231 4.572 4.340 0.001 0.000 0.265 129 L C 0.504 177.336 176.870 -0.062 0.000 1.168 129 L CA 0.080 54.890 54.840 -0.049 0.000 0.815 129 L CB 0.776 42.809 42.059 -0.044 0.000 1.109 129 L HN 0.663 nan 8.230 nan 0.000 0.462 130 A N 1.751 124.527 122.820 -0.073 0.000 2.511 130 A HA 0.350 4.671 4.320 0.001 0.000 0.242 130 A C 0.444 177.990 177.584 -0.063 0.000 1.069 130 A CA 0.151 52.142 52.037 -0.076 0.000 0.763 130 A CB -0.414 18.537 19.000 -0.082 0.000 1.001 130 A HN 0.949 nan 8.150 nan 0.000 0.498 131 N N -0.220 118.440 118.700 -0.066 0.000 2.167 131 N HA 0.161 4.902 4.740 0.001 0.000 0.234 131 N C -0.592 174.882 175.510 -0.060 0.000 1.312 131 N CA 0.006 53.019 53.050 -0.061 0.000 0.861 131 N CB 0.353 38.799 38.487 -0.069 0.000 1.217 131 N HN 0.653 nan 8.380 nan 0.000 0.504 132 N N -1.167 117.495 118.700 -0.062 0.000 3.308 132 N HA 0.450 5.191 4.740 0.001 0.000 0.276 132 N C 0.320 175.795 175.510 -0.058 0.000 1.533 132 N CA -0.305 52.708 53.050 -0.061 0.000 0.878 132 N CB 0.312 38.755 38.487 -0.073 0.000 1.566 132 N HN -0.073 nan 8.380 nan 0.000 0.546 133 A N 0.198 122.984 122.820 -0.056 0.000 1.902 133 A HA 0.017 4.338 4.320 0.001 0.000 0.217 133 A C 0.995 178.549 177.584 -0.050 0.000 1.181 133 A CA 1.640 53.648 52.037 -0.049 0.000 0.623 133 A CB -1.366 17.606 19.000 -0.046 0.000 0.818 133 A HN 1.054 nan 8.150 nan 0.000 0.443 134 S N 0.025 115.692 115.700 -0.055 0.000 2.537 134 S HA 0.342 4.813 4.470 0.001 0.000 0.286 134 S C 0.892 175.452 174.600 -0.066 0.000 1.299 134 S CA -0.048 58.118 58.200 -0.057 0.000 1.067 134 S CB 1.045 64.210 63.200 -0.059 0.000 0.864 134 S HN 0.748 nan 8.310 nan 0.000 0.494 135 G N 2.765 111.523 108.800 -0.069 0.000 3.332 135 G HA2 0.082 4.043 3.960 0.001 0.000 0.242 135 G HA3 0.082 4.043 3.960 0.001 0.000 0.242 135 G C 0.423 175.246 174.900 -0.128 0.000 1.276 135 G CA -0.462 44.585 45.100 -0.088 0.000 0.988 135 G HN 0.766 nan 8.290 nan 0.000 0.517 136 Q N 0.124 119.853 119.800 -0.118 0.000 2.300 136 Q HA 0.222 4.562 4.340 0.001 0.000 0.280 136 Q C -0.103 175.780 176.000 -0.195 0.000 1.033 136 Q CA 0.654 56.370 55.803 -0.146 0.000 0.903 136 Q CB 1.283 29.964 28.738 -0.096 0.000 1.195 136 Q HN 0.304 nan 8.270 nan 0.000 0.386 137 L N 1.978 123.002 121.223 -0.332 0.000 2.319 137 L HA 0.460 4.801 4.340 0.001 0.000 0.267 137 L C -0.314 176.469 176.870 -0.146 0.000 1.011 137 L CA -0.876 53.739 54.840 -0.376 0.000 0.818 137 L CB 1.729 43.265 42.059 -0.872 0.000 1.316 137 L HN 0.473 nan 8.230 nan 0.000 0.432 138 E N -0.194 120.050 120.200 0.074 0.000 2.207 138 E HA 0.173 4.524 4.350 0.001 0.000 0.270 138 E C -1.174 175.708 176.600 0.469 0.000 0.927 138 E CA -0.419 56.146 56.400 0.275 0.000 0.799 138 E CB 1.716 31.517 29.700 0.169 0.000 1.172 138 E HN 0.416 nan 8.360 nan 0.000 0.404 139 W N 4.870 126.352 121.300 0.304 0.000 1.438 139 W HA 0.103 4.764 4.660 0.002 0.000 0.455 139 W C -0.656 175.990 176.519 0.211 0.000 0.656 139 W CA 0.288 57.746 57.345 0.189 0.000 2.049 139 W CB -0.311 29.192 29.460 0.072 0.000 1.683 139 W HN 0.585 nan 8.180 nan 0.000 0.228 140 E N 1.154 121.409 120.200 0.092 0.000 2.390 140 E HA 0.258 4.609 4.350 0.001 0.000 0.280 140 E C -1.586 175.014 176.600 0.001 0.000 0.992 140 E CA -0.801 55.603 56.400 0.008 0.000 0.790 140 E CB 1.627 31.317 29.700 -0.017 0.000 1.248 140 E HN -0.142 nan 8.360 nan 0.000 0.447 141 D N 0.999 121.415 120.400 0.027 0.000 2.299 141 D HA 0.427 5.068 4.640 0.001 0.000 0.243 141 D C -0.888 175.539 176.300 0.212 0.000 0.982 141 D CA -0.216 53.823 54.000 0.063 0.000 0.924 141 D CB 1.413 42.301 40.800 0.147 0.000 1.238 141 D HN 0.530 nan 8.370 nan 0.000 0.484 142 Y N -1.470 118.948 120.300 0.196 0.000 2.615 142 Y HA 0.722 5.273 4.550 0.001 0.000 0.341 142 Y C -1.968 174.255 175.900 0.538 0.000 1.089 142 Y CA -1.591 56.696 58.100 0.312 0.000 1.049 142 Y CB 1.304 39.835 38.460 0.119 0.000 1.296 142 Y HN 0.221 nan 8.280 nan 0.000 0.470 143 F N 2.959 123.299 119.950 0.650 0.000 2.518 143 F HA 0.669 5.197 4.527 0.002 0.000 0.323 143 F C -2.017 174.075 175.800 0.485 0.000 1.129 143 F CA -1.562 56.717 58.000 0.466 0.000 0.920 143 F CB 1.430 40.570 39.000 0.234 0.000 1.160 143 F HN 0.557 nan 8.300 nan 0.000 0.440 144 F N 6.365 126.195 119.950 -0.201 0.000 2.539 144 F HA 0.571 5.098 4.527 0.001 0.000 0.318 144 F C -1.316 174.382 175.800 -0.170 0.000 1.135 144 F CA -0.311 57.638 58.000 -0.085 0.000 0.915 144 F CB 0.965 40.000 39.000 0.058 0.000 1.176 144 F HN 0.658 nan 8.300 nan 0.000 0.440 145 H N 3.779 122.498 119.070 -0.586 0.000 3.064 145 H HA 0.448 5.005 4.556 0.001 0.000 0.352 145 H C -1.874 173.181 175.328 -0.455 0.000 1.260 145 H CA -1.292 54.471 56.048 -0.474 0.000 1.160 145 H CB 0.995 30.517 29.762 -0.401 0.000 1.879 145 H HN 0.823 nan 8.280 nan 0.000 0.544 146 L N 1.517 122.711 121.223 -0.049 0.000 2.453 146 L HA 0.459 4.800 4.340 0.001 0.000 0.272 146 L C 0.420 177.520 176.870 0.385 0.000 1.182 146 L CA 0.606 55.498 54.840 0.087 0.000 0.858 146 L CB 0.582 42.729 42.059 0.148 0.000 1.120 146 L HN 0.975 nan 8.230 nan 0.000 0.474 147 A N 4.443 127.445 122.820 0.303 0.000 2.026 147 A HA 0.179 4.500 4.320 0.001 0.000 0.198 147 A C -0.238 177.616 177.584 0.451 0.000 1.390 147 A CA 0.113 52.415 52.037 0.442 0.000 0.915 147 A CB 0.167 19.297 19.000 0.217 0.000 0.974 147 A HN 0.679 nan 8.150 nan 0.000 0.477 148 Y N 0.077 120.486 120.300 0.182 0.000 2.504 148 Y HA 0.560 5.111 4.550 0.002 0.000 0.344 148 Y C -3.023 172.938 175.900 0.102 0.000 1.023 148 Y CA -2.492 55.682 58.100 0.124 0.000 1.020 148 Y CB 2.382 40.885 38.460 0.071 0.000 1.282 148 Y HN 0.021 nan 8.280 nan 0.000 0.454 149 P HA 0.196 nan 4.420 nan 0.000 0.278 149 P C -0.125 176.892 177.300 -0.472 0.000 1.258 149 P CA -0.174 62.361 63.100 -0.942 0.000 0.811 149 P CB 1.031 32.401 31.700 -0.550 0.000 1.063 150 E N 1.025 120.934 120.200 -0.485 0.000 2.153 150 E HA -0.194 4.157 4.350 0.001 0.000 0.194 150 E C 1.070 177.580 176.600 -0.151 0.000 0.988 150 E CA 1.497 57.767 56.400 -0.217 0.000 0.811 150 E CB -0.516 29.088 29.700 -0.160 0.000 0.746 150 E HN 0.574 nan 8.360 nan 0.000 0.466 151 E N 0.970 121.078 120.200 -0.153 0.000 2.347 151 E HA -0.035 4.316 4.350 0.001 0.000 0.196 151 E C 1.348 177.914 176.600 -0.058 0.000 1.008 151 E CA 0.652 56.996 56.400 -0.094 0.000 0.852 151 E CB -0.012 29.640 29.700 -0.082 0.000 0.783 151 E HN 0.152 nan 8.360 nan 0.000 0.505 152 K N 0.443 120.816 120.400 -0.046 0.000 2.358 152 K HA 0.190 4.511 4.320 0.001 0.000 0.197 152 K C -0.074 176.558 176.600 0.054 0.000 1.025 152 K CA -0.168 56.124 56.287 0.008 0.000 1.104 152 K CB 0.534 33.046 32.500 0.020 0.000 0.855 152 K HN -0.018 nan 8.250 nan 0.000 0.531 153 R N 1.350 121.875 120.500 0.042 0.000 2.410 153 R HA 0.077 4.418 4.340 0.001 0.000 0.288 153 R C -0.477 175.853 176.300 0.050 0.000 1.051 153 R CA -0.455 55.717 56.100 0.120 0.000 1.021 153 R CB 0.576 30.894 30.300 0.029 0.000 1.032 153 R HN -0.084 nan 8.270 nan 0.000 0.481 154 D N 3.573 124.059 120.400 0.144 0.000 2.479 154 D HA 0.090 4.730 4.640 0.001 0.000 0.218 154 D C 0.607 176.939 176.300 0.054 0.000 1.131 154 D CA -0.222 53.831 54.000 0.089 0.000 0.916 154 D CB 0.597 41.477 40.800 0.134 0.000 1.022 154 D HN 0.470 nan 8.370 nan 0.000 0.515 155 L N 2.362 123.463 121.223 -0.203 0.000 2.376 155 L HA -0.070 4.271 4.340 0.001 0.000 0.219 155 L C 2.295 179.107 176.870 -0.096 0.000 1.133 155 L CA 0.758 55.311 54.840 -0.478 0.000 0.816 155 L CB -0.278 41.485 42.059 -0.492 0.000 0.933 155 L HN 0.406 nan 8.230 nan 0.000 0.449 156 S N 0.121 115.824 115.700 0.005 0.000 2.474 156 S HA -0.148 4.323 4.470 0.001 0.000 0.235 156 S C 1.712 176.398 174.600 