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 3imh_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKTNFVKYE RKDNKDLCEI TLENDAGMAV KVLNYGATLE KVLLDGENMI DATA SEQUENCE LSLNSPEDYS KERNFLGGTV GRIAGRVRAG QWKHGNEIHQ LPLNDGDNHI DATA SEQUENCE HGGIGTDMHV WDFRPSCDSE HARVDLTLFD PDGNNDYPGN LKLHARYELD DATA SEQUENCE NENNLHYLLE AVSDKLTIFN PVNHTYFNLG ERAEDLNLQM NADYYLPVDE DATA SEQUENCE AGLPDRGMAE VAGTAFDFRK TKRIGDALNS DDSQIKLRNG LDHPFILNGN DATA SEQUENCE NPAALLSSNK HRLIVKTNAP ALVLYAGNHF NHTGIVNNIG QYDGITFEAQ DATA SEQUENCE CPPAEGNDLG QITLLPFEKF KRTVDWKFEE GH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.618 174.600 0.029 0.000 1.055 0 S CA 0.000 58.213 58.200 0.022 0.000 1.107 0 S CB 0.000 63.212 63.200 0.019 0.000 0.593 1 L N 3.044 124.286 121.223 0.033 0.000 2.462 1 L HA 0.488 4.829 4.340 0.003 0.000 0.272 1 L C 0.429 177.333 176.870 0.057 0.000 1.166 1 L CA 0.726 55.595 54.840 0.048 0.000 0.880 1 L CB 0.481 42.570 42.059 0.049 0.000 1.142 1 L HN 0.651 nan 8.230 nan 0.000 0.473 2 K N 1.146 121.585 120.400 0.065 0.000 2.556 2 K HA 0.795 5.117 4.320 0.003 0.000 0.274 2 K C -1.172 175.478 176.600 0.082 0.000 0.966 2 K CA -0.909 55.419 56.287 0.067 0.000 0.865 2 K CB 2.072 34.601 32.500 0.049 0.000 1.444 2 K HN 0.440 nan 8.250 nan 0.000 0.433 3 T N -1.311 113.299 114.554 0.094 0.000 2.906 3 T HA 0.602 4.954 4.350 0.003 0.000 0.295 3 T C -0.856 173.914 174.700 0.117 0.000 1.075 3 T CA -0.757 61.416 62.100 0.122 0.000 1.005 3 T CB 1.707 70.675 68.868 0.166 0.000 1.136 3 T HN 0.868 nan 8.240 nan 0.000 0.498 4 N N -0.500 118.285 118.700 0.142 0.000 3.227 4 N HA 0.677 5.419 4.740 0.003 0.000 0.241 4 N C -2.048 173.599 175.510 0.228 0.000 1.480 4 N CA -1.106 52.014 53.050 0.117 0.000 0.886 4 N CB 1.810 40.302 38.487 0.009 0.000 1.406 4 N HN 0.817 nan 8.380 nan 0.000 0.514 5 F N -1.041 118.967 119.950 0.095 0.000 2.668 5 F HA 0.805 5.334 4.527 0.003 0.000 0.309 5 F C -1.934 173.920 175.800 0.091 0.000 1.117 5 F CA -0.783 57.268 58.000 0.085 0.000 0.951 5 F CB 0.839 39.920 39.000 0.135 0.000 1.323 5 F HN 0.093 nan 8.300 nan 0.000 0.451 6 V N 1.849 121.939 119.914 0.294 0.000 2.656 6 V HA 0.428 4.550 4.120 0.003 0.000 0.307 6 V C -0.579 175.721 176.094 0.344 0.000 1.051 6 V CA -1.088 61.337 62.300 0.208 0.000 0.893 6 V CB 1.752 33.649 31.823 0.124 0.000 0.999 6 V HN 0.899 nan 8.190 nan 0.000 0.426 7 K N 2.797 123.369 120.400 0.287 0.000 2.276 7 K HA 0.264 4.586 4.320 0.003 0.000 0.283 7 K C 0.091 176.781 176.600 0.150 0.000 1.044 7 K CA -0.182 56.219 56.287 0.190 0.000 0.944 7 K CB 0.610 33.211 32.500 0.169 0.000 1.012 7 K HN 0.824 nan 8.250 nan 0.000 0.472 8 Y N 1.941 122.285 120.300 0.073 0.000 2.423 8 Y HA 0.293 4.845 4.550 0.003 0.000 0.257 8 Y C -0.236 175.681 175.900 0.029 0.000 1.087 8 Y CA -0.300 57.823 58.100 0.038 0.000 1.258 8 Y CB 0.377 38.847 38.460 0.018 0.000 1.237 8 Y HN 0.695 nan 8.280 nan 0.000 0.517 9 E N -0.117 119.890 120.200 -0.322 0.000 2.357 9 E HA 0.493 4.844 4.350 0.003 0.000 0.264 9 E C -1.368 175.127 176.600 -0.175 0.000 1.164 9 E CA -1.315 54.996 56.400 -0.150 0.000 0.893 9 E CB 0.958 30.640 29.700 -0.030 0.000 1.619 9 E HN -0.060 nan 8.360 nan 0.000 0.464 10 R N 0.598 121.047 120.500 -0.085 0.000 2.670 10 R HA 0.610 4.952 4.340 0.003 0.000 0.289 10 R C -0.905 175.376 176.300 -0.032 0.000 0.965 10 R CA -0.924 55.147 56.100 -0.049 0.000 0.899 10 R CB 2.036 32.327 30.300 -0.016 0.000 1.173 10 R HN 0.591 nan 8.270 nan 0.000 0.456 11 K N 1.241 121.637 120.400 -0.006 0.000 2.557 11 K HA 0.124 4.446 4.320 0.003 0.000 0.257 11 K C -1.246 175.383 176.600 0.049 0.000 0.933 11 K CA -0.437 55.862 56.287 0.020 0.000 0.820 11 K CB 1.180 33.695 32.500 0.026 0.000 1.330 11 K HN 0.496 nan 8.250 nan 0.000 0.432 12 D N 2.613 123.040 120.400 0.044 0.000 2.751 12 D HA -0.200 4.442 4.640 0.003 0.000 0.233 12 D C -0.738 175.591 176.300 0.050 0.000 1.149 12 D CA 1.719 55.750 54.000 0.051 0.000 0.682 12 D CB -1.380 39.463 40.800 0.071 0.000 1.068 12 D HN 0.939 nan 8.370 nan 0.000 0.429 13 N N -1.588 117.134 118.700 0.037 0.000 2.714 13 N HA -0.276 4.466 4.740 0.003 0.000 0.250 13 N C -0.389 175.143 175.510 0.037 0.000 1.117 13 N CA 1.392 54.462 53.050 0.032 0.000 0.719 13 N CB -0.412 38.093 38.487 0.030 0.000 1.081 13 N HN 0.487 nan 8.380 nan 0.000 0.557 14 K N -0.174 120.252 120.400 0.044 0.000 2.443 14 K HA 0.378 4.700 4.320 0.003 0.000 0.251 14 K C -1.293 175.330 176.600 0.038 0.000 0.972 14 K CA -0.935 55.384 56.287 0.054 0.000 0.833 14 K CB 1.415 33.965 32.500 0.085 0.000 1.317 14 K HN -0.075 nan 8.250 nan 0.000 0.441 15 D N 1.865 122.293 120.400 0.046 0.000 2.256 15 D HA 0.206 4.848 4.640 0.003 0.000 0.250 15 D C -0.427 175.864 176.300 -0.014 0.000 1.093 15 D CA -0.107 53.903 54.000 0.016 0.000 0.882 15 D CB 0.858 41.697 40.800 0.065 0.000 1.185 15 D HN 0.218 nan 8.370 nan 0.000 0.437 16 L N 2.372 123.480 121.223 -0.191 0.000 2.264 16 L HA 0.381 4.723 4.340 0.003 0.000 0.289 16 L C -0.238 176.279 176.870 -0.588 0.000 1.044 16 L CA -0.571 54.033 54.840 -0.392 0.000 0.807 16 L CB 1.009 42.671 42.059 -0.662 0.000 1.192 16 L HN 0.272 nan 8.230 nan 0.000 0.425 17 C N 2.192 121.349 119.300 -0.239 0.000 2.614 17 C HA 0.422 4.884 4.460 0.003 0.000 0.320 17 C C 0.132 175.180 174.990 0.098 0.000 1.200 17 C CA -0.757 58.236 59.018 -0.043 0.000 1.700 17 C CB 2.145 29.807 27.740 -0.130 0.000 2.275 17 C HN 0.748 nan 8.230 nan 0.000 0.492 18 E N 1.499 121.827 120.200 0.214 0.000 2.155 18 E HA 0.606 4.958 4.350 0.003 0.000 0.264 18 E C -1.478 175.143 176.600 0.034 0.000 0.886 18 E CA -0.331 56.112 56.400 0.072 0.000 0.752 18 E CB 0.667 30.395 29.700 0.046 0.000 1.133 18 E HN 0.540 nan 8.360 nan 0.000 0.414 19 I N 3.310 123.830 120.570 -0.084 0.000 2.359 19 I HA 0.224 4.395 4.170 0.003 0.000 0.294 19 I C -0.045 176.068 176.117 -0.008 0.000 0.987 19 I CA -0.230 61.065 61.300 -0.008 0.000 1.225 19 I CB 2.080 40.008 38.000 -0.120 0.000 1.366 19 I HN 0.368 nan 8.210 nan 0.000 0.466 20 T N 7.126 121.711 114.554 0.052 0.000 2.779 20 T HA 0.613 4.965 4.350 0.003 0.000 0.280 20 T C -0.290 174.442 174.700 0.054 0.000 0.987 20 T CA -0.525 61.589 62.100 0.023 0.000 0.966 20 T CB 0.644 69.522 68.868 0.017 0.000 0.933 20 T HN 0.250 nan 8.240 nan 0.000 0.442 21 L N 3.428 124.677 121.223 0.043 0.000 2.296 21 L HA 0.617 4.959 4.340 0.003 0.000 0.286 21 L C 0.269 177.172 176.870 0.056 0.000 1.023 21 L CA -0.751 54.134 54.840 0.074 0.000 0.812 21 L CB 1.308 43.428 42.059 0.102 0.000 1.223 21 L HN 0.550 nan 8.230 nan 0.000 0.421 22 E N 2.249 122.485 120.200 0.060 0.000 2.288 22 E HA 0.375 4.727 4.350 0.003 0.000 0.268 22 E C -1.125 175.508 176.600 0.054 0.000 0.885 22 E CA -0.847 55.580 56.400 0.045 0.000 0.767 22 E CB 2.386 32.104 29.700 0.030 0.000 1.220 22 E HN 0.651 nan 8.360 nan 0.000 0.427 23 N N 0.124 118.852 118.700 0.047 0.000 2.989 23 N HA 0.239 4.981 4.740 0.003 0.000 0.338 23 N C -0.380 175.150 175.510 0.032 0.000 1.369 23 N CA -0.598 52.479 53.050 0.046 0.000 0.794 23 N CB 0.426 38.947 38.487 0.057 0.000 1.359 23 N HN 0.209 nan 8.380 nan 0.000 0.609 24 D N -1.190 119.227 120.400 0.028 0.000 2.388 24 D HA 0.304 4.946 4.640 0.003 0.000 0.221 24 D C -0.112 176.202 176.300 0.024 0.000 1.133 24 D CA 0.138 54.151 54.000 0.022 0.000 0.831 24 D CB 0.151 40.962 40.800 0.017 0.000 0.962 24 D HN 0.625 nan 8.370 nan 0.000 0.502 25 A N -0.442 122.396 122.820 0.030 0.000 2.609 25 A HA 0.546 4.868 4.320 0.003 0.000 0.286 25 A C 1.427 179.031 177.584 0.034 0.000 1.138 25 A CA 0.254 52.312 52.037 0.035 0.000 0.960 25 A CB 0.358 19.385 19.000 0.045 0.000 1.208 25 A HN 0.116 nan 8.150 nan 0.000 0.541 26 G N -0.701 108.113 108.800 0.024 0.000 2.157 26 G HA2 -0.235 3.727 3.960 0.003 0.000 0.239 26 G HA3 -0.235 3.727 3.960 0.003 0.000 0.239 26 G C 0.107 175.007 174.900 -0.000 0.000 0.982 26 G CA 0.388 45.496 45.100 0.014 0.000 0.650 26 G HN 0.697 nan 8.290 nan 0.000 0.527 27 M N 1.051 120.654 119.600 0.006 0.000 2.300 27 M HA 0.719 5.201 4.480 0.003 0.000 0.348 27 M C -0.079 176.214 176.300 -0.011 0.000 1.151 27 M CA -0.016 55.275 55.300 -0.015 0.000 1.046 27 M CB 1.407 34.013 32.600 0.010 0.000 1.647 27 M HN 0.775 nan 8.290 nan 0.000 0.451 28 A N 4.692 127.487 122.820 -0.041 0.000 2.359 28 A HA 0.749 5.071 4.320 0.003 0.000 0.303 28 A C -1.549 175.999 177.584 -0.059 0.000 1.066 28 A CA -0.643 51.374 52.037 -0.033 0.000 0.730 28 A CB 1.455 20.433 19.000 -0.036 0.000 1.211 28 A HN 0.620 nan 8.150 nan 0.000 0.439 29 V N 3.303 123.194 119.914 -0.038 0.000 2.495 29 V HA 0.437 4.559 4.120 0.003 0.000 0.298 29 V C -0.353 175.682 176.094 -0.097 0.000 1.031 29 V CA -0.667 61.592 62.300 -0.068 0.000 0.871 29 V CB 1.868 33.687 31.823 -0.005 0.000 0.988 29 V HN 0.848 nan 8.190 nan 0.000 0.432 30 K N 3.916 124.222 120.400 -0.156 0.000 2.274 30 K HA 0.760 5.082 4.320 0.003 0.000 0.262 30 K C -1.356 175.077 176.600 -0.279 0.000 0.961 30 K CA -0.614 55.567 56.287 -0.178 0.000 0.833 30 K CB 2.530 34.931 32.500 -0.164 0.000 1.102 30 K HN 0.395 nan 8.250 nan 0.000 0.436 31 V N 4.187 123.928 119.914 -0.289 0.000 2.735 31 V HA 0.449 4.571 4.120 0.003 0.000 0.310 31 V C -0.394 175.513 176.094 -0.312 0.000 1.061 31 V CA -1.007 61.054 62.300 -0.398 0.000 0.913 31 V CB 2.055 33.609 31.823 -0.448 0.000 1.005 31 V HN 0.587 nan 8.190 nan 0.000 0.428 32 L N 4.078 125.115 121.223 -0.310 0.000 2.317 32 L HA 0.491 4.833 4.340 0.003 0.000 0.281 32 L C 1.339 178.103 176.870 -0.177 0.000 1.024 32 L CA -0.690 54.035 54.840 -0.191 0.000 0.810 32 L CB 1.586 43.562 42.059 -0.138 0.000 1.240 32 L HN 0.822 nan 8.230 nan 0.000 0.427 33 N N 1.705 120.296 118.700 -0.182 0.000 2.381 33 N HA -0.214 4.528 4.740 0.003 0.000 0.182 33 N C 0.525 176.095 175.510 0.099 0.000 1.025 33 N CA 0.481 53.492 53.050 -0.064 0.000 0.888 33 N CB -0.194 38.291 38.487 -0.004 0.000 0.965 33 N HN 0.579 nan 8.380 nan 0.000 0.438 34 Y N 2.303 122.623 120.300 0.033 0.000 2.770 34 Y HA 0.281 4.832 4.550 0.003 0.000 0.342 34 Y C 1.509 177.443 175.900 0.057 0.000 1.221 34 Y CA 0.944 59.107 58.100 0.105 0.000 1.560 34 Y CB -0.273 38.248 38.460 0.101 0.000 1.213 34 Y HN 0.383 nan 8.280 nan 0.000 0.525 35 G N 4.073 112.621 108.800 -0.420 0.000 2.175 35 G HA2 -0.194 3.768 3.960 0.003 0.000 0.265 35 G HA3 -0.194 3.768 3.960 0.003 0.000 0.265 35 G C 0.592 175.194 174.900 -0.498 0.000 0.979 35 G CA 0.376 45.273 45.100 -0.338 0.000 0.663 35 G HN 2.111 nan 8.290 nan 0.000 0.533 36 A N -1.638 120.682 122.820 -0.834 0.000 2.312 36 A HA 0.058 4.379 4.320 0.003 0.000 0.286 36 A C 0.726 178.180 177.584 -0.216 0.000 1.425 36 A CA 2.007 53.604 52.037 -0.733 0.000 0.748 36 A CB -1.868 16.217 19.000 -1.525 0.000 1.126 36 A HN 1.709 nan 8.150 nan 0.000 0.368 37 T N 1.168 115.595 114.554 -0.211 0.000 2.795 37 T HA 0.510 4.862 4.350 0.003 0.000 0.282 37 T C 0.059 174.565 174.700 -0.323 0.000 0.980 37 T CA -0.341 61.653 62.100 -0.177 0.000 1.012 37 T CB 1.247 70.003 68.868 -0.186 0.000 0.936 37 T HN 0.910 nan 8.240 nan 0.000 0.457 38 L N 3.764 124.817 121.223 -0.284 0.000 2.325 38 L HA 0.310 4.652 4.340 0.003 0.000 0.284 38 L C 1.255 177.928 176.870 -0.329 0.000 1.089 38 L CA 0.350 54.934 54.840 -0.428 0.000 0.836 38 L CB 0.162 42.024 42.059 -0.329 0.000 1.184 38 L HN 0.773 nan 8.230 nan 0.000 0.444 39 E N 3.987 123.961 120.200 -0.375 0.000 2.057 39 E HA 0.062 4.413 4.350 0.003 0.000 0.190 39 E C -0.232 176.251 176.600 -0.194 0.000 0.969 39 E CA 0.689 56.888 56.400 -0.335 0.000 0.812 39 E CB 0.475 29.919 29.700 -0.425 0.000 0.777 39 E HN 0.629 nan 8.360 nan 0.000 0.455 40 K N -0.053 120.219 120.400 -0.213 0.000 2.532 40 K HA 0.435 4.756 4.320 