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_A 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 0.030 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.215 63.200 0.024 0.000 0.593 1 L N 2.831 124.075 121.223 0.034 0.000 2.455 1 L HA 0.374 4.715 4.340 0.001 0.000 0.272 1 L C 0.404 177.309 176.870 0.058 0.000 1.174 1 L CA 0.754 55.624 54.840 0.049 0.000 0.869 1 L CB 0.007 42.097 42.059 0.052 0.000 1.130 1 L HN 0.642 nan 8.230 nan 0.000 0.474 2 K N 1.051 121.490 120.400 0.065 0.000 2.555 2 K HA 0.817 5.137 4.320 0.001 0.000 0.279 2 K C -1.167 175.483 176.600 0.082 0.000 0.986 2 K CA -0.914 55.413 56.287 0.067 0.000 0.880 2 K CB 2.090 34.619 32.500 0.049 0.000 1.474 2 K HN 0.449 nan 8.250 nan 0.000 0.433 3 T N -1.368 113.242 114.554 0.093 0.000 2.896 3 T HA 0.599 4.950 4.350 0.001 0.000 0.297 3 T C -0.892 173.876 174.700 0.113 0.000 1.108 3 T CA -0.771 61.401 62.100 0.120 0.000 1.004 3 T CB 1.696 70.665 68.868 0.167 0.000 1.159 3 T HN 0.865 nan 8.240 nan 0.000 0.499 4 N N -0.532 118.249 118.700 0.135 0.000 3.116 4 N HA 0.688 5.429 4.740 0.001 0.000 0.244 4 N C -2.023 173.614 175.510 0.211 0.000 1.485 4 N CA -1.105 52.006 53.050 0.102 0.000 0.884 4 N CB 1.824 40.311 38.487 0.000 0.000 1.415 4 N HN 0.811 nan 8.380 nan 0.000 0.524 5 F N -1.067 118.940 119.950 0.096 0.000 2.662 5 F HA 0.822 5.350 4.527 0.001 0.000 0.312 5 F C -1.860 173.994 175.800 0.089 0.000 1.113 5 F CA -0.804 57.244 58.000 0.080 0.000 0.951 5 F CB 0.848 39.919 39.000 0.119 0.000 1.344 5 F HN 0.093 nan 8.300 nan 0.000 0.462 6 V N 1.668 121.768 119.914 0.311 0.000 2.709 6 V HA 0.438 4.559 4.120 0.001 0.000 0.308 6 V C -0.626 175.680 176.094 0.353 0.000 1.062 6 V CA -1.084 61.350 62.300 0.224 0.000 0.901 6 V CB 1.757 33.658 31.823 0.131 0.000 1.003 6 V HN 0.905 nan 8.190 nan 0.000 0.425 7 K N 2.767 123.345 120.400 0.295 0.000 2.249 7 K HA 0.309 4.630 4.320 0.001 0.000 0.280 7 K C 0.009 176.707 176.600 0.163 0.000 1.033 7 K CA -0.214 56.191 56.287 0.197 0.000 0.946 7 K CB 0.663 33.267 32.500 0.173 0.000 1.005 7 K HN 0.829 nan 8.250 nan 0.000 0.469 8 Y N 0.820 121.164 120.300 0.072 0.000 2.425 8 Y HA 0.488 5.038 4.550 0.001 0.000 0.261 8 Y C -0.234 175.683 175.900 0.028 0.000 1.084 8 Y CA -0.653 57.470 58.100 0.038 0.000 1.248 8 Y CB 0.795 39.265 38.460 0.017 0.000 1.270 8 Y HN 0.410 nan 8.280 nan 0.000 0.524 9 E N 0.615 120.604 120.200 -0.353 0.000 2.439 9 E HA 0.438 4.789 4.350 0.001 0.000 0.279 9 E C -1.337 175.147 176.600 -0.192 0.000 1.077 9 E CA -0.792 55.486 56.400 -0.203 0.000 0.849 9 E CB 1.908 31.512 29.700 -0.160 0.000 1.408 9 E HN 0.101 nan 8.360 nan 0.000 0.457 10 R N 1.250 121.693 120.500 -0.095 0.000 2.670 10 R HA 0.604 4.945 4.340 0.001 0.000 0.289 10 R C -0.389 175.889 176.300 -0.036 0.000 0.965 10 R CA -0.675 55.392 56.100 -0.054 0.000 0.899 10 R CB 2.256 32.544 30.300 -0.019 0.000 1.173 10 R HN 0.387 nan 8.270 nan 0.000 0.456 11 K N 1.187 121.582 120.400 -0.008 0.000 2.542 11 K HA 0.126 4.446 4.320 0.001 0.000 0.259 11 K C -1.234 175.395 176.600 0.048 0.000 0.932 11 K CA -0.457 55.842 56.287 0.020 0.000 0.820 11 K CB 1.204 33.722 32.500 0.029 0.000 1.345 11 K HN 0.493 nan 8.250 nan 0.000 0.432 12 D N 2.626 123.052 120.400 0.044 0.000 2.708 12 D HA -0.202 4.439 4.640 0.001 0.000 0.236 12 D C -0.769 175.559 176.300 0.047 0.000 1.146 12 D CA 1.723 55.753 54.000 0.049 0.000 0.662 12 D CB -1.389 39.452 40.800 0.068 0.000 1.059 12 D HN 0.927 nan 8.370 nan 0.000 0.428 13 N N -1.503 117.218 118.700 0.034 0.000 2.725 13 N HA -0.279 4.462 4.740 0.001 0.000 0.249 13 N C -0.375 175.155 175.510 0.034 0.000 1.103 13 N CA 1.381 54.449 53.050 0.030 0.000 0.707 13 N CB -0.425 38.079 38.487 0.028 0.000 1.043 13 N HN 0.503 nan 8.380 nan 0.000 0.553 14 K N -0.156 120.269 120.400 0.041 0.000 2.443 14 K HA 0.366 4.686 4.320 0.001 0.000 0.251 14 K C -1.253 175.367 176.600 0.034 0.000 0.972 14 K CA -0.956 55.361 56.287 0.049 0.000 0.833 14 K CB 1.445 33.993 32.500 0.079 0.000 1.317 14 K HN -0.070 nan 8.250 nan 0.000 0.441 15 D N 1.897 122.321 120.400 0.041 0.000 2.304 15 D HA 0.200 4.841 4.640 0.001 0.000 0.250 15 D C -0.361 175.929 176.300 -0.016 0.000 1.107 15 D CA -0.085 53.922 54.000 0.010 0.000 0.885 15 D CB 0.877 41.711 40.800 0.056 0.000 1.192 15 D HN 0.217 nan 8.370 nan 0.000 0.436 16 L N 2.279 123.388 121.223 -0.190 0.000 2.264 16 L HA 0.374 4.714 4.340 0.001 0.000 0.289 16 L C -0.234 176.305 176.870 -0.550 0.000 1.044 16 L CA -0.577 54.037 54.840 -0.377 0.000 0.807 16 L CB 1.003 42.672 42.059 -0.650 0.000 1.192 16 L HN 0.280 nan 8.230 nan 0.000 0.425 17 C N 2.130 121.299 119.300 -0.219 0.000 2.614 17 C HA 0.430 4.891 4.460 0.001 0.000 0.320 17 C C 0.114 175.165 174.990 0.102 0.000 1.200 17 C CA -0.780 58.218 59.018 -0.033 0.000 1.700 17 C CB 2.089 29.757 27.740 -0.119 0.000 2.275 17 C HN 0.745 nan 8.230 nan 0.000 0.492 18 E N 1.358 121.687 120.200 0.214 0.000 2.129 18 E HA 0.619 4.970 4.350 0.001 0.000 0.268 18 E C -1.481 175.131 176.600 0.020 0.000 0.900 18 E CA -0.326 56.111 56.400 0.061 0.000 0.755 18 E CB 0.686 30.407 29.700 0.035 0.000 1.117 18 E HN 0.538 nan 8.360 nan 0.000 0.410 19 I N 3.330 123.843 120.570 -0.096 0.000 2.359 19 I HA 0.226 4.397 4.170 0.001 0.000 0.294 19 I C -0.106 176.004 176.117 -0.012 0.000 0.987 19 I CA -0.241 61.046 61.300 -0.021 0.000 1.225 19 I CB 2.103 40.019 38.000 -0.140 0.000 1.366 19 I HN 0.379 nan 8.210 nan 0.000 0.466 20 T N 7.104 121.687 114.554 0.048 0.000 2.779 20 T HA 0.620 4.971 4.350 0.001 0.000 0.280 20 T C -0.296 174.435 174.700 0.053 0.000 0.987 20 T CA -0.534 61.579 62.100 0.021 0.000 0.966 20 T CB 0.689 69.566 68.868 0.014 0.000 0.933 20 T HN 0.246 nan 8.240 nan 0.000 0.442 21 L N 3.296 124.545 121.223 0.043 0.000 2.307 21 L HA 0.631 4.972 4.340 0.001 0.000 0.284 21 L C 0.263 177.167 176.870 0.057 0.000 1.023 21 L CA -0.765 54.120 54.840 0.075 0.000 0.810 21 L CB 1.356 43.477 42.059 0.104 0.000 1.231 21 L HN 0.552 nan 8.230 nan 0.000 0.423 22 E N 2.174 122.411 120.200 0.061 0.000 2.317 22 E HA 0.387 4.738 4.350 0.001 0.000 0.270 22 E C -1.181 175.452 176.600 0.055 0.000 0.885 22 E CA -0.852 55.575 56.400 0.046 0.000 0.760 22 E CB 2.472 32.191 29.700 0.032 0.000 1.227 22 E HN 0.662 nan 8.360 nan 0.000 0.434 23 N N 0.019 118.748 118.700 0.048 0.000 3.100 23 N HA 0.243 4.984 4.740 0.001 0.000 0.344 23 N C -0.406 175.125 175.510 0.034 0.000 1.413 23 N CA -0.598 52.480 53.050 0.047 0.000 0.752 23 N CB 0.442 38.964 38.487 0.059 0.000 1.519 23 N HN 0.200 nan 8.380 nan 0.000 0.620 24 D N -1.191 119.227 120.400 0.030 0.000 2.358 24 D HA 0.309 4.950 4.640 0.001 0.000 0.224 24 D C -0.065 176.251 176.300 0.027 0.000 1.123 24 D CA 0.165 54.179 54.000 0.025 0.000 0.833 24 D CB 0.116 40.928 40.800 0.019 0.000 0.946 24 D HN 0.626 nan 8.370 nan 0.000 0.505 25 A N -0.536 122.305 122.820 