0.145 0.000 0.997 156 S CA 0.640 58.872 58.200 0.054 0.000 0.949 156 S CB -0.239 62.974 63.200 0.022 0.000 0.766 156 S HN 0.403 nan 8.310 nan 0.000 0.517 157 I N 0.318 121.042 120.570 0.256 0.000 3.793 157 I HA 0.350 4.521 4.170 0.001 0.000 0.315 157 I C -0.438 176.004 176.117 0.541 0.000 1.275 157 I CA -0.621 60.895 61.300 0.361 0.000 1.214 157 I CB 0.046 38.218 38.000 0.287 0.000 1.018 157 I HN 0.243 nan 8.210 nan 0.000 0.439 158 W N 2.027 123.373 121.300 0.077 0.000 2.251 158 W HA 0.372 5.033 4.660 0.001 0.000 0.329 158 W C -2.111 174.324 176.519 -0.139 0.000 1.234 158 W CA -2.770 54.518 57.345 -0.096 0.000 1.228 158 W CB -0.771 28.628 29.460 -0.103 0.000 1.135 158 W HN -0.101 nan 8.180 nan 0.000 0.576 159 P HA -0.025 nan 4.420 nan 0.000 0.263 159 P C 0.183 177.413 177.300 -0.115 0.000 1.195 159 P CA 0.372 63.079 63.100 -0.655 0.000 0.762 159 P CB 0.679 31.534 31.700 -1.408 0.000 0.799 160 K N 0.372 120.808 120.400 0.061 0.000 2.284 160 K HA 0.112 4.433 4.320 0.001 0.000 0.198 160 K C 0.339 176.988 176.600 0.082 0.000 1.048 160 K CA 0.887 57.239 56.287 0.108 0.000 0.987 160 K CB 0.187 32.768 32.500 0.135 0.000 0.800 160 K HN 0.369 nan 8.250 nan 0.000 0.486 161 T N 3.518 118.106 114.554 0.056 0.000 2.786 161 T HA 0.307 4.658 4.350 0.001 0.000 0.283 161 T C -2.751 171.969 174.700 0.034 0.000 0.992 161 T CA -1.816 60.312 62.100 0.047 0.000 0.954 161 T CB 1.875 70.765 68.868 0.036 0.000 0.934 161 T HN -0.062 nan 8.240 nan 0.000 0.440 162 P HA 0.156 nan 4.420 nan 0.000 0.275 162 P C 0.920 178.292 177.300 0.120 0.000 1.228 162 P CA -0.380 62.779 63.100 0.098 0.000 0.786 162 P CB 0.911 32.685 31.700 0.123 0.000 0.927 163 S N 1.033 116.786 115.700 0.089 0.000 2.402 163 S HA -0.239 4.232 4.470 0.001 0.000 0.233 163 S C 1.392 176.055 174.600 0.105 0.000 1.030 163 S CA 1.687 59.939 58.200 0.087 0.000 1.003 163 S CB -0.980 62.255 63.200 0.057 0.000 0.813 163 S HN 0.526 nan 8.310 nan 0.000 0.477 164 D N -0.143 120.317 120.400 0.100 0.000 2.349 164 D HA 0.035 4.676 4.640 0.001 0.000 0.224 164 D C 1.248 177.612 176.300 0.106 0.000 1.029 164 D CA -0.098 53.951 54.000 0.081 0.000 0.879 164 D CB -0.329 40.499 40.800 0.046 0.000 0.906 164 D HN 0.526 nan 8.370 nan 0.000 0.528 165 Y N 0.641 120.980 120.300 0.065 0.000 2.097 165 Y HA -0.213 4.337 4.550 0.001 0.000 0.282 165 Y C 1.942 177.951 175.900 0.182 0.000 1.152 165 Y CA 1.806 59.960 58.100 0.089 0.000 1.136 165 Y CB -0.176 38.302 38.460 0.030 0.000 0.975 165 Y HN -0.006 nan 8.280 nan 0.000 0.498 166 I N -0.460 120.349 120.570 0.398 0.000 2.179 166 I HA -0.309 3.862 4.170 0.001 0.000 0.242 166 I C 2.445 178.680 176.117 0.197 0.000 1.088 166 I CA 1.717 63.257 61.300 0.400 0.000 1.357 166 I CB -0.571 37.548 38.000 0.198 0.000 1.051 166 I HN 0.147 nan 8.210 nan 0.000 0.409 167 E N 0.418 120.680 120.200 0.103 0.000 2.047 167 E HA -0.163 4.188 4.350 0.001 0.000 0.191 167 E C 2.276 178.905 176.600 0.049 0.000 0.987 167 E CA 1.082 57.518 56.400 0.060 0.000 0.799 167 E CB -0.643 29.079 29.700 0.038 0.000 0.752 167 E HN 0.655 nan 8.360 nan 0.000 0.449 168 A N 0.581 123.403 122.820 0.004 0.000 1.858 168 A HA -0.198 4.123 4.320 0.001 0.000 0.216 168 A C 2.524 180.098 177.584 -0.017 0.000 1.190 168 A CA 2.225 54.237 52.037 -0.042 0.000 0.617 168 A CB -1.145 17.787 19.000 -0.114 0.000 0.827 168 A HN 0.443 nan 8.150 nan 0.000 0.443 169 T N 0.709 115.227 114.554 -0.061 0.000 2.777 169 T HA -0.118 4.233 4.350 0.001 0.000 0.266 169 T C 2.168 177.018 174.700 0.251 0.000 1.040 169 T CA 1.926 64.046 62.100 0.034 0.000 1.141 169 T CB -0.408 68.360 68.868 -0.166 0.000 0.868 169 T HN 0.730 nan 8.240 nan 0.000 0.444 170 S N 0.922 116.808 115.700 0.311 0.000 2.561 170 S HA 0.054 4.525 4.470 0.001 0.000 0.225 170 S C 1.704 176.415 174.600 0.186 0.000 0.977 170 S CA 0.492 58.871 58.200 0.299 0.000 0.926 170 S CB -0.074 63.273 63.200 0.246 0.000 0.769 170 S HN 0.288 nan 8.310 nan 0.000 0.533 171 E N 0.714 120.996 120.200 0.136 0.000 2.190 171 E HA 0.087 4.438 4.350 0.001 0.000 0.191 171 E C 1.496 178.153 176.600 0.094 0.000 0.978 171 E CA 0.338 56.792 56.400 0.091 0.000 0.839 171 E CB -0.414 29.323 29.700 0.061 0.000 0.787 171 E HN 0.605 nan 8.360 nan 0.000 0.473 172 Y N 0.598 120.881 120.300 -0.028 0.000 2.133 172 Y HA -0.085 4.466 4.550 0.002 0.000 0.287 172 Y C 1.974 177.827 175.900 -0.079 0.000 1.134 172 Y CA 1.692 59.747 58.100 -0.074 0.000 1.133 172 Y CB -0.852 37.548 38.460 -0.099 0.000 0.987 172 Y HN 0.064 nan 8.280 nan 0.000 0.502 173 A N 0.852 123.613 122.820 -0.099 0.000 1.859 173 A HA -0.264 4.057 4.320 0.001 0.000 0.217 173 A C 2.325 179.760 177.584 -0.248 0.000 1.198 173 A CA 2.247 54.191 52.037 -0.154 0.000 0.629 173 A CB -0.904 18.183 19.000 0.145 0.000 0.830 173 A HN 0.490 nan 8.150 nan 0.000 0.446 174 K N -0.921 119.436 120.400 -0.073 0.000 2.030 174 K HA -0.294 4.027 4.320 0.001 0.000 0.222 174 K C 2.161 178.610 176.600 -0.253 0.000 1.056 174 K CA 2.114 58.320 56.287 -0.136 0.000 0.957 174 K CB -0.792 31.732 32.500 0.041 0.000 0.727 174 K HN 0.628 nan 8.250 nan 0.000 0.452 175 C N 0.767 119.944 119.300 -0.205 0.000 2.413 175 C HA -0.099 4.362 4.460 0.001 0.000 0.277 175 C C 2.675 177.440 174.990 -0.375 0.000 1.265 175 C CA 0.498 59.379 59.018 -0.229 0.000 1.752 175 C CB -0.845 26.805 27.740 -0.150 0.000 1.998 175 C HN 0.438 nan 8.230 nan 0.000 0.489 176 L N 0.308 121.201 121.223 -0.550 0.000 2.141 176 L HA -0.135 4.206 4.340 0.001 0.000 0.209 176 L C 2.817 179.344 176.870 -0.572 0.000 1.094 176 L CA 1.143 55.560 54.840 -0.705 0.000 0.763 176 L CB -0.519 41.040 42.059 -0.834 0.000 0.908 176 L HN 0.278 nan 8.230 nan 0.000 0.437 177 R N 0.494 120.693 120.500 -0.501 0.000 2.075 177 R HA -0.106 4.234 4.340 0.001 0.000 0.232 177 R C 2.128 178.254 176.300 -0.290 0.000 1.126 177 R CA 1.412 57.246 56.100 -0.443 0.000 0.963 177 R CB -0.488 29.350 30.300 -0.769 0.000 0.858 177 R HN 0.228 nan 8.270 nan 0.000 0.435 178 L N -0.033 121.028 121.223 -0.270 0.000 2.017 178 L HA -0.172 4.169 4.340 0.001 0.000 0.208 178 L C 2.213 178.982 176.870 -0.168 0.000 1.073 178 L CA 1.052 55.790 54.840 -0.170 0.000 0.745 178 L CB -0.664 41.310 42.059 -0.142 0.000 0.894 178 L HN 0.250 nan 8.230 nan 0.000 0.432 179 L N 0.302 121.373 121.223 -0.253 0.000 2.081 179 L HA -0.199 4.141 4.340 0.001 0.000 0.212 179 L C 2.543 179.280 176.870 -0.222 0.000 1.080 179 L CA 2.118 56.803 54.840 -0.259 0.000 0.754 179 L CB -0.738 41.062 42.059 -0.432 0.000 0.893 179 L HN 0.165 nan 8.230 nan 0.000 0.433 180 A N -1.891 120.764 122.820 -0.275 0.000 1.929 180 A HA -0.147 4.173 4.320 0.001 0.000 0.216 180 A C 2.249 179.731 177.584 -0.170 0.000 1.176 180 A CA 1.934 53.830 52.037 -0.237 0.000 0.628 180 A CB -1.120 17.774 19.000 -0.178 0.000 0.816 180 A HN 0.492 nan 8.150 nan 0.000 0.444 181 T N 0.266 114.830 114.554 0.017 0.000 2.720 181 T HA -0.166 4.185 4.350 0.001 0.000 0.268 181 T C 1.905 176.667 174.700 0.103 0.000 1.037 181 T CA 1.954 64.143 62.100 0.148 0.000 1.144 181 T CB -0.206 68.703 68.868 0.068 0.000 0.864 181 T HN 0.590 nan 8.240 nan 0.000 0.444 182 K N 0.371 120.780 120.400 0.014 0.000 2.031 182 K HA 0.033 4.354 4.320 0.001 0.000 0.205 182 K C 2.368 178.978 176.600 0.016 0.000 1.049 182 K CA 0.740 57.037 56.287 0.016 0.000 0.939 182 K CB -0.445 32.048 32.500 -0.012 0.000 0.717 182 K HN 0.109 nan 8.250 nan 0.000 0.438 183 V N 1.401 121.295 119.914 -0.033 0.000 2.252 183 V HA -0.270 3.850 4.120 0.001 0.000 0.249 183 V C 2.048 178.127 176.094 -0.025 0.000 1.056 183 V CA 1.882 64.143 62.300 -0.065 0.000 1.022 183 V CB -0.583 31.172 31.823 -0.113 0.000 0.641 183 V HN 0.235 nan 8.190 nan 0.000 0.445 