0.003 0.000 0.265 40 K C -1.580 174.901 176.600 -0.198 0.000 0.948 40 K CA -0.697 55.483 56.287 -0.180 0.000 0.842 40 K CB 2.991 35.403 32.500 -0.146 0.000 1.392 40 K HN -0.172 nan 8.250 nan 0.000 0.436 41 V N 3.438 123.222 119.914 -0.217 0.000 2.357 41 V HA 0.315 4.437 4.120 0.003 0.000 0.281 41 V C -0.817 175.104 176.094 -0.288 0.000 1.015 41 V CA -0.751 61.391 62.300 -0.265 0.000 0.827 41 V CB 0.892 32.500 31.823 -0.359 0.000 1.018 41 V HN 0.538 nan 8.190 nan 0.000 0.432 42 L N 5.623 126.717 121.223 -0.215 0.000 2.264 42 L HA 0.582 4.924 4.340 0.003 0.000 0.289 42 L C -0.593 176.170 176.870 -0.179 0.000 1.044 42 L CA -0.551 54.182 54.840 -0.179 0.000 0.807 42 L CB 1.499 43.488 42.059 -0.116 0.000 1.192 42 L HN 0.413 nan 8.230 nan 0.000 0.425 43 L N 4.294 125.402 121.223 -0.192 0.000 2.316 43 L HA 0.423 4.765 4.340 0.003 0.000 0.280 43 L C -0.233 176.609 176.870 -0.046 0.000 1.006 43 L CA 0.113 54.875 54.840 -0.131 0.000 0.836 43 L CB 0.677 42.624 42.059 -0.186 0.000 1.221 43 L HN 0.531 nan 8.230 nan 0.000 0.418 44 D N 4.667 125.056 120.400 -0.017 0.000 2.686 44 D HA -0.220 4.422 4.640 0.003 0.000 0.235 44 D C 1.145 177.440 176.300 -0.009 0.000 1.160 44 D CA 1.376 55.377 54.000 0.002 0.000 0.645 44 D CB -1.017 39.802 40.800 0.031 0.000 1.039 44 D HN 1.197 nan 8.370 nan 0.000 0.423 45 G N -0.031 108.749 108.800 -0.032 0.000 2.205 45 G HA2 -0.369 3.593 3.960 0.003 0.000 0.261 45 G HA3 -0.369 3.593 3.960 0.003 0.000 0.261 45 G C 0.128 175.000 174.900 -0.048 0.000 0.980 45 G CA 0.554 45.632 45.100 -0.037 0.000 0.632 45 G HN 0.572 nan 8.290 nan 0.000 0.533 46 E N 0.650 120.818 120.200 -0.054 0.000 2.174 46 E HA 0.414 4.766 4.350 0.003 0.000 0.282 46 E C -0.138 176.385 176.600 -0.128 0.000 0.992 46 E CA -0.847 55.514 56.400 -0.065 0.000 0.803 46 E CB 0.352 30.038 29.700 -0.024 0.000 1.090 46 E HN 0.168 nan 8.360 nan 0.000 0.396 47 N N 4.576 123.207 118.700 -0.115 0.000 2.470 47 N HA 0.026 4.768 4.740 0.003 0.000 0.268 47 N C 0.376 175.795 175.510 -0.152 0.000 1.136 47 N CA 0.084 53.048 53.050 -0.143 0.000 0.961 47 N CB 0.730 39.148 38.487 -0.114 0.000 1.067 47 N HN 0.589 nan 8.380 nan 0.000 0.468 48 M N 3.086 122.563 119.600 -0.206 0.000 2.502 48 M HA 0.173 4.655 4.480 0.003 0.000 0.243 48 M C 0.416 176.715 176.300 -0.001 0.000 1.130 48 M CA 0.288 55.507 55.300 -0.135 0.000 1.055 48 M CB -0.719 31.694 32.600 -0.311 0.000 1.457 48 M HN 0.566 nan 8.290 nan 0.000 0.488 49 I N -2.645 117.864 120.570 -0.102 0.000 3.042 49 I HA 0.473 4.645 4.170 0.003 0.000 0.310 49 I C -0.709 175.327 176.117 -0.135 0.000 1.117 49 I CA -1.221 59.985 61.300 -0.158 0.000 1.003 49 I CB 1.739 39.538 38.000 -0.335 0.000 1.228 49 I HN -0.214 nan 8.210 nan 0.000 0.443 50 L N 2.714 123.858 121.223 -0.133 0.000 2.426 50 L HA 0.370 4.712 4.340 0.003 0.000 0.271 50 L C -0.030 176.770 176.870 -0.116 0.000 1.169 50 L CA 0.266 55.013 54.840 -0.155 0.000 0.836 50 L CB 0.988 42.909 42.059 -0.231 0.000 1.112 50 L HN 0.737 nan 8.230 nan 0.000 0.465 51 S N 2.607 118.231 115.700 -0.126 0.000 2.564 51 S HA 0.597 5.069 4.470 0.003 0.000 0.274 51 S C -0.406 174.110 174.600 -0.140 0.000 1.124 51 S CA -0.802 57.375 58.200 -0.039 0.000 0.869 51 S CB 2.042 65.231 63.200 -0.019 0.000 1.105 51 S HN 0.337 nan 8.310 nan 0.000 0.472 52 L N 1.931 123.045 121.223 -0.182 0.000 2.475 52 L HA 0.333 4.675 4.340 0.003 0.000 0.253 52 L C 1.357 178.143 176.870 -0.140 0.000 1.198 52 L CA -0.751 53.908 54.840 -0.300 0.000 0.814 52 L CB 0.222 41.907 42.059 -0.623 0.000 1.134 52 L HN 0.628 nan 8.230 nan 0.000 0.478 53 N N 0.016 118.628 118.700 -0.146 0.000 2.166 53 N HA -0.101 4.641 4.740 0.003 0.000 0.186 53 N C 0.323 175.786 175.510 -0.077 0.000 1.019 53 N CA 1.061 54.052 53.050 -0.099 0.000 0.856 53 N CB 0.003 38.433 38.487 -0.094 0.000 0.993 53 N HN 0.694 nan 8.380 nan 0.000 0.426 54 S N -1.731 113.926 115.700 -0.073 0.000 2.564 54 S HA 0.478 4.950 4.470 0.003 0.000 0.274 54 S C -2.470 172.101 174.600 -0.049 0.000 1.124 54 S CA -1.269 56.883 58.200 -0.080 0.000 0.869 54 S CB 2.740 65.886 63.200 -0.089 0.000 1.105 54 S HN -0.274 nan 8.310 nan 0.000 0.472 55 P HA -0.087 nan 4.420 nan 0.000 0.216 55 P C 0.964 178.150 177.300 -0.191 0.000 1.150 55 P CA 1.384 64.291 63.100 -0.322 0.000 0.843 55 P CB -0.030 31.069 31.700 -1.003 0.000 0.787 56 E N -0.355 119.720 120.200 -0.209 0.000 2.171 56 E HA -0.197 4.154 4.350 0.003 0.000 0.197 56 E C 1.653 178.257 176.600 0.007 0.000 0.997 56 E CA 1.322 57.742 56.400 0.033 0.000 0.810 56 E CB -0.839 28.885 29.700 0.039 0.000 0.738 56 E HN 0.322 nan 8.360 nan 0.000 0.467 57 D N -0.589 119.797 120.400 -0.023 0.000 2.218 57 D HA -0.148 4.494 4.640 0.003 0.000 0.204 57 D C 1.449 177.676 176.300 -0.123 0.000 0.976 57 D CA 0.812 54.756 54.000 -0.093 0.000 0.853 57 D CB -0.218 40.486 40.800 -0.160 0.000 0.939 57 D HN 0.322 nan 8.370 nan 0.000 0.481 58 Y N 1.322 121.551 120.300 -0.118 0.000 2.256 58 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 58 Y C 2.510 178.298 175.900 -0.186 0.000 1.155 58 Y CA 1.411 59.467 58.100 -0.073 0.000 1.203 58 Y CB -0.260 38.215 38.460 0.025 0.000 0.980 58 Y HN -0.011 nan 8.280 nan 0.000 0.530 59 S N -1.393 114.113 115.700 -0.323 0.000 2.556 59 S HA 0.100 4.572 4.470 0.003 0.000 0.216 59 S C 1.339 175.801 174.600 -0.230 0.000 0.970 59 S CA -0.285 57.534 58.200 -0.635 0.000 0.912 59 S CB 0.007 62.561 63.200 -1.077 0.000 0.790 59 S HN 0.334 nan 8.310 nan 0.000 0.504 60 K N 0.833 121.154 120.400 -0.132 0.000 2.243 60 K HA 0.219 4.541 4.320 0.003 0.000 0.201 60 K C 0.693 177.261 176.600 -0.054 0.000 1.051 60 K CA 0.652 56.892 56.287 -0.078 0.000 0.970 60 K CB 0.206 32.667 32.500 -0.065 0.000 0.755 60 K HN 0.584 nan 8.250 nan 0.000 0.465 61 E N 0.185 120.352 120.200 -0.054 0.000 2.407 61 E HA 0.152 4.504 4.350 0.003 0.000 0.279 61 E C -1.498 175.066 176.600 -0.061 0.000 1.012 61 E CA -0.746 55.628 56.400 -0.043 0.000 0.800 61 E CB 1.644 31.324 29.700 -0.033 0.000 1.276 61 E HN -0.110 nan 8.360 nan 0.000 0.452 62 R N 2.853 123.287 120.500 -0.110 0.000 2.272 62 R HA 0.231 4.573 4.340 0.003 0.000 0.334 62 R C -0.306 175.805 176.300 -0.316 0.000 1.117 62 R CA 0.170 56.094 56.100 -0.293 0.000 0.966 62 R CB 0.091 30.133 30.300 -0.430 0.000 1.049 62 R HN 0.414 nan 8.270 nan 0.000 0.477 63 N N 3.582 122.156 118.700 -0.210 0.000 2.171 63 N HA 0.063 4.805 4.740 0.003 0.000 0.212 63 N C -0.139 175.508 175.510 0.229 0.000 1.184 63 N CA 0.091 53.181 53.050 0.067 0.000 0.888 63 N CB 0.336 38.881 38.487 0.097 0.000 1.038 63 N HN 0.560 nan 8.380 nan 0.000 0.517 64 F N -0.188 119.750 119.950 -0.021 0.000 2.574 64 F HA -0.316 4.213 4.527 0.003 0.000 0.630 64 F C 0.652 176.424 175.800 -0.046 0.000 0.496 64 F CA 0.337 58.205 58.000 -0.221 0.000 0.836 64 F CB -1.514 37.048 39.000 -0.730 0.000 1.679 64 F HN 0.027 nan 8.300 nan 0.000 0.260 65 L N 0.486 121.944 121.223 0.391 0.000 2.578 65 L HA 0.436 4.778 4.340 0.003 0.000 0.279 65 L C 1.273 178.350 176.870 0.346 0.000 1.227 65 L CA 0.559 55.700 54.840 0.503 0.000 0.900 65 L CB 0.403 42.725 42.059 0.438 0.000 1.144 65 L HN 0.855 nan 8.230 nan 0.000 0.496 66 G N 2.053 110.987 108.800 0.223 0.000 2.245 66 G HA2 -0.261 3.701 3.960 0.003 0.000 0.264 66 G HA3 -0.261 3.701 3.960 0.003 0.000 0.264 66 G C 0.569 175.508 174.900 0.064 0.000 0.985 66 G CA 0.129 45.266 45.100 0.061 0.000 0.625 66 G HN 1.333 nan 8.290 nan 0.000 0.536 67 G N -0.658 108.218 108.800 0.127 0.000 2.539 67 G HA2 0.502 4.463 3.960 0.003 0.000 0.258 67 G HA3 0.502 4.463 3.960 0.003 0.000 0.258 67 G C 0.059 175.014 174.900 0.092 0.000 1.202 67 G CA 0.625 45.772 45.100 0.077 0.000 0.851 67 G HN 0.528 nan 8.290 nan 0.000 0.556 68 T N 1.264 115.855 114.554 0.063 0.000 2.875 68 T HA 0.325 4.677 4.350 0.003 0.000 0.307 68 T C 0.229 175.043 174.700 0.189 0.000 1.013 68 T CA -0.141 62.044 62.100 0.141 0.000 0.970 68 T CB 0.574 69.494 68.868 0.086 0.000 0.986 68 T HN 0.239 nan 8.240 nan 0.000 0.536 69 V N 3.494 123.508 119.914 0.167 0.000 2.432 69 V HA 0.835 4.957 4.120 0.003 0.000 0.275 69 V C 0.774 176.927 176.094 0.099 0.000 1.043 69 V CA -0.208 62.181 62.300 0.149 0.000 0.925 69 V CB 1.196 33.119 31.823 0.168 0.000 0.985 69 V HN 1.003 nan 8.190 nan 0.000 0.466 70 G N 3.884 112.729 108.800 0.075 0.000 2.559 70 G HA2 0.386 4.348 3.960 0.003 0.000 0.291 70 G HA3 0.386 4.348 3.960 0.003 0.000 0.291 70 G C -0.078 174.784 174.900 -0.063 0.000 1.424 70 G CA -0.777 44.294 45.100 -0.049 0.000 0.786 70 G HN 0.439 nan 8.290 nan 0.000 0.485 71 R N -1.117 119.236 120.500 -0.246 0.000 2.148 71 R HA 0.176 4.518 4.340 0.003 0.000 0.223 71 R C 0.420 176.518 176.300 -0.336 0.000 1.088 71 R CA 0.865 56.780 56.100 -0.308 0.000 0.985 71 R CB -0.019 29.886 30.300 -0.659 0.000 0.880 71 R HN 0.386 nan 8.270 nan 0.000 0.451 72 I N 0.791 121.297 120.570 -0.106 0.000 2.418 72 I HA 0.269 4.441 4.170 0.003 0.000 0.287 72 I C -0.479 175.676 176.117 0.065 0.000 1.008 72 I CA -0.834 60.460 61.300 -0.010 0.000 1.104 72 I CB 1.916 40.020 38.000 0.173 0.000 1.264 72 I HN -0.020 nan 8.210 nan 0.000 0.438 73 A N 4.924 127.766 122.820 0.037 0.000 2.363 73 A HA 0.794 5.116 4.320 0.003 0.000 0.270 73 A C 0.606 178.242 177.584 0.087 0.000 1.121 73 A CA 0.538 52.680 52.037 0.176 0.000 0.800 73 A CB 0.316 19.400 19.000 0.140 0.000 1.052 73 A HN 1.121 nan 8.150 nan 0.000 0.493 74 G N 1.713 110.506 108.800 -0.011 0.000 2.660 74 G HA2 -0.124 3.838 3.960 0.003 0.000 0.215 74 G HA3 -0.124 3.838 3.960 0.003 0.000 0.215 74 G C -0.255 174.487 174.900 -0.263 0.000 1.345 74 G CA -0.152 44.794 45.100 -0.257 0.000 0.877 74 G HN 0.998 nan 8.290 nan 0.000 0.549 75 R N -1.363 119.023 120.500 -0.190 0.000 2.536 75 R HA 0.648 4.990 4.340 0.003 0.000 0.279 75 R C -0.466 175.822 176.300 -0.019 0.000 1.001 75 R CA -0.687 55.336 56.100 -0.130 0.000 1.027 75 R CB 1.807 32.028 30.300 -0.132 0.000 1.096 75 R HN 0.449 nan 8.270 nan 0.000 0.502 76 V N 2.567 122.509 119.914 0.047 0.000 2.483 76 V HA 0.262 4.383 4.120 0.003 0.000 0.297 76 V C -0.282 175.845 176.094 0.055 0.000 1.027 76 V CA -0.946 61.398 62.300 0.073 0.000 0.855 76 V CB 1.529 33.426 31.823 0.125 0.000 0.995 76 V HN 0.609 nan 8.190 nan 0.000 0.424 77 R N 4.677 125.197 120.500 0.033 0.000 2.480 77 R HA 0.398 4.740 4.340 0.003 0.000 0.303 77 R C 1.075 177.390 176.300 0.026 0.000 0.985 77 R CA 1.185 57.297 56.100 0.020 0.000 1.051 77 R CB -0.238 30.070 30.300 0.014 0.000 0.935 77 R HN 1.464 nan 8.270 nan 0.000 0.410 78 A N 3.147 125.979 122.820 0.019 0.000 2.945 78 A HA -0.196 4.126 4.320 0.003 0.000 0.263 78 A C 1.458 179.050 177.584 0.012 0.000 1.293 78 A CA 1.527 53.572 52.037 0.012 0.000 0.944 78 A CB -2.278 16.723 19.000 0.002 0.000 1.093 78 A HN 2.040 nan 8.150 nan 0.000 0.786 79 G N -2.030 106.791 108.800 0.035 0.000 2.233 79 G HA2 -0.275 3.687 3.960 0.003 0.000 0.270 79 G HA3 -0.275 3.687 3.960 0.003 0.000 0.270 79 G C -0.088 174.791 174.900 -0.035 0.000 1.011 79 G CA 1.162 46.262 45.100 0.001 0.000 0.762 79 G HN 1.356 nan 8.290 nan 0.000 0.511 80 Q N -1.600 118.213 119.800 0.021 0.000 2.316 80 Q HA 0.526 4.868 4.340 0.003 0.000 0.264 80 Q C -0.796 175.308 176.000 0.173 0.000 0.987 80 Q CA -0.955 54.881 55.803 0.055 0.000 0.852 80 Q CB 1.785 30.534 28.738 0.019 0.000 1.287 80 Q HN 0.336 nan 8.270 nan 0.000 0.448 81 W N 4.468 125.771 121.300 0.005 0.000 2.475 81 W HA 0.390 5.051 4.660 0.003 0.000 0.320 81 W C -1.323 175.254 176.519 0.097 0.000 1.022 81 W CA -1.196 56.182 57.345 0.055 0.000 1.240 81 W CB 0.827 30.330 29.460 0.072 0.000 1.328 81 W HN 0.379 nan 8.180 nan 0.000 0.439 82 K N 5.785 126.186 120.400 0.001 0.000 2.213 82 K