0.034 0.000 2.589 25 A HA 0.550 4.870 4.320 0.001 0.000 0.283 25 A C 1.436 179.045 177.584 0.042 0.000 1.187 25 A CA 0.276 52.337 52.037 0.040 0.000 0.957 25 A CB 0.344 19.375 19.000 0.051 0.000 1.175 25 A HN 0.111 nan 8.150 nan 0.000 0.532 26 G N -0.726 108.092 108.800 0.031 0.000 2.175 26 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 26 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 26 G C 0.114 175.018 174.900 0.008 0.000 0.982 26 G CA 0.376 45.490 45.100 0.022 0.000 0.641 26 G HN 0.698 nan 8.290 nan 0.000 0.527 27 M N 1.064 120.671 119.600 0.012 0.000 2.300 27 M HA 0.722 5.203 4.480 0.001 0.000 0.348 27 M C -0.083 176.212 176.300 -0.009 0.000 1.151 27 M CA -0.012 55.281 55.300 -0.012 0.000 1.046 27 M CB 1.419 34.025 32.600 0.010 0.000 1.647 27 M HN 0.781 nan 8.290 nan 0.000 0.451 28 A N 4.682 127.479 122.820 -0.039 0.000 2.359 28 A HA 0.740 5.061 4.320 0.001 0.000 0.303 28 A C -1.537 176.012 177.584 -0.059 0.000 1.066 28 A CA -0.648 51.370 52.037 -0.032 0.000 0.730 28 A CB 1.422 20.401 19.000 -0.034 0.000 1.211 28 A HN 0.621 nan 8.150 nan 0.000 0.439 29 V N 2.878 122.769 119.914 -0.038 0.000 2.495 29 V HA 0.423 4.543 4.120 0.001 0.000 0.298 29 V C -0.166 175.872 176.094 -0.093 0.000 1.031 29 V CA -0.571 61.689 62.300 -0.066 0.000 0.871 29 V CB 1.751 33.572 31.823 -0.003 0.000 0.988 29 V HN 0.866 nan 8.190 nan 0.000 0.432 30 K N 3.596 123.906 120.400 -0.150 0.000 2.274 30 K HA 0.776 5.097 4.320 0.001 0.000 0.262 30 K C -1.356 175.081 176.600 -0.272 0.000 0.961 30 K CA -0.600 55.583 56.287 -0.174 0.000 0.833 30 K CB 2.360 34.765 32.500 -0.158 0.000 1.102 30 K HN 0.424 nan 8.250 nan 0.000 0.436 31 V N 4.435 124.178 119.914 -0.285 0.000 2.735 31 V HA 0.424 4.545 4.120 0.001 0.000 0.310 31 V C -0.506 175.401 176.094 -0.312 0.000 1.061 31 V CA -0.996 61.068 62.300 -0.393 0.000 0.913 31 V CB 1.850 33.405 31.823 -0.446 0.000 1.005 31 V HN 0.602 nan 8.190 nan 0.000 0.428 32 L N 4.270 125.306 121.223 -0.312 0.000 2.295 32 L HA 0.474 4.815 4.340 0.001 0.000 0.285 32 L C 1.373 178.139 176.870 -0.174 0.000 1.035 32 L CA -0.677 54.047 54.840 -0.193 0.000 0.806 32 L CB 1.487 43.458 42.059 -0.146 0.000 1.214 32 L HN 0.822 nan 8.230 nan 0.000 0.426 33 N N 1.871 120.467 118.700 -0.173 0.000 2.381 33 N HA -0.221 4.520 4.740 0.001 0.000 0.182 33 N C 0.519 176.094 175.510 0.108 0.000 1.025 33 N CA 0.507 53.528 53.050 -0.049 0.000 0.888 33 N CB -0.216 38.286 38.487 0.024 0.000 0.965 33 N HN 0.579 nan 8.380 nan 0.000 0.438 34 Y N 2.362 122.681 120.300 0.032 0.000 2.713 34 Y HA 0.283 4.834 4.550 0.002 0.000 0.341 34 Y C 1.498 177.429 175.900 0.052 0.000 1.167 34 Y CA 0.866 59.026 58.100 0.099 0.000 1.503 34 Y CB -0.277 38.239 38.460 0.093 0.000 1.199 34 Y HN 0.373 nan 8.280 nan 0.000 0.525 35 G N 4.228 112.793 108.800 -0.391 0.000 2.180 35 G HA2 -0.191 3.770 3.960 0.001 0.000 0.263 35 G HA3 -0.191 3.770 3.960 0.001 0.000 0.263 35 G C 0.601 175.198 174.900 -0.504 0.000 0.989 35 G CA 0.390 45.306 45.100 -0.307 0.000 0.692 35 G HN 2.120 nan 8.290 nan 0.000 0.526 36 A N -1.795 120.541 122.820 -0.807 0.000 2.415 36 A HA 0.034 4.355 4.320 0.001 0.000 0.292 36 A C 0.777 178.227 177.584 -0.222 0.000 1.452 36 A CA 1.955 53.567 52.037 -0.709 0.000 0.750 36 A CB -1.861 16.241 19.000 -1.497 0.000 1.099 36 A HN 1.698 nan 8.150 nan 0.000 0.391 37 T N 1.151 115.576 114.554 -0.215 0.000 2.795 37 T HA 0.493 4.844 4.350 0.001 0.000 0.282 37 T C 0.117 174.621 174.700 -0.325 0.000 0.980 37 T CA -0.314 61.678 62.100 -0.180 0.000 1.012 37 T CB 1.202 69.959 68.868 -0.185 0.000 0.936 37 T HN 0.899 nan 8.240 nan 0.000 0.457 38 L N 3.889 124.942 121.223 -0.283 0.000 2.385 38 L HA 0.283 4.624 4.340 0.001 0.000 0.281 38 L C 1.249 177.928 176.870 -0.318 0.000 1.106 38 L CA 0.390 54.977 54.840 -0.422 0.000 0.856 38 L CB 0.059 41.931 42.059 -0.312 0.000 1.186 38 L HN 0.777 nan 8.230 nan 0.000 0.453 39 E N 4.077 124.060 120.200 -0.360 0.000 2.057 39 E HA 0.066 4.417 4.350 0.001 0.000 0.190 39 E C -0.223 176.270 176.600 -0.179 0.000 0.969 39 E CA 0.640 56.853 56.400 -0.311 0.000 0.812 39 E CB 0.474 29.930 29.700 -0.407 0.000 0.777 39 E HN 0.642 nan 8.360 nan 0.000 0.455 40 K N -0.011 120.267 120.400 -0.203 0.000 2.508 40 K HA 0.469 4.790 4.320 0.001 0.000 0.260 40 K C -1.528 174.955 176.600 -0.195 0.000 0.949 40 K CA -0.756 55.427 56.287 -0.174 0.000 0.834 40 K CB 3.014 35.429 32.500 -0.141 0.000 1.365 40 K HN -0.168 nan 8.250 nan 0.000 0.437 41 V N 3.250 123.035 119.914 -0.215 0.000 2.398 41 V HA 0.302 4.423 4.120 0.001 0.000 0.282 41 V C -0.865 175.056 176.094 -0.288 0.000 1.014 41 V CA -0.742 61.397 62.300 -0.269 0.000 0.838 41 V CB 0.955 32.550 31.823 -0.381 0.000 1.018 41 V HN 0.542 nan 8.190 nan 0.000 0.432 42 L N 5.650 126.745 121.223 -0.213 0.000 2.264 42 L HA 0.575 4.916 4.340 0.001 0.000 0.289 42 L C -0.621 176.147 176.870 -0.170 0.000 1.044 42 L CA -0.569 54.168 54.840 -0.171 0.000 0.807 42 L CB 1.505 43.497 42.059 -0.110 0.000 1.192 42 L HN 0.405 nan 8.230 nan 0.000 0.425 43 L N 4.332 125.447 121.223 -0.180 0.000 2.316 43 L HA 0.419 4.760 4.340 0.001 0.000 0.280 43 L C -0.210 176.640 176.870 -0.034 0.000 1.006 43 L CA 0.061 54.831 54.840 -0.117 0.000 0.836 43 L CB 0.692 42.651 42.059 -0.166 0.000 1.221 43 L HN 0.518 nan 8.230 nan 0.000 0.418 44 D N 4.824 125.222 120.400 -0.004 0.000 2.692 44 D HA -0.221 4.420 4.640 0.001 0.000 0.233 44 D C 1.183 177.484 176.300 0.001 0.000 1.172 44 D CA 1.383 55.391 54.000 0.013 0.000 0.636 44 D CB -0.966 39.860 40.800 0.044 0.000 1.028 44 D HN 1.194 nan 8.370 nan 0.000 0.419 45 G N -0.010 108.776 108.800 -0.023 0.000 2.234 45 G HA2 -0.373 3.588 3.960 0.001 0.000 0.260 45 G HA3 -0.373 3.588 3.960 0.001 0.000 0.260 45 G C 0.152 175.028 174.900 -0.040 0.000 0.987 45 G CA 0.560 45.642 45.100 -0.029 0.000 0.625 45 G HN 0.591 nan 8.290 nan 0.000 0.532 46 E N 0.715 120.888 120.200 -0.044 0.000 2.174 46 E HA 0.423 4.774 4.350 0.001 0.000 0.282 46 E C -0.185 176.345 176.600 -0.118 0.000 0.992 46 E CA -0.850 55.517 56.400 -0.056 0.000 0.803 46 E CB 0.355 30.048 29.700 -0.012 0.000 1.090 46 E HN 0.168 nan 8.360 nan 0.000 0.396 47 N N 4.582 123.218 118.700 -0.106 0.000 2.458 47 N HA 0.036 4.776 4.740 0.001 0.000 0.270 47 N C 0.385 175.810 175.510 -0.141 0.000 1.102 47 N CA 0.035 53.004 53.050 -0.135 0.000 0.967 47 N CB 0.762 39.184 38.487 -0.108 0.000 1.078 47 N HN 0.588 nan 8.380 nan 0.000 0.471 48 M N 3.020 122.506 119.600 -0.190 0.000 2.502 48 M HA 0.178 4.658 4.480 0.001 0.000 0.243 48 M C 0.435 176.743 176.300 0.013 0.000 1.130 48 M CA 0.273 55.508 55.300 -0.108 0.000 1.055 48 M CB -0.747 31.706 32.600 -0.245 0.000 1.457 48 M HN 0.574 nan 8.290 nan 0.000 0.488 49 I N -2.625 117.889 120.570 -0.094 0.000 3.002 49 I HA 0.477 4.648 4.170 0.001 0.000 0.310 49 I C -0.721 175.318 176.117 -0.131 0.000 1.087 49 