184 F N -0.072 119.891 119.950 0.022 0.000 2.161 184 F HA -0.212 4.316 4.527 0.002 0.000 0.300 184 F C 2.506 178.320 175.800 0.023 0.000 1.089 184 F CA 1.642 59.652 58.000 0.016 0.000 1.282 184 F CB -0.232 38.782 39.000 0.023 0.000 1.010 184 F HN 0.061 nan 8.300 nan 0.000 0.485 185 K N 0.308 120.840 120.400 0.219 0.000 1.991 185 K HA -0.199 4.122 4.320 0.001 0.000 0.212 185 K C 2.303 178.965 176.600 0.104 0.000 1.049 185 K CA 1.371 57.736 56.287 0.130 0.000 0.932 185 K CB -0.472 32.082 32.500 0.090 0.000 0.717 185 K HN 0.203 nan 8.250 nan 0.000 0.441 186 A N 1.128 123.995 122.820 0.078 0.000 1.902 186 A HA -0.141 4.180 4.320 0.001 0.000 0.217 186 A C 2.107 179.743 177.584 0.088 0.000 1.181 186 A CA 1.289 53.364 52.037 0.063 0.000 0.623 186 A CB -0.650 18.369 19.000 0.033 0.000 0.818 186 A HN 0.200 nan 8.150 nan 0.000 0.443 187 L N -0.631 120.641 121.223 0.082 0.000 2.046 187 L HA -0.174 4.167 4.340 0.001 0.000 0.208 187 L C 2.893 179.915 176.870 0.252 0.000 1.077 187 L CA 1.462 56.370 54.840 0.113 0.000 0.747 187 L CB -0.537 41.523 42.059 0.001 0.000 0.896 187 L HN 0.344 nan 8.230 nan 0.000 0.432 188 S N -0.387 115.428 115.700 0.192 0.000 2.353 188 S HA -0.172 4.299 4.470 0.001 0.000 0.222 188 S C 2.024 176.702 174.600 0.130 0.000 1.035 188 S CA 1.433 59.728 58.200 0.159 0.000 1.025 188 S CB -0.257 63.013 63.200 0.116 0.000 0.902 188 S HN 0.166 nan 8.310 nan 0.000 0.440 189 V N 1.629 121.609 119.914 0.110 0.000 2.287 189 V HA -0.168 3.953 4.120 0.001 0.000 0.248 189 V C 2.651 178.803 176.094 0.096 0.000 1.053 189 V CA 1.938 64.289 62.300 0.086 0.000 1.027 189 V CB -1.593 30.272 31.823 0.071 0.000 0.646 189 V HN 0.602 nan 8.190 nan 0.000 0.447 190 G N -0.519 108.361 108.800 0.134 0.000 2.475 190 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 190 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 190 G C 1.538 176.513 174.900 0.126 0.000 1.125 190 G CA 0.926 46.120 45.100 0.156 0.000 0.755 190 G HN 0.487 nan 8.290 nan 0.000 0.565 191 L N -0.398 120.904 121.223 0.132 0.000 2.446 191 L HA 0.237 4.578 4.340 0.001 0.000 0.219 191 L C 2.125 179.013 176.870 0.030 0.000 1.116 191 L CA 0.668 55.532 54.840 0.040 0.000 0.844 191 L CB 0.112 42.200 42.059 0.049 0.000 0.970 191 L HN 0.446 nan 8.230 nan 0.000 0.457 192 G N -0.113 108.717 108.800 0.050 0.000 2.163 192 G HA2 -0.216 3.745 3.960 0.001 0.000 0.213 192 G HA3 -0.216 3.745 3.960 0.001 0.000 0.213 192 G C 0.185 175.106 174.900 0.036 0.000 0.991 192 G CA -0.215 44.907 45.100 0.036 0.000 0.653 192 G HN 0.168 nan 8.290 nan 0.000 0.518 193 L N 0.231 121.482 121.223 0.046 0.000 2.488 193 L HA 0.580 4.921 4.340 0.001 0.000 0.249 193 L C 0.907 177.801 176.870 0.039 0.000 1.151 193 L CA -1.146 53.718 54.840 0.039 0.000 0.806 193 L CB 0.205 42.292 42.059 0.046 0.000 1.261 193 L HN -0.029 nan 8.230 nan 0.000 0.484 194 E N 1.243 121.461 120.200 0.030 0.000 2.390 194 E HA 0.063 4.414 4.350 0.001 0.000 0.261 194 E C -1.682 174.939 176.600 0.035 0.000 1.076 194 E CA -1.569 54.848 56.400 0.029 0.000 0.905 194 E CB 0.506 30.218 29.700 0.020 0.000 0.984 194 E HN 0.305 nan 8.360 nan 0.000 0.427 195 P HA -0.042 nan 4.420 nan 0.000 0.225 195 P C 0.232 177.560 177.300 0.046 0.000 1.156 195 P CA 0.904 64.033 63.100 0.048 0.000 0.787 195 P CB 0.416 32.142 31.700 0.043 0.000 0.802 196 D N -0.564 119.852 120.400 0.028 0.000 2.355 196 D HA -0.041 4.600 4.640 0.001 0.000 0.218 196 D C 1.987 178.280 176.300 -0.012 0.000 1.004 196 D CA 0.328 54.337 54.000 0.015 0.000 0.880 196 D CB 0.040 40.845 40.800 0.008 0.000 0.911 196 D HN 0.055 nan 8.370 nan 0.000 0.528 197 R N 1.271 121.768 120.500 -0.005 0.000 2.064 197 R HA -0.033 4.308 4.340 0.001 0.000 0.228 197 R C 2.319 178.575 176.300 -0.073 0.000 1.144 197 R CA 1.028 57.114 56.100 -0.024 0.000 0.932 197 R CB -0.854 29.447 30.300 0.002 0.000 0.833 197 R HN 0.073 nan 8.270 nan 0.000 0.429 198 L N 0.446 121.624 121.223 -0.076 0.000 2.043 198 L HA -0.201 4.140 4.340 0.001 0.000 0.212 198 L C 2.622 179.220 176.870 -0.453 0.000 1.075 198 L CA 1.950 56.685 54.840 -0.176 0.000 0.752 198 L CB -0.578 41.447 42.059 -0.056 0.000 0.891 198 L HN 0.439 nan 8.230 nan 0.000 0.432 199 E N 0.051 119.951 120.200 -0.499 0.000 2.051 199 E HA -0.229 4.122 4.350 0.001 0.000 0.192 199 E C 2.065 178.485 176.600 -0.299 0.000 0.991 199 E CA 1.087 57.142 56.400 -0.574 0.000 0.799 199 E CB 0.223 29.775 29.700 -0.246 0.000 0.748 199 E HN 0.212 nan 8.360 nan 0.000 0.449 200 K N 0.643 120.941 120.400 -0.170 0.000 2.211 200 K HA -0.081 4.240 4.320 0.001 0.000 0.203 200 K C 1.788 178.322 176.600 -0.110 0.000 1.050 200 K CA 0.720 56.943 56.287 -0.107 0.000 0.945 200 K CB -0.058 32.407 32.500 -0.060 0.000 0.732 200 K HN 0.159 nan 8.250 nan 0.000 0.451 201 E N 0.395 120.515 120.200 -0.133 0.000 2.208 201 E HA -0.079 4.272 4.350 0.001 0.000 0.193 201 E C 1.785 178.312 176.600 -0.122 0.000 0.988 201 E CA 0.935 57.273 56.400 -0.104 0.000 0.828 201 E CB 0.021 29.671 29.700 -0.083 0.000 0.763 201 E HN 0.237 nan 8.360 nan 0.000 0.478 202 V N -3.847 115.951 119.914 -0.193 0.000 3.650 202 V HA 0.484 4.605 4.120 0.001 0.000 0.271 202 V C 1.305 177.317 176.094 -0.137 0.000 1.281 202 V CA 0.913 63.104 62.300 -0.181 0.000 1.120 202 V CB 0.529 32.205 31.823 -0.245 0.000 0.856 202 V HN 0.205 nan 8.190 nan 0.000 0.443 203 G N -1.556 107.173 108.800 -0.119 0.000 2.613 203 G HA2 0.328 4.289 3.960 0.001 0.000 0.199 203 G HA3 0.328 4.289 3.960 0.001 0.000 0.199 203 G C 1.013 175.889 174.900 -0.040 0.000 0.991 203 G CA 0.153 45.215 45.100 -0.063 0.000 0.756 203 G HN 1.936 nan 8.290 nan 0.000 0.515 204 G N -1.260 107.502 108.800 -0.062 0.000 2.806 204 G HA2 0.194 4.155 3.960 0.001 0.000 0.236 204 G HA3 0.194 4.155 3.960 0.001 0.000 0.236 204 G C 1.555 176.474 174.900 0.032 0.000 1.387 204 G CA 1.526 46.612 45.100 -0.023 0.000 0.884 204 G HN 1.794 nan 8.290 nan 0.000 0.560 205 L N -1.914 119.343 121.223 0.056 0.000 2.089 205 L HA 0.203 4.544 4.340 0.001 0.000 0.213 205 L C 3.388 180.317 176.870 0.098 0.000 1.079 205 L CA 4.174 59.077 54.840 0.104 0.000 0.758 205 L CB -2.426 39.688 42.059 0.091 0.000 0.891 205 L HN 2.260 nan 8.230 nan 0.000 0.433 206 E N -0.401 119.831 120.200 0.053 0.000 2.001 206 E HA -0.244 4.106 4.350 0.001 0.000 0.195 206 E C 1.985 178.609 176.600 0.039 0.000 1.002 206 E CA 1.412 57.834 56.400 0.037 0.000 0.819 206 E CB -0.549 29.163 29.700 0.020 0.000 0.769 206 E HN 0.826 nan 8.360 nan 0.000 0.454 207 E N -0.595 119.624 120.200 0.032 0.000 2.460 207 E HA 0.222 4.573 4.350 0.001 0.000 0.200 207 E C 0.619 177.239 176.600 0.034 0.000 1.011 207 E CA -0.373 56.042 56.400 0.026 0.000 0.912 207 E CB 0.372 30.077 29.700 0.008 0.000 0.953 207 E HN 0.420 nan 8.360 nan 0.000 0.494 208 L N 1.996 123.251 121.223 0.054 0.000 2.416 208 L HA 0.219 4.560 4.340 0.001 0.000 0.272 208 L C -0.390 176.551 176.870 0.118 0.000 1.161 208 L CA 0.112 54.991 54.840 0.064 0.000 0.845 208 L CB 0.344 42.455 42.059 0.087 0.000 1.119 208 L HN -0.056 nan 8.230 nan 0.000 0.464 209 L N 5.680 126.962 121.223 0.098 0.000 2.334 209 L HA 0.508 4.849 4.340 0.001 0.000 0.276 209 L C -0.598 176.372 176.870 0.166 0.000 1.014 209 L CA -0.751 54.169 54.840 0.134 0.000 0.815 209 L CB 2.027 44.149 42.059 0.104 0.000 1.268 209 L HN 0.493 nan 8.230 nan 0.000 0.428 210 L N 3.186 124.526 121.223 0.194 0.000 2.325 210 L HA 0.470 4.810 4.340 0.001 0.000 0.281 210 L C -0.707 176.242 176.870 0.132 0.000 1.004 210 L CA -0.703 54.242 54.840 0.174 0.000 0.823 210 L CB 1.804 43.955 42.059 0.154 0.000 1.236 210 L HN 0.546 nan 8.230 nan 0.000 0.415 211 Q N 3.476 123.358 119.800 0.137 0.000 2.316 211 Q HA 0.485 4.826 