HA 0.376 4.698 4.320 0.003 0.000 0.270 82 K C -1.171 175.277 176.600 -0.254 0.000 1.002 82 K CA -0.530 55.632 56.287 -0.209 0.000 0.868 82 K CB 0.517 32.968 32.500 -0.083 0.000 1.093 82 K HN 0.707 nan 8.250 nan 0.000 0.454 83 H N 2.128 120.894 119.070 -0.507 0.000 2.823 83 H HA 0.492 5.050 4.556 0.003 0.000 0.332 83 H C 0.478 175.671 175.328 -0.224 0.000 0.980 83 H CA -0.390 55.458 56.048 -0.334 0.000 1.286 83 H CB 1.611 31.102 29.762 -0.452 0.000 1.541 83 H HN 0.861 nan 8.280 nan 0.000 0.521 84 G N 3.173 111.904 108.800 -0.115 0.000 2.583 84 G HA2 -0.428 3.534 3.960 0.003 0.000 0.292 84 G HA3 -0.428 3.534 3.960 0.003 0.000 0.292 84 G C 0.407 175.195 174.900 -0.187 0.000 1.203 84 G CA 0.465 45.490 45.100 -0.126 0.000 0.987 84 G HN 0.691 nan 8.290 nan 0.000 0.554 85 N N 2.537 121.118 118.700 -0.198 0.000 2.313 85 N HA 0.195 4.937 4.740 0.003 0.000 0.207 85 N C -0.204 175.152 175.510 -0.256 0.000 1.141 85 N CA 0.607 53.545 53.050 -0.186 0.000 0.830 85 N CB 0.507 38.919 38.487 -0.125 0.000 1.008 85 N HN 0.541 nan 8.380 nan 0.000 0.481 86 E N 0.671 120.608 120.200 -0.439 0.000 2.183 86 E HA 0.447 4.798 4.350 0.003 0.000 0.271 86 E C -0.005 176.256 176.600 -0.565 0.000 0.919 86 E CA -0.455 55.626 56.400 -0.531 0.000 0.781 86 E CB 2.183 31.411 29.700 -0.787 0.000 1.140 86 E HN 0.063 nan 8.360 nan 0.000 0.402 87 I N 1.801 122.174 120.570 -0.329 0.000 2.465 87 I HA 0.222 4.394 4.170 0.003 0.000 0.291 87 I C -0.405 175.651 176.117 -0.101 0.000 1.014 87 I CA -0.849 60.317 61.300 -0.225 0.000 1.093 87 I CB 1.618 39.536 38.000 -0.136 0.000 1.267 87 I HN 0.408 nan 8.210 nan 0.000 0.431 88 H N 4.389 123.390 119.070 -0.116 0.000 2.472 88 H HA 0.430 4.988 4.556 0.003 0.000 0.338 88 H C -0.752 174.583 175.328 0.010 0.000 1.133 88 H CA -0.492 55.554 56.048 -0.003 0.000 1.216 88 H CB 1.551 31.400 29.762 0.146 0.000 1.497 88 H HN 0.456 nan 8.280 nan 0.000 0.500 89 Q N 4.286 123.733 119.800 -0.588 0.000 2.314 89 Q HA 0.362 4.704 4.340 0.003 0.000 0.259 89 Q C -1.492 174.240 176.000 -0.447 0.000 0.951 89 Q CA -0.486 55.089 55.803 -0.382 0.000 0.909 89 Q CB 0.524 29.097 28.738 -0.274 0.000 1.236 89 Q HN 0.664 nan 8.270 nan 0.000 0.444 90 L N 5.455 126.489 121.223 -0.315 0.000 2.399 90 L HA 0.614 4.956 4.340 0.003 0.000 0.265 90 L C -1.955 174.794 176.870 -0.201 0.000 1.089 90 L CA -2.514 52.082 54.840 -0.407 0.000 0.802 90 L CB 1.109 42.676 42.059 -0.820 0.000 1.180 90 L HN 0.598 nan 8.230 nan 0.000 0.454 91 P HA 0.058 nan 4.420 nan 0.000 0.268 91 P C -0.706 176.713 177.300 0.197 0.000 1.204 91 P CA 0.065 63.225 63.100 0.100 0.000 0.768 91 P CB 0.312 32.113 31.700 0.169 0.000 0.842 92 L N 4.004 125.286 121.223 0.098 0.000 2.387 92 L HA 0.159 4.501 4.340 0.003 0.000 0.267 92 L C 1.340 178.251 176.870 0.068 0.000 1.197 92 L CA -0.107 54.783 54.840 0.084 0.000 1.070 92 L CB -0.478 41.604 42.059 0.038 0.000 1.349 92 L HN 0.443 nan 8.230 nan 0.000 0.422 93 N N -0.154 118.590 118.700 0.073 0.000 2.270 93 N HA -0.043 4.699 4.740 0.003 0.000 0.198 93 N C 0.008 175.517 175.510 -0.001 0.000 1.117 93 N CA -0.101 52.970 53.050 0.035 0.000 0.845 93 N CB 0.414 38.924 38.487 0.038 0.000 0.980 93 N HN 0.368 nan 8.380 nan 0.000 0.486 94 D N -0.128 120.264 120.400 -0.012 0.000 2.861 94 D HA 0.374 5.016 4.640 0.003 0.000 0.357 94 D C 0.961 177.249 176.300 -0.020 0.000 1.250 94 D CA 0.334 54.313 54.000 -0.035 0.000 0.802 94 D CB 0.036 40.785 40.800 -0.084 0.000 1.141 94 D HN 0.300 nan 8.370 nan 0.000 0.489 95 G N 1.596 110.392 108.800 -0.007 0.000 2.601 95 G HA2 -0.376 3.585 3.960 0.003 0.000 0.306 95 G HA3 -0.376 3.585 3.960 0.003 0.000 0.306 95 G C 0.828 175.729 174.900 0.002 0.000 1.172 95 G CA 0.410 45.509 45.100 -0.003 0.000 0.966 95 G HN 0.411 nan 8.290 nan 0.000 0.542 96 D N 2.364 122.763 120.400 -0.001 0.000 2.355 96 D HA 0.147 4.789 4.640 0.003 0.000 0.218 96 D C 1.018 177.323 176.300 0.009 0.000 1.004 96 D CA 0.542 54.543 54.000 0.002 0.000 0.880 96 D CB -0.027 40.772 40.800 -0.002 0.000 0.911 96 D HN 0.339 nan 8.370 nan 0.000 0.528 97 N N -0.519 118.186 118.700 0.010 0.000 2.545 97 N HA 0.185 4.927 4.740 0.003 0.000 0.289 97 N C -0.697 174.850 175.510 0.061 0.000 1.279 97 N CA -0.543 52.523 53.050 0.025 0.000 0.824 97 N CB 1.295 39.779 38.487 -0.004 0.000 1.395 97 N HN 0.022 nan 8.380 nan 0.000 0.526 98 H N -0.242 118.812 119.070 -0.027 0.000 2.499 98 H HA 0.703 5.261 4.556 0.003 0.000 0.340 98 H C -1.051 174.255 175.328 -0.036 0.000 1.148 98 H CA -0.498 55.543 56.048 -0.012 0.000 1.215 98 H CB 1.000 30.761 29.762 -0.003 0.000 1.529 98 H HN 0.465 nan 8.280 nan 0.000 0.510 99 I N 3.525 123.738 120.570 -0.595 0.000 2.722 99 I HA 0.188 4.360 4.170 0.003 0.000 0.295 99 I C -0.705 175.166 176.117 -0.410 0.000 1.161 99 I CA -0.634 60.369 61.300 -0.495 0.000 1.032 99 I CB 1.079 38.817 38.000 -0.437 0.000 1.244 99 I HN 0.957 nan 8.210 nan 0.000 0.421 100 H N 4.507 123.490 119.070 -0.146 0.000 2.820 100 H HA -0.166 4.392 4.556 0.003 0.000 0.295 100 H C 1.071 176.418 175.328 0.032 0.000 1.187 100 H CA 1.120 57.169 56.048 0.003 0.000 1.144 100 H CB -1.633 28.211 29.762 0.136 0.000 1.354 100 H HN 1.119 nan 8.280 nan 0.000 0.395 101 G N -1.753 107.142 108.800 0.159 0.000 2.155 101 G HA2 -0.042 3.920 3.960 0.003 0.000 0.257 101 G HA3 -0.042 3.920 3.960 0.003 0.000 0.257 101 G C 1.468 176.582 174.900 0.358 0.000 0.983 101 G CA 1.263 46.566 45.100 0.338 0.000 0.676 101 G HN 1.725 nan 8.290 nan 0.000 0.528 102 G N -0.287 108.625 108.800 0.186 0.000 2.536 102 G HA2 -0.238 3.724 3.960 0.003 0.000 0.277 102 G HA3 -0.238 3.724 3.960 0.003 0.000 0.277 102 G C 0.372 175.369 174.900 0.160 0.000 1.155 102 G CA 0.161 45.387 45.100 0.210 0.000 0.960 102 G HN 1.323 nan 8.290 nan 0.000 0.544 103 I N 3.636 124.307 120.570 0.168 0.000 2.278 103 I HA 0.441 4.613 4.170 0.003 0.000 0.300 103 I C 1.534 177.778 176.117 0.212 0.000 1.174 103 I CA 0.339 61.724 61.300 0.142 0.000 1.347 103 I CB -0.217 37.853 38.000 0.117 0.000 1.473 103 I HN 0.680 nan 8.210 nan 0.000 0.595 104 G N 2.651 111.551 108.800 0.166 0.000 2.588 104 G HA2 0.187 4.149 3.960 0.003 0.000 0.281 104 G HA3 0.187 4.149 3.960 0.003 0.000 0.281 104 G C 1.171 176.213 174.900 0.237 0.000 1.236 104 G CA 0.052 45.247 45.100 0.158 0.000 0.969 104 G HN 0.566 nan 8.290 nan 0.000 0.504 105 T N -1.902 112.747 114.554 0.158 0.000 2.962 105 T HA -0.130 4.222 4.350 0.003 0.000 0.270 105 T C 1.541 176.457 174.700 0.361 0.000 1.088 105 T CA 1.654 63.886 62.100 0.220 0.000 1.127 105 T CB -0.188 68.795 68.868 0.191 0.000 0.883 105 T HN 0.601 nan 8.240 nan 0.000 0.493 106 D N 1.196 121.708 120.400 0.186 0.000 2.378 106 D HA -0.073 4.568 4.640 0.003 0.000 0.222 106 D C 1.573 177.749 176.300 -0.207 0.000 0.980 106 D CA 0.518 54.528 54.000 0.017 0.000 0.907 106 D CB -0.284 40.507 40.800 -0.015 0.000 0.899 106 D HN 0.463 nan 8.370 nan 0.000 0.527 107 M N -0.431 119.116 119.600 -0.087 0.000 2.333 107 M HA 0.145 4.627 4.480 0.003 0.000 0.257 107 M C -0.299 175.868 176.300 -0.222 0.000 1.078 107 M CA -0.163 55.047 55.300 -0.149 0.000 1.005 107 M CB 0.355 32.922 32.600 -0.055 0.000 1.444 107 M HN -0.109 nan 8.290 nan 0.000 0.496 108 H N -0.685 118.326 119.070 -0.099 0.000 2.525 108 H HA 0.410 4.968 4.556 0.003 0.000 0.340 108 H C -0.546 174.845 175.328 0.105 0.000 1.168 108 H CA -0.453 55.601 56.048 0.010 0.000 1.247 108 H CB 1.422 31.146 29.762 -0.063 0.000 1.568 108 H HN -0.204 nan 8.280 nan 0.000 0.536 109 V N 2.867 122.950 119.914 0.282 0.000 2.385 109 V HA 0.055 4.177 4.120 0.003 0.000 0.269 109 V C -0.576 175.733 176.094 0.359 0.000 1.043 109 V CA -0.585 61.917 62.300 0.336 0.000 0.906 109 V CB -0.328 31.653 31.823 0.264 0.000 0.995 109 V HN 0.581 nan 8.190 nan 0.000 0.467 110 W N 2.318 123.688 121.300 0.118 0.000 2.283 110 W HA 0.446 5.108 4.660 0.003 0.000 0.341 110 W C 0.507 177.134 176.519 0.179 0.000 1.206 110 W CA -0.791 56.634 57.345 0.134 0.000 1.294 110 W CB 0.279 29.817 29.460 0.131 0.000 1.154 110 W HN 0.459 nan 8.180 nan 0.000 0.613 111 D N 0.926 121.552 120.400 0.377 0.000 2.354 111 D HA 0.432 5.074 4.640 0.003 0.000 0.247 111 D C -0.627 175.894 176.300 0.369 0.000 1.138 111 D CA 0.073 54.233 54.000 0.267 0.000 0.958 111 D CB 1.145 42.013 40.800 0.112 0.000 1.144 111 D HN 0.231 nan 8.370 nan 0.000 0.458 112 F N -1.582 118.408 119.950 0.067 0.000 2.662 112 F HA 0.624 5.153 4.527 0.003 0.000 0.312 112 F C -1.130 174.671 175.800 0.001 0.000 1.113 112 F CA -1.263 56.768 58.000 0.052 0.000 0.951 112 F CB 1.869 40.871 39.000 0.004 0.000 1.344 112 F HN 0.154 nan 8.300 nan 0.000 0.462 113 R N 2.579 123.159 120.500 0.133 0.000 2.549 113 R HA 0.439 4.781 4.340 0.003 0.000 0.291 113 R C -3.343 173.081 176.300 0.205 0.000 1.164 113 R CA -1.723 54.403 56.100 0.042 0.000 0.973 113 R CB 2.421 32.731 30.300 0.016 0.000 1.210 113 R HN 0.556 nan 8.270 nan 0.000 0.422 114 P HA 0.240 nan 4.420 nan 0.000 0.282 114 P C -1.199 176.214 177.300 0.188 0.000 1.249 114 P CA -0.187 63.068 63.100 0.258 0.000 0.806 114 P CB 1.781 33.684 31.700 0.337 0.000 0.984 115 S N 0.672 116.474 115.700 0.170 0.000 2.588 115 S HA 0.784 5.256 4.470 0.003 0.000 0.269 115 S C -0.681 174.002 174.600 0.138 0.000 1.157 115 S CA -0.647 57.636 58.200 0.137 0.000 0.824 115 S CB 0.762 64.031 63.200 0.115 0.000 1.126 115 S HN 0.891 nan 8.310 nan 0.000 0.464 116 C N -0.331 119.041 119.300 0.120 0.000 3.288 116 C HA 0.984 5.446 4.460 0.003 0.000 0.318 116 C C -1.379 173.674 174.990 0.105 0.000 1.356 116 C CA -0.240 58.852 59.018 0.123 0.000 1.359 116 C CB 0.618 28.424 27.740 0.112 0.000 1.688 116 C HN 1.273 nan 8.230 nan 0.000 0.467 117 D N -0.441 120.024 120.400 0.108 0.000 3.009 117 D HA 0.447 5.089 4.640 0.003 0.000 0.318 117 D C 0.839 177.171 176.300 0.054 0.000 1.273 117 D CA 0.300 54.349 54.000 0.082 0.000 1.001 117 D CB 0.453 41.310 40.800 0.095 0.000 1.411 117 D HN 0.805 nan 8.370 nan 0.000 0.577 118 S N -1.379 114.341 115.700 0.032 0.000 2.474 118 S HA -0.064 4.408 4.470 0.003 0.000 0.235 118 S C 0.910 175.486 174.600 -0.039 0.000 0.997 118 S CA 0.976 59.178 58.200 0.004 0.000 0.949 118 S CB -0.480 62.722 63.200 0.003 0.000 0.766 118 S HN 0.525 nan 8.310 nan 0.000 0.517 119 E N -0.472 119.679 120.200 -0.082 0.000 2.421 119 E HA 0.233 4.585 4.350 0.003 0.000 0.209 119 E C -0.409 175.891 176.600 -0.500 0.000 0.871 119 E CA 0.121 56.343 56.400 -0.296 0.000 1.064 119 E CB 0.472 29.947 29.700 -0.375 0.000 1.075 119 E HN 0.653 nan 8.360 nan 0.000 0.513 120 H N -0.766 118.336 119.070 0.054 0.000 2.895 120 H HA 0.627 5.185 4.556 0.003 0.000 0.373 120 H C -1.231 174.146 175.328 0.082 0.000 1.174 120 H CA -0.849 55.242 56.048 0.071 0.000 1.144 120 H CB 2.027 31.833 29.762 0.073 0.000 1.793 120 H HN 0.042 nan 8.280 nan 0.000 0.551 121 A N 2.325 125.284 122.820 0.233 0.000 2.343 121 A HA 0.751 5.073 4.320 0.003 0.000 0.316 121 A C -0.475 177.230 177.584 0.203 0.000 1.104 121 A CA -0.783 51.363 52.037 0.183 0.000 0.768 121 A CB 0.809 19.894 19.000 0.141 0.000 1.213 121 A HN 0.842 nan 8.150 nan 0.000 0.456 122 R N 0.196 120.810 120.500 0.190 0.000 2.764 122 R HA 0.831 5.172 4.340 0.003 0.000 0.270 122 R C -2.160 174.264 176.300 0.207 0.000 1.014 122 R CA -0.758 55.462 56.100 0.200 0.000 0.904 122 R CB 1.835 32.238 30.300 0.173 0.000 1.236 122 R HN 0.782 nan 8.270 nan 0.000 0.466 123 V N 1.380 121.434 119.914 0.234 0.000 2.577 123 V HA 0.390 4.512 4.120 0.003 0.000 0.303 123 V C -1.438 174.812 176.094 0.261 0.000 1.042 123 V CA -0.632 61.818 62.300 0.250 0.000 0.872 123 V CB 1.999 33.958 31.823 0.225 0.000 0.998 123 V HN 0.842 nan 8.190 nan 0.000 0.423 124 D N 6.037 126.598 120.400 