I CA -1.216 59.992 61.300 -0.153 0.000 1.017 49 I CB 1.736 39.536 38.000 -0.334 0.000 1.226 49 I HN -0.210 nan 8.210 nan 0.000 0.443 50 L N 2.690 123.835 121.223 -0.130 0.000 2.426 50 L HA 0.367 4.708 4.340 0.001 0.000 0.271 50 L C -0.067 176.730 176.870 -0.121 0.000 1.169 50 L CA 0.245 54.991 54.840 -0.157 0.000 0.836 50 L CB 1.002 42.920 42.059 -0.235 0.000 1.112 50 L HN 0.735 nan 8.230 nan 0.000 0.465 51 S N 2.686 118.305 115.700 -0.134 0.000 2.569 51 S HA 0.592 5.063 4.470 0.001 0.000 0.280 51 S C -0.338 174.169 174.600 -0.156 0.000 1.111 51 S CA -0.811 57.361 58.200 -0.047 0.000 0.887 51 S CB 2.035 65.223 63.200 -0.020 0.000 1.095 51 S HN 0.341 nan 8.310 nan 0.000 0.476 52 L N 1.899 122.989 121.223 -0.222 0.000 2.479 52 L HA 0.293 4.634 4.340 0.001 0.000 0.248 52 L C 1.481 178.254 176.870 -0.162 0.000 1.205 52 L CA -0.720 53.919 54.840 -0.335 0.000 0.817 52 L CB 0.162 41.819 42.059 -0.670 0.000 1.162 52 L HN 0.631 nan 8.230 nan 0.000 0.486 53 N N -0.074 118.530 118.700 -0.160 0.000 2.149 53 N HA -0.108 4.633 4.740 0.001 0.000 0.188 53 N C 0.327 175.788 175.510 -0.081 0.000 1.019 53 N CA 1.226 54.212 53.050 -0.106 0.000 0.857 53 N CB -0.032 38.397 38.487 -0.098 0.000 0.997 53 N HN 0.699 nan 8.380 nan 0.000 0.426 54 S N -1.910 113.745 115.700 -0.074 0.000 2.570 54 S HA 0.417 4.888 4.470 0.001 0.000 0.270 54 S C -2.462 172.115 174.600 -0.038 0.000 1.149 54 S CA -1.172 56.982 58.200 -0.077 0.000 0.837 54 S CB 2.715 65.861 63.200 -0.091 0.000 1.124 54 S HN -0.247 nan 8.310 nan 0.000 0.465 55 P HA -0.104 nan 4.420 nan 0.000 0.216 55 P C 0.959 178.153 177.300 -0.178 0.000 1.150 55 P CA 1.477 64.394 63.100 -0.305 0.000 0.837 55 P CB -0.059 31.061 31.700 -0.967 0.000 0.786 56 E N -0.060 120.018 120.200 -0.204 0.000 2.171 56 E HA -0.185 4.166 4.350 0.001 0.000 0.197 56 E C 1.797 178.401 176.600 0.007 0.000 0.997 56 E CA 1.215 57.629 56.400 0.023 0.000 0.810 56 E CB -0.821 28.895 29.700 0.027 0.000 0.738 56 E HN 0.320 nan 8.360 nan 0.000 0.467 57 D N -0.558 119.827 120.400 -0.024 0.000 2.218 57 D HA -0.158 4.483 4.640 0.001 0.000 0.204 57 D C 1.456 177.687 176.300 -0.115 0.000 0.976 57 D CA 0.887 54.831 54.000 -0.094 0.000 0.853 57 D CB -0.131 40.566 40.800 -0.171 0.000 0.939 57 D HN 0.329 nan 8.370 nan 0.000 0.481 58 Y N 1.235 121.463 120.300 -0.119 0.000 2.274 58 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 58 Y C 2.522 178.301 175.900 -0.202 0.000 1.145 58 Y CA 1.277 59.328 58.100 -0.082 0.000 1.203 58 Y CB -0.162 38.306 38.460 0.012 0.000 0.984 58 Y HN -0.030 nan 8.280 nan 0.000 0.533 59 S N -1.385 114.127 115.700 -0.313 0.000 2.577 59 S HA 0.109 4.580 4.470 0.001 0.000 0.219 59 S C 1.309 175.776 174.600 -0.222 0.000 0.962 59 S CA -0.330 57.497 58.200 -0.621 0.000 0.921 59 S CB 0.007 62.586 63.200 -1.034 0.000 0.789 59 S HN 0.325 nan 8.310 nan 0.000 0.497 60 K N 1.346 121.671 120.400 -0.124 0.000 2.228 60 K HA 0.082 4.403 4.320 0.001 0.000 0.202 60 K C 0.631 177.203 176.600 -0.046 0.000 1.051 60 K CA 0.952 57.196 56.287 -0.072 0.000 0.960 60 K CB 0.067 32.530 32.500 -0.061 0.000 0.743 60 K HN 0.814 nan 8.250 nan 0.000 0.458 61 E N -0.571 119.603 120.200 -0.043 0.000 2.422 61 E HA 0.209 4.560 4.350 0.001 0.000 0.280 61 E C -1.281 175.291 176.600 -0.046 0.000 1.091 61 E CA -1.025 55.357 56.400 -0.030 0.000 0.849 61 E CB 0.901 30.588 29.700 -0.022 0.000 1.353 61 E HN -0.155 nan 8.360 nan 0.000 0.449 62 R N 1.091 121.534 120.500 -0.096 0.000 2.248 62 R HA 0.240 4.580 4.340 0.001 0.000 0.337 62 R C -0.472 175.650 176.300 -0.296 0.000 1.085 62 R CA 0.041 55.976 56.100 -0.275 0.000 0.934 62 R CB 0.110 30.161 30.300 -0.414 0.000 1.034 62 R HN 0.476 nan 8.270 nan 0.000 0.465 63 N N 3.695 122.275 118.700 -0.200 0.000 2.171 63 N HA 0.063 4.804 4.740 0.001 0.000 0.212 63 N C -0.120 175.530 175.510 0.234 0.000 1.184 63 N CA 0.076 53.169 53.050 0.073 0.000 0.888 63 N CB 0.344 38.891 38.487 0.101 0.000 1.038 63 N HN 0.557 nan 8.380 nan 0.000 0.517 64 F N -0.089 119.856 119.950 -0.008 0.000 2.574 64 F HA -0.324 4.204 4.527 0.002 0.000 0.630 64 F C 0.678 176.465 175.800 -0.022 0.000 0.496 64 F CA 0.400 58.281 58.000 -0.200 0.000 0.836 64 F CB -1.529 37.055 39.000 -0.694 0.000 1.679 64 F HN 0.035 nan 8.300 nan 0.000 0.260 65 L N 0.510 121.980 121.223 0.412 0.000 2.578 65 L HA 0.409 4.749 4.340 0.001 0.000 0.279 65 L C 1.268 178.350 176.870 0.352 0.000 1.227 65 L CA 0.582 55.733 54.840 0.519 0.000 0.900 65 L CB 0.288 42.616 42.059 0.449 0.000 1.144 65 L HN 0.890 nan 8.230 nan 0.000 0.496 66 G N 1.997 110.935 108.800 0.231 0.000 2.245 66 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 66 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 66 G C 0.572 175.513 174.900 0.068 0.000 0.985 66 G CA 0.094 45.234 45.100 0.067 0.000 0.625 66 G HN 1.341 nan 8.290 nan 0.000 0.536 67 G N -0.487 108.393 108.800 0.133 0.000 2.503 67 G HA2 0.496 4.457 3.960 0.001 0.000 0.257 67 G HA3 0.496 4.457 3.960 0.001 0.000 0.257 67 G C 0.109 175.066 174.900 0.095 0.000 1.214 67 G CA 0.653 45.802 45.100 0.083 0.000 0.839 67 G HN 0.537 nan 8.290 nan 0.000 0.559 68 T N 1.440 116.029 114.554 0.058 0.000 2.863 68 T HA 0.302 4.653 4.350 0.001 0.000 0.299 68 T C 0.297 175.110 174.700 0.188 0.000 0.973 68 T CA -0.142 62.039 62.100 0.135 0.000 0.994 68 T CB 0.475 69.377 68.868 0.057 0.000 0.961 68 T HN 0.244 nan 8.240 nan 0.000 0.552 69 V N 3.581 123.597 119.914 0.170 0.000 2.406 69 V HA 0.795 4.916 4.120 0.001 0.000 0.272 69 V C 0.802 176.958 176.094 0.103 0.000 1.043 69 V CA -0.254 62.138 62.300 0.154 0.000 0.915 69 V CB 1.081 33.008 31.823 0.173 0.000 0.988 69 V HN 0.979 nan 8.190 nan 0.000 0.466 70 G N 3.907 112.756 108.800 0.081 0.000 2.600 70 G HA2 0.419 4.380 3.960 0.001 0.000 0.293 70 G HA3 0.419 4.380 3.960 0.001 0.000 0.293 70 G C -0.018 174.850 174.900 -0.053 0.000 1.408 70 G CA -0.775 44.301 45.100 -0.040 0.000 0.782 70 G HN 0.441 nan 8.290 nan 0.000 0.482 71 R N -1.165 119.195 120.500 -0.234 0.000 2.148 71 R HA 0.182 4.523 4.340 0.001 0.000 0.223 71 R C 0.341 176.447 176.300 -0.324 0.000 1.088 71 R CA 0.861 56.789 56.100 -0.287 0.000 0.985 71 R CB -0.008 29.910 30.300 -0.637 0.000 0.880 71 R HN 0.358 nan 8.270 nan 0.000 0.451 72 I N 0.759 121.272 120.570 -0.094 0.000 2.418 72 I HA 0.264 4.435 4.170 0.001 0.000 0.287 72 I C -0.558 175.604 176.117 0.074 0.000 1.008 72 I CA -0.821 60.475 61.300 -0.005 0.000 1.104 72 I CB 1.934 40.042 38.000 0.180 0.000 1.264 72 I HN -0.024 nan 8.210 nan 0.000 0.438 73 A N 4.944 127.792 122.820 0.046 0.000 2.363 73 A HA 0.795 5.116 4.320 0.001 0.000 0.270 73 A C 0.605 178.251 177.584 0.103 0.000 1.121 73 A CA 0.574 52.726 52.037 0.192 0.000 0.800 73 A CB 0.294 19.380 19.000 0.143 0.000 1.052 73 A HN 1.126 nan 8.150 nan 0.000 0.493 74 G N 1.733 110.539 108.800 0.010 0.000 2.660 74 G HA2 -0.111 3.850 