4.340 0.001 0.000 0.264 211 Q C -0.717 175.256 176.000 -0.044 0.000 0.987 211 Q CA -0.771 55.023 55.803 -0.015 0.000 0.852 211 Q CB 3.048 31.862 28.738 0.126 0.000 1.287 211 Q HN 0.503 nan 8.270 nan 0.000 0.448 212 M N 2.424 121.831 119.600 -0.323 0.000 2.209 212 M HA 0.318 4.799 4.480 0.001 0.000 0.355 212 M C -1.096 175.104 176.300 -0.165 0.000 1.171 212 M CA 0.191 55.332 55.300 -0.265 0.000 1.069 212 M CB 0.825 33.153 32.600 -0.453 0.000 1.622 212 M HN 0.377 nan 8.290 nan 0.000 0.459 213 K N 6.155 126.645 120.400 0.149 0.000 2.545 213 K HA 0.490 4.811 4.320 0.001 0.000 0.252 213 K C -1.712 175.011 176.600 0.205 0.000 0.948 213 K CA -0.394 56.100 56.287 0.344 0.000 0.827 213 K CB 0.960 33.780 32.500 0.535 0.000 1.128 213 K HN 0.847 nan 8.250 nan 0.000 0.429 214 I N 3.736 124.445 120.570 0.232 0.000 2.312 214 I HA 0.155 4.326 4.170 0.001 0.000 0.291 214 I C -0.479 175.655 176.117 0.029 0.000 1.031 214 I CA -0.743 60.555 61.300 -0.004 0.000 1.293 214 I CB 0.956 39.040 38.000 0.141 0.000 1.403 214 I HN 0.493 nan 8.210 nan 0.000 0.484 215 N N 5.891 124.476 118.700 -0.191 0.000 2.419 215 N HA 0.275 5.016 4.740 0.001 0.000 0.264 215 N C -1.100 174.008 175.510 -0.669 0.000 1.031 215 N CA -0.448 52.397 53.050 -0.342 0.000 0.951 215 N CB 0.919 39.215 38.487 -0.319 0.000 1.101 215 N HN 0.467 nan 8.380 nan 0.000 0.488 216 Y N 2.975 122.786 120.300 -0.815 0.000 2.345 216 Y HA 0.340 4.891 4.550 0.001 0.000 0.331 216 Y C -1.400 174.131 175.900 -0.616 0.000 0.959 216 Y CA -0.980 56.632 58.100 -0.813 0.000 1.204 216 Y CB 0.382 38.187 38.460 -1.093 0.000 1.135 216 Y HN 0.507 nan 8.280 nan 0.000 0.477 217 Y N 8.021 128.044 120.300 -0.461 0.000 2.593 217 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 217 Y C -2.212 173.507 175.900 -0.302 0.000 0.986 217 Y CA -2.751 55.220 58.100 -0.215 0.000 1.262 217 Y CB 0.438 38.851 38.460 -0.078 0.000 1.098 217 Y HN 0.570 nan 8.280 nan 0.000 0.506 218 P HA 0.023 nan 4.420 nan 0.000 0.271 218 P C -0.396 177.095 177.300 0.319 0.000 1.233 218 P CA -0.494 62.644 63.100 0.063 0.000 0.789 218 P CB 0.793 32.593 31.700 0.167 0.000 0.951 219 K N 0.081 120.602 120.400 0.202 0.000 2.440 219 K HA 0.186 4.506 4.320 0.001 0.000 0.270 219 K C -0.185 176.520 176.600 0.175 0.000 0.980 219 K CA 0.312 56.685 56.287 0.143 0.000 0.953 219 K CB 0.038 32.596 32.500 0.097 0.000 0.925 219 K HN 0.452 nan 8.250 nan 0.000 0.497 220 C N 4.307 123.508 119.300 -0.165 0.000 2.431 220 C HA 0.380 4.840 4.460 0.001 0.000 0.321 220 C C -1.622 173.124 174.990 -0.407 0.000 1.202 220 C CA -1.972 56.660 59.018 -0.644 0.000 1.398 220 C CB 1.072 28.009 27.740 -1.339 0.000 2.047 220 C HN 0.709 nan 8.230 nan 0.000 0.465 221 P HA -0.021 nan 4.420 nan 0.000 0.225 221 P C -0.020 177.170 177.300 -0.184 0.000 1.156 221 P CA 1.319 64.313 63.100 -0.176 0.000 0.787 221 P CB 0.276 31.916 31.700 -0.101 0.000 0.802 222 Q N 0.149 119.786 119.800 -0.271 0.000 3.075 222 Q HA 0.204 4.545 4.340 0.001 0.000 0.318 222 Q C -1.898 173.943 176.000 -0.265 0.000 0.907 222 Q CA -1.702 53.976 55.803 -0.207 0.000 0.882 222 Q CB 1.326 29.970 28.738 -0.157 0.000 1.386 222 Q HN 0.214 nan 8.270 nan 0.000 0.408 223 P HA -0.185 nan 4.420 nan 0.000 0.218 223 P C 0.291 177.464 177.300 -0.213 0.000 1.149 223 P CA 1.218 64.139 63.100 -0.298 0.000 0.817 223 P CB 0.401 31.956 31.700 -0.243 0.000 0.785 224 E N -0.587 119.518 120.200 -0.158 0.000 2.512 224 E HA 0.062 4.413 4.350 0.001 0.000 0.195 224 E C 1.552 178.090 176.600 -0.102 0.000 1.083 224 E CA 0.119 56.447 56.400 -0.121 0.000 0.873 224 E CB -0.383 29.264 29.700 -0.088 0.000 0.897 224 E HN 0.330 nan 8.360 nan 0.000 0.514 225 L N -0.399 120.759 121.223 -0.109 0.000 2.664 225 L HA 0.358 4.699 4.340 0.001 0.000 0.233 225 L C 0.766 177.604 176.870 -0.053 0.000 1.113 225 L CA -0.291 54.506 54.840 -0.072 0.000 0.896 225 L CB 0.351 42.375 42.059 -0.058 0.000 1.163 225 L HN 0.007 nan 8.230 nan 0.000 0.497 226 A N 0.250 123.023 122.820 -0.079 0.000 2.485 226 A HA 0.841 5.162 4.320 0.001 0.000 0.292 226 A C -1.199 176.366 177.584 -0.031 0.000 1.147 226 A CA -0.444 51.590 52.037 -0.006 0.000 0.750 226 A CB 1.671 20.685 19.000 0.023 0.000 1.331 226 A HN 0.025 nan 8.150 nan 0.000 0.419 227 L N 0.289 121.538 121.223 0.043 0.000 2.381 227 L HA 0.515 4.856 4.340 0.001 0.000 0.268 227 L C 1.501 178.462 176.870 0.152 0.000 0.997 227 L CA -0.600 54.250 54.840 0.018 0.000 0.818 227 L CB 2.178 44.221 42.059 -0.028 0.000 1.310 227 L HN 0.969 nan 8.230 nan 0.000 0.416 228 G N 1.601 110.463 108.800 0.104 0.000 2.433 228 G HA2 -0.054 3.907 3.960 0.001 0.000 0.216 228 G HA3 -0.054 3.907 3.960 0.001 0.000 0.216 228 G C 0.263 175.368 174.900 0.341 0.000 1.186 228 G CA 0.709 45.969 45.100 0.265 0.000 0.779 228 G HN 0.300 nan 8.290 nan 0.000 0.543 229 V N 0.844 120.870 119.914 0.186 0.000 2.760 229 V HA 0.429 4.550 4.120 0.001 0.000 0.309 229 V C -0.281 175.867 176.094 0.091 0.000 1.077 229 V CA -1.068 61.329 62.300 0.162 0.000 0.910 229 V CB 1.901 33.856 31.823 0.220 0.000 1.008 229 V HN 0.708 nan 8.190 nan 0.000 0.424 230 E N 5.231 125.468 120.200 0.061 0.000 2.428 230 E HA 0.456 4.807 4.350 0.001 0.000 0.257 230 E C 0.200 176.877 176.600 0.129 0.000 1.197 230 E CA -0.075 56.351 56.400 0.043 0.000 0.974 230 E CB 0.742 30.447 29.700 0.007 0.000 0.976 230 E HN 0.991 nan 8.360 nan 0.000 0.463 231 A N 2.656 125.507 122.820 0.052 0.000 2.522 231 A HA 0.186 4.507 4.320 0.001 0.000 0.256 231 A C -0.154 177.478 177.584 0.079 0.000 1.086 231 A CA 0.182 52.269 52.037 0.083 0.000 0.763 231 A CB -0.442 18.631 19.000 0.123 0.000 1.024 231 A HN 0.782 nan 8.150 nan 0.000 0.502 232 H N 0.163 119.156 119.070 -0.129 0.000 2.967 232 H HA 0.644 5.201 4.556 0.001 0.000 0.318 232 H C -0.872 174.321 175.328 -0.224 0.000 1.375 232 H CA -0.127 55.827 56.048 -0.158 0.000 1.132 232 H CB 0.529 30.189 29.762 -0.170 0.000 1.848 232 H HN 0.653 nan 8.280 nan 0.000 0.524 233 T N -0.408 114.088 114.554 -0.098 0.000 2.925 233 T HA 0.324 4.675 4.350 0.001 0.000 0.285 233 T C -0.391 174.436 174.700 0.212 0.000 1.021 233 T CA -0.843 61.270 62.100 0.022 0.000 1.042 233 T CB 1.453 70.397 68.868 0.127 0.000 1.037 233 T HN 0.432 nan 8.240 nan 0.000 0.481 234 D N 1.368 121.947 120.400 0.299 0.000 2.302 234 D HA 0.231 4.872 4.640 0.001 0.000 0.248 234 D C 1.608 178.050 176.300 0.236 0.000 1.094 234 D CA -0.627 53.548 54.000 0.291 0.000 0.897 234 D CB 1.642 42.639 40.800 0.328 0.000 1.200 234 D HN 0.508 nan 8.370 nan 0.000 0.429 235 V N 0.089 120.126 119.914 0.206 0.000 3.306 235 V HA -0.036 4.085 4.120 0.001 0.000 0.264 235 V C 1.027 177.352 176.094 0.384 0.000 1.149 235 V CA 0.263 62.741 62.300 0.296 0.000 1.143 235 V CB -0.933 31.014 31.823 0.207 0.000 0.767 235 V HN 0.450 nan 8.190 nan 0.000 0.476 236 S N 0.842 116.738 115.700 0.326 0.000 2.592 236 S HA 0.512 4.983 4.470 0.001 0.000 0.256 236 S C 1.419 176.136 174.600 0.195 0.000 1.369 236 S CA 0.169 58.546 58.200 0.296 0.000 0.984 236 S CB 1.116 64.532 63.200 0.359 0.000 0.919 236 S HN 0.869 nan 8.310 nan 0.000 0.576 237 A N 0.859 123.770 122.820 0.150 0.000 1.855 237 A HA 0.386 4.707 4.320 0.001 0.000 0.213 237 A C 0.816 178.486 177.584 0.143 0.000 1.195 237 A CA 0.544 52.684 52.037 0.172 0.000 0.610 237 A CB -0.626 18.523 19.000 0.249 0.000 0.837 237 A HN 0.745 nan 8.150 nan 0.000 0.444 238 L N -0.893 120.387 121.223 0.095 0.000 2.409 238 L HA 0.489 4.830 4.340 0.001 0.000 0.262 238 L C -1.182 175.637 176.870 -0.084 0.000 0.992 238 L CA -0.653 54.116 54.840 -0.119 0.000 0.817 238 L CB 2.636 44.477 42.059 -0.365 0.000 1.350 238 L HN -0.021 nan 8.230 nan 0.000 0.411 239 T N 1.245 115.676 114.554 -0.205 0.000 2.824 239 T HA 0.633 4.984 4.350 0.001 0.000 0.282 239 T C -0.898 173.577 174.700 -0.376 0.000 0.993 239 T CA -0.355 61.665 62.100 -0.134 0.000 0.967 239 T CB 1.014 69.907 68.868 0.042 0.000 0.960 239 T HN 0.105 nan 8.240 nan 0.000 0.441 240 F N 2.455 122.355 119.950 -0.083 0.000 2.458 240 F HA 0.679 5.206 4.527 0.001 0.000 0.336 240 F C -0.138 175.654 175.800 -0.012 0.000 1.114 240 F CA -1.064 56.899 58.000 -0.062 0.000 0.987 240 F CB 1.187 40.120 39.000 -0.111 0.000 1.130 240 F HN 0.329 nan 8.300 nan 0.000 0.458 241 I N 4.300 124.987 120.570 0.195 0.000 2.466 241 I HA 0.398 4.569 4.170 0.001 0.000 0.289 241 I C -0.782 175.475 176.117 0.233 0.000 1.026 241 I CA -0.301 61.127 61.300 0.213 0.000 1.078 241 I CB 1.622 39.746 38.000 0.208 0.000 1.249 241 I HN 0.362 nan 8.210 nan 0.000 0.429 242 L N 5.954 127.339 121.223 0.270 0.000 2.344 242 L HA 0.711 5.052 4.340 0.001 0.000 0.272 242 L C -0.576 176.543 176.870 0.414 0.000 1.035 242 L CA -0.782 54.168 54.840 0.184 0.000 0.807 242 L CB 1.347 43.403 42.059 -0.006 0.000 1.237 242 L HN 0.737 nan 8.230 nan 0.000 0.442 243 H N -1.213 118.060 119.070 0.338 0.000 2.990 243 H HA 0.329 4.885 4.556 0.001 0.000 0.343 243 H C -0.656 174.895 175.328 0.371 0.000 1.270 243 H CA -1.193 55.106 56.048 0.418 0.000 1.118 243 H CB 0.559 30.477 29.762 0.260 0.000 1.861 243 H HN 0.466 nan 8.280 nan 0.000 0.544 244 N N 1.474 120.498 118.700 0.541 0.000 2.389 244 N HA 0.041 4.782 4.740 0.001 0.000 0.237 244 N C -0.153 175.547 175.510 0.315 0.000 1.148 244 N CA -0.155 53.114 53.050 0.365 0.000 0.854 244 N CB -0.141 38.569 38.487 0.373 0.000 1.115 244 N HN 0.756 nan 8.380 nan 0.000 0.492 245 M N -1.362 118.529 119.600 0.484 0.000 2.732 245 M HA -0.158 4.323 4.480 0.001 0.000 0.207 245 M C -1.231 175.230 176.300 0.269 0.000 0.513 245 M CA 0.307 55.839 55.300 0.387 0.000 0.652 245 M CB -2.404 30.314 32.600 0.197 0.000 2.410 245 M HN 0.068 nan 8.290 nan 0.000 0.660 246 V N 1.680 121.741 119.914 0.245 0.000 2.459 246 V HA 0.570 4.691 4.120 0.001 0.000 0.295 246 V C -1.669 174.421 176.094 -0.006 0.000 1.029 246 V CA -1.212 61.175 62.300 0.144 0.000 0.874 246 V CB 2.128 34.034 31.823 0.139 0.000 0.985 246 V HN 0.093 nan 8.190 nan 0.000 0.438 247 P HA 0.418 nan 4.420 nan 0.000 0.274 247 P C 0.453 177.613 177.300 -0.233 0.000 1.231 247 P CA 0.182 63.194 63.100 -0.148 0.000 0.790 247 P CB 1.726 33.363 31.700 -0.106 0.000 0.951 248 G N 0.913 109.585 108.800 -0.213 0.000 4.180 248 G HA2 -0.054 3.907 3.960 0.001 0.000 0.166 248 G HA3 -0.054 3.907 3.960 0.001 0.000 0.166 248 G C -0.472 174.332 174.900 -0.159 0.000 0.816 248 G CA -0.229 44.726 45.100 -0.242 0.000 0.880 248 G HN 0.522 nan 8.290 nan 0.000 0.399 249 L N 2.625 123.790 121.223 -0.097 0.000 2.462 249 L HA 0.578 4.919 4.340 0.001 0.000 0.272 249 L C -0.056 176.865 176.870 0.085 0.000 1.166 249 L CA 0.318 55.169 54.840 0.018 0.000 0.880 249 L CB 0.549 42.632 42.059 0.040 0.000 1.142 249 L HN 0.342 nan 8.230 nan 0.000 0.473 250 Q N 5.248 125.158 119.800 0.182 0.000 2.397 250 Q HA 0.648 4.989 4.340 0.001 0.000 0.275 250 Q C -1.596 174.762 176.000 0.597 0.000 1.090 250 Q CA -1.002 55.008 55.803 0.345 0.000 0.809 250 Q CB 2.616 31.540 28.738 0.311 0.000 1.362 250 Q HN 0.413 nan 8.270 nan 0.000 0.431 251 L N 1.696 123.292 121.223 0.622 0.000 2.386 251 L HA 0.483 4.824 4.340 0.001 0.000 0.271 251 L C -0.973 176.073 176.870 0.293 0.000 0.993 251 L CA -0.485 54.655 54.840 0.501 0.000 0.819 251 L CB 1.128 43.440 42.059 0.422 0.000 1.294 251 L HN 0.659 nan 8.230 nan 0.000 0.414 252 F N 4.294 124.085 119.950 -0.265 0.000 2.335 252 F HA 0.424 4.952 4.527 0.001 0.000 0.365 252 F C -0.871 174.736 175.800 -0.323 0.000 1.122 252 F CA -0.490 57.042 58.000 -0.780 0.000 1.151 252 F CB 0.338 38.605 39.000 -1.222 0.000 1.282 252 F HN 0.345 nan 8.300 nan 0.000 0.513 253 Y N 4.225 124.044 120.300 -0.801 0.000 2.406 253 Y HA 0.298 4.849 4.550 0.001 0.000 0.340 253 Y C 0.025 175.481 175.900 -0.740 0.000 0.975 253 Y CA -1.534 56.129 58.100 -0.729 0.000 1.056 253 Y CB 1.109 39.107 38.460 -0.769 0.000 1.210 253 Y HN 0.661 nan 8.280 nan 0.000 0.448 254 E N 4.295 123.764 120.200 -1.219 0.000 2.024 254 E HA -0.266 4.085 4.350 0.001 0.000 0.171 254 E C 1.128 177.304 176.600 -0.706 0.000 1.417 254 E CA 1.071 56.957 56.400 -0.857 0.000 0.650 254 E CB -1.268 27.979 29.700 -0.755 0.000 1.044 254 E HN 1.153 nan 8.360 nan 0.000 0.308 255 G N -0.851 107.367 108.800 -0.970 0.000 2.184 255 G HA2 -0.383 3.578 3.960 0.001 0.000 0.264 255 G HA3 -0.383 3.578 3.960 0.001 0.000 0.264 255 G C 0.166 174.623 174.900 -0.739 0.000 0.975 255 G CA 0.777 45.414 45.100 -0.772 0.000 0.642 255 G HN 0.395 nan 8.290 nan 0.000 0.536 256 K N -1.730 118.132 120.400 -0.896 0.000 2.482 256 K HA 0.589 4.910 4.320 0.001 0.000 0.257 256 K C -1.155 175.275 176.600 -0.283 0.000 0.969 256 K CA -0.769 55.340 56.287 -0.296 0.000 0.842 256 K CB 1.346 33.790 32.500 -0.093 0.000 1.359 256 K HN 0.346 nan 8.250 nan 0.000 0.441 257 W N 0.936 122.361 121.300 0.209 0.000 2.342 257 W HA 0.472 5.132 4.660 0.001 0.000 0.310 257 W C -0.205 176.413 176.519 0.165 0.000 1.128 257 W CA -0.525 56.968 57.345 0.246 0.000 1.322 257 W CB 0.990 30.585 29.460 0.225 0.000 1.251 257 W HN 0.239 nan 8.180 nan 0.000 0.439 258 V N 4.002 124.153 119.914 0.395 0.000 2.465 258 V HA 0.286 4.407 4.120 0.001 0.000 0.279 258 V C 0.417 176.687 176.094 0.292 0.000 1.045 258 V CA -0.473 62.015 62.300 0.314 0.000 0.938 258 V CB 1.239 33.284 31.823 0.370 0.000 0.986 258 V HN 0.381 nan 8.190 nan 0.000 0.467 259 T N 4.718 119.391 114.554 0.199 0.000 2.806 259 T HA 0.532 4.883 4.350 0.001 0.000 0.290 259 T C 0.377 175.137 174.700 0.101 0.000 0.966 259 T CA -0.122 62.058 62.100 0.134 0.000 1.060 259 T CB 1.249 70.162 68.868 0.074 0.000 0.927 259 T HN 0.936 nan 8.240 nan 0.000 0.485 260 A N 4.493 127.362 122.820 0.082 0.000 2.462 260 A HA 0.396 4.717 4.320 0.001 0.000 0.243 260 A C 0.597 178.227 177.584 0.077 0.000 1.076 260 A CA -0.320 51.767 52.037 0.083 0.000 0.773 260 A CB 0.253 19.281 19.000 0.046 0.000 1.010 260 A HN 0.678 nan 8.150 nan 0.000 0.493 261 K N 0.664 121.125 120.400 0.102 0.000 2.098 261 K HA 0.327 4.648 4.320 0.001 0.000 0.244 261 K C -0.754 175.869 176.600 0.038 0.000 1.014 261 K CA -0.381 55.920 56.287 0.023 0.000 0.917 261 K CB 1.026 33.501 32.500 -0.042 0.000 1.072 261 K HN 0.604 nan 8.250 nan 0.000 0.477 262 C N 2.237 121.561 119.300 0.039 0.000 2.135 262 C HA 0.225 4.686 4.460 0.001 0.000 0.345 262 C C 0.257 175.295 174.990 0.081 0.000 1.067 262 C CA -0.879 58.231 59.018 0.154 0.000 1.517 262 C CB -0.951 26.898 27.740 0.182 0.000 1.923 262 C HN 0.290 nan 8.230 nan 0.000 0.466 263 V N 6.457 126.388 119.914 0.028 0.000 2.408 263 V HA 0.234 4.355 4.120 0.001 0.000 0.267 263 V C -1.976 174.127 176.094 0.015 0.000 1.047 263 V CA -1.275 60.990 62.300 -0.058 0.000 0.937 263 V CB 0.613 32.306 31.823 -0.216 0.000 0.999 263 V HN 0.614 nan 8.190 nan 0.000 0.472 264 P HA 0.284 nan 4.420 nan 0.000 0.271 264 P C -0.101 177.198 177.300 -0.002 0.000 1.216 264 P CA 0.130 63.227 63.100 -0.006 0.000 0.771 264 P CB 0.356 32.052 31.700 -0.007 0.000 0.864 265 D N -1.261 119.136 120.400 -0.005 0.000 3.090 265 D HA -0.125 4.516 4.640 0.001 0.000 0.215 265 D C 0.091 176.496 176.300 0.175 0.000 1.140 265 D CA 1.520 55.546 54.000 0.044 0.000 0.937 265 D CB -1.768 39.042 40.800 0.017 0.000 1.108 265 D HN 0.531 nan 8.370 nan 0.000 0.420 266 S N -0.739 115.036 115.700 0.126 0.000 2.747 266 S HA 0.828 5.299 4.470 0.001 0.000 0.300 266 S C 0.031 174.689 174.600 0.096 0.000 1.121 266 S CA -0.877 57.441 58.200 0.196 0.000 0.995 266 S CB 