0.268 0.000 2.198 124 D HA 0.582 5.223 4.640 0.003 0.000 0.245 124 D C -0.806 175.700 176.300 0.343 0.000 1.079 124 D CA 0.030 54.218 54.000 0.314 0.000 0.854 124 D CB 2.185 43.183 40.800 0.331 0.000 1.148 124 D HN 0.366 nan 8.370 nan 0.000 0.456 125 L N 1.244 122.694 121.223 0.379 0.000 2.370 125 L HA 0.502 4.844 4.340 0.003 0.000 0.266 125 L C 0.399 177.648 176.870 0.631 0.000 1.002 125 L CA -0.600 54.517 54.840 0.461 0.000 0.818 125 L CB 2.206 44.464 42.059 0.332 0.000 1.325 125 L HN 0.352 nan 8.230 nan 0.000 0.418 126 T N -0.041 114.865 114.554 0.586 0.000 2.903 126 T HA 0.851 5.203 4.350 0.003 0.000 0.299 126 T C -1.285 173.497 174.700 0.137 0.000 1.093 126 T CA -0.737 61.595 62.100 0.387 0.000 1.002 126 T CB 1.904 70.889 68.868 0.195 0.000 1.127 126 T HN 0.463 nan 8.240 nan 0.000 0.488 127 L N 1.881 122.962 121.223 -0.237 0.000 2.482 127 L HA 0.798 5.140 4.340 0.003 0.000 0.263 127 L C -1.946 174.753 176.870 -0.284 0.000 0.957 127 L CA -0.970 53.566 54.840 -0.506 0.000 0.836 127 L CB 2.055 43.252 42.059 -1.436 0.000 1.324 127 L HN 0.863 nan 8.230 nan 0.000 0.406 128 F N 3.702 123.473 119.950 -0.299 0.000 2.415 128 F HA 0.590 5.119 4.527 0.003 0.000 0.348 128 F C -0.688 174.954 175.800 -0.263 0.000 1.119 128 F CA -0.255 57.606 58.000 -0.232 0.000 1.069 128 F CB 1.062 39.977 39.000 -0.142 0.000 1.124 128 F HN 0.614 nan 8.300 nan 0.000 0.472 129 D N 8.582 128.374 120.400 -1.012 0.000 2.425 129 D HA 0.403 5.045 4.640 0.003 0.000 0.240 129 D C -2.741 172.939 176.300 -1.032 0.000 1.080 129 D CA -2.200 51.283 54.000 -0.861 0.000 0.836 129 D CB 1.832 42.266 40.800 -0.610 0.000 1.125 129 D HN 0.173 nan 8.370 nan 0.000 0.525 130 P HA 0.123 nan 4.420 nan 0.000 0.275 130 P C -0.300 176.845 177.300 -0.257 0.000 1.228 130 P CA -0.447 62.352 63.100 -0.501 0.000 0.786 130 P CB 0.675 32.296 31.700 -0.132 0.000 0.927 131 D N 1.411 121.723 120.400 -0.146 0.000 2.658 131 D HA 0.100 4.742 4.640 0.003 0.000 0.230 131 D C 1.533 177.822 176.300 -0.019 0.000 1.118 131 D CA 2.316 56.277 54.000 -0.065 0.000 0.848 131 D CB -0.516 40.273 40.800 -0.018 0.000 1.160 131 D HN 0.712 nan 8.370 nan 0.000 0.497 132 G N 3.062 111.869 108.800 0.012 0.000 2.195 132 G HA2 -0.323 3.638 3.960 0.003 0.000 0.246 132 G HA3 -0.323 3.638 3.960 0.003 0.000 0.246 132 G C 0.491 175.435 174.900 0.073 0.000 0.984 132 G CA 0.110 45.244 45.100 0.057 0.000 0.633 132 G HN 0.782 nan 8.290 nan 0.000 0.525 133 N N 1.608 120.331 118.700 0.038 0.000 2.497 133 N HA 0.299 5.041 4.740 0.003 0.000 0.268 133 N C 1.136 176.737 175.510 0.152 0.000 1.171 133 N CA 0.692 53.773 53.050 0.051 0.000 0.948 133 N CB -0.078 38.386 38.487 -0.039 0.000 1.069 133 N HN 0.296 nan 8.380 nan 0.000 0.460 134 N N 2.492 121.297 118.700 0.175 0.000 2.693 134 N HA -0.223 4.518 4.740 0.003 0.000 0.249 134 N C -0.996 174.665 175.510 0.252 0.000 1.119 134 N CA 1.138 54.344 53.050 0.261 0.000 0.717 134 N CB -0.821 37.895 38.487 0.383 0.000 1.071 134 N HN 0.747 nan 8.380 nan 0.000 0.555 135 D N -2.492 118.012 120.400 0.173 0.000 2.911 135 D HA -0.243 4.399 4.640 0.003 0.000 0.227 135 D C -0.319 176.089 176.300 0.181 0.000 1.164 135 D CA 1.037 55.126 54.000 0.149 0.000 0.782 135 D CB -1.705 39.128 40.800 0.054 0.000 1.094 135 D HN 0.580 nan 8.370 nan 0.000 0.425 136 Y N 0.257 120.602 120.300 0.075 0.000 2.313 136 Y HA 0.353 4.904 4.550 0.003 0.000 0.332 136 Y C -1.556 174.303 175.900 -0.069 0.000 1.071 136 Y CA -1.859 56.242 58.100 0.002 0.000 1.169 136 Y CB 1.059 39.493 38.460 -0.044 0.000 1.192 136 Y HN -0.160 nan 8.280 nan 0.000 0.487 137 P HA 0.276 nan 4.420 nan 0.000 0.275 137 P C -0.267 176.996 177.300 -0.061 0.000 1.227 137 P CA 0.025 63.087 63.100 -0.064 0.000 0.781 137 P CB 1.190 32.818 31.700 -0.121 0.000 0.906 138 G N 1.948 110.701 108.800 -0.078 0.000 3.225 138 G HA2 -0.148 3.814 3.960 0.003 0.000 0.686 138 G HA3 -0.148 3.814 3.960 0.003 0.000 0.686 138 G C -0.759 174.051 174.900 -0.150 0.000 1.105 138 G CA -0.948 44.080 45.100 -0.119 0.000 0.831 138 G HN 0.579 nan 8.290 nan 0.000 0.578 139 N N 0.027 118.657 118.700 -0.116 0.000 2.483 139 N HA 0.336 5.078 4.740 0.003 0.000 0.264 139 N C -0.092 175.298 175.510 -0.201 0.000 1.197 139 N CA 0.199 53.156 53.050 -0.155 0.000 0.927 139 N CB 1.737 40.289 38.487 0.108 0.000 1.065 139 N HN 0.677 nan 8.380 nan 0.000 0.461 140 L N 2.482 123.480 121.223 -0.375 0.000 2.385 140 L HA 0.401 4.742 4.340 0.003 0.000 0.273 140 L C -0.831 175.866 176.870 -0.289 0.000 0.990 140 L CA -0.571 54.058 54.840 -0.351 0.000 0.821 140 L CB 1.369 43.151 42.059 -0.462 0.000 1.279 140 L HN 0.208 nan 8.230 nan 0.000 0.412 141 K N 5.529 125.834 120.400 -0.158 0.000 2.307 141 K HA 0.560 4.882 4.320 0.003 0.000 0.263 141 K C -1.381 175.151 176.600 -0.113 0.000 0.973 141 K CA -0.513 55.737 56.287 -0.063 0.000 0.846 141 K CB 1.713 34.240 32.500 0.045 0.000 1.100 141 K HN 0.456 nan 8.250 nan 0.000 0.438 142 L N 2.163 123.309 121.223 -0.128 0.000 2.325 142 L HA 0.407 4.749 4.340 0.003 0.000 0.278 142 L C 0.193 177.185 176.870 0.203 0.000 1.023 142 L CA -0.559 54.272 54.840 -0.015 0.000 0.811 142 L CB 1.241 43.227 42.059 -0.122 0.000 1.249 142 L HN 0.524 nan 8.230 nan 0.000 0.431 143 H N 2.318 121.509 119.070 0.202 0.000 2.744 143 H HA 0.788 5.346 4.556 0.003 0.000 0.339 143 H C -1.647 173.806 175.328 0.207 0.000 1.004 143 H CA -0.803 55.383 56.048 0.231 0.000 1.257 143 H CB 1.724 31.556 29.762 0.117 0.000 1.552 143 H HN 0.774 nan 8.280 nan 0.000 0.522 144 A N 5.379 128.187 122.820 -0.019 0.000 2.340 144 A HA 0.603 4.925 4.320 0.003 0.000 0.331 144 A C -0.705 176.610 177.584 -0.448 0.000 1.140 144 A CA -0.883 50.926 52.037 -0.380 0.000 0.801 144 A CB 1.452 20.247 19.000 -0.342 0.000 1.234 144 A HN 0.828 nan 8.150 nan 0.000 0.469 145 R N 1.456 121.614 120.500 -0.571 0.000 2.574 145 R HA 0.549 4.891 4.340 0.003 0.000 0.288 145 R C -2.161 173.969 176.300 -0.283 0.000 1.004 145 R CA -0.423 55.520 56.100 -0.262 0.000 0.895 145 R CB 1.219 31.417 30.300 -0.170 0.000 1.191 145 R HN 0.713 nan 8.270 nan 0.000 0.444 146 Y N 1.802 122.155 120.300 0.088 0.000 2.331 146 Y HA 0.326 4.877 4.550 0.003 0.000 0.338 146 Y C -0.157 175.846 175.900 0.171 0.000 0.992 146 Y CA -0.444 57.766 58.100 0.183 0.000 1.121 146 Y CB 1.937 40.516 38.460 0.198 0.000 1.184 146 Y HN 0.540 nan 8.280 nan 0.000 0.469 147 E N 3.791 124.193 120.200 0.336 0.000 2.260 147 E HA 0.467 4.819 4.350 0.003 0.000 0.266 147 E C -2.133 174.656 176.600 0.315 0.000 0.887 147 E CA -0.960 55.602 56.400 0.270 0.000 0.777 147 E CB 1.481 31.279 29.700 0.163 0.000 1.205 147 E HN 0.582 nan 8.360 nan 0.000 0.414 148 L N 4.432 125.833 121.223 0.296 0.000 2.317 148 L HA 0.514 4.855 4.340 0.003 0.000 0.281 148 L C -1.064 175.970 176.870 0.273 0.000 1.024 148 L CA -0.105 54.900 54.840 0.275 0.000 0.810 148 L CB 1.303 43.489 42.059 0.212 0.000 1.240 148 L HN 0.654 nan 8.230 nan 0.000 0.427 149 D N 1.491 122.029 120.400 0.230 0.000 2.621 149 D HA 0.322 4.963 4.640 0.003 0.000 0.255 149 D C -0.023 176.321 176.300 0.073 0.000 1.122 149 D CA -0.538 53.530 54.000 0.113 0.000 1.096 149 D CB 0.487 41.336 40.800 0.080 0.000 1.282 149 D HN 0.350 nan 8.370 nan 0.000 0.619 150 N N -0.563 118.146 118.700 0.015 0.000 2.461 150 N HA -0.020 4.722 4.740 0.003 0.000 0.188 150 N C 0.056 175.591 175.510 0.042 0.000 1.134 150 N CA 0.260 53.325 53.050 0.026 0.000 0.878 150 N CB 0.176 38.663 38.487 -0.001 0.000 0.972 150 N HN 0.432 nan 8.380 nan 0.000 0.456 151 E N 0.409 120.643 120.200 0.057 0.000 2.463 151 E HA 0.092 4.444 4.350 0.003 0.000 0.193 151 E C -0.233 176.431 176.600 0.108 0.000 1.041 151 E CA -0.174 56.267 56.400 0.068 0.000 0.879 151 E CB -0.042 29.693 29.700 0.058 0.000 0.997 151 E HN 0.096 nan 8.360 nan 0.000 0.478 152 N N 1.551 120.330 118.700 0.132 0.000 2.735 152 N HA -0.210 4.532 4.740 0.003 0.000 0.248 152 N C -0.552 175.120 175.510 0.271 0.000 1.083 152 N CA 0.774 53.940 53.050 0.194 0.000 0.703 152 N CB -1.901 36.701 38.487 0.191 0.000 1.005 152 N HN 0.316 nan 8.380 nan 0.000 0.550 153 N N 0.338 119.175 118.700 0.229 0.000 2.426 153 N HA 0.471 5.212 4.740 0.003 0.000 0.275 153 N C -0.870 174.836 175.510 0.326 0.000 1.019 153 N CA -0.673 52.528 53.050 0.252 0.000 0.941 153 N CB 0.675 39.263 38.487 0.169 0.000 1.123 153 N HN 0.204 nan 8.380 nan 0.000 0.486 154 L N 3.881 125.368 121.223 0.439 0.000 2.280 154 L HA 0.387 4.729 4.340 0.003 0.000 0.287 154 L C -0.963 176.172 176.870 0.441 0.000 1.023 154 L CA -0.659 54.489 54.840 0.515 0.000 0.819 154 L CB 0.320 42.801 42.059 0.704 0.000 1.212 154 L HN 0.714 nan 8.230 nan 0.000 0.420 155 H N 3.947 123.149 119.070 0.219 0.000 2.489 155 H HA 0.388 4.946 4.556 0.003 0.000 0.322 155 H C -1.798 173.560 175.328 0.049 0.000 1.091 155 H CA -0.136 55.935 56.048 0.038 0.000 1.291 155 H CB 0.876 30.639 29.762 0.002 0.000 1.436 155 H HN 0.608 nan 8.280 nan 0.000 0.480 156 Y N 5.935 125.743 120.300 -0.821 0.000 2.341 156 Y HA 0.429 4.980 4.550 0.003 0.000 0.338 156 Y C -1.934 173.448 175.900 -0.864 0.000 0.965 156 Y CA -1.300 56.353 58.100 -0.745 0.000 1.108 156 Y CB 0.877 38.934 38.460 -0.672 0.000 1.180 156 Y HN 0.679 nan 8.280 nan 0.000 0.458 157 L N 7.758 128.344 121.223 -1.063 0.000 2.362 157 L HA 0.708 5.050 4.340 0.003 0.000 0.275 157 L C -2.327 174.016 176.870 -0.877 0.000 0.998 157 L CA -0.860 53.519 54.840 -0.769 0.000 0.820 157 L CB 1.690 43.522 42.059 -0.378 0.000 1.270 157 L HN 0.672 nan 8.230 nan 0.000 0.415 158 L N 4.351 125.232 121.223 -0.570 0.000 2.404 158 L HA 0.626 4.968 4.340 0.003 0.000 0.272 158 L C -1.088 175.837 176.870 0.092 0.000 0.980 158 L CA 0.102 54.768 54.840 -0.290 0.000 0.836 158 L CB 1.773 43.733 42.059 -0.164 0.000 1.238 158 L HN 0.764 nan 8.230 nan 0.000 0.408 159 E N 3.420 123.703 120.200 0.138 0.000 2.256 159 E HA 0.920 5.272 4.350 0.003 0.000 0.267 159 E C -1.311 175.459 176.600 0.285 0.000 0.892 159 E CA -1.039 55.523 56.400 0.270 0.000 0.775 159 E CB 2.306 32.115 29.700 0.183 0.000 1.207 159 E HN 0.756 nan 8.360 nan 0.000 0.420 160 A N 1.281 124.253 122.820 0.253 0.000 2.612 160 A HA 0.704 5.025 4.320 0.003 0.000 0.293 160 A C -1.573 175.966 177.584 -0.075 0.000 1.075 160 A CA -0.564 51.441 52.037 -0.053 0.000 0.680 160 A CB 1.582 20.255 19.000 -0.545 0.000 1.279 160 A HN 0.286 nan 8.150 nan 0.000 0.411 161 V N 0.461 120.287 119.914 -0.148 0.000 2.841 161 V HA 0.775 4.897 4.120 0.003 0.000 0.310 161 V C 0.027 176.010 176.094 -0.185 0.000 1.090 161 V CA -0.457 61.783 62.300 -0.100 0.000 0.930 161 V CB 1.981 33.819 31.823 0.025 0.000 1.014 161 V HN 1.130 nan 8.190 nan 0.000 0.425 162 S N 1.100 116.670 115.700 -0.217 0.000 2.568 162 S HA 0.482 4.953 4.470 0.003 0.000 0.302 162 S C 0.227 174.638 174.600 -0.316 0.000 1.082 162 S CA -0.343 57.705 58.200 -0.254 0.000 1.009 162 S CB 1.692 64.718 63.200 -0.290 0.000 1.069 162 S HN 0.961 nan 8.310 nan 0.000 0.500 163 D N 2.219 122.455 120.400 -0.274 0.000 2.328 163 D HA 0.230 4.872 4.640 0.003 0.000 0.221 163 D C 0.010 176.043 176.300 -0.445 0.000 1.072 163 D CA 0.274 54.013 54.000 -0.435 0.000 0.850 163 D CB 0.039 40.829 40.800 -0.017 0.000 0.922 163 D HN 0.340 nan 8.370 nan 0.000 0.516 164 K N -0.145 120.059 120.400 -0.326 0.000 2.477 164 K HA 0.333 4.655 4.320 0.003 0.000 0.255 164 K C -1.107 175.378 176.600 -0.190 0.000 0.952 164 K CA -1.349 54.804 56.287 -0.223 0.000 0.826 164 K CB 2.537 34.962 32.500 -0.125 0.000 1.331 164 K HN -0.060 nan 8.250 nan 0.000 0.437 165 L N 1.639 122.789 121.223 -0.121 0.000 2.640 165 L HA 0.023 4.365 4.340 0.003 0.000 0.280 165 L C -0.087 176.787 176.870 0.007 0.000 1.229 165 L CA 1.731 56.543 