3.960 0.001 0.000 0.215 74 G HA3 -0.111 3.850 3.960 0.001 0.000 0.215 74 G C -0.297 174.448 174.900 -0.259 0.000 1.345 74 G CA -0.219 44.734 45.100 -0.246 0.000 0.877 74 G HN 1.001 nan 8.290 nan 0.000 0.549 75 R N -1.367 119.018 120.500 -0.191 0.000 2.500 75 R HA 0.652 4.993 4.340 0.001 0.000 0.277 75 R C -0.438 175.853 176.300 -0.016 0.000 1.026 75 R CA -0.682 55.342 56.100 -0.126 0.000 1.058 75 R CB 1.743 31.965 30.300 -0.130 0.000 1.078 75 R HN 0.457 nan 8.270 nan 0.000 0.509 76 V N 2.395 122.338 119.914 0.048 0.000 2.483 76 V HA 0.263 4.384 4.120 0.001 0.000 0.297 76 V C -0.281 175.844 176.094 0.052 0.000 1.027 76 V CA -0.966 61.376 62.300 0.070 0.000 0.855 76 V CB 1.536 33.427 31.823 0.113 0.000 0.995 76 V HN 0.616 nan 8.190 nan 0.000 0.424 77 R N 4.631 125.149 120.500 0.030 0.000 2.480 77 R HA 0.401 4.742 4.340 0.001 0.000 0.303 77 R C 1.061 177.375 176.300 0.024 0.000 0.985 77 R CA 1.187 57.298 56.100 0.018 0.000 1.051 77 R CB -0.197 30.110 30.300 0.012 0.000 0.935 77 R HN 1.512 nan 8.270 nan 0.000 0.410 78 A N 3.166 125.996 122.820 0.017 0.000 2.945 78 A HA -0.192 4.129 4.320 0.001 0.000 0.263 78 A C 1.441 179.032 177.584 0.011 0.000 1.293 78 A CA 1.482 53.526 52.037 0.011 0.000 0.944 78 A CB -2.286 16.715 19.000 0.001 0.000 1.093 78 A HN 2.046 nan 8.150 nan 0.000 0.786 79 G N -2.056 106.764 108.800 0.034 0.000 2.233 79 G HA2 -0.274 3.687 3.960 0.001 0.000 0.270 79 G HA3 -0.274 3.687 3.960 0.001 0.000 0.270 79 G C -0.078 174.802 174.900 -0.034 0.000 1.011 79 G CA 1.195 46.297 45.100 0.004 0.000 0.762 79 G HN 1.345 nan 8.290 nan 0.000 0.511 80 Q N -1.632 118.180 119.800 0.020 0.000 2.316 80 Q HA 0.527 4.868 4.340 0.001 0.000 0.264 80 Q C -0.808 175.293 176.000 0.169 0.000 0.987 80 Q CA -0.980 54.855 55.803 0.053 0.000 0.852 80 Q CB 1.733 30.481 28.738 0.017 0.000 1.287 80 Q HN 0.340 nan 8.270 nan 0.000 0.448 81 W N 4.583 125.884 121.300 0.001 0.000 2.424 81 W HA 0.383 5.044 4.660 0.001 0.000 0.318 81 W C -1.311 175.264 176.519 0.094 0.000 1.016 81 W CA -1.192 56.184 57.345 0.052 0.000 1.268 81 W CB 0.784 30.285 29.460 0.068 0.000 1.297 81 W HN 0.370 nan 8.180 nan 0.000 0.428 82 K N 5.841 126.240 120.400 -0.001 0.000 2.211 82 K HA 0.359 4.680 4.320 0.001 0.000 0.275 82 K C -1.122 175.335 176.600 -0.240 0.000 1.024 82 K CA -0.500 55.665 56.287 -0.203 0.000 0.887 82 K CB 0.462 32.913 32.500 -0.080 0.000 1.084 82 K HN 0.704 nan 8.250 nan 0.000 0.463 83 H N 2.171 120.943 119.070 -0.496 0.000 2.823 83 H HA 0.499 5.056 4.556 0.001 0.000 0.332 83 H C 0.483 175.679 175.328 -0.220 0.000 0.980 83 H CA -0.392 55.462 56.048 -0.323 0.000 1.286 83 H CB 1.636 31.137 29.762 -0.434 0.000 1.541 83 H HN 0.855 nan 8.280 nan 0.000 0.521 84 G N 3.159 111.895 108.800 -0.106 0.000 2.583 84 G HA2 -0.427 3.534 3.960 0.001 0.000 0.292 84 G HA3 -0.427 3.534 3.960 0.001 0.000 0.292 84 G C 0.421 175.212 174.900 -0.182 0.000 1.203 84 G CA 0.473 45.502 45.100 -0.119 0.000 0.987 84 G HN 0.677 nan 8.290 nan 0.000 0.554 85 N N 2.544 121.126 118.700 -0.197 0.000 2.276 85 N HA 0.200 4.941 4.740 0.001 0.000 0.212 85 N C -0.182 175.174 175.510 -0.257 0.000 1.127 85 N CA 0.603 53.543 53.050 -0.184 0.000 0.834 85 N CB 0.483 38.895 38.487 -0.125 0.000 1.014 85 N HN 0.552 nan 8.380 nan 0.000 0.491 86 E N 0.611 120.546 120.200 -0.442 0.000 2.183 86 E HA 0.449 4.800 4.350 0.001 0.000 0.271 86 E C -0.009 176.248 176.600 -0.573 0.000 0.919 86 E CA -0.463 55.615 56.400 -0.536 0.000 0.781 86 E CB 2.205 31.439 29.700 -0.777 0.000 1.140 86 E HN 0.054 nan 8.360 nan 0.000 0.402 87 I N 1.669 122.036 120.570 -0.339 0.000 2.465 87 I HA 0.223 4.394 4.170 0.001 0.000 0.291 87 I C -0.451 175.599 176.117 -0.112 0.000 1.014 87 I CA -0.854 60.305 61.300 -0.234 0.000 1.093 87 I CB 1.692 39.607 38.000 -0.141 0.000 1.267 87 I HN 0.409 nan 8.210 nan 0.000 0.431 88 H N 4.329 123.324 119.070 -0.125 0.000 2.457 88 H HA 0.439 4.996 4.556 0.001 0.000 0.335 88 H C -0.779 174.554 175.328 0.008 0.000 1.115 88 H CA -0.484 55.558 56.048 -0.009 0.000 1.219 88 H CB 1.576 31.422 29.762 0.140 0.000 1.471 88 H HN 0.463 nan 8.280 nan 0.000 0.491 89 Q N 4.349 123.787 119.800 -0.603 0.000 2.347 89 Q HA 0.368 4.709 4.340 0.001 0.000 0.262 89 Q C -1.508 174.224 176.000 -0.447 0.000 0.980 89 Q CA -0.499 55.076 55.803 -0.381 0.000 0.867 89 Q CB 0.546 29.120 28.738 -0.272 0.000 1.242 89 Q HN 0.669 nan 8.270 nan 0.000 0.453 90 L N 5.400 126.438 121.223 -0.308 0.000 2.416 90 L HA 0.626 4.967 4.340 0.001 0.000 0.262 90 L C -1.956 174.805 176.870 -0.182 0.000 1.093 90 L CA -2.502 52.105 54.840 -0.388 0.000 0.801 90 L CB 1.104 42.687 42.059 -0.793 0.000 1.191 90 L HN 0.604 nan 8.230 nan 0.000 0.459 91 P HA 0.080 nan 4.420 nan 0.000 0.271 91 P C -0.725 176.698 177.300 0.204 0.000 1.216 91 P CA -0.003 63.164 63.100 0.112 0.000 0.771 91 P CB 0.354 32.160 31.700 0.177 0.000 0.864 92 L N 3.823 125.108 121.223 0.102 0.000 2.387 92 L HA 0.168 4.509 4.340 0.001 0.000 0.267 92 L C 1.336 178.245 176.870 0.066 0.000 1.197 92 L CA -0.127 54.763 54.840 0.084 0.000 1.070 92 L CB -0.503 41.580 42.059 0.039 0.000 1.349 92 L HN 0.435 nan 8.230 nan 0.000 0.422 93 N N -0.330 118.411 118.700 0.067 0.000 2.270 93 N HA -0.047 4.694 4.740 0.001 0.000 0.198 93 N C 0.022 175.528 175.510 -0.005 0.000 1.117 93 N CA -0.085 52.983 53.050 0.029 0.000 0.845 93 N CB 0.383 38.888 38.487 0.030 0.000 0.980 93 N HN 0.343 nan 8.380 nan 0.000 0.486 94 D N -0.032 120.359 120.400 -0.016 0.000 2.739 94 D HA 0.377 5.018 4.640 0.001 0.000 0.335 94 D C 0.998 177.285 176.300 -0.022 0.000 1.216 94 D CA 0.306 54.283 54.000 -0.039 0.000 0.808 94 D CB 0.050 40.799 40.800 -0.085 0.000 1.121 94 D HN 0.303 nan 8.370 nan 0.000 0.499 95 G N 1.859 110.653 108.800 -0.008 0.000 2.620 95 G HA2 -0.386 3.575 3.960 0.001 0.000 0.315 95 G HA3 -0.386 3.575 3.960 0.001 0.000 0.315 95 G C 0.858 175.758 174.900 0.001 0.000 1.179 95 G CA 0.475 45.572 45.100 -0.004 0.000 0.971 95 G HN 0.430 nan 8.290 nan 0.000 0.544 96 D N 2.354 122.752 120.400 -0.002 0.000 2.355 96 D HA 0.139 4.780 4.640 0.001 0.000 0.218 96 D C 1.059 177.364 176.300 0.008 0.000 1.004 96 D CA 0.552 54.552 54.000 0.001 0.000 0.880 96 D CB -0.026 40.773 40.800 -0.003 0.000 0.911 96 D HN 0.355 nan 8.370 nan 0.000 0.528 97 N N -0.521 118.184 118.700 0.009 0.000 2.653 97 N HA 0.191 4.931 4.740 0.001 0.000 0.294 97 N C -0.682 174.865 175.510 0.061 0.000 1.305 97 N CA -0.540 52.525 53.050 0.025 0.000 0.827 97 N CB 1.257 39.742 38.487 -0.003 0.000 1.415 97 N HN 0.022 nan 8.380 nan 0.000 0.546 98 H N -0.303 118.751 119.070 -0.027 0.000 2.529 98 H HA 0.707 5.264 4.556 0.001 0.000 0.348 98 H C -1.087 174.218 175.328 -0.038 0.000 1.152 98 H CA -0.527 55.514 56.048 -0.012 0.000 1.202 98 H CB 1.066 30.827 29.762 -0.002 0.000 1.562 98 H HN 0.462 nan 8.280 nan 0.000 0.515 99 I N 3.494 123.712 120.570 -0.587 0.000 2.722 99 I HA 0.186 4.357 4.170 0.001 0.000 0.295 99 I C -0.708 175.167 176.117 -0.404 0.000 1.161 99 I CA -0.630 60.379 61.300 -0.485 0.000 1.032 99 I CB 1.080 38.819 38.000 -0.434 0.000 1.244 99 I HN 0.962 nan 8.210 nan 0.000 0.421 100 H N 4.549 123.539 119.070 -0.135 0.000 2.820 100 H HA -0.170 4.387 4.556 0.001 0.000 0.295 100 H C 1.069 176.422 175.328 0.042 0.000 1.187 100 H CA 1.138 57.193 56.048 0.010 0.000 1.144 100 H CB -1.632 28.214 29.762 0.140 0.000 1.354 100 H HN 1.121 nan 8.280 nan 0.000 0.395 101 G N -1.842 107.064 108.800 0.176 0.000 2.155 101 G HA2 -0.046 3.915 3.960 0.001 0.000 0.257 101 G HA3 -0.046 3.915 3.960 0.001 0.000 0.257 101 G C 1.484 176.599 174.900 0.359 0.000 0.983 101 G CA 1.214 46.518 45.100 0.341 0.000 0.676 101 G HN 1.712 nan 8.290 nan 0.000 0.528 102 G N -0.189 108.719 108.800 0.180 0.000 2.543 102 G HA2 -0.261 3.700 3.960 0.001 0.000 0.286 102 G HA3 -0.261 3.700 3.960 0.001 0.000 0.286 102 G C 0.411 175.406 174.900 0.159 0.000 1.153 102 G CA 0.249 45.470 45.100 0.201 0.000 0.968 102 G HN 1.343 nan 8.290 nan 0.000 0.544 103 I N 3.628 124.299 120.570 0.168 0.000 2.243 103 I HA 0.444 4.615 4.170 0.001 0.000 0.297 103 I C 1.534 177.776 176.117 0.210 0.000 1.161 103 I CA 0.287 61.671 61.300 0.139 0.000 1.298 103 I CB -0.176 37.890 38.000 0.111 0.000 1.475 103 I HN 0.667 nan 8.210 nan 0.000 0.561 104 G N 2.665 111.565 108.800 0.166 0.000 2.588 104 G HA2 0.177 4.138 3.960 0.001 0.000 0.281 104 G HA3 0.177 4.138 3.960 0.001 0.000 0.281 104 G C 1.174 176.219 174.900 0.242 0.000 1.236 104 G CA 0.038 45.235 45.100 0.162 0.000 0.969 104 G HN 0.573 nan 8.290 nan 0.000 0.504 105 T N -1.907 112.747 114.554 0.166 0.000 3.007 105 T HA -0.124 4.226 4.350 0.001 0.000 0.270 105 T C 1.532 176.454 174.700 0.371 0.000 1.107 105 T CA 1.615 63.853 62.100 0.231 0.000 1.118 105 T CB -0.172 68.821 68.868 0.209 0.000 0.889 105 T HN 0.599 nan 8.240 nan 0.000 0.506 106 D N 1.227 121.740 120.400 0.188 0.000 2.378 106 D HA -0.070 4.571 4.640 0.001 0.000 0.222 106 D C 1.567 177.744 176.300 -0.206 0.000 0.980 106 D CA 0.510 54.521 54.000 0.017 0.000 0.907 106 D CB -0.288 40.502 40.800 -0.017 0.000 0.899 106 D HN 0.464 nan 8.370 nan 0.000 0.527 107 M N -0.466 119.079 119.600 -0.091 0.000 2.333 107 M HA 0.144 4.625 4.480 0.001 0.000 0.257 107 M C -0.293 175.865 176.300 -0.238 0.000 1.078 107 M CA -0.173 55.021 55.300 -0.176 0.000 1.005 107 M CB 0.352 32.913 32.600 -0.064 0.000 1.444 107 M HN -0.115 nan 8.290 nan 0.000 0.496 108 H N -0.537 118.469 119.070 -0.106 0.000 2.502 108 H HA 0.390 4.947 4.556 0.002 0.000 0.338 108 H C -0.504 174.882 175.328 0.096 0.000 1.155 108 H CA -0.437 55.612 56.048 0.003 0.000 1.237 108 H CB 1.304 31.032 29.762 -0.057 0.000 1.534 108 H HN -0.196 nan 8.280 nan 0.000 0.523 109 V N 2.934 123.011 119.914 0.272 0.000 2.408 109 V HA 0.043 4.164 4.120 0.001 0.000 0.267 109 V C -0.532 175.770 176.094 0.347 0.000 1.047 109 V CA -0.581 61.914 62.300 0.325 0.000 0.937 109 V CB -0.383 31.593 31.823 0.255 0.000 0.999 109 V HN 0.582 nan 8.190 nan 0.000 0.472 110 W N 2.283 123.654 121.300 0.117 0.000 2.375 110 W HA 0.446 5.107 4.660 0.001 0.000 0.336 110 W C 0.522 177.146 176.519 0.174 0.000 1.160 110 W CA -0.804 56.621 57.345 0.133 0.000 1.266 110 W CB 0.298 29.837 29.460 0.132 0.000 1.195 110 W HN 0.471 nan 8.180 nan 0.000 0.599 111 D N 1.036 121.651 120.400 0.360 0.000 2.354 111 D HA 0.405 5.045 4.640 0.001 0.000 0.247 111 D C -0.623 175.895 176.300 0.363 0.000 1.138 111 D CA 0.164 54.317 54.000 0.256 0.000 0.958 111 D CB 1.048 41.909 40.800 0.103 0.000 1.144 111 D HN 0.231 nan 8.370 nan 0.000 0.458 112 F N -1.584 118.407 119.950 0.068 0.000 2.686 112 F HA 0.607 5.135 4.527 0.001 0.000 0.311 112 F C -1.158 174.646 175.800 0.007 0.000 1.128 112 F CA -1.256 56.777 58.000 0.055 0.000 0.946 112 F CB 1.821 40.825 39.000 0.007 0.000 1.336 112 F HN 0.158 nan 8.300 nan 0.000 0.457 113 R N 2.794 123.382 120.500 0.147 0.000 2.549 113 R HA 0.447 4.788 4.340 0.001 0.000 0.291 113 R C -3.340 173.094 176.300 0.224 0.000 1.164 113 R CA -1.723 54.411 56.100 0.056 0.000 0.973 113 R CB 2.443 32.757 30.300 0.023 0.000 1.210 113 R HN 0.559 nan 8.270 nan 0.000 0.422 114 P HA 0.248 nan 4.420 nan 0.000 0.281 114 P C -1.198 176.221 177.300 0.198 0.000 1.249 114 P CA -0.193 63.072 63.100 0.275 0.000 0.810 114 P CB 1.768 33.681 31.700 0.356 0.000 1.008 115 S N 0.367 116.173 115.700 0.177 0.000 2.588 115 S HA 0.770 5.241 4.470 0.001 0.000 0.269 115 S C -0.694 173.991 174.600 0.141 0.000 1.157 115 S CA -0.647 57.639 58.200 0.142 0.000 0.824 115 S CB 0.695 63.967 63.200 0.120 0.000 1.126 115 S HN 0.898 nan 8.310 nan 0.000 0.464 116 C N -0.397 118.976 119.300 0.122 0.000 3.318 116 C HA 0.988 5.449 4.460 0.001 0.000 0.322 116 C C -1.374 173.680 174.990 0.107 0.000 1.398 116 C CA -0.221 58.873 59.018 0.125 0.000 1.339 116 C CB 0.594 28.402 27.740 0.114 0.000 1.668 116 C HN 1.281 nan 8.230 nan 0.000 0.462 117 D N -0.609 119.858 120.400 0.111 0.000 3.009 117 D HA 0.448 5.089 4.640 0.001 0.000 0.318 117 D C 0.812 177.146 176.300 0.057 0.000 1.273 117 D CA 0.294 54.345 54.000 0.085 0.000 1.001 117 D CB 0.450 41.309 40.800 0.099 0.000 1.411 117 D HN 0.815 nan 8.370 nan 0.000 0.577 118 S N -1.441 114.281 115.700 0.036 0.000 2.507 118 S HA -0.055 4.416 4.470 0.001 0.000 0.235 118 S C 0.851 175.430 174.600 -0.036 0.000 0.988 118 S CA 0.942 59.146 58.200 0.007 0.000 0.944 118 S CB -0.482 62.722 63.200 0.007 0.000 0.762 118 S HN 0.520 nan 8.310 nan 0.000 0.526 119 E N -0.538 119.615 120.200 -0.077 0.000 2.421 119 E HA 0.229 4.580 4.350 0.001 0.000 0.209 119 E C -0.453 175.845 176.600 -0.503 0.000 0.871 119 E CA 0.095 56.320 56.400 -0.292 0.000 1.064 119 E CB 0.500 29.977 29.700 -0.373 0.000 1.075 119 E HN 0.651 nan 8.360 nan 0.000 0.513 120 H N -0.689 118.414 119.070 0.056 0.000 2.895 120 H HA 0.628 5.184 4.556 0.001 0.000 0.373 120 H C -1.210 174.169 175.328 0.085 0.000 1.174 120 H CA -0.833 55.260 56.048 0.074 0.000 1.144 120 H CB 2.030 31.838 29.762 0.077 0.000 1.793 120 H HN 0.044 nan 8.280 nan 0.000 0.551 121 A N 2.371 125.332 122.820 0.234 0.000 2.343 121 A HA 0.740 5.060 4.320 0.001 0.000 0.316 121 A C -0.467 177.240 177.584 0.206 0.000 1.104 121 A CA -0.794 51.354 52.037 0.186 0.000 0.768 121 A CB 0.794 19.879 19.000 0.143 0.000 1.213 121 A HN 0.838 nan 8.150 nan 0.000 0.456 122 R N 0.308 120.925 120.500 0.194 0.000 2.799 122 R HA 0.834 5.175 4.340 0.001 0.000 0.270 122 R C -2.164 174.263 176.300 0.211 0.000 1.010 122 R CA -0.745 55.477 56.100 0.204 0.000 0.916 122 R CB 1.849 32.255 30.300 0.176 0.000 1.228 122 R HN 0.763 nan 8.270 nan 0.000 0.469 123 V N 1.379 121.436 119.914 0.238 0.000 2.577 123 V HA 0.393 4.514 4.120 0.001 0.000 0.303 123 V C -1.436 174.818 176.094 0.267 0.000 1.042 123 V CA -0.640 