2.525 65.818 63.200 0.156 0.000 1.113 266 S HN 0.170 nan 8.310 nan 0.000 0.547 267 I N 1.492 122.118 120.570 0.092 0.000 2.478 267 I HA 0.291 4.462 4.170 0.001 0.000 0.287 267 I C -1.004 175.167 176.117 0.091 0.000 1.042 267 I CA -1.137 60.191 61.300 0.046 0.000 1.067 267 I CB 2.186 40.137 38.000 -0.082 0.000 1.233 267 I HN 0.434 nan 8.210 nan 0.000 0.431 268 V N 6.531 126.496 119.914 0.084 0.000 2.521 268 V HA 0.169 4.290 4.120 0.001 0.000 0.286 268 V C 0.258 176.295 176.094 -0.096 0.000 1.034 268 V CA 0.201 62.465 62.300 -0.060 0.000 1.045 268 V CB 0.926 32.711 31.823 -0.063 0.000 0.974 268 V HN 0.696 nan 8.190 nan 0.000 0.480 269 M N 5.166 124.623 119.600 -0.238 0.000 2.311 269 M HA 0.471 4.952 4.480 0.001 0.000 0.325 269 M C -0.979 175.071 176.300 -0.417 0.000 1.061 269 M CA -0.454 54.606 55.300 -0.400 0.000 0.957 269 M CB 1.335 33.649 32.600 -0.476 0.000 1.646 269 M HN 0.702 nan 8.290 nan 0.000 0.434 270 H N 4.699 123.567 119.070 -0.336 0.000 2.457 270 H HA 0.393 4.950 4.556 0.002 0.000 0.335 270 H C -0.447 174.760 175.328 -0.203 0.000 1.115 270 H CA -0.566 55.350 56.048 -0.219 0.000 1.219 270 H CB 1.792 31.459 29.762 -0.157 0.000 1.471 270 H HN 0.563 nan 8.280 nan 0.000 0.491 271 I N 2.507 123.070 120.570 -0.012 0.000 2.556 271 I HA 0.060 4.231 4.170 0.001 0.000 0.284 271 I C 1.283 177.473 176.117 0.123 0.000 1.114 271 I CA 0.355 61.667 61.300 0.019 0.000 1.418 271 I CB 0.635 38.656 38.000 0.035 0.000 1.394 271 I HN 0.599 nan 8.210 nan 0.000 0.552 272 G N 4.035 112.903 108.800 0.114 0.000 2.597 272 G HA2 0.309 4.270 3.960 0.001 0.000 0.317 272 G HA3 0.309 4.270 3.960 0.001 0.000 0.317 272 G C 0.377 175.348 174.900 0.118 0.000 1.230 272 G CA -0.327 44.865 45.100 0.153 0.000 0.996 272 G HN 0.545 nan 8.290 nan 0.000 0.490 273 D N -0.247 120.224 120.400 0.117 0.000 2.149 273 D HA -0.100 4.541 4.640 0.001 0.000 0.198 273 D C 2.506 178.730 176.300 -0.126 0.000 0.990 273 D CA 1.652 55.656 54.000 0.007 0.000 0.839 273 D CB -0.128 40.716 40.800 0.073 0.000 0.948 273 D HN 0.322 nan 8.370 nan 0.000 0.460 274 T N 0.675 115.204 114.554 -0.042 0.000 2.821 274 T HA -0.022 4.329 4.350 0.001 0.000 0.267 274 T C 2.086 176.769 174.700 -0.028 0.000 1.046 274 T CA 0.412 62.472 62.100 -0.067 0.000 1.139 274 T CB -0.076 68.800 68.868 0.013 0.000 0.871 274 T HN 0.136 nan 8.240 nan 0.000 0.454 275 L N 0.557 121.810 121.223 0.051 0.000 2.109 275 L HA -0.010 4.331 4.340 0.001 0.000 0.207 275 L C 2.726 179.663 176.870 0.112 0.000 1.086 275 L CA 1.260 56.170 54.840 0.116 0.000 0.760 275 L CB -0.457 41.709 42.059 0.178 0.000 0.910 275 L HN 0.355 nan 8.230 nan 0.000 0.437 276 E N 0.922 121.156 120.200 0.057 0.000 2.110 276 E HA -0.233 4.117 4.350 0.001 0.000 0.193 276 E C 2.249 178.795 176.600 -0.090 0.000 0.988 276 E CA 1.188 57.611 56.400 0.038 0.000 0.804 276 E CB 0.024 29.733 29.700 0.014 0.000 0.745 276 E HN 0.451 nan 8.360 nan 0.000 0.458 277 I N 0.630 121.020 120.570 -0.300 0.000 2.202 277 I HA -0.275 3.896 4.170 0.001 0.000 0.242 277 I C 2.394 178.488 176.117 -0.037 0.000 1.091 277 I CA 0.856 61.941 61.300 -0.358 0.000 1.368 277 I CB -0.150 37.588 38.000 -0.436 0.000 1.058 277 I HN 0.191 nan 8.210 nan 0.000 0.410 278 L N 0.267 121.477 121.223 -0.020 0.000 2.131 278 L HA -0.190 4.151 4.340 0.001 0.000 0.210 278 L C 2.506 179.410 176.870 0.057 0.000 1.092 278 L CA 1.652 56.508 54.840 0.026 0.000 0.759 278 L CB -0.481 41.593 42.059 0.025 0.000 0.903 278 L HN 0.379 nan 8.230 nan 0.000 0.435 279 S N -1.621 114.123 115.700 0.075 0.000 2.593 279 S HA -0.030 4.441 4.470 0.001 0.000 0.217 279 S C 0.998 175.626 174.600 0.048 0.000 0.966 279 S CA 0.220 58.445 58.200 0.042 0.000 0.914 279 S CB -0.188 63.024 63.200 0.020 0.000 0.776 279 S HN 0.527 nan 8.310 nan 0.000 0.523 280 N N 0.856 119.638 118.700 0.137 0.000 2.754 280 N HA -0.166 4.575 4.740 0.001 0.000 0.248 280 N C 0.784 176.416 175.510 0.204 0.000 1.093 280 N CA 1.289 54.462 53.050 0.205 0.000 0.699 280 N CB -1.625 36.922 38.487 0.100 0.000 1.016 280 N HN 1.188 nan 8.380 nan 0.000 0.552 281 G N -2.801 106.152 108.800 0.255 0.000 2.195 281 G HA2 -0.297 3.664 3.960 0.001 0.000 0.246 281 G HA3 -0.297 3.664 3.960 0.001 0.000 0.246 281 G C 1.172 176.140 174.900 0.113 0.000 0.984 281 G CA 1.492 46.740 45.100 0.247 0.000 0.633 281 G HN 1.047 nan 8.290 nan 0.000 0.525 282 K N -0.361 120.050 120.400 0.018 0.000 1.987 282 K HA 0.086 4.407 4.320 0.001 0.000 0.216 282 K C 1.195 177.777 176.600 -0.029 0.000 1.051 282 K CA 1.577 57.807 56.287 -0.095 0.000 0.942 282 K CB -0.847 31.470 32.500 -0.305 0.000 0.722 282 K HN 0.753 nan 8.250 nan 0.000 0.444 283 Y N 0.928 121.280 120.300 0.087 0.000 2.304 283 Y HA 0.301 4.852 4.550 0.001 0.000 0.328 283 Y C 0.403 176.361 175.900 0.096 0.000 1.123 283 Y CA -1.298 56.853 58.100 0.085 0.000 1.218 283 Y CB 1.343 39.849 38.460 0.077 0.000 1.207 283 Y HN 0.054 nan 8.280 nan 0.000 0.495 284 K N 2.087 122.647 120.400 0.267 0.000 2.213 284 K HA 0.196 4.517 4.320 0.001 0.000 0.270 284 K C -0.511 176.206 176.600 0.194 0.000 1.002 284 K CA -0.459 55.949 56.287 0.201 0.000 0.868 284 K CB 1.898 34.504 32.500 0.178 0.000 1.093 284 K HN 0.522 nan 8.250 nan 0.000 0.454 285 S N 4.614 120.426 115.700 0.186 0.000 2.473 285 S HA 0.263 4.734 4.470 0.001 0.000 0.312 285 S C 0.177 174.911 174.600 0.222 0.000 1.087 285 S CA -0.711 57.608 58.200 0.198 0.000 1.077 285 S CB -0.434 62.867 63.200 0.169 0.000 1.065 285 S HN 0.560 nan 8.310 nan 0.000 0.510 286 I N 5.166 125.898 120.570 0.270 0.000 2.696 286 I HA 0.273 4.444 4.170 0.001 0.000 0.284 286 I C -0.067 176.258 176.117 0.347 0.000 1.129 286 I CA -0.615 60.853 61.300 0.280 0.000 1.410 286 I CB 0.603 38.780 38.000 0.295 0.000 1.399 286 I HN 0.554 nan 8.210 nan 0.000 0.579 287 L N 7.602 128.971 121.223 0.244 0.000 2.416 287 L HA 0.283 4.624 4.340 0.001 0.000 0.272 287 L C -0.252 176.807 176.870 0.315 0.000 1.161 287 L CA 0.018 54.961 54.840 0.171 0.000 0.845 287 L CB 0.217 42.339 42.059 0.105 0.000 1.119 287 L HN 0.698 nan 8.230 nan 0.000 0.464 288 H N 3.535 122.696 119.070 0.151 0.000 3.014 288 H HA 0.673 5.230 4.556 0.001 0.000 0.337 288 H C -1.501 173.937 175.328 0.184 0.000 1.320 288 H CA -1.175 55.055 56.048 0.304 0.000 1.128 288 H CB 1.808 31.710 29.762 0.234 0.000 1.862 288 H HN 0.679 nan 8.280 nan 0.000 0.536 289 R N 0.623 121.284 120.500 0.269 0.000 2.829 289 R HA 0.650 4.991 4.340 0.001 0.000 0.267 289 R C -1.467 174.866 176.300 0.056 0.000 1.051 289 R CA -0.736 55.402 56.100 0.064 0.000 0.927 289 R CB 1.531 31.715 30.300 -0.194 0.000 1.292 289 R HN 0.796 nan 8.270 nan 0.000 0.445 290 G N 1.342 110.120 108.800 -0.037 0.000 2.723 290 G HA2 0.528 4.489 3.960 0.001 0.000 0.295 290 G HA3 0.528 4.489 3.960 0.001 0.000 0.295 290 G C -0.992 173.764 174.900 -0.240 0.000 1.464 290 G CA -0.829 44.183 45.100 -0.148 0.000 1.012 290 G HN 0.312 nan 8.290 nan 0.000 0.522 291 L N 1.927 122.980 121.223 -0.283 0.000 2.360 291 L HA 0.689 5.030 4.340 0.001 0.000 0.271 291 L C 0.746 177.417 176.870 -0.331 0.000 1.057 291 L CA -1.056 53.619 54.840 -0.275 0.000 0.803 291 L CB 1.712 43.615 42.059 -0.260 0.000 1.207 291 L HN 0.461 nan 8.230 nan 0.000 0.445 292 V N -0.119 119.638 119.914 -0.261 0.000 3.234 292 V HA 0.736 4.857 4.120 0.001 0.000 0.317 292 V C -0.714 175.220 176.094 -0.266 0.000 1.147 292 V CA -0.607 61.552 62.300 -0.235 0.000 1.037 292 V CB 1.847 33.587 31.823 -0.139 0.000 1.148 292 V HN 1.039 nan 8.190 nan 0.000 0.455 293 N N -1.329 117.244 118.700 -0.211 0.000 2.853 293 N HA 0.684 5.425 4.740 0.001 0.000 0.258 293 N C 0.057 175.528 175.510 -0.065 0.000 1.444 293 N CA -0.291 52.661 53.050 -0.163 0.000 