54.840 -0.047 0.000 0.919 165 L CB 0.170 42.219 42.059 -0.018 0.000 1.168 165 L HN 0.720 nan 8.230 nan 0.000 0.496 166 T N 4.864 119.358 114.554 -0.100 0.000 2.711 166 T HA 0.640 4.992 4.350 0.003 0.000 0.302 166 T C -1.268 173.082 174.700 -0.584 0.000 1.373 166 T CA -0.317 61.597 62.100 -0.310 0.000 1.000 166 T CB 0.696 69.451 68.868 -0.189 0.000 1.483 166 T HN 0.591 nan 8.240 nan 0.000 0.499 167 I N 0.347 120.554 120.570 -0.605 0.000 2.545 167 I HA 0.899 5.071 4.170 0.003 0.000 0.292 167 I C -1.640 174.444 176.117 -0.055 0.000 1.040 167 I CA -0.971 60.043 61.300 -0.478 0.000 1.068 167 I CB 2.042 39.559 38.000 -0.805 0.000 1.251 167 I HN 0.565 nan 8.210 nan 0.000 0.424 168 F N 5.218 125.022 119.950 -0.243 0.000 2.651 168 F HA 0.495 5.023 4.527 0.003 0.000 0.329 168 F C -1.322 174.320 175.800 -0.264 0.000 1.186 168 F CA -0.478 57.350 58.000 -0.287 0.000 1.046 168 F CB 1.776 40.541 39.000 -0.391 0.000 1.296 168 F HN 0.660 nan 8.300 nan 0.000 0.497 169 N N 6.905 125.174 118.700 -0.718 0.000 2.732 169 N HA 0.313 5.055 4.740 0.003 0.000 0.230 169 N C -3.231 172.010 175.510 -0.449 0.000 1.487 169 N CA -1.337 51.447 53.050 -0.444 0.000 0.765 169 N CB 1.632 40.034 38.487 -0.141 0.000 1.384 169 N HN 0.203 nan 8.380 nan 0.000 0.530 170 P HA 0.348 nan 4.420 nan 0.000 0.277 170 P C -0.811 176.448 177.300 -0.069 0.000 1.271 170 P CA -0.483 62.381 63.100 -0.394 0.000 0.795 170 P CB 1.964 33.349 31.700 -0.525 0.000 1.101 171 V N 0.248 120.192 119.914 0.051 0.000 3.120 171 V HA 0.307 4.429 4.120 0.003 0.000 0.303 171 V C -0.819 175.364 176.094 0.149 0.000 1.238 171 V CA -0.941 61.433 62.300 0.124 0.000 1.008 171 V CB 2.247 34.126 31.823 0.093 0.000 1.064 171 V HN 0.638 nan 8.190 nan 0.000 0.434 172 N N 3.220 121.990 118.700 0.117 0.000 2.422 172 N HA 0.173 4.915 4.740 0.003 0.000 0.264 172 N C -0.295 175.262 175.510 0.079 0.000 1.063 172 N CA -0.083 52.971 53.050 0.008 0.000 0.959 172 N CB 0.589 38.877 38.487 -0.333 0.000 1.087 172 N HN 0.841 nan 8.380 nan 0.000 0.483 173 H N 3.153 122.216 119.070 -0.012 0.000 2.550 173 H HA 0.163 4.721 4.556 0.003 0.000 0.304 173 H C -0.379 174.857 175.328 -0.153 0.000 1.086 173 H CA -0.107 55.902 56.048 -0.065 0.000 1.089 173 H CB 0.008 29.772 29.762 0.003 0.000 1.528 173 H HN 0.424 nan 8.280 nan 0.000 0.539 174 T N 1.151 115.644 114.554 -0.101 0.000 2.916 174 T HA 0.023 4.375 4.350 0.003 0.000 0.303 174 T C -0.244 174.185 174.700 -0.451 0.000 1.025 174 T CA 0.449 62.352 62.100 -0.329 0.000 1.142 174 T CB 0.208 68.651 68.868 -0.709 0.000 0.947 174 T HN 0.202 nan 8.240 nan 0.000 0.544 175 Y N 2.024 122.116 120.300 -0.347 0.000 2.330 175 Y HA 0.483 5.034 4.550 0.003 0.000 0.336 175 Y C -0.062 175.560 175.900 -0.463 0.000 1.036 175 Y CA -0.955 56.991 58.100 -0.257 0.000 1.125 175 Y CB 0.795 39.227 38.460 -0.046 0.000 1.194 175 Y HN 0.515 nan 8.280 nan 0.000 0.469 176 F N 2.770 122.766 119.950 0.077 0.000 2.422 176 F HA 0.292 4.820 4.527 0.003 0.000 0.333 176 F C 0.759 176.600 175.800 0.068 0.000 1.095 176 F CA -0.613 57.430 58.000 0.072 0.000 1.038 176 F CB 1.308 40.389 39.000 0.136 0.000 1.156 176 F HN 0.587 nan 8.300 nan 0.000 0.483 177 N N 1.668 120.499 118.700 0.218 0.000 2.067 177 N HA 0.051 4.793 4.740 0.003 0.000 0.227 177 N C 0.121 175.709 175.510 0.131 0.000 1.348 177 N CA -0.021 53.109 53.050 0.134 0.000 0.879 177 N CB 0.029 38.543 38.487 0.046 0.000 1.109 177 N HN 0.689 nan 8.380 nan 0.000 0.501 178 L N 0.552 121.872 121.223 0.162 0.000 3.839 178 L HA -0.235 4.107 4.340 0.003 0.000 0.416 178 L C 1.047 177.954 176.870 0.060 0.000 1.195 178 L CA 0.639 55.548 54.840 0.116 0.000 0.946 178 L CB -2.010 40.157 42.059 0.179 0.000 1.891 178 L HN 0.565 nan 8.230 nan 0.000 0.963 179 G N -1.843 106.969 108.800 0.020 0.000 2.162 179 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 179 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 179 G C 0.457 175.378 174.900 0.034 0.000 0.976 179 G CA 0.889 45.995 45.100 0.010 0.000 0.655 179 G HN 0.559 nan 8.290 nan 0.000 0.533 180 E N -0.851 119.378 120.200 0.049 0.000 3.530 180 E HA 0.526 4.878 4.350 0.003 0.000 0.175 180 E C 0.250 176.872 176.600 0.036 0.000 0.861 180 E CA -0.828 55.600 56.400 0.046 0.000 1.136 180 E CB 0.686 30.425 29.700 0.065 0.000 1.859 180 E HN 0.284 nan 8.360 nan 0.000 0.369 181 R N -0.025 120.503 120.500 0.046 0.000 2.480 181 R HA 0.521 4.863 4.340 0.003 0.000 0.306 181 R C 0.488 176.826 176.300 0.063 0.000 0.958 181 R CA -0.161 55.966 56.100 0.046 0.000 0.861 181 R CB 1.687 32.016 30.300 0.048 0.000 1.171 181 R HN 0.518 nan 8.270 nan 0.000 0.445 182 A N 2.457 125.318 122.820 0.068 0.000 1.978 182 A HA -0.225 4.097 4.320 0.003 0.000 0.220 182 A C 1.897 179.513 177.584 0.054 0.000 1.170 182 A CA 1.680 53.759 52.037 0.070 0.000 0.636 182 A CB -0.313 18.727 19.000 0.067 0.000 0.810 182 A HN 0.927 nan 8.150 nan 0.000 0.448 183 E N -0.220 120.019 120.200 0.066 0.000 2.130 183 E HA -0.242 4.110 4.350 0.003 0.000 0.196 183 E C 0.653 177.278 176.600 0.040 0.000 0.998 183 E CA 1.494 57.921 56.400 0.045 0.000 0.806 183 E CB -0.079 29.683 29.700 0.103 0.000 0.738 183 E HN 0.576 nan 8.360 nan 0.000 0.459 184 D N -0.234 120.197 120.400 0.052 0.000 2.349 184 D HA 0.066 4.708 4.640 0.003 0.000 0.215 184 D C 0.302 176.635 176.300 0.054 0.000 1.016 184 D CA 0.210 54.239 54.000 0.048 0.000 0.870 184 D CB 0.248 41.077 40.800 0.048 0.000 0.917 184 D HN 0.205 nan 8.370 nan 0.000 0.524 185 L N 1.026 122.286 121.223 0.061 0.000 2.399 185 L HA 0.199 4.541 4.340 0.003 0.000 0.266 185 L C 0.708 177.622 176.870 0.074 0.000 1.114 185 L CA -0.609 54.273 54.840 0.070 0.000 0.804 185 L CB 0.615 42.724 42.059 0.083 0.000 1.146 185 L HN -0.243 nan 8.230 nan 0.000 0.451 186 N N 1.805 120.550 118.700 0.074 0.000 2.524 186 N HA 0.544 5.286 4.740 0.003 0.000 0.283 186 N C -1.008 174.547 175.510 0.075 0.000 1.142 186 N CA -0.368 52.733 53.050 0.086 0.000 0.984 186 N CB 1.785 40.315 38.487 0.072 0.000 1.155 186 N HN 0.240 nan 8.380 nan 0.000 0.467 187 L N 1.011 122.299 121.223 0.108 0.000 2.436 187 L HA 0.382 4.724 4.340 0.003 0.000 0.268 187 L C -1.098 175.840 176.870 0.113 0.000 0.974 187 L CA -0.438 54.417 54.840 0.025 0.000 0.826 187 L CB 1.824 43.758 42.059 -0.208 0.000 1.291 187 L HN 0.391 nan 8.230 nan 0.000 0.406 188 Q N 5.308 125.120 119.800 0.019 0.000 2.353 188 Q HA 0.570 4.912 4.340 0.003 0.000 0.268 188 Q C -1.903 174.072 176.000 -0.041 0.000 1.045 188 Q CA -0.530 55.300 55.803 0.045 0.000 0.811 188 Q CB 2.208 30.962 28.738 0.026 0.000 1.305 188 Q HN 0.917 nan 8.270 nan 0.000 0.447 189 M N 3.946 123.547 119.600 0.001 0.000 2.271 189 M HA 0.397 4.879 4.480 0.003 0.000 0.285 189 M C -1.321 174.988 176.300 0.015 0.000 1.059 189 M CA -0.481 54.782 55.300 -0.061 0.000 0.940 189 M CB 1.503 34.005 32.600 -0.165 0.000 1.636 189 M HN 0.414 nan 8.290 nan 0.000 0.460 190 N N 3.901 122.601 118.700 0.001 0.000 3.050 190 N HA 0.428 5.170 4.740 0.003 0.000 0.289 190 N C -1.404 174.159 175.510 0.088 0.000 1.209 190 N CA 0.108 53.182 53.050 0.039 0.000 1.154 190 N CB 0.300 38.796 38.487 0.016 0.000 1.444 190 N HN 0.611 nan 8.380 nan 0.000 0.529 191 A N 0.470 123.376 122.820 0.143 0.000 2.437 191 A HA 0.380 4.702 4.320 0.003 0.000 0.293 191 A C -0.076 177.651 177.584 0.239 0.000 1.038 191 A CA -0.695 51.484 52.037 0.237 0.000 0.708 191 A CB 1.232 20.449 19.000 0.361 0.000 1.251 191 A HN 0.149 nan 8.150 nan 0.000 0.409 192 D N 0.322 120.839 120.400 0.195 0.000 2.360 192 D HA 0.174 4.816 4.640 0.003 0.000 0.210 192 D C -0.756 175.430 176.300 -0.190 0.000 1.047 192 D CA 1.384 55.387 54.000 0.004 0.000 0.854 192 D CB 0.313 41.071 40.800 -0.070 0.000 0.936 192 D HN 0.566 nan 8.370 nan 0.000 0.514 193 Y N -0.437 119.981 120.300 0.196 0.000 2.553 193 Y HA 0.361 4.913 4.550 0.003 0.000 0.347 193 Y C -0.392 175.600 175.900 0.153 0.000 1.019 193 Y CA -1.496 56.691 58.100 0.146 0.000 1.032 193 Y CB 1.636 40.127 38.460 0.052 0.000 1.284 193 Y HN -0.164 nan 8.280 nan 0.000 0.466 194 Y N -0.634 119.646 120.300 -0.034 0.000 2.634 194 Y HA 0.850 5.401 4.550 0.003 0.000 0.340 194 Y C -1.932 173.832 175.900 -0.227 0.000 1.058 194 Y CA -1.771 56.122 58.100 -0.344 0.000 1.081 194 Y CB 1.349 39.264 38.460 -0.907 0.000 1.295 194 Y HN 0.405 nan 8.280 nan 0.000 0.487 195 L N 3.632 124.613 121.223 -0.403 0.000 2.277 195 L HA 0.476 4.818 4.340 0.003 0.000 0.284 195 L C -2.556 174.071 176.870 -0.406 0.000 1.028 195 L CA -2.066 52.538 54.840 -0.392 0.000 0.835 195 L CB 1.178 43.142 42.059 -0.158 0.000 1.215 195 L HN 0.408 nan 8.230 nan 0.000 0.425 196 P HA 0.072 nan 4.420 nan 0.000 0.269 196 P C -0.478 176.776 177.300 -0.076 0.000 1.209 196 P CA -0.134 62.818 63.100 -0.247 0.000 0.776 196 P CB 1.036 32.571 31.700 -0.274 0.000 0.876 197 V N -0.880 119.054 119.914 0.034 0.000 3.019 197 V HA 0.677 4.798 4.120 0.003 0.000 0.317 197 V C -0.103 175.996 176.094 0.008 0.000 1.094 197 V CA -1.016 61.273 62.300 -0.019 0.000 1.000 197 V CB 1.697 33.467 31.823 -0.089 0.000 1.060 197 V HN 0.493 nan 8.190 nan 0.000 0.443 198 D N 0.316 120.709 120.400 -0.011 0.000 2.511 198 D HA 0.228 4.870 4.640 0.003 0.000 0.276 198 D C 0.936 177.239 176.300 0.006 0.000 1.220 198 D CA -0.050 53.952 54.000 0.002 0.000 1.077 198 D CB 0.587 41.383 40.800 -0.007 0.000 1.126 198 D HN 0.717 nan 8.370 nan 0.000 0.583 199 E N -0.637 119.570 120.200 0.011 0.000 2.209 199 E HA -0.147 4.205 4.350 0.003 0.000 0.196 199 E C 1.636 178.235 176.600 -0.002 0.000 0.993 199 E CA 1.618 58.026 56.400 0.013 0.000 0.819 199 E CB -0.560 29.148 29.700 0.015 0.000 0.745 199 E HN 0.491 nan 8.360 nan 0.000 0.477 200 A N -0.717 122.095 122.820 -0.014 0.000 2.238 200 A HA 0.372 4.694 4.320 0.003 0.000 0.208 200 A C 1.781 179.336 177.584 -0.049 0.000 1.177 200 A CA 0.792 52.813 52.037 -0.028 0.000 0.804 200 A CB -0.538 18.447 19.000 -0.025 0.000 0.823 200 A HN 0.522 nan 8.150 nan 0.000 0.482 201 G N -1.638 107.132 108.800 -0.050 0.000 2.157 201 G HA2 -0.198 3.763 3.960 0.003 0.000 0.248 201 G HA3 -0.198 3.763 3.960 0.003 0.000 0.248 201 G C -0.001 174.843 174.900 -0.094 0.000 0.979 201 G CA 0.365 45.416 45.100 -0.083 0.000 0.650 201 G HN 0.432 nan 8.290 nan 0.000 0.529 202 L N 0.811 121.993 121.223 -0.068 0.000 2.331 202 L HA 0.547 4.889 4.340 0.003 0.000 0.275 202 L C -1.989 174.847 176.870 -0.056 0.000 1.022 202 L CA -2.615 52.187 54.840 -0.062 0.000 0.812 202 L CB 1.864 43.896 42.059 -0.045 0.000 1.257 202 L HN -0.174 nan 8.230 nan 0.000 0.435 203 P HA 0.001 nan 4.420 nan 0.000 0.266 203 P C -0.832 176.436 177.300 -0.053 0.000 1.195 203 P CA 0.147 63.208 63.100 -0.065 0.000 0.768 203 P CB 0.469 32.130 31.700 -0.066 0.000 0.838 204 D N 1.662 122.027 120.400 -0.058 0.000 2.525 204 D HA 0.030 4.672 4.640 0.003 0.000 0.231 204 D C 0.688 176.959 176.300 -0.049 0.000 1.216 204 D CA 0.053 54.026 54.000 -0.044 0.000 0.813 204 D CB 0.157 40.938 40.800 -0.031 0.000 1.108 204 D HN 0.480 nan 8.370 nan 0.000 0.524 205 R N -0.555 119.903 120.500 -0.069 0.000 2.494 205 R HA 0.467 4.809 4.340 0.003 0.000 0.400 205 R C 0.869 177.116 176.300 -0.089 0.000 0.856 205 R CA -0.097 55.961 56.100 -0.070 0.000 1.112 205 R CB -0.048 30.212 30.300 -0.067 0.000 1.697 205 R HN 0.018 nan 8.270 nan 0.000 0.544 206 G N 2.237 110.979 108.800 -0.098 0.000 2.601 206 G HA2 -0.327 3.635 3.960 0.003 0.000 0.252 206 G HA3 -0.327 3.635 3.960 0.003 0.000 0.252 206 G C -0.206 174.600 174.900 -0.158 0.000 1.294 206 G CA 0.163 45.196 45.100 -0.112 0.000 0.912 206 G HN 0.197 nan 8.290 nan 0.000 0.574 207 M N 0.971 120.477 119.600 -0.156 0.000 2.243 207 M HA 0.501 4.983 4.480 0.003 0.000 0.341 