61.813 62.300 0.256 0.000 0.872 123 V CB 2.026 33.987 31.823 0.231 0.000 0.998 123 V HN 0.847 nan 8.190 nan 0.000 0.423 124 D N 6.002 126.568 120.400 0.277 0.000 2.193 124 D HA 0.577 5.217 4.640 0.001 0.000 0.244 124 D C -0.835 175.677 176.300 0.353 0.000 1.064 124 D CA 0.026 54.221 54.000 0.324 0.000 0.845 124 D CB 2.156 43.161 40.800 0.342 0.000 1.148 124 D HN 0.364 nan 8.370 nan 0.000 0.464 125 L N 1.338 122.796 121.223 0.391 0.000 2.370 125 L HA 0.494 4.835 4.340 0.001 0.000 0.266 125 L C 0.420 177.676 176.870 0.643 0.000 1.002 125 L CA -0.593 54.531 54.840 0.473 0.000 0.818 125 L CB 2.188 44.458 42.059 0.353 0.000 1.325 125 L HN 0.341 nan 8.230 nan 0.000 0.418 126 T N 0.023 114.926 114.554 0.582 0.000 2.903 126 T HA 0.853 5.203 4.350 0.001 0.000 0.299 126 T C -1.239 173.526 174.700 0.108 0.000 1.093 126 T CA -0.747 61.578 62.100 0.376 0.000 1.002 126 T CB 1.932 70.912 68.868 0.186 0.000 1.127 126 T HN 0.443 nan 8.240 nan 0.000 0.488 127 L N 1.849 122.907 121.223 -0.276 0.000 2.482 127 L HA 0.788 5.129 4.340 0.001 0.000 0.263 127 L C -1.935 174.753 176.870 -0.303 0.000 0.957 127 L CA -0.969 53.542 54.840 -0.548 0.000 0.836 127 L CB 2.046 43.203 42.059 -1.503 0.000 1.324 127 L HN 0.858 nan 8.230 nan 0.000 0.406 128 F N 3.752 123.516 119.950 -0.311 0.000 2.404 128 F HA 0.576 5.103 4.527 0.001 0.000 0.354 128 F C -0.650 174.990 175.800 -0.267 0.000 1.122 128 F CA -0.251 57.606 58.000 -0.238 0.000 1.080 128 F CB 1.039 39.950 39.000 -0.147 0.000 1.131 128 F HN 0.605 nan 8.300 nan 0.000 0.471 129 D N 8.625 128.430 120.400 -0.993 0.000 2.425 129 D HA 0.399 5.040 4.640 0.001 0.000 0.240 129 D C -2.716 172.958 176.300 -1.043 0.000 1.080 129 D CA -2.200 51.296 54.000 -0.840 0.000 0.836 129 D CB 1.807 42.242 40.800 -0.608 0.000 1.125 129 D HN 0.171 nan 8.370 nan 0.000 0.525 130 P HA 0.120 nan 4.420 nan 0.000 0.274 130 P C -0.299 176.850 177.300 -0.253 0.000 1.231 130 P CA -0.452 62.366 63.100 -0.471 0.000 0.790 130 P CB 0.668 32.323 31.700 -0.076 0.000 0.951 131 D N 1.206 121.519 120.400 -0.145 0.000 2.586 131 D HA 0.105 4.746 4.640 0.001 0.000 0.234 131 D C 1.539 177.829 176.300 -0.017 0.000 1.132 131 D CA 2.291 56.252 54.000 -0.066 0.000 0.860 131 D CB -0.503 40.285 40.800 -0.019 0.000 1.159 131 D HN 0.711 nan 8.370 nan 0.000 0.490 132 G N 3.106 111.914 108.800 0.014 0.000 2.195 132 G HA2 -0.328 3.633 3.960 0.001 0.000 0.246 132 G HA3 -0.328 3.633 3.960 0.001 0.000 0.246 132 G C 0.520 175.467 174.900 0.078 0.000 0.984 132 G CA 0.121 45.257 45.100 0.060 0.000 0.633 132 G HN 0.783 nan 8.290 nan 0.000 0.525 133 N N 1.667 120.393 118.700 0.043 0.000 2.483 133 N HA 0.267 5.007 4.740 0.001 0.000 0.264 133 N C 1.146 176.751 175.510 0.159 0.000 1.197 133 N CA 0.783 53.869 53.050 0.059 0.000 0.927 133 N CB -0.114 38.356 38.487 -0.027 0.000 1.065 133 N HN 0.312 nan 8.380 nan 0.000 0.461 134 N N 2.490 121.299 118.700 0.183 0.000 2.693 134 N HA -0.226 4.515 4.740 0.001 0.000 0.249 134 N C -0.978 174.693 175.510 0.268 0.000 1.119 134 N CA 1.151 54.363 53.050 0.271 0.000 0.717 134 N CB -0.789 37.929 38.487 0.387 0.000 1.071 134 N HN 0.739 nan 8.380 nan 0.000 0.555 135 D N -2.564 117.947 120.400 0.185 0.000 3.012 135 D HA -0.238 4.403 4.640 0.001 0.000 0.222 135 D C -0.332 176.083 176.300 0.191 0.000 1.167 135 D CA 1.031 55.126 54.000 0.160 0.000 0.854 135 D CB -1.704 39.134 40.800 0.064 0.000 1.107 135 D HN 0.582 nan 8.370 nan 0.000 0.421 136 Y N 0.167 120.512 120.300 0.076 0.000 2.308 136 Y HA 0.384 4.935 4.550 0.001 0.000 0.329 136 Y C -1.597 174.260 175.900 -0.072 0.000 1.111 136 Y CA -1.870 56.230 58.100 -0.001 0.000 1.179 136 Y CB 1.145 39.578 38.460 -0.044 0.000 1.201 136 Y HN -0.169 nan 8.280 nan 0.000 0.483 137 P HA 0.312 nan 4.420 nan 0.000 0.278 137 P C -0.325 176.937 177.300 -0.063 0.000 1.238 137 P CA -0.049 63.013 63.100 -0.062 0.000 0.794 137 P CB 1.288 32.917 31.700 -0.117 0.000 0.955 138 G N 1.887 110.638 108.800 -0.081 0.000 3.067 138 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 138 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 138 G C -0.796 174.008 174.900 -0.160 0.000 1.119 138 G CA -0.948 44.077 45.100 -0.124 0.000 0.790 138 G HN 0.577 nan 8.290 nan 0.000 0.605 139 N N -0.069 118.552 118.700 -0.131 0.000 2.483 139 N HA 0.357 5.098 4.740 0.001 0.000 0.264 139 N C -0.116 175.247 175.510 -0.245 0.000 1.197 139 N CA 0.151 53.085 53.050 -0.194 0.000 0.927 139 N CB 1.729 40.262 38.487 0.077 0.000 1.065 139 N HN 0.664 nan 8.380 nan 0.000 0.461 140 L N 1.800 122.761 121.223 -0.437 0.000 2.385 140 L HA 0.395 4.736 4.340 0.001 0.000 0.273 140 L C -0.366 176.306 176.870 -0.329 0.000 0.990 140 L CA -0.548 54.057 54.840 -0.392 0.000 0.821 140 L CB 1.389 43.154 42.059 -0.489 0.000 1.279 140 L HN 0.380 nan 8.230 nan 0.000 0.412 141 K N 4.654 124.949 120.400 -0.175 0.000 2.274 141 K HA 0.676 4.997 4.320 0.001 0.000 0.262 141 K C -1.715 174.814 176.600 -0.117 0.000 0.961 141 K CA -0.588 55.652 56.287 -0.078 0.000 0.833 141 K CB 1.032 33.561 32.500 0.048 0.000 1.102 141 K HN 0.575 nan 8.250 nan 0.000 0.436 142 L N 3.753 124.899 121.223 -0.129 0.000 2.334 142 L HA 0.419 4.760 4.340 0.001 0.000 0.276 142 L C -0.285 176.709 176.870 0.207 0.000 1.014 142 L CA -0.600 54.233 54.840 -0.012 0.000 0.815 142 L CB 1.583 43.570 42.059 -0.119 0.000 1.268 142 L HN 0.631 nan 8.230 nan 0.000 0.428 143 H N 2.376 121.569 119.070 0.205 0.000 2.744 143 H HA 0.792 5.349 4.556 0.001 0.000 0.339 143 H C -1.599 173.856 175.328 0.213 0.000 1.004 143 H CA -0.822 55.365 56.048 0.233 0.000 1.257 143 H CB 1.697 31.530 29.762 0.117 0.000 1.552 143 H HN 0.774 nan 8.280 nan 0.000 0.522 144 A N 5.465 128.310 122.820 0.043 0.000 2.337 144 A HA 0.576 4.897 4.320 0.001 0.000 0.329 144 A C -0.677 176.657 177.584 -0.418 0.000 1.146 144 A CA -0.872 50.959 52.037 -0.343 0.000 0.800 144 A CB 1.365 20.172 19.000 -0.322 0.000 1.220 144 A HN 0.833 nan 8.150 nan 0.000 0.472 145 R N 1.624 121.785 120.500 -0.564 0.000 2.575 145 R HA 0.559 4.900 4.340 0.001 0.000 0.293 145 R C -2.134 174.000 176.300 -0.276 0.000 0.983 145 R CA -0.423 55.520 56.100 -0.261 0.000 0.887 145 R CB 1.192 31.377 30.300 -0.192 0.000 1.184 145 R HN 0.710 nan 8.270 nan 0.000 0.445 146 Y N 1.827 122.181 120.300 0.090 0.000 2.335 146 Y HA 0.317 4.868 4.550 0.001 0.000 0.338 146 Y C -0.181 175.822 175.900 0.172 0.000 0.977 146 Y CA -0.455 57.757 58.100 0.186 0.000 1.114 146 Y CB 1.944 40.526 38.460 0.202 0.000 1.182 146 Y HN 0.548 nan 8.280 nan 0.000 0.463 147 E N 3.855 124.256 120.200 0.336 0.000 2.260 147 E HA 0.456 4.807 4.350 0.001 0.000 0.266 147 E C -2.145 174.646 176.600 0.320 0.000 0.887 147 E CA -0.959 55.606 56.400 0.275 0.000 0.777 147 E CB 1.428 31.232 29.700 0.173 0.000 1.205 147 E HN 0.578 nan 8.360 nan 0.000 0.414 148 L N 4.583 125.986 121.223 0.300 0.000 2.307 148 