0.837 293 N CB 1.561 39.898 38.487 -0.250 0.000 1.489 293 N HN 0.784 nan 8.380 nan 0.000 0.529 294 K N -0.536 119.878 120.400 0.023 0.000 2.314 294 K HA 0.175 4.496 4.320 0.001 0.000 0.198 294 K C 1.231 177.877 176.600 0.077 0.000 1.045 294 K CA 1.118 57.419 56.287 0.024 0.000 0.988 294 K CB -0.781 31.729 32.500 0.018 0.000 0.783 294 K HN 0.705 nan 8.250 nan 0.000 0.484 295 E N -0.537 119.762 120.200 0.165 0.000 2.127 295 E HA 0.025 4.376 4.350 0.001 0.000 0.191 295 E C -0.193 176.478 176.600 0.118 0.000 0.964 295 E CA 0.341 56.812 56.400 0.119 0.000 0.832 295 E CB 0.670 30.415 29.700 0.074 0.000 0.790 295 E HN 0.133 nan 8.360 nan 0.000 0.465 296 K N 0.946 121.454 120.400 0.180 0.000 2.443 296 K HA 0.335 4.656 4.320 0.001 0.000 0.252 296 K C -0.739 175.918 176.600 0.096 0.000 0.933 296 K CA -0.575 55.802 56.287 0.151 0.000 0.792 296 K CB 2.354 34.993 32.500 0.232 0.000 1.185 296 K HN -0.085 nan 8.250 nan 0.000 0.425 297 V N 3.196 123.142 119.914 0.053 0.000 2.493 297 V HA 0.119 4.240 4.120 0.001 0.000 0.292 297 V C 0.894 176.983 176.094 -0.007 0.000 1.016 297 V CA 0.259 62.536 62.300 -0.038 0.000 1.097 297 V CB 0.187 31.952 31.823 -0.097 0.000 0.947 297 V HN 0.599 nan 8.190 nan 0.000 0.479 298 R N 5.439 125.938 120.500 -0.001 0.000 2.368 298 R HA 0.701 5.042 4.340 0.001 0.000 0.302 298 R C -0.980 175.361 176.300 0.069 0.000 1.002 298 R CA -0.519 55.638 56.100 0.096 0.000 0.929 298 R CB 0.859 31.214 30.300 0.093 0.000 1.073 298 R HN 0.713 nan 8.270 nan 0.000 0.464 299 I N 2.768 123.375 120.570 0.062 0.000 2.582 299 I HA 0.306 4.477 4.170 0.001 0.000 0.292 299 I C -0.603 175.465 176.117 -0.082 0.000 1.066 299 I CA -0.790 60.397 61.300 -0.189 0.000 1.053 299 I CB 2.273 40.055 38.000 -0.363 0.000 1.241 299 I HN 0.705 nan 8.210 nan 0.000 0.421 300 S N 4.098 119.672 115.700 -0.210 0.000 2.570 300 S HA 0.619 5.089 4.470 0.001 0.000 0.286 300 S C -1.731 172.766 174.600 -0.172 0.000 1.099 300 S CA -0.730 57.516 58.200 0.077 0.000 0.913 300 S CB 2.093 65.468 63.200 0.292 0.000 1.085 300 S HN 0.628 nan 8.310 nan 0.000 0.480 301 W N 1.413 122.795 121.300 0.135 0.000 2.393 301 W HA 0.617 5.277 4.660 0.001 0.000 0.315 301 W C -0.386 176.178 176.519 0.075 0.000 1.009 301 W CA -0.872 56.536 57.345 0.105 0.000 1.313 301 W CB 1.794 31.289 29.460 0.058 0.000 1.269 301 W HN 0.975 nan 8.180 nan 0.000 0.420 302 A N 3.289 126.193 122.820 0.140 0.000 2.271 302 A HA 0.666 4.986 4.320 0.001 0.000 0.317 302 A C -0.766 176.638 177.584 -0.299 0.000 1.245 302 A CA -0.461 51.501 52.037 -0.125 0.000 0.857 302 A CB 1.098 19.931 19.000 -0.279 0.000 1.175 302 A HN 0.296 nan 8.150 nan 0.000 0.512 303 V N 3.528 123.310 119.914 -0.219 0.000 2.370 303 V HA 0.362 4.483 4.120 0.001 0.000 0.283 303 V C -0.884 175.082 176.094 -0.214 0.000 1.023 303 V CA -0.123 62.081 62.300 -0.160 0.000 0.857 303 V CB 0.546 32.379 31.823 0.017 0.000 0.985 303 V HN 0.705 nan 8.190 nan 0.000 0.443 304 F N 3.356 123.409 119.950 0.170 0.000 2.404 304 F HA 0.406 4.934 4.527 0.002 0.000 0.354 304 F C 0.504 176.393 175.800 0.148 0.000 1.122 304 F CA -0.555 57.545 58.000 0.168 0.000 1.080 304 F CB 0.936 40.060 39.000 0.207 0.000 1.131 304 F HN 0.346 nan 8.300 nan 0.000 0.471 305 C N 3.648 123.123 119.300 0.292 0.000 2.246 305 C HA 0.473 4.934 4.460 0.001 0.000 0.329 305 C C -0.003 175.096 174.990 0.182 0.000 1.221 305 C CA -0.863 58.293 59.018 0.230 0.000 1.697 305 C CB -1.200 26.684 27.740 0.239 0.000 2.312 305 C HN 0.863 nan 8.230 nan 0.000 0.509 306 E N 4.251 124.501 120.200 0.083 0.000 2.369 306 E HA 0.676 5.027 4.350 0.001 0.000 0.270 306 E C -3.011 173.413 176.600 -0.293 0.000 0.909 306 E CA -1.921 54.374 56.400 -0.176 0.000 0.775 306 E CB 2.041 31.599 29.700 -0.236 0.000 1.270 306 E HN 0.256 nan 8.360 nan 0.000 0.445 307 P HA 0.206 nan 4.420 nan 0.000 0.276 307 P C -2.432 174.685 177.300 -0.305 0.000 1.261 307 P CA -1.540 61.341 63.100 -0.365 0.000 0.800 307 P CB -0.411 31.092 31.700 -0.329 0.000 1.066 308 P HA -0.017 nan 4.420 nan 0.000 0.266 308 P C 0.844 178.200 177.300 0.094 0.000 1.195 308 P CA 0.158 63.262 63.100 0.008 0.000 0.768 308 P CB 0.690 32.402 31.700 0.021 0.000 0.838 309 K N 2.093 122.614 120.400 0.201 0.000 2.057 309 K HA -0.047 4.274 4.320 0.001 0.000 0.206 309 K C 0.014 176.744 176.600 0.216 0.000 1.050 309 K CA 1.035 57.521 56.287 0.332 0.000 0.935 309 K CB -0.126 32.532 32.500 0.262 0.000 0.715 309 K HN 0.414 nan 8.250 nan 0.000 0.439 310 D N -0.349 120.131 120.400 0.133 0.000 2.527 310 D HA 0.397 5.038 4.640 0.001 0.000 0.233 310 D C 0.368 176.710 176.300 0.070 0.000 1.063 310 D CA 0.144 54.200 54.000 0.093 0.000 0.880 310 D CB 2.001 42.842 40.800 0.069 0.000 1.457 310 D HN 0.202 nan 8.370 nan 0.000 0.475 311 K N -0.145 120.287 120.400 0.053 0.000 2.275 311 K HA -0.075 4.246 4.320 0.001 0.000 0.435 311 K C -0.009 176.608 176.600 0.029 0.000 0.368 311 K CA 0.542 56.851 56.287 0.035 0.000 1.930 311 K CB -1.815 30.703 32.500 0.030 0.000 0.567 311 K HN 0.504 nan 8.250 nan 0.000 0.350 312 I N 2.616 123.206 120.570 0.033 0.000 2.355 312 I HA 0.481 4.652 4.170 0.001 0.000 0.288 312 I C 0.087 176.227 176.117 0.039 0.000 0.999 312 I CA -1.282 60.031 61.300 0.022 0.000 1.163 312 I CB 2.079 40.079 38.000 -0.001 0.000 1.316 312 I HN 0.196 nan 8.210 nan 0.000 0.454 313 V N 7.726 127.659 119.914 0.031 0.000 2.387 313 V HA 0.103 4.224 4.120 0.001 0.000 0.260 313 V C 0.160 176.272 176.094 0.030 0.000 1.054 313 V CA -0.395 61.927 62.300 0.037 0.000 0.967 313 V CB 0.441 32.281 31.823 0.029 0.000 1.036 313 V HN 0.348 nan 8.190 nan 0.000 0.481 314 L N 7.135 128.381 121.223 0.037 0.000 2.349 314 L HA 0.588 4.929 4.340 0.001 0.000 0.275 314 L C 0.211 177.094 176.870 0.022 0.000 1.115 314 L CA 0.302 55.152 54.840 0.016 0.000 0.820 314 L CB 0.455 42.515 42.059 0.003 0.000 1.135 314 L HN 0.795 nan 8.230 nan 0.000 0.445 315 K N 1.702 122.114 120.400 0.021 0.000 2.642 315 K HA 0.563 4.884 4.320 0.001 0.000 0.290 315 K C -3.144 173.489 176.600 0.056 0.000 1.006 315 K CA -1.825 54.493 56.287 0.051 0.000 0.869 315 K CB 1.075 33.608 32.500 0.055 0.000 1.499 315 K HN 0.078 nan 8.250 nan 0.000 0.403 316 P HA -0.021 nan 4.420 nan 0.000 0.264 316 P C -0.494 176.839 177.300 0.055 0.000 1.179 316 P CA 0.087 63.246 63.100 0.097 0.000 0.763 316 P CB 0.338 32.117 31.700 0.131 0.000 0.806 317 L N 6.105 127.353 121.223 0.043 0.000 2.417 317 L HA 0.149 4.490 4.340 0.001 0.000 0.268 317 L C -0.812 176.072 176.870 0.024 0.000 1.158 317 L CA -1.448 53.408 54.840 0.027 0.000 0.819 317 L CB 0.498 42.570 42.059 0.022 0.000 1.112 317 L HN 0.381 nan 8.230 nan 0.000 0.458 318 P HA -0.137 nan 4.420 nan 0.000 0.217 318 P C 0.875 178.182 177.300 0.011 0.000 1.151 318 P CA 1.103 64.212 63.100 0.014 0.000 0.828 318 P CB 0.281 31.987 31.700 0.011 0.000 0.788 319 E N -0.572 119.634 120.200 0.011 0.000 2.233 319 E HA -0.141 4.210 4.350 0.001 0.000 0.199 319 E C 1.786 178.389 176.600 0.006 0.000 1.004 319 E CA 1.319 57.724 56.400 0.008 0.000 0.819 319 E CB -0.652 29.054 29.700 0.009 0.000 0.738 319 E HN 0.248 nan 8.360 nan 0.000 0.478 320 M N -0.547 119.058 119.600 0.009 0.000 2.371 320 M HA 0.241 4.722 4.480 0.001 0.000 0.246 320 M C 0.504 176.810 176.300 0.010 0.000 1.103 320 M CA 0.125 55.429 55.300 0.007 0.000 1.010 320 M CB -0.154 32.454 32.600 0.013 0.000 1.457 320 M HN 0.010 nan 8.290 nan 0.000 0.486 321 V N 0.227 120.148 119.914 0.011 0.000 2.815 321 V HA 0.839 4.960 4.120 0.001 0.000 0.314 321 V C 0.181 176.276 176.094 0.002 0.000 1.064 321 V CA -0.549 61.756 62.300 0.008 0.000 0.952 321 V CB 1.960 33.791 31.823 0.013 0.000 1.020 321 V HN 0.296 nan 8.190 nan 0.000 0.439 322 S N 