207 M C 0.654 176.903 176.300 -0.084 0.000 1.130 207 M CA 0.605 55.816 55.300 -0.148 0.000 1.162 207 M CB 1.056 33.528 32.600 -0.213 0.000 1.497 207 M HN 1.288 nan 8.290 nan 0.000 0.456 208 A N 2.499 125.248 122.820 -0.120 0.000 2.386 208 A HA 0.497 4.819 4.320 0.003 0.000 0.311 208 A C -0.729 176.932 177.584 0.129 0.000 1.068 208 A CA -0.850 51.160 52.037 -0.046 0.000 0.743 208 A CB 0.916 19.736 19.000 -0.300 0.000 1.258 208 A HN 0.815 nan 8.150 nan 0.000 0.429 209 E N 0.624 120.875 120.200 0.085 0.000 2.452 209 E HA 0.118 4.470 4.350 0.003 0.000 0.261 209 E C 1.333 177.980 176.600 0.077 0.000 0.987 209 E CA 0.362 56.661 56.400 -0.168 0.000 0.926 209 E CB 0.983 30.587 29.700 -0.160 0.000 0.934 209 E HN 0.668 nan 8.360 nan 0.000 0.452 210 V N 0.881 120.826 119.914 0.052 0.000 2.667 210 V HA 0.025 4.146 4.120 0.003 0.000 0.252 210 V C 0.946 177.074 176.094 0.057 0.000 1.065 210 V CA 0.756 63.141 62.300 0.142 0.000 1.083 210 V CB -0.588 31.358 31.823 0.205 0.000 0.692 210 V HN 0.609 nan 8.190 nan 0.000 0.468 211 A N 0.981 123.798 122.820 -0.006 0.000 2.567 211 A HA 0.433 4.755 4.320 0.003 0.000 0.240 211 A C 1.661 179.247 177.584 0.003 0.000 1.053 211 A CA 0.794 52.821 52.037 -0.017 0.000 0.755 211 A CB -0.987 17.990 19.000 -0.040 0.000 0.978 211 A HN 2.101 nan 8.150 nan 0.000 0.507 212 G N 1.580 110.374 108.800 -0.011 0.000 2.148 212 G HA2 -0.113 3.849 3.960 0.003 0.000 0.254 212 G HA3 -0.113 3.849 3.960 0.003 0.000 0.254 212 G C 0.501 175.403 174.900 0.004 0.000 0.981 212 G CA 1.371 46.467 45.100 -0.006 0.000 0.670 212 G HN 2.433 nan 8.290 nan 0.000 0.528 213 T N -4.389 110.166 114.554 0.002 0.000 2.888 213 T HA 0.813 5.165 4.350 0.003 0.000 0.288 213 T C 1.394 176.029 174.700 -0.109 0.000 1.063 213 T CA 0.397 62.506 62.100 0.015 0.000 1.010 213 T CB 1.610 70.569 68.868 0.152 0.000 1.214 213 T HN 1.389 nan 8.240 nan 0.000 0.533 214 A N -0.102 122.586 122.820 -0.220 0.000 2.125 214 A HA 0.170 4.492 4.320 0.003 0.000 0.219 214 A C 1.416 178.631 177.584 -0.615 0.000 1.156 214 A CA 0.842 52.601 52.037 -0.463 0.000 0.671 214 A CB -1.164 17.488 19.000 -0.579 0.000 0.794 214 A HN 0.754 nan 8.150 nan 0.000 0.459 215 F N -0.011 119.769 119.950 -0.283 0.000 2.811 215 F HA 0.090 4.618 4.527 0.002 0.000 0.301 215 F C 0.660 176.493 175.800 0.056 0.000 1.151 215 F CA -0.183 57.752 58.000 -0.107 0.000 1.412 215 F CB 0.031 38.622 39.000 -0.681 0.000 1.113 215 F HN 0.080 nan 8.300 nan 0.000 0.579 216 D N 0.218 120.563 120.400 -0.091 0.000 2.383 216 D HA 0.021 4.663 4.640 0.003 0.000 0.245 216 D C -0.204 175.922 176.300 -0.289 0.000 1.263 216 D CA 0.170 54.124 54.000 -0.078 0.000 0.936 216 D CB -0.238 40.502 40.800 -0.100 0.000 1.053 216 D HN 0.103 nan 8.370 nan 0.000 0.507 217 F N 2.207 122.185 119.950 0.046 0.000 2.708 217 F HA 0.296 4.824 4.527 0.003 0.000 0.300 217 F C 1.946 177.739 175.800 -0.011 0.000 1.118 217 F CA -0.489 57.502 58.000 -0.014 0.000 1.307 217 F CB 0.328 39.284 39.000 -0.073 0.000 0.986 217 F HN 0.200 nan 8.300 nan 0.000 0.522 218 R N 0.528 121.097 120.500 0.115 0.000 2.096 218 R HA -0.058 4.284 4.340 0.003 0.000 0.235 218 R C 0.401 176.730 176.300 0.049 0.000 1.127 218 R CA 1.077 57.222 56.100 0.075 0.000 0.968 218 R CB -0.034 30.293 30.300 0.045 0.000 0.861 218 R HN 0.173 nan 8.270 nan 0.000 0.440 219 K N 0.566 120.983 120.400 0.029 0.000 2.164 219 K HA 0.204 4.525 4.320 0.003 0.000 0.258 219 K C -0.558 176.066 176.600 0.041 0.000 0.951 219 K CA -0.468 55.831 56.287 0.020 0.000 0.844 219 K CB 1.917 34.414 32.500 -0.006 0.000 1.099 219 K HN -0.144 nan 8.250 nan 0.000 0.435 220 T N 2.923 117.506 114.554 0.048 0.000 2.819 220 T HA -0.082 4.270 4.350 0.003 0.000 0.282 220 T C -0.046 174.692 174.700 0.064 0.000 1.013 220 T CA 0.815 62.959 62.100 0.073 0.000 1.159 220 T CB -0.064 68.834 68.868 0.050 0.000 1.007 220 T HN 0.434 nan 8.240 nan 0.000 0.514 221 K N 2.015 122.492 120.400 0.128 0.000 2.502 221 K HA 0.387 4.709 4.320 0.003 0.000 0.257 221 K C -0.409 176.288 176.600 0.162 0.000 0.938 221 K CA -1.026 55.300 56.287 0.065 0.000 0.819 221 K CB 1.883 34.300 32.500 -0.138 0.000 1.333 221 K HN 0.503 nan 8.250 nan 0.000 0.434 222 R N 4.214 124.764 120.500 0.083 0.000 2.489 222 R HA 0.082 4.424 4.340 0.003 0.000 0.287 222 R C 0.886 177.276 176.300 0.150 0.000 1.053 222 R CA 0.165 56.322 56.100 0.095 0.000 1.036 222 R CB 0.288 30.612 30.300 0.039 0.000 0.966 222 R HN 0.712 nan 8.270 nan 0.000 0.432 223 I N 3.907 124.579 120.570 0.170 0.000 2.208 223 I HA -0.216 3.956 4.170 0.003 0.000 0.245 223 I C 2.191 178.337 176.117 0.049 0.000 1.097 223 I CA 1.695 63.103 61.300 0.179 0.000 1.363 223 I CB -0.371 37.648 38.000 0.033 0.000 1.051 223 I HN 0.931 nan 8.210 nan 0.000 0.413 224 G N 0.356 109.152 108.800 -0.006 0.000 2.462 224 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 224 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 224 G C 1.154 176.013 174.900 -0.069 0.000 1.121 224 G CA 0.925 45.989 45.100 -0.060 0.000 0.758 224 G HN 0.309 nan 8.290 nan 0.000 0.559 225 D N 0.944 121.314 120.400 -0.051 0.000 2.117 225 D HA -0.015 4.626 4.640 0.003 0.000 0.197 225 D C 2.776 178.992 176.300 -0.140 0.000 0.987 225 D CA 1.251 55.199 54.000 -0.087 0.000 0.829 225 D CB -0.397 40.347 40.800 -0.095 0.000 0.961 225 D HN 0.318 nan 8.370 nan 0.000 0.460 226 A N 0.386 123.113 122.820 -0.155 0.000 1.898 226 A HA -0.071 4.250 4.320 0.003 0.000 0.216 226 A C 2.314 179.765 177.584 -0.222 0.000 1.181 226 A CA 0.803 52.703 52.037 -0.227 0.000 0.620 226 A CB -0.732 18.174 19.000 -0.157 0.000 0.819 226 A HN 0.202 nan 8.150 nan 0.000 0.442 227 L N -0.232 120.862 121.223 -0.216 0.000 2.141 227 L HA -0.118 4.224 4.340 0.003 0.000 0.209 227 L C 1.275 178.030 176.870 -0.192 0.000 1.094 227 L CA 0.918 55.565 54.840 -0.321 0.000 0.763 227 L CB -0.415 41.261 42.059 -0.639 0.000 0.908 227 L HN 0.382 nan 8.230 nan 0.000 0.437 228 N N -0.346 118.279 118.700 -0.126 0.000 2.270 228 N HA 0.027 4.769 4.740 0.003 0.000 0.198 228 N C 0.626 176.105 175.510 -0.051 0.000 1.117 228 N CA 0.136 53.155 53.050 -0.052 0.000 0.845 228 N CB 0.348 38.821 38.487 -0.023 0.000 0.980 228 N HN 0.275 nan 8.380 nan 0.000 0.486 229 S N 0.814 116.462 115.700 -0.086 0.000 2.634 229 S HA 0.097 4.569 4.470 0.003 0.000 0.261 229 S C 0.809 175.380 174.600 -0.047 0.000 1.271 229 S CA -0.491 57.661 58.200 -0.079 0.000 0.985 229 S CB 1.154 64.278 63.200 -0.127 0.000 0.968 229 S HN 0.198 nan 8.310 nan 0.000 0.568 230 D N -0.922 119.458 120.400 -0.034 0.000 2.325 230 D HA 0.015 4.657 4.640 0.003 0.000 0.225 230 D C 0.040 176.341 176.300 0.003 0.000 1.096 230 D CA -0.310 53.686 54.000 -0.007 0.000 0.844 230 D CB -0.613 40.186 40.800 -0.001 0.000 0.925 230 D HN 0.579 nan 8.370 nan 0.000 0.513 231 D N 1.314 121.703 120.400 -0.018 0.000 2.493 231 D HA -0.098 4.544 4.640 0.003 0.000 0.240 231 D C 1.381 177.722 176.300 0.069 0.000 1.142 231 D CA 0.365 54.372 54.000 0.013 0.000 0.872 231 D CB 1.283 42.049 40.800 -0.055 0.000 1.173 231 D HN 0.133 nan 8.370 nan 0.000 0.467 232 S N 3.453 119.214 115.700 0.102 0.000 2.402 232 S HA -0.186 4.286 4.470 0.003 0.000 0.229 232 S C 1.539 176.241 174.600 0.170 0.000 1.021 232 S CA 0.571 58.840 58.200 0.115 0.000 0.974 232 S CB 0.056 63.316 63.200 0.099 0.000 0.800 232 S HN 0.531 nan 8.310 nan 0.000 0.484 233 Q N 0.600 120.549 119.800 0.248 0.000 2.123 233 Q HA 0.085 4.427 4.340 0.003 0.000 0.199 233 Q C 2.280 178.526 176.000 0.411 0.000 0.966 233 Q CA 0.805 56.829 55.803 0.368 0.000 0.845 233 Q CB -0.339 28.663 28.738 0.440 0.000 0.907 233 Q HN 0.513 nan 8.270 nan 0.000 0.439 234 I N 1.180 121.910 120.570 0.266 0.000 2.179 234 I HA -0.264 3.908 4.170 0.003 0.000 0.242 234 I C 2.147 178.364 176.117 0.166 0.000 1.088 234 I CA 1.306 62.697 61.300 0.152 0.000 1.357 234 I CB -0.789 37.171 38.000 -0.067 0.000 1.051 234 I HN 0.162 nan 8.210 nan 0.000 0.409 235 K N 0.380 120.859 120.400 0.131 0.000 2.057 235 K HA -0.178 4.144 4.320 0.003 0.000 0.207 235 K C 2.110 178.792 176.600 0.137 0.000 1.049 235 K CA 0.986 57.343 56.287 0.117 0.000 0.931 235 K CB -0.738 31.816 32.500 0.089 0.000 0.714 235 K HN 0.185 nan 8.250 nan 0.000 0.440 236 L N 1.430 122.748 121.223 0.159 0.000 2.042 236 L HA -0.164 4.178 4.340 0.003 0.000 0.210 236 L C 1.659 178.620 176.870 0.152 0.000 1.076 236 L CA 1.827 56.754 54.840 0.146 0.000 0.749 236 L CB -0.062 42.092 42.059 0.159 0.000 0.893 236 L HN 0.027 nan 8.230 nan 0.000 0.432 237 R N -0.264 120.362 120.500 0.210 0.000 2.427 237 R HA 0.153 4.494 4.340 0.003 0.000 0.262 237 R C 0.533 176.968 176.300 0.226 0.000 0.943 237 R CA 0.346 56.568 56.100 0.203 0.000 1.081 237 R CB -1.095 29.335 30.300 0.217 0.000 1.166 237 R HN 0.441 nan 8.270 nan 0.000 0.534 238 N N 0.447 119.269 118.700 0.204 0.000 2.754 238 N HA -0.200 4.541 4.740 0.003 0.000 0.248 238 N C -0.030 175.656 175.510 0.292 0.000 1.093 238 N CA 1.293 54.470 53.050 0.211 0.000 0.699 238 N CB -0.852 37.739 38.487 0.173 0.000 1.016 238 N HN 0.644 nan 8.380 nan 0.000 0.552 239 G N -1.808 107.136 108.800 0.239 0.000 2.298 239 G HA2 0.033 3.995 3.960 0.003 0.000 0.309 239 G HA3 0.033 3.995 3.960 0.003 0.000 0.309 239 G C -1.018 174.010 174.900 0.213 0.000 1.279 239 G CA -0.458 44.729 45.100 0.146 0.000 1.042 239 G HN 0.337 nan 8.290 nan 0.000 0.480 240 L N 0.865 122.184 121.223 0.160 0.000 2.367 240 L HA 0.541 4.882 4.340 0.003 0.000 0.275 240 L C -0.020 177.129 176.870 0.465 0.000 1.129 240 L CA 0.133 55.202 54.840 0.381 0.000 0.839 240 L CB 1.011 43.222 42.059 0.253 0.000 1.133 240 L HN 0.615 nan 8.230 nan 0.000 0.453 241 D N 1.412 122.185 120.400 0.620 0.000 3.671 241 D HA 0.208 4.850 4.640 0.003 0.000 0.291 241 D C -1.089 175.206 176.300 -0.009 0.000 1.373 241 D CA -0.452 53.754 54.000 0.342 0.000 0.753 241 D CB 0.082 41.037 40.800 0.259 0.000 1.338 241 D HN 0.455 nan 8.370 nan 0.000 0.690 242 H N -0.626 118.622 119.070 0.297 0.000 2.865 242 H HA 0.499 5.056 4.556 0.003 0.000 0.362 242 H C -2.486 172.958 175.328 0.193 0.000 1.114 242 H CA -1.533 54.630 56.048 0.192 0.000 1.208 242 H CB 2.029 31.880 29.762 0.148 0.000 1.727 242 H HN -0.078 nan 8.280 nan 0.000 0.534 243 P HA 0.115 nan 4.420 nan 0.000 0.276 243 P C -0.940 176.428 177.300 0.113 0.000 1.235 243 P CA 0.023 63.233 63.100 0.182 0.000 0.772 243 P CB 0.440 32.189 31.700 0.082 0.000 0.871 244 F N 2.628 122.706 119.950 0.213 0.000 2.469 244 F HA 0.398 4.927 4.527 0.003 0.000 0.332 244 F C 0.405 176.307 175.800 0.171 0.000 1.103 244 F CA -0.860 57.277 58.000 0.228 0.000 0.979 244 F CB 1.181 40.319 39.000 0.230 0.000 1.137 244 F HN 0.060 nan 8.300 nan 0.000 0.463 245 I N 5.023 125.786 120.570 0.321 0.000 2.312 245 I HA 0.241 4.413 4.170 0.003 0.000 0.290 245 I C -0.051 176.205 176.117 0.231 0.000 1.008 245 I CA -0.567 60.864 61.300 0.219 0.000 1.226 245 I CB 0.755 38.842 38.000 0.146 0.000 1.371 245 I HN 0.435 nan 8.210 nan 0.000 0.468 246 L N 6.543 127.869 121.223 0.171 0.000 2.426 246 L HA 0.087 4.429 4.340 0.003 0.000 0.271 246 L C 1.440 178.383 176.870 0.122 0.000 1.169 246 L CA -0.218 54.705 54.840 0.139 0.000 0.836 246 L CB 0.299 42.410 42.059 0.087 0.000 1.112 246 L HN 0.627 nan 8.230 nan 0.000 0.465 247 N N 0.913 119.683 118.700 0.116 0.000 2.412 247 N HA 0.053 4.794 4.740 0.003 0.000 0.184 247 N C 1.005 176.554 175.510 0.065 0.000 1.101 247 N CA 0.606 53.719 53.050 0.105 0.000 0.881 247 N CB 0.675 39.231 38.487 0.116 0.000 0.969 247 N HN 0.827 nan 8.380 nan 0.000 0.459 248 G N -0.849 107.980 108.800 0.048 0.000 2.213 248 G HA2 -0.267 3.695 3.960 0.003 0.000 0.236 248 G HA3 -0.267 3.695 3.960 0.003 0.000 0.236 248 G C -0.319 174.590 174.900 0.015 0.000 0.991 248 G CA -0.104 45.012 45.100 0.027 0.000 0.629 248 G HN 0.445 nan 8.290 nan 0.000 0.517 249 N N 1.390 120.101 118.700 0.019 0.000 2.503 249 N HA 0.303 5.045 4.740 0.003 0.000 0.267 249 N C -0.346 175.160 175.510 -0.007 0.000 1.214 249 N CA -0.056 52.998 53.050 0.008 0.000 0.959 249 N CB 0.407 38.902 38.487 0.013 0.000 1.142 249 N HN 0.334 nan 8.380 nan 0.000 0.455 250 N N 1.428 120.119 118.700 -0.015 0.000 2.443 250 N HA 0.433 5.175 4.740 0.003 0.000 0.295 250 N C -2.086 173.403 175.510 -0.036 0.000 1.076 250 N CA -0.770 52.262 53.050 -0.030 0.000 0.919 250 N CB 1.257 39.726 38.487 -0.029 0.000 1.176 250 N HN 0.382 nan 8.380 nan 0.000 0.487 251 P HA 0.269 nan 4.420 nan 0.000 0.282 251 P C 0.212 177.456 177.300 -0.093 0.000 1.287 251 P CA -0.371 62.679 63.100 -0.084 0.000 0.792 251 P CB 0.743 32.375 31.700 -0.114 0.000 1.163 252 A N 0.152 122.901 122.820 -0.117 0.000 1.898 252 A HA 0.301 4.623 4.320 0.003 0.000 0.216 252 A C 1.151 178.631 177.584 -0.174 0.000 1.181 252 A CA 1.796 53.766 52.037 -0.113 0.000 0.620 252 A CB -0.985 17.948 19.000 -0.111 0.000 0.819 252 A HN 0.824 nan 8.150 nan 0.000 0.442 253 A N -1.875 120.777 122.820 -0.280 0.000 2.572 253 A HA 0.674 4.996 4.320 0.003 0.000 0.295 253 A C -1.294 176.064 177.584 -0.376 0.000 1.072 253 A CA -0.336 51.466 52.037 -0.391 0.000 0.691 253 A CB 0.985 19.545 19.000 -0.734 0.000 1.291 253 A HN 0.656 nan 8.150 nan 0.000 0.404 254 L N 2.015 123.061 121.223 -0.295 0.000 2.446 254 L HA 0.648 4.990 4.340 0.003 0.000 0.268 254 L C -1.710 175.053 176.870 -0.177 0.000 0.975 254 L CA -0.744 53.962 54.840 -0.223 0.000 0.848 254 L CB 1.426 43.414 42.059 -0.119 0.000 1.225 254 L HN 0.770 nan 8.230 nan 0.000 0.410 255 L N 4.921 126.031 121.223 -0.188 0.000 2.295 255 L HA 0.770 5.111 4.340 0.003 0.000 0.285 255 L C -0.437 176.428 176.870 -0.009 0.000 1.035 255 L CA 0.304 55.109 54.840 -0.058 0.000 0.806 255 L CB 1.810 43.874 42.059 0.010 0.000 1.214 255 L HN 0.667 nan 8.230 nan 0.000 0.426 256 S N 2.061 117.783 115.700 0.037 0.000 2.541 256 S HA 0.861 5.333 4.470 0.003 0.000 0.271 256 S C -0.595 174.050 174.600 0.076 0.000 1.133 256 S CA -0.206 58.027 58.200 0.055 0.000 0.876 256 S CB 1.422 64.645 63.200 0.039 0.000 1.105 256 S HN 0.869 nan 8.310 nan 0.000 0.470 257 S N 1.276 117.030 115.700 0.090 0.000 2.776 257 S HA 0.514 4.986 4.470 0.003 0.000 0.306 257 S C 0.491 175.119 174.600 0.046 0.000 1.114 257 S CA -0.913 57.334 58.200 0.078 0.000 0.973 257 S CB 0.252 63.518 63.200 0.109 0.000 1.250 257 S HN 0.643 nan 8.310 nan 0.000 0.549 258 N N 0.474 119.192 118.700 0.029 0.000 2.381 258 N HA -0.010 4.732 4.740 0.003 0.000 0.182 258 N C 1.194 176.677 175.510 -0.045 0.000 1.025 258 N CA 0.897 53.950 53.050 0.005 0.000 0.888 258 N CB -0.222 38.268 38.487 0.006 0.000 0.965 258 N HN 0.636 nan 8.380 nan 0.000 0.438 259 K N -0.501 119.847 120.400 -0.086 0.000 2.365 259 K HA 0.076 4.398 4.320 0.003 0.000 0.195 259 K C -0.270 176.073 176.600 -0.428 0.000 1.079 259 K CA 0.329 56.453 56.287 -0.271 0.000 0.979 259 K CB 0.455 32.750 32.500 -0.342 0.000 0.929 259 K HN 0.175 nan 8.250 nan 0.000 0.523 260 H N -0.774 118.307 119.070 0.018 0.000 2.895 260 H HA 0.424 4.982 4.556 0.003 0.000 0.373 260 H C -1.215 174.126 175.328 0.021 0.000 1.174 260 H CA -0.897 55.174 56.048 0.038 0.000 1.144 260 H CB 1.913 31.732 29.762 0.094 0.000 1.793 260 H HN -0.139 nan 8.280 nan 0.000 0.551 261 R N 1.360 121.952 120.500 0.153 0.000 2.621 261 R HA 0.436 4.778 4.340 0.003 0.000 0.292 261 R C -1.577 174.722 176.300 -0.001 0.000 0.969 261 R CA -1.075 55.050 56.100 0.041 0.000 0.887 261 R CB 2.223 32.500 30.300 -0.038 0.000 1.180 261 R HN 0.311 nan 8.270 nan 0.000 0.450 262 L N 4.072 125.227 121.223 -0.114 0.000 2.305 262 L HA 0.558 4.900 4.340 0.003 0.000 0.284 262 L C -1.239 175.428 176.870 -0.339 0.000 1.013 262 L CA -0.244 54.382 54.840 -0.357 0.000 0.819 262 L CB 1.281 43.060 42.059 -0.465 0.000 1.227 262 L HN 0.592 nan 8.230 nan 0.000 0.417 263 I N 5.952 126.325 120.570 -0.329 0.000 2.339 263 I HA 0.395 4.567 4.170 0.003 0.000 0.290 263 I C -0.686 175.260 176.117 -0.286 0.000 0.994 263 I CA -0.777 60.370 61.300 -0.256 0.000 1.191 263 I CB 1.690 39.594 38.000 -0.160 0.000 1.343 263 I HN 0.305 nan 8.210 nan 0.000 0.458 264 V N 7.245 126.964 119.914 -0.326 0.000 2.370 264 V HA 0.439 4.561 4.120 0.003 0.000 0.283 264 V C 0.071 176.023 176.094 -0.237 0.000 1.023 264 V CA -0.687 61.429 62.300 -0.306 0.000 0.857 264 V CB 1.343 32.891 31.823 -0.457 0.000 0.985 264 V HN 0.642 nan 8.190 nan 0.000 0.443 265 K N 2.237 122.510 120.400 -0.211 0.000 2.385 265 K HA 0.830 5.152 4.320 0.003 0.000 0.248 265 K C -0.766 175.734 176.600 -0.167 0.000 0.955 265 K CA -0.672 55.521 56.287 -0.157 0.000 0.816 265 K CB 2.547 34.977 32.500 -0.115 0.000 1.250 265 K HN 0.698 nan 8.250 nan 0.000 0.434 266 T N -0.049 114.436 114.554 -0.115 0.000 2.830 266 T HA 0.118 4.470 4.350 0.003 0.000 0.322 266 T C -0.576 174.083 174.700 -0.069 0.000 1.501 266 T CA -0.671 61.367 62.100 -0.103 0.000 1.036 266 T CB 0.867 69.688 68.868 -0.078 0.000 1.379 266 T HN 0.745 nan 8.240 nan 0.000 0.493 267 N N 1.621 120.278 118.700 -0.072 0.000 2.336 267 N HA 0.255 4.997 4.740 0.003 0.000 0.189 267 N C 0.455 175.934 175.510 -0.052 0.000 1.113 267 N CA -0.017 52.995 53.050 -0.063 0.000 0.858 267 N CB -0.103 38.335 38.487 -0.082 0.000 0.970 267 N HN 0.677 nan 8.380 nan 0.000 0.471 268 A N 1.735 124.537 122.820 -0.031 0.000 2.351 268 A HA 0.380 4.701 4.320 0.003 0.000 0.257 268 A C -1.137 176.458 177.584 0.019 0.000 1.087 268 A CA -1.093 50.945 52.037 0.002 0.000 0.798 268 A CB 0.465 19.486 19.000 0.036 0.000 1.033 268 A HN 0.187 nan 8.150 nan 0.000 0.488 269 P HA 0.178 nan 4.420 nan 0.000 0.240 269 P C 0.141 177.485 177.300 0.073 0.000 1.190 269 P CA 1.330 64.456 63.100 0.043 0.000 0.781 269 P CB 0.270 31.992 31.700 0.036 0.000 0.931 270 A N -0.191 122.683 122.820 0.089 0.000 2.539 270 A HA 0.711 5.032 4.320 0.003 0.000 0.296 270 A C -1.410 176.265 177.584 0.151 0.000 1.073 270 A CA -0.670 51.447 52.037 0.133 0.000 0.700 270 A CB 1.041 20.116 19.000 0.125 0.000 1.296 270 A HN -0.012 nan 8.150 nan 0.000 0.405 271 L N 1.572 122.925 121.223 0.216 0.000 2.333 271 L HA 0.506 4.848 4.340 0.003 0.000 0.280 271 L C -0.881 176.172 176.870 0.305 0.000 1.004 271 L CA -1.001 53.981 54.840 0.238 0.000 0.820 271 L CB 1.876 44.078 42.059 0.238 0.000 1.247 271 L HN 0.442 nan 8.230 nan 0.000 0.416 272 V N 4.744 124.794 119.914 0.226 0.000 2.406 272 V HA 0.275 4.397 4.120 0.003 0.000 0.272 272 V C -0.045 176.166 176.094 0.195 0.000 1.043 272 V CA -0.382 62.052 62.300 0.224 0.000 0.915 272 V CB 1.502 33.393 31.823 0.113 0.000 0.988 272 V HN 0.394 nan 8.190 nan 0.000 0.466 273 L N 6.332 127.739 121.223 0.306 0.000 2.272 273 L HA 0.489 4.831 4.340 0.003 0.000 0.289 273 L C -0.738 176.279 176.870 0.245 0.000 1.032 273 L CA -0.114 54.829 54.840 0.172 0.000 0.810 273 L CB 1.029 43.189 42.059 0.169 0.000 1.205 273 L HN 0.638 nan 8.230 nan 0.000 0.422 274 Y N 2.649 122.933 120.300 -0.027 0.000 2.373 274 Y HA 0.617 5.168 4.550 0.003 0.000 0.336 274 Y C 0.156 176.135 175.900 0.132 0.000 0.979 274 Y CA -1.139 56.997 58.100 0.060 0.000 1.080 274 Y CB 2.012 40.477 38.460 0.008 0.000 1.190 274 Y HN 0.584 nan 8.280 nan 0.000 0.446 275 A N 4.102 126.726 122.820 -0.327 0.000 2.640 275 A HA 0.461 4.783 4.320 0.003 0.000 0.282 275 A C 1.275 178.816 177.584 -0.073 0.000 1.357 275 A CA 0.111 52.088 52.037 -0.100 0.000 0.946 275 A CB -1.352 17.629 19.000 -0.032 0.000 1.065 275 A HN 1.832 nan 8.150 nan 0.000 0.541 276 G N 0.509 109.113 108.800 -0.327 0.000 2.295 276 G HA2 -0.288 3.674 3.960 0.003 0.000 0.287 276 G HA3 -0.288 3.674 3.960 0.003 0.000 0.287 276 G C 0.441 175.145 174.900 -0.327 0.000 1.055 276 G CA 0.395 45.405 45.100 -0.150 0.000 0.922 276 G HN 0.523 nan 8.290 nan 0.000 0.503 277 N N 0.414 118.844 118.700 -0.449 0.000 2.309 277 N HA -0.056 4.686 4.740 0.003 0.000 0.182 277 N C 1.909 177.348 175.510 -0.119 0.000 1.018 277 N CA 1.645 54.615 53.050 -0.133 0.000 0.876 277 N CB -0.294 38.246 38.487 0.087 0.000 0.972 277 N HN 0.900 nan 8.380 nan 0.000 0.434 278 H N -1.523 117.436 119.070 -0.186 0.000 2.563 278 H HA 0.142 4.699 4.556 0.003 0.000 0.264 278 H C -0.138 175.069 175.328 -0.202 0.000 0.957 278 H CA -0.417 55.530 56.048 -0.169 0.000 1.173 278 H CB -0.493 29.192 29.762 -0.128 0.000 1.420 278 H HN -0.063 nan 8.280 nan 0.000 0.551 279 F N 3.531 123.091 119.950 -0.651 0.000 2.506 279 F HA 0.112 4.642 4.527 0.004 0.000 0.351 279 F C 1.166 176.748 175.800 -0.362 0.000 1.136 279 F CA 0.096 57.764 58.000 -0.553 0.000 1.298 279 F CB 0.636 39.284 39.000 -0.586 0.000 1.145 279 F HN 0.336 nan 8.300 nan 0.000 0.593 280 N N 0.837 119.497 118.700 -0.067 0.000 2.330 280 N HA -0.002 4.740 4.740 0.003 0.000 0.249 280 N C -0.529 174.984 175.510 0.005 0.000 1.413 280 N CA -0.328 52.683 53.050 -0.065 0.000 0.817 280 N CB -0.808 37.663 38.487 -0.025 0.000 1.362 280 N HN 0.684 nan 8.380 nan 0.000 0.499 281 H N -0.115 118.923 119.070 -0.053 0.000 2.770 281 H HA -0.136 4.421 4.556 0.003 0.000 0.309 281 H C -0.455 174.845 175.328 -0.047 0.000 1.206 281 H CA 1.692 57.698 56.048 -0.070 0.000 1.147 281 H CB -1.923 27.797 29.762 -0.070 0.000 1.422 281 H HN 0.773 nan 8.280 nan 0.000 0.420 282 T N -3.679 110.902 114.554 0.044 0.000 2.901 282 T HA 0.652 5.004 4.350 0.003 0.000 0.293 282 T C 0.931 175.641 174.700 0.017 0.000 1.084 282 T CA 0.364 62.483 62.100 0.032 0.000 1.008 282 T CB 3.344 72.231 68.868 0.032 0.000 1.170 282 T HN 0.887 nan 8.240 nan 0.000 0.509 283 G N 1.017 109.823 108.800 0.010 0.000 2.539 283 G HA2 -0.228 3.734 3.960 0.003 0.000 0.256 283 G HA3 -0.228 3.734 3.960 0.003 0.000 0.256 283 G C 0.720 175.609 174.900 -0.019 0.000 1.233 283 G CA 0.123 45.224 45.100 0.003 0.000 0.936 283 G HN 1.021 nan 8.290 nan 0.000 0.571 284 I N 0.406 120.961 120.570 -0.026 0.000 2.286 284 I HA -0.103 4.069 4.170 0.003 0.000 0.248 284 I C 1.907 177.968 176.117 -0.092 0.000 1.115 284 I CA 1.432 62.697 61.300 -0.059 0.000 1.392 284 I CB -0.268 37.692 38.000 -0.066 0.000 1.065 284 I HN 0.224 nan 8.210 nan 0.000 0.418 285 V N 3.142 123.007 119.914 -0.082 0.000 3.067 285 V HA 0.035 4.157 4.120 0.003 0.000 0.388 285 V C 1.204 177.209 176.094 -0.148 0.000 1.330 285 V CA 0.059 62.264 62.300 -0.158 0.000 1.501 285 V CB -1.272 30.462 31.823 -0.148 0.000 1.382 285 V HN 0.517 nan 8.190 nan 0.000 0.532 286 N N 2.047 120.697 118.700 -0.083 0.000 2.512 286 N HA -0.151 4.591 4.740 0.003 0.000 0.183 286 N C 1.123 176.667 175.510 0.056 0.000 1.073 286 N CA 1.063 54.105 53.050 -0.013 0.000 0.911 286 N CB -0.370 38.115 38.487 -0.002 0.000 0.964 286 N HN 0.650 nan 8.380 nan 0.000 0.447 287 N N 0.558 119.229 118.700 -0.049 0.000 2.398 287 N HA 0.024 4.766 4.740 0.003 0.000 0.188 287 N C -0.139 175.293 175.510 -0.129 0.000 1.122 287 N CA -0.014 53.025 53.050 -0.018 0.000 0.866 287 N CB 0.360 38.791 38.487 -0.093 0.000 0.970 287 N HN 0.296 nan 8.380 nan 0.000 0.462 288 I N 0.374 120.696 120.570 -0.412 0.000 2.466 288 I HA 0.480 4.652 4.170 0.003 0.000 0.289 288 I C 0.289 175.809 176.117 -0.995 0.000 1.026 288 I CA -1.127 59.742 61.300 -0.718 0.000 1.078 288 I CB 2.106 39.513 38.000 -0.988 0.000 1.249 288 I HN -0.057 nan 8.210 nan 0.000 0.429 289 G N 3.730 111.912 108.800 -1.030 0.000 2.597 289 G HA2 0.361 4.323 3.960 0.003 0.000 0.317 289 G HA3 0.361 4.323 3.960 0.003 0.000 0.317 289 G C -0.980 173.727 174.900 -0.321 0.000 1.230 289 G CA -0.530 44.117 45.100 -0.754 0.000 0.996 289 G HN 0.591 nan 