0.799 116.498 115.700 -0.002 0.000 2.705 322 S HA 0.767 5.238 4.470 0.001 0.000 0.280 322 S C 0.990 175.586 174.600 -0.006 0.000 1.174 322 S CA 0.416 58.614 58.200 -0.004 0.000 0.823 322 S CB 0.902 64.099 63.200 -0.005 0.000 1.162 322 S HN 2.145 nan 8.310 nan 0.000 0.487 323 V N 0.663 120.573 119.914 -0.006 0.000 2.295 323 V HA -0.075 4.046 4.120 0.001 0.000 0.246 323 V C 2.362 178.450 176.094 -0.011 0.000 1.049 323 V CA 2.429 64.724 62.300 -0.008 0.000 1.024 323 V CB -1.027 30.792 31.823 -0.007 0.000 0.648 323 V HN 0.899 nan 8.190 nan 0.000 0.447 324 E N 1.232 121.426 120.200 -0.011 0.000 2.409 324 E HA -0.014 4.337 4.350 0.001 0.000 0.198 324 E C 0.414 177.005 176.600 -0.016 0.000 1.024 324 E CA 1.103 57.496 56.400 -0.012 0.000 0.861 324 E CB -0.021 29.673 29.700 -0.010 0.000 0.788 324 E HN 0.835 nan 8.360 nan 0.000 0.521 325 S N 0.840 116.531 115.700 -0.016 0.000 2.479 325 S HA 0.286 4.756 4.470 0.001 0.000 0.169 325 S C -2.699 171.890 174.600 -0.018 0.000 1.181 325 S CA -1.321 56.867 58.200 -0.019 0.000 1.169 325 S CB 1.592 64.782 63.200 -0.016 0.000 1.384 325 S HN -0.123 nan 8.310 nan 0.000 0.412 326 P HA 0.429 nan 4.420 nan 0.000 0.275 326 P C 0.028 177.311 177.300 -0.028 0.000 1.266 326 P CA -0.429 62.658 63.100 -0.022 0.000 0.793 326 P CB 0.370 32.054 31.700 -0.026 0.000 1.074 327 A N 1.038 123.849 122.820 -0.015 0.000 2.566 327 A HA -0.047 4.274 4.320 0.001 0.000 0.245 327 A C 1.202 178.736 177.584 -0.082 0.000 1.056 327 A CA 0.455 52.489 52.037 -0.005 0.000 0.757 327 A CB -0.642 18.372 19.000 0.023 0.000 0.979 327 A HN 0.471 nan 8.150 nan 0.000 0.508 328 K N 0.889 121.191 120.400 -0.162 0.000 2.379 328 K HA 0.163 4.484 4.320 0.001 0.000 0.194 328 K C -1.024 175.071 176.600 -0.840 0.000 1.031 328 K CA 0.707 56.686 56.287 -0.513 0.000 1.037 328 K CB 0.172 32.258 32.500 -0.690 0.000 0.824 328 K HN 0.693 nan 8.250 nan 0.000 0.516 329 F N 1.203 121.170 119.950 0.027 0.000 2.561 329 F HA 0.314 4.842 4.527 0.001 0.000 0.313 329 F C -2.284 173.524 175.800 0.013 0.000 1.126 329 F CA -2.755 55.264 58.000 0.031 0.000 0.918 329 F CB 1.468 40.496 39.000 0.048 0.000 1.199 329 F HN -0.168 nan 8.300 nan 0.000 0.444 330 P HA 0.327 nan 4.420 nan 0.000 0.276 330 P C -2.803 174.548 177.300 0.085 0.000 1.261 330 P CA -1.827 61.319 63.100 0.078 0.000 0.800 330 P CB 0.252 31.966 31.700 0.024 0.000 1.066 331 P HA 0.346 nan 4.420 nan 0.000 0.276 331 P C -0.334 176.992 177.300 0.042 0.000 1.230 331 P CA 0.186 63.315 63.100 0.049 0.000 0.776 331 P CB 0.569 32.289 31.700 0.034 0.000 0.888 332 R N 0.559 121.093 120.500 0.056 0.000 2.651 332 R HA 0.438 4.779 4.340 0.001 0.000 0.278 332 R C 0.035 176.385 176.300 0.083 0.000 1.010 332 R CA -0.714 55.426 56.100 0.065 0.000 0.896 332 R CB 1.855 32.212 30.300 0.096 0.000 1.211 332 R HN 0.460 nan 8.270 nan 0.000 0.456 333 T N -0.997 113.609 114.554 0.086 0.000 2.748 333 T HA 0.030 4.381 4.350 0.001 0.000 0.304 333 T C 1.128 175.945 174.700 0.195 0.000 1.041 333 T CA -0.385 61.788 62.100 0.122 0.000 1.033 333 T CB 0.373 69.303 68.868 0.105 0.000 0.995 333 T HN 0.441 nan 8.240 nan 0.000 0.536 334 F N 1.697 121.679 119.950 0.054 0.000 2.065 334 F HA -0.039 4.488 4.527 0.001 0.000 0.298 334 F C 2.647 178.511 175.800 0.106 0.000 1.112 334 F CA 1.805 59.853 58.000 0.079 0.000 1.212 334 F CB -1.249 37.786 39.000 0.058 0.000 0.975 334 F HN 0.764 nan 8.300 nan 0.000 0.476 335 A N -0.255 122.615 122.820 0.082 0.000 1.883 335 A HA -0.260 4.060 4.320 0.001 0.000 0.217 335 A C 2.165 179.722 177.584 -0.046 0.000 1.186 335 A CA 1.875 53.881 52.037 -0.050 0.000 0.624 335 A CB -0.993 18.022 19.000 0.025 0.000 0.822 335 A HN 0.603 nan 8.150 nan 0.000 0.444 336 Q N -1.696 118.118 119.800 0.022 0.000 2.096 336 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 336 Q C 2.051 178.083 176.000 0.052 0.000 0.982 336 Q CA 1.943 57.763 55.803 0.028 0.000 0.850 336 Q CB -0.327 28.436 28.738 0.042 0.000 0.901 336 Q HN 0.954 nan 8.270 nan 0.000 0.422 337 H N 0.328 119.389 119.070 -0.015 0.000 2.353 337 H HA -0.100 4.457 4.556 0.001 0.000 0.300 337 H C 1.734 177.048 175.328 -0.024 0.000 1.090 337 H CA 1.794 57.849 56.048 0.011 0.000 1.327 337 H CB -0.126 29.642 29.762 0.009 0.000 1.383 337 H HN 0.171 nan 8.280 nan 0.000 0.508 338 I N 0.158 120.589 120.570 -0.233 0.000 2.226 338 I HA -0.210 3.961 4.170 0.001 0.000 0.245 338 I C 2.468 178.470 176.117 -0.192 0.000 1.100 338 I CA 1.717 62.836 61.300 -0.302 0.000 1.374 338 I CB -0.211 37.573 38.000 -0.360 0.000 1.057 338 I HN 0.352 nan 8.210 nan 0.000 0.413 339 E N 0.444 120.581 120.200 -0.105 0.000 2.072 339 E HA -0.288 4.063 4.350 0.001 0.000 0.190 339 E C 2.102 178.721 176.600 0.031 0.000 0.982 339 E CA 1.550 57.927 56.400 -0.038 0.000 0.803 339 E CB -0.261 29.423 29.700 -0.027 0.000 0.755 339 E HN 0.534 nan 8.360 nan 0.000 0.453 340 H N 0.401 119.432 119.070 -0.066 0.000 2.387 340 H HA 0.011 4.567 4.556 0.001 0.000 0.299 340 H C 1.716 177.050 175.328 0.009 0.000 1.090 340 H CA 2.165 58.215 56.048 0.004 0.000 1.332 340 H CB 0.155 29.912 29.762 -0.009 0.000 1.386 340 H HN 0.072 nan 8.280 nan 0.000 0.516 341 K N -0.266 120.022 120.400 -0.188 0.000 2.002 341 K HA -0.119 4.201 4.320 0.001 0.000 0.209 341 K C 2.732 179.234 176.600 -0.164 0.000 1.048 341 K CA 1.549 57.695 56.287 -0.235 0.000 0.930 341 K CB -0.720 31.629 32.500 -0.251 0.000 0.714 341 K HN 0.296 nan 8.250 nan 0.000 0.438 342 L N 1.017 122.172 121.223 -0.113 0.000 1.978 342 L HA -0.223 4.118 4.340 0.001 0.000 0.218 342 L C 2.459 179.312 176.870 -0.028 0.000 1.075 342 L CA 2.371 57.169 54.840 -0.070 0.000 0.767 342 L CB -1.836 40.194 42.059 -0.048 0.000 0.890 342 L HN 0.227 nan 8.230 nan 0.000 0.434 343 F N 1.317 121.190 119.950 -0.128 0.000 2.063 343 F HA -0.113 4.416 4.527 0.003 0.000 0.298 343 F C 2.440 178.161 175.800 -0.131 0.000 1.109 343 F CA 1.960 59.896 58.000 -0.106 0.000 1.212 343 F CB -1.026 37.930 39.000 -0.074 0.000 0.973 343 F HN 0.231 nan 8.300 nan 0.000 0.480 344 G N -0.198 108.458 108.800 -0.240 0.000 2.514 344 G HA2 -0.407 3.554 3.960 0.001 0.000 0.217 344 G HA3 -0.407 3.554 3.960 0.001 0.000 0.217 344 G C 1.781 176.516 174.900 -0.275 0.000 1.198 344 G CA 1.135 46.043 45.100 -0.320 0.000 0.780 344 G HN 0.445 nan 8.290 nan 0.000 0.565 345 K N 1.092 121.372 120.400 -0.201 0.000 2.103 345 K HA -0.013 4.308 4.320 0.001 0.000 0.207 345 K C 1.458 177.958 176.600 -0.167 0.000 1.048 345 K CA 1.263 57.456 56.287 -0.156 0.000 0.930 345 K CB -0.331 32.096 32.500 -0.121 0.000 0.716 345 K HN 0.365 nan 8.250 nan 0.000 0.444 346 E N 0.915 121.001 120.200 -0.191 0.000 2.161 346 E HA 0.220 4.570 4.350 0.001 0.000 0.263 346 E C 0.018 176.453 176.600 -0.275 0.000 1.185 346 E CA 0.735 57.019 56.400 -0.194 0.000 0.938 346 E CB -0.457 29.152 29.700 -0.152 0.000 1.023 346 E HN 0.507 nan 8.360 nan 0.000 0.433 347 Q N 1.906 121.589 119.800 -0.195 0.000 3.293 347 Q HA 0.118 4.459 4.340 0.001 0.000 0.125 347 Q C -0.539 175.387 176.000 -0.124 0.000 0.561 347 Q CA 0.044 55.738 55.803 -0.181 0.000 1.020 347 Q CB -1.556 27.049 28.738 -0.223 0.000 1.481 347 Q HN 0.680 nan 8.270 nan 0.000 0.359 348 E N 1.305 121.443 120.200 -0.103 0.000 2.070 348 E HA 0.562 4.912 4.350 0.001 0.000 0.261 348 E C 0.474 177.035 176.600 -0.066 0.000 0.926 348 E CA 0.667 57.020 56.400 -0.078 0.000 0.760 348 E CB 0.831 30.488 29.700 -0.072 0.000 1.133 348 E HN 1.412 nan 8.360 nan 0.000 0.420 349 E N 0.000 120.164 120.200 -0.060 0.000 2.725 349 E HA 0.000 4.351 4.350 0.001 0.000 0.291 349 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 349 E CB 0.000 nan 29.700 nan 0.000 0.812 349 E HN 0.000 nan 8.360 nan 0.000 0.440