8.290 nan 0.000 0.490 290 Q N -0.581 119.056 119.800 -0.271 0.000 2.286 290 Q HA 0.082 4.424 4.340 0.003 0.000 0.290 290 Q C -0.468 175.340 176.000 -0.320 0.000 1.049 290 Q CA 0.213 55.772 55.803 -0.408 0.000 0.923 290 Q CB -0.033 28.325 28.738 -0.632 0.000 1.183 290 Q HN 0.581 nan 8.270 nan 0.000 0.383 291 Y N 1.587 121.857 120.300 -0.050 0.000 4.668 291 Y HA -0.301 4.250 4.550 0.003 0.000 0.234 291 Y C 0.287 176.163 175.900 -0.040 0.000 1.056 291 Y CA 0.852 58.925 58.100 -0.044 0.000 2.025 291 Y CB -2.168 36.275 38.460 -0.029 0.000 1.613 291 Y HN 0.748 nan 8.280 nan 0.000 0.653 292 D N -0.202 120.215 120.400 0.029 0.000 2.224 292 D HA 0.214 4.856 4.640 0.003 0.000 0.205 292 D C 1.592 177.887 176.300 -0.008 0.000 0.965 292 D CA 1.741 55.724 54.000 -0.030 0.000 0.852 292 D CB 0.157 40.860 40.800 -0.162 0.000 0.947 292 D HN 0.559 nan 8.370 nan 0.000 0.494 293 G N -0.628 108.183 108.800 0.018 0.000 2.642 293 G HA2 0.642 4.604 3.960 0.003 0.000 0.293 293 G HA3 0.642 4.604 3.960 0.003 0.000 0.293 293 G C -1.515 173.520 174.900 0.225 0.000 1.341 293 G CA -0.585 44.579 45.100 0.106 0.000 0.916 293 G HN 0.100 nan 8.290 nan 0.000 0.474 294 I N 0.774 121.451 120.570 0.178 0.000 2.619 294 I HA 0.531 4.703 4.170 0.003 0.000 0.292 294 I C 0.423 176.408 176.117 -0.219 0.000 1.100 294 I CA -0.685 60.603 61.300 -0.020 0.000 1.043 294 I CB 2.373 40.241 38.000 -0.221 0.000 1.239 294 I HN 0.729 nan 8.210 nan 0.000 0.420 295 T N 2.933 117.277 114.554 -0.351 0.000 2.899 295 T HA 0.477 4.829 4.350 0.003 0.000 0.284 295 T C -0.535 173.812 174.700 -0.588 0.000 1.004 295 T CA -0.174 61.670 62.100 -0.428 0.000 1.043 295 T CB 0.921 69.473 68.868 -0.526 0.000 1.013 295 T HN 0.313 nan 8.240 nan 0.000 0.518 296 F N 0.402 120.437 119.950 0.141 0.000 2.531 296 F HA 0.341 4.870 4.527 0.003 0.000 0.333 296 F C 0.384 176.256 175.800 0.120 0.000 1.292 296 F CA -1.031 57.034 58.000 0.108 0.000 1.184 296 F CB 0.504 39.563 39.000 0.099 0.000 1.426 296 F HN 0.641 nan 8.300 nan 0.000 0.559 297 E N 1.911 122.197 120.200 0.142 0.000 2.081 297 E HA 0.357 4.709 4.350 0.003 0.000 0.270 297 E C 0.098 176.781 176.600 0.138 0.000 1.180 297 E CA -0.319 56.132 56.400 0.086 0.000 0.926 297 E CB 0.670 30.346 29.700 -0.041 0.000 1.035 297 E HN 0.475 nan 8.360 nan 0.000 0.418 298 A N 5.430 128.346 122.820 0.160 0.000 2.415 298 A HA 0.223 4.545 4.320 0.003 0.000 0.309 298 A C -0.069 177.584 177.584 0.115 0.000 1.356 298 A CA -0.250 51.865 52.037 0.130 0.000 0.998 298 A CB -0.010 19.052 19.000 0.102 0.000 1.145 298 A HN 0.667 nan 8.150 nan 0.000 0.545 299 Q N 0.699 120.561 119.800 0.103 0.000 2.648 299 Q HA 0.532 4.874 4.340 0.003 0.000 0.300 299 Q C -1.089 174.961 176.000 0.083 0.000 0.954 299 Q CA -0.922 54.939 55.803 0.097 0.000 0.757 299 Q CB 0.671 29.456 28.738 0.077 0.000 1.482 299 Q HN 0.428 nan 8.270 nan 0.000 0.437 300 C N 2.745 122.093 119.300 0.080 0.000 2.644 300 C HA 0.414 4.876 4.460 0.003 0.000 0.417 300 C C -1.878 173.142 174.990 0.050 0.000 1.304 300 C CA -0.453 58.602 59.018 0.062 0.000 2.035 300 C CB -0.469 27.309 27.740 0.063 0.000 2.673 300 C HN 0.547 nan 8.230 nan 0.000 0.602 301 P HA 0.201 nan 4.420 nan 0.000 0.272 301 P C -2.561 174.750 177.300 0.018 0.000 1.223 301 P CA -1.033 62.090 63.100 0.038 0.000 0.784 301 P CB -0.378 31.341 31.700 0.032 0.000 0.923 302 P HA 0.072 nan 4.420 nan 0.000 0.265 302 P C -0.349 176.946 177.300 -0.008 0.000 1.187 302 P CA 0.581 63.677 63.100 -0.008 0.000 0.766 302 P CB 0.157 31.840 31.700 -0.028 0.000 0.820 303 A N 2.238 125.058 122.820 -0.001 0.000 2.294 303 A HA 0.307 4.629 4.320 0.003 0.000 0.330 303 A C 1.248 178.830 177.584 -0.004 0.000 1.133 303 A CA -0.521 51.517 52.037 0.002 0.000 0.836 303 A CB 0.515 19.528 19.000 0.021 0.000 1.190 303 A HN 0.667 nan 8.150 nan 0.000 0.492 304 E N 0.968 121.163 120.200 -0.008 0.000 2.274 304 E HA 0.218 4.570 4.350 0.003 0.000 0.194 304 E C 0.780 177.381 176.600 0.000 0.000 0.996 304 E CA 0.870 57.263 56.400 -0.012 0.000 0.840 304 E CB 0.039 29.727 29.700 -0.021 0.000 0.772 304 E HN 0.700 nan 8.360 nan 0.000 0.491 305 G N 1.130 109.939 108.800 0.015 0.000 3.003 305 G HA2 0.084 4.045 3.960 0.003 0.000 0.243 305 G HA3 0.084 4.045 3.960 0.003 0.000 0.243 305 G C -0.315 174.617 174.900 0.052 0.000 1.176 305 G CA -0.065 45.050 45.100 0.025 0.000 0.812 305 G HN 0.159 nan 8.290 nan 0.000 0.584 306 N N -0.075 118.663 118.700 0.062 0.000 2.336 306 N HA 0.088 4.830 4.740 0.003 0.000 0.189 306 N C -0.261 175.345 175.510 0.161 0.000 1.113 306 N CA 0.059 53.174 53.050 0.109 0.000 0.858 306 N CB 0.603 39.135 38.487 0.074 0.000 0.970 306 N HN 0.258 nan 8.380 nan 0.000 0.471 307 D N 1.008 121.479 120.400 0.119 0.000 2.365 307 D HA 0.135 4.776 4.640 0.003 0.000 0.237 307 D C -0.143 176.246 176.300 0.149 0.000 1.190 307 D CA -0.243 53.839 54.000 0.138 0.000 0.867 307 D CB 0.462 41.311 40.800 0.081 0.000 1.050 307 D HN 0.218 nan 8.370 nan 0.000 0.491 308 L N 3.367 124.727 121.223 0.228 0.000 3.218 308 L HA 0.326 4.668 4.340 0.003 0.000 0.279 308 L C 2.053 178.997 176.870 0.123 0.000 1.287 308 L CA -0.557 54.363 54.840 0.134 0.000 1.024 308 L CB 0.965 43.056 42.059 0.054 0.000 1.409 308 L HN 0.435 nan 8.230 nan 0.000 0.580 309 G N -0.094 108.797 108.800 0.152 0.000 2.469 309 G HA2 -0.324 3.638 3.960 0.003 0.000 0.220 309 G HA3 -0.324 3.638 3.960 0.003 0.000 0.220 309 G C 1.289 176.240 174.900 0.085 0.000 1.136 309 G CA 0.744 45.926 45.100 0.136 0.000 0.759 309 G HN 0.466 nan 8.290 nan 0.000 0.562 310 Q N 0.175 120.014 119.800 0.064 0.000 2.135 310 Q HA -0.082 4.260 4.340 0.003 0.000 0.204 310 Q C 2.254 178.289 176.000 0.059 0.000 0.981 310 Q CA 1.513 57.348 55.803 0.053 0.000 0.856 310 Q CB -0.216 28.549 28.738 0.044 0.000 0.902 310 Q HN 0.765 nan 8.270 nan 0.000 0.425 311 I N -2.670 117.921 120.570 0.035 0.000 3.941 311 I HA 0.300 4.472 4.170 0.003 0.000 0.335 311 I C -0.305 175.793 176.117 -0.031 0.000 1.402 311 I CA -0.501 60.815 61.300 0.026 0.000 1.112 311 I CB 0.739 38.730 38.000 -0.015 0.000 1.043 311 I HN -0.231 nan 8.210 nan 0.000 0.395 312 T N 3.520 118.059 114.554 -0.025 0.000 2.869 312 T HA 0.521 4.873 4.350 0.003 0.000 0.295 312 T C -0.136 174.565 174.700 0.002 0.000 0.987 312 T CA 0.065 62.128 62.100 -0.061 0.000 1.109 312 T CB 1.405 70.320 68.868 0.079 0.000 0.932 312 T HN 0.165 nan 8.240 nan 0.000 0.518 313 L N 3.687 124.887 121.223 -0.039 0.000 2.341 313 L HA 0.503 4.845 4.340 0.003 0.000 0.278 313 L C 0.161 177.008 176.870 -0.037 0.000 1.005 313 L CA -0.985 53.849 54.840 -0.010 0.000 0.818 313 L CB 1.387 43.431 42.059 -0.026 0.000 1.259 313 L HN 0.401 nan 8.230 nan 0.000 0.418 314 L N 3.279 124.492 121.223 -0.017 0.000 2.473 314 L HA 0.235 4.577 4.340 0.003 0.000 0.268 314 L C -1.993 174.796 176.870 -0.135 0.000 1.215 314 L CA -1.702 53.114 54.840 -0.041 0.000 0.823 314 L CB 0.238 42.298 42.059 0.002 0.000 1.099 314 L HN 0.275 nan 8.230 nan 0.000 0.483 315 P HA -0.020 nan 4.420 nan 0.000 0.262 315 P C -0.407 176.592 177.300 -0.501 0.000 1.182 315 P CA 0.263 63.001 63.100 -0.603 0.000 0.761 315 P CB 0.111 31.378 31.700 -0.723 0.000 0.795 316 F N -1.065 118.876 119.950 -0.015 0.000 2.748 316 F HA -0.219 4.310 4.527 0.003 0.000 0.370 316 F C 0.771 176.570 175.800 -0.001 0.000 0.620 316 F CA 0.665 58.659 58.000 -0.010 0.000 1.233 316 F CB -2.307 36.690 39.000 -0.005 0.000 1.708 316 F HN 0.323 nan 8.300 nan 0.000 0.298 317 E N 2.673 122.916 120.200 0.072 0.000 2.316 317 E HA 0.236 4.588 4.350 0.003 0.000 0.275 317 E C -0.009 176.635 176.600 0.072 0.000 1.029 317 E CA -0.425 56.017 56.400 0.070 0.000 0.871 317 E CB 0.619 30.347 29.700 0.046 0.000 1.022 317 E HN 0.231 nan 8.360 nan 0.000 0.418 318 K N 4.493 124.942 120.400 0.082 0.000 2.316 318 K HA 0.131 4.453 4.320 0.003 0.000 0.289 318 K C -0.460 176.217 176.600 0.128 0.000 1.070 318 K CA -0.339 56.004 56.287 0.093 0.000 0.928 318 K CB 0.535 33.075 32.500 0.067 0.000 1.039 318 K HN 0.379 nan 8.250 nan 0.000 0.480 319 F N 3.381 123.344 119.950 0.022 0.000 2.384 319 F HA 0.247 4.776 4.527 0.003 0.000 0.338 319 F C -0.158 175.682 175.800 0.068 0.000 1.103 319 F CA -0.145 57.899 58.000 0.074 0.000 1.157 319 F CB 0.781 39.885 39.000 0.174 0.000 1.167 319 F HN 0.307 nan 8.300 nan 0.000 0.529 320 K N 5.810 125.808 120.400 -0.670 0.000 2.615 320 K HA 0.389 4.711 4.320 0.003 0.000 0.249 320 K C -1.645 174.557 176.600 -0.664 0.000 0.977 320 K CA -0.930 55.080 56.287 -0.461 0.000 0.833 320 K CB 1.201 33.579 32.500 -0.203 0.000 1.208 320 K HN 0.756 nan 8.250 nan 0.000 0.443 321 R N 1.864 122.078 120.500 -0.477 0.000 2.514 321 R HA 0.442 4.784 4.340 0.003 0.000 0.301 321 R C -1.236 174.938 176.300 -0.209 0.000 0.962 321 R CA -0.175 55.757 56.100 -0.279 0.000 0.882 321 R CB 1.519 31.812 30.300 -0.011 0.000 1.143 321 R HN 0.664 nan 8.270 nan 0.000 0.452 322 T N 0.334 114.781 114.554 -0.177 0.000 2.863 322 T HA 0.742 5.094 4.350 0.003 0.000 0.285 322 T C -0.823 173.751 174.700 -0.210 0.000 1.009 322 T CA -0.755 61.215 62.100 -0.217 0.000 0.989 322 T CB 1.619 70.442 68.868 -0.075 0.000 1.004 322 T HN 0.226 nan 8.240 nan 0.000 0.455 323 V N 2.047 121.750 119.914 -0.352 0.000 2.760 323 V HA 0.535 4.657 4.120 0.003 0.000 0.309 323 V C -1.107 174.598 176.094 -0.648 0.000 1.077 323 V CA -0.891 61.115 62.300 -0.490 0.000 0.910 323 V CB 2.143 33.581 31.823 -0.641 0.000 1.008 323 V HN 1.009 nan 8.190 nan 0.000 0.424 324 D N 3.041 123.133 120.400 -0.512 0.000 2.502 324 D HA 0.365 5.006 4.640 0.003 0.000 0.249 324 D C -1.409 174.671 176.300 -0.368 0.000 1.092 324 D CA -0.231 53.569 54.000 -0.333 0.000 0.839 324 D CB 2.267 43.022 40.800 -0.076 0.000 1.264 324 D HN 0.459 nan 8.370 nan 0.000 0.511 325 W N 2.538 123.832 121.300 -0.011 0.000 2.336 325 W HA 0.310 4.972 4.660 0.003 0.000 0.315 325 W C 0.243 176.613 176.519 -0.248 0.000 1.016 325 W CA -0.789 56.432 57.345 -0.207 0.000 1.318 325 W CB 1.385 30.810 29.460 -0.058 0.000 1.247 325 W HN 0.153 nan 8.180 nan 0.000 0.414 326 K N 2.976 123.266 120.400 -0.183 0.000 2.274 326 K HA 0.532 4.854 4.320 0.003 0.000 0.262 326 K C -1.312 175.125 176.600 -0.271 0.000 0.961 326 K CA -0.430 55.798 56.287 -0.099 0.000 0.833 326 K CB 0.916 33.394 32.500 -0.036 0.000 1.102 326 K HN 0.139 nan 8.250 nan 0.000 0.436 327 F N 2.930 122.930 119.950 0.083 0.000 2.411 327 F HA 0.361 4.889 4.527 0.003 0.000 0.352 327 F C 0.320 176.158 175.800 0.062 0.000 1.123 327 F CA -0.444 57.593 58.000 0.062 0.000 1.044 327 F CB 1.567 40.601 39.000 0.056 0.000 1.135 327 F HN 0.468 nan 8.300 nan 0.000 0.461 328 E N 1.239 121.553 120.200 0.189 0.000 2.378 328 E HA 0.348 4.700 4.350 0.003 0.000 0.265 328 E C -0.863 175.806 176.600 0.115 0.000 0.932 328 E CA -1.192 55.277 56.400 0.115 0.000 0.795 328 E CB 1.668 31.384 29.700 0.027 0.000 1.296 328 E HN 0.360 nan 8.360 nan 0.000 0.438 329 E N 0.525 120.746 120.200 0.035 0.000 2.366 329 E HA 0.245 4.597 4.350 0.003 0.000 0.266 329 E C 0.159 176.666 176.600 -0.154 0.000 1.051 329 E CA -0.148 56.230 56.400 -0.037 0.000 0.884 329 E CB 1.066 30.742 29.700 -0.040 0.000 1.006 329 E HN 0.631 nan 8.360 nan 0.000 0.417 330 G N 1.227 109.917 108.800 -0.182 0.000 2.570 330 G HA2 0.192 4.154 3.960 0.003 0.000 0.276 330 G HA3 0.192 4.154 3.960 0.003 0.000 0.276 330 G C -0.360 174.362 174.900 -0.295 0.000 1.346 330 G CA -0.181 44.778 45.100 -0.236 0.000 1.034 330 G HN 0.497 nan 8.290 nan 0.000 0.512 331 H N 0.000 119.065 119.070 -0.009 0.000 2.539 331 H HA 0.000 4.558 4.556 0.003 0.000 0.296 331 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 331 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496