L HA 0.503 4.844 4.340 0.001 0.000 0.284 148 L C -1.037 175.993 176.870 0.267 0.000 1.023 148 L CA -0.111 54.894 54.840 0.275 0.000 0.810 148 L CB 1.251 43.437 42.059 0.212 0.000 1.231 148 L HN 0.656 nan 8.230 nan 0.000 0.423 149 D N 1.623 122.157 120.400 0.224 0.000 2.621 149 D HA 0.303 4.944 4.640 0.001 0.000 0.255 149 D C 0.008 176.349 176.300 0.068 0.000 1.122 149 D CA -0.546 53.516 54.000 0.103 0.000 1.096 149 D CB 0.467 41.307 40.800 0.066 0.000 1.282 149 D HN 0.350 nan 8.370 nan 0.000 0.619 150 N N -0.531 118.175 118.700 0.010 0.000 2.521 150 N HA -0.025 4.715 4.740 0.001 0.000 0.188 150 N C 0.051 175.588 175.510 0.045 0.000 1.146 150 N CA 0.279 53.344 53.050 0.026 0.000 0.893 150 N CB 0.162 38.649 38.487 0.000 0.000 0.975 150 N HN 0.403 nan 8.380 nan 0.000 0.451 151 E N 0.435 120.671 120.200 0.061 0.000 2.465 151 E HA 0.105 4.456 4.350 0.001 0.000 0.195 151 E C -0.180 176.491 176.600 0.119 0.000 1.028 151 E CA -0.194 56.251 56.400 0.076 0.000 0.899 151 E CB -0.024 29.714 29.700 0.063 0.000 1.032 151 E HN 0.102 nan 8.360 nan 0.000 0.468 152 N N 1.373 120.158 118.700 0.142 0.000 2.725 152 N HA -0.222 4.519 4.740 0.001 0.000 0.249 152 N C -0.448 175.238 175.510 0.293 0.000 1.103 152 N CA 0.763 53.938 53.050 0.207 0.000 0.707 152 N CB -1.914 36.697 38.487 0.206 0.000 1.043 152 N HN 0.296 nan 8.380 nan 0.000 0.553 153 N N 0.345 119.191 118.700 0.243 0.000 2.426 153 N HA 0.473 5.214 4.740 0.001 0.000 0.275 153 N C -0.868 174.844 175.510 0.337 0.000 1.019 153 N CA -0.663 52.547 53.050 0.266 0.000 0.941 153 N CB 0.668 39.261 38.487 0.176 0.000 1.123 153 N HN 0.201 nan 8.380 nan 0.000 0.486 154 L N 3.819 125.315 121.223 0.454 0.000 2.280 154 L HA 0.394 4.735 4.340 0.001 0.000 0.287 154 L C -1.004 176.132 176.870 0.444 0.000 1.023 154 L CA -0.678 54.476 54.840 0.523 0.000 0.819 154 L CB 0.418 42.910 42.059 0.721 0.000 1.212 154 L HN 0.716 nan 8.230 nan 0.000 0.420 155 H N 3.908 123.107 119.070 0.215 0.000 2.489 155 H HA 0.391 4.947 4.556 0.001 0.000 0.322 155 H C -1.804 173.548 175.328 0.042 0.000 1.091 155 H CA -0.135 55.932 56.048 0.032 0.000 1.291 155 H CB 0.899 30.662 29.762 0.002 0.000 1.436 155 H HN 0.612 nan 8.280 nan 0.000 0.480 156 Y N 5.893 125.717 120.300 -0.795 0.000 2.341 156 Y HA 0.420 4.971 4.550 0.001 0.000 0.338 156 Y C -1.909 173.467 175.900 -0.873 0.000 0.965 156 Y CA -1.284 56.366 58.100 -0.750 0.000 1.108 156 Y CB 0.863 38.913 38.460 -0.683 0.000 1.180 156 Y HN 0.680 nan 8.280 nan 0.000 0.458 157 L N 7.740 128.320 121.223 -1.072 0.000 2.356 157 L HA 0.689 5.029 4.340 0.001 0.000 0.277 157 L C -2.301 174.037 176.870 -0.887 0.000 0.996 157 L CA -0.808 53.558 54.840 -0.789 0.000 0.822 157 L CB 1.623 43.437 42.059 -0.408 0.000 1.256 157 L HN 0.681 nan 8.230 nan 0.000 0.413 158 L N 4.489 125.360 121.223 -0.587 0.000 2.404 158 L HA 0.612 4.952 4.340 0.001 0.000 0.272 158 L C -1.006 175.918 176.870 0.091 0.000 0.980 158 L CA 0.098 54.766 54.840 -0.287 0.000 0.836 158 L CB 1.702 43.674 42.059 -0.145 0.000 1.238 158 L HN 0.748 nan 8.230 nan 0.000 0.408 159 E N 3.403 123.685 120.200 0.136 0.000 2.256 159 E HA 0.915 5.266 4.350 0.001 0.000 0.267 159 E C -1.263 175.512 176.600 0.292 0.000 0.892 159 E CA -1.029 55.533 56.400 0.270 0.000 0.775 159 E CB 2.271 32.083 29.700 0.186 0.000 1.207 159 E HN 0.737 nan 8.360 nan 0.000 0.420 160 A N 1.047 124.024 122.820 0.261 0.000 2.606 160 A HA 0.706 5.027 4.320 0.001 0.000 0.293 160 A C -1.367 176.171 177.584 -0.076 0.000 1.082 160 A CA -0.735 51.276 52.037 -0.042 0.000 0.685 160 A CB 1.459 20.147 19.000 -0.520 0.000 1.284 160 A HN 0.426 nan 8.150 nan 0.000 0.408 161 V N -1.464 118.357 119.914 -0.154 0.000 2.888 161 V HA 0.916 5.037 4.120 0.001 0.000 0.309 161 V C -0.271 175.706 176.094 -0.195 0.000 1.114 161 V CA -0.343 61.888 62.300 -0.114 0.000 0.940 161 V CB 1.250 33.084 31.823 0.018 0.000 1.021 161 V HN 1.434 nan 8.190 nan 0.000 0.426 162 S N 1.049 116.615 115.700 -0.223 0.000 2.537 162 S HA 0.550 5.021 4.470 0.001 0.000 0.301 162 S C 0.268 174.680 174.600 -0.315 0.000 1.092 162 S CA 0.087 58.131 58.200 -0.260 0.000 1.048 162 S CB 1.791 64.814 63.200 -0.295 0.000 1.053 162 S HN 1.133 nan 8.310 nan 0.000 0.501 163 D N 2.458 122.696 120.400 -0.270 0.000 2.328 163 D HA 0.220 4.861 4.640 0.001 0.000 0.221 163 D C -0.004 176.036 176.300 -0.434 0.000 1.072 163 D CA 0.278 54.023 54.000 -0.424 0.000 0.850 163 D CB 0.024 40.814 40.800 -0.017 0.000 0.922 163 D HN 0.319 nan 8.370 nan 0.000 0.516 164 K N -0.109 120.095 120.400 -0.326 0.000 2.508 164 K HA 0.317 4.637 4.320 0.001 0.000 0.260 164 K C -1.129 175.357 176.600 -0.190 0.000 0.949 164 K CA -1.330 54.824 56.287 -0.222 0.000 0.834 164 K CB 2.564 34.988 32.500 -0.126 0.000 1.365 164 K HN -0.054 nan 8.250 nan 0.000 0.437 165 L N 1.763 122.912 121.223 -0.123 0.000 2.640 165 L HA 0.014 4.355 4.340 0.001 0.000 0.280 165 L C -0.083 176.793 176.870 0.009 0.000 1.229 165 L CA 1.742 56.553 54.840 -0.048 0.000 0.919 165 L CB 0.149 42.196 42.059 -0.021 0.000 1.168 165 L HN 0.726 nan 8.230 nan 0.000 0.496 166 T N 4.845 119.342 114.554 -0.096 0.000 2.711 166 T HA 0.638 4.989 4.350 0.001 0.000 0.302 166 T C -1.265 173.090 174.700 -0.575 0.000 1.373 166 T CA -0.308 61.613 62.100 -0.298 0.000 1.000 166 T CB 0.680 69.438 68.868 -0.184 0.000 1.483 166 T HN 0.588 nan 8.240 nan 0.000 0.499 167 I N 0.358 120.566 120.570 -0.603 0.000 2.509 167 I HA 0.903 5.074 4.170 0.001 0.000 0.293 167 I C -1.626 174.458 176.117 -0.056 0.000 1.020 167 I CA -0.971 60.036 61.300 -0.490 0.000 1.088 167 I CB 2.037 39.537 38.000 -0.833 0.000 1.267 167 I HN 0.560 nan 8.210 nan 0.000 0.430 168 F N 5.182 124.987 119.950 -0.242 0.000 2.651 168 F HA 0.495 5.023 4.527 0.001 0.000 0.329 168 F C -1.312 174.333 175.800 -0.258 0.000 1.186 168 F CA -0.506 57.325 58.000 -0.281 0.000 1.046 168 F CB 1.787 40.553 39.000 -0.390 0.000 1.296 168 F HN 0.661 nan 8.300 nan 0.000 0.497 169 N N 6.866 125.135 118.700 -0.719 0.000 2.732 169 N HA 0.308 5.049 4.740 0.001 0.000 0.230 169 N C -3.238 172.009 175.510 -0.439 0.000 1.487 169 N CA -1.308 51.478 53.050 -0.440 0.000 0.765 169 N CB 1.631 40.035 38.487 -0.137 0.000 1.384 169 N HN 0.207 nan 8.380 nan 0.000 0.530 170 P HA 0.359 nan 4.420 nan 0.000 0.279 170 P C -0.818 176.442 177.300 -0.068 0.000 1.276 170 P CA -0.486 62.379 63.100 -0.391 0.000 0.801 170 P CB 2.028 33.409 31.700 -0.532 0.000 1.127 171 V N 0.234 120.180 119.914 0.054 0.000 3.120 171 V HA 0.305 4.426 4.120 0.001 0.000 0.303 171 V C -0.844 175.341 176.094 0.152 0.000 1.238 171 V CA -0.939 61.437 62.300 0.126 0.000 1.008 171 V CB 2.256 34.135 31.823 0.092 0.000 1.064 171 V HN 0.649 nan 8.190 nan 0.000 0.434 172 N N 3.175 121.947 118.700 0.119 0.000 2.444 172 N HA 0.181 4.922 4.740 0.001 0.000 0.271 172 N C -0.310 175.244 175.510 0.073 0.000 1.069 172 N CA -0.108 52.946 53.050 0.005 0.000 0.965 172 N CB 0.628 38.914 38.487 -0.336 0.000 1.092 172 N HN 0.841 nan 8.380 nan 0.000 0.476 173 H N 3.073 122.136 119.070 -0.010 0.000 2.550 173 H HA 0.162 4.719 4.556 0.002 0.000 0.304 173 H C -0.357 174.882 175.328 -0.147 0.000 1.086 173 H CA -0.094 55.917 56.048 -0.060 0.000 1.089 173 H CB 0.031 29.800 29.762 0.011 0.000 1.528 173 H HN 0.431 nan 8.280 nan 0.000 0.539 174 T N 1.074 115.566 114.554 -0.103 0.000 2.916 174 T HA 0.037 4.388 4.350 0.001 0.000 0.303 174 T C -0.262 174.176 174.700 -0.438 0.000 1.025 174 T CA 0.431 62.339 62.100 -0.320 0.000 1.142 174 T CB 0.262 68.710 68.868 -0.699 0.000 0.947 174 T HN 0.195 nan 8.240 nan 0.000 0.544 175 Y N 1.905 122.004 120.300 -0.335 0.000 2.330 175 Y HA 0.495 5.045 4.550 0.001 0.000 0.336 175 Y C -0.103 175.530 175.900 -0.446 0.000 1.036 175 Y CA -0.973 56.983 58.100 -0.239 0.000 1.125 175 Y CB 0.854 39.297 38.460 -0.027 0.000 1.194 175 Y HN 0.515 nan 8.280 nan 0.000 0.469 176 F N 2.765 122.767 119.950 0.088 0.000 2.422 176 F HA 0.300 4.828 4.527 0.002 0.000 0.333 176 F C 0.756 176.601 175.800 0.075 0.000 1.095 176 F CA -0.618 57.430 58.000 0.080 0.000 1.038 176 F CB 1.334 40.421 39.000 0.145 0.000 1.156 176 F HN 0.590 nan 8.300 nan 0.000 0.483 177 N N 1.689 120.524 118.700 0.225 0.000 2.067 177 N HA 0.043 4.784 4.740 0.001 0.000 0.227 177 N C 0.098 175.689 175.510 0.136 0.000 1.348 177 N CA -0.021 53.113 53.050 0.139 0.000 0.879 177 N CB 0.007 38.525 38.487 0.051 0.000 1.109 177 N HN 0.692 nan 8.380 nan 0.000 0.501 178 L N 0.609 121.933 121.223 0.168 0.000 3.839 178 L HA -0.239 4.102 4.340 0.001 0.000 0.416 178 L C 1.067 177.976 176.870 0.065 0.000 1.195 178 L CA 0.665 55.579 54.840 0.123 0.000 0.946 178 L CB -2.046 40.124 42.059 0.185 0.000 1.891 178 L HN 0.555 nan 8.230 nan 0.000 0.963 179 G N -2.026 106.790 108.800 0.026 0.000 2.162 179 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 179 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 179 G C 0.456 175.379 174.900 0.039 0.000 0.976 179 G CA 0.881 45.990 45.100 0.015 0.000 0.655 179 G HN 0.506 nan 8.290 nan 0.000 0.533 180 E N -0.770 119.462 120.200 0.054 0.000 2.957 180 E HA 0.561 4.912 4.350 0.001 0.000 0.169 180 E C 0.458 177.082 176.600 0.040 0.000 0.757 180 E CA -0.677 55.754 56.400 0.051 0.000 1.082 180 E CB 0.547 30.289 29.700 0.070 0.000 1.896 180 E HN 0.330 nan 8.360 nan 0.000 0.365 181 R N -0.107 120.421 120.500 0.047 0.000 2.534 181 R HA 0.556 4.897 4.340 0.001 0.000 0.301 181 R C 0.511 176.847 176.300 0.060 0.000 0.961 181 R CA -0.189 55.938 56.100 0.045 0.000 0.871 181 R CB 1.716 32.043 30.300 0.046 0.000 1.170 181 R HN 0.499 nan 8.270 nan 0.000 0.446 182 A N 2.277 125.137 122.820 0.066 0.000 1.978 182 A HA -0.221 4.100 4.320 0.001 0.000 0.220 182 A C 1.879 179.491 177.584 0.046 0.000 1.170 182 A CA 1.682 53.758 52.037 0.066 0.000 0.636 182 A CB -0.333 18.706 19.000 0.065 0.000 0.810 182 A HN 0.928 nan 8.150 nan 0.000 0.448 183 E N -0.259 119.974 120.200 0.055 0.000 2.171 183 E HA -0.239 4.112 4.350 0.001 0.000 0.197 183 E C 0.553 177.169 176.600 0.026 0.000 0.997 183 E CA 1.456 57.873 56.400 0.027 0.000 0.810 183 E CB -0.076 29.672 29.700 0.078 0.000 0.738 183 E HN 0.573 nan 8.360 nan 0.000 0.467 184 D N -0.256 120.168 120.400 0.041 0.000 2.339 184 D HA 0.084 4.725 4.640 0.001 0.000 0.217 184 D C 0.278 176.604 176.300 0.043 0.000 1.050 184 D CA 0.180 54.203 54.000 0.038 0.000 0.856 184 D CB 0.286 41.110 40.800 0.041 0.000 0.922 184 D HN 0.199 nan 8.370 nan 0.000 0.518 185 L N 0.935 122.188 121.223 0.050 0.000 2.399 185 L HA 0.230 4.571 4.340 0.001 0.000 0.266 185 L C 0.669 177.572 176.870 0.056 0.000 1.114 185 L CA -0.693 54.181 54.840 0.057 0.000 0.804 185 L CB 0.641 42.744 42.059 0.072 0.000 1.146 185 L HN -0.258 nan 8.230 nan 0.000 0.451 186 N N 1.771 120.501 118.700 0.049 0.000 2.524 186 N HA 0.523 5.264 4.740 0.001 0.000 0.283 186 N C -1.006 174.532 175.510 0.047 0.000 1.142 186 N CA -0.350 52.733 53.050 0.054 0.000 0.984 186 N CB 1.721 40.223 38.487 0.025 0.000 1.155 186 N HN 0.239 nan 8.380 nan 0.000 0.467 187 L N 1.160 122.436 121.223 0.088 0.000 2.436 187 L HA 0.381 4.722 4.340 0.001 0.000 0.268 187 L C -1.024 175.905 176.870 0.099 0.000 0.974 187 L CA -0.434 54.413 54.840 0.013 0.000 0.826 187 L CB 1.788 43.724 42.059 -0.205 0.000 1.291 187 L HN 0.393 nan 8.230 nan 0.000 0.406 188 Q N 5.406 125.202 119.800 -0.006 0.000 2.353 188 Q HA 0.567 4.908 4.340 0.001 0.000 0.268 188 Q C -1.879 174.085 176.000 -0.060 0.000 1.045 188 Q CA -0.518 55.297 55.803 0.019 0.000 0.811 188 Q CB 2.178 30.909 28.738 -0.013 0.000 1.305 188 Q HN 0.909 nan 8.270 nan 0.000 0.447 189 M N 4.023 123.615 119.600 -0.013 0.000 2.271 189 M HA 0.396 4.877 4.480 0.001 0.000 0.285 189 M C -1.373 174.928 176.300 0.002 0.000 1.059 189 M CA -0.484 54.772 55.300 -0.074 0.000 0.940 189 M CB 1.522 34.013 32.600 -0.181 0.000 1.636 189 M HN 0.410 nan 8.290 nan 0.000 0.460 190 N N 3.890 122.583 118.700 -0.010 0.000 3.050 190 N HA 0.439 5.180 4.740 0.001 0.000 0.289 190 N C -1.412 174.144 175.510 0.077 0.000 1.209 190 N CA 0.107 53.174 53.050 0.029 0.000 1.154 190 N CB 0.360 38.851 38.487 0.006 0.000 1.444 190 N HN 0.612 nan 8.380 nan 0.000 0.529 191 A N 0.462 123.360 122.820 0.130 0.000 2.408 191 A HA 0.388 4.709 4.320 0.001 0.000 0.295 191 A C -0.094 177.624 177.584 0.225 0.000 1.040 191 A CA -0.691 51.480 52.037 0.224 0.000 0.707 191 A CB 1.198 20.407 19.000 0.348 0.000 1.235 191 A HN 0.134 nan 8.150 nan 0.000 0.418 192 D N 0.315 120.822 120.400 0.178 0.000 2.360 192 D HA 0.176 4.817 4.640 0.001 0.000 0.210 192 D C -0.742 175.426 176.300 -0.220 0.000 1.047 192 D CA 1.413 55.401 54.000 -0.021 0.000 0.854 192 D CB 0.271 41.008 40.800 -0.104 0.000 0.936 192 D HN 0.563 nan 8.370 nan 0.000 0.514 193 Y N -0.435 119.983 120.300 0.195 0.000 2.524 193 Y HA 0.362 4.913 4.550 0.001 0.000 0.347 193 Y C -0.375 175.619 175.900 0.156 0.000 1.005 193 Y CA -1.535 56.653 58.100 0.147 0.000 1.025 193 Y CB 1.588 40.078 38.460 0.050 0.000 1.275 193 Y HN -0.164 nan 8.280 nan 0.000 0.460 194 Y N -0.552 119.726 120.300 -0.035 0.000 2.634 194 Y HA 0.855 5.406 4.550 0.001 0.000 0.340 194 Y C -1.839 173.922 175.900 -0.232 0.000 1.058 194 Y CA -1.780 56.112 58.100 -0.347 0.000 1.081 194 Y CB 1.332 39.242 38.460 -0.916 0.000 1.295 194 Y HN 0.408 nan 8.280 nan 0.000 0.487 195 L N 3.997 124.982 121.223 -0.396 0.000 2.277 195 L HA 0.460 4.801 4.340 0.001 0.000 0.284 195 L C -2.491 174.143 176.870 -0.393 0.000 1.028 195 L CA -2.093 52.515 54.840 -0.387 0.000 0.835 195 L CB 1.146 43.111 42.059 -0.157 0.000 1.215 195 L HN 0.419 nan 8.230 nan 0.000 0.425 196 P HA 0.095 nan 4.420 nan 0.000 0.271 196 P C -0.490 176.770 177.300 -0.068 0.000 1.218 196 P CA -0.126 62.831 63.100 -0.238 0.000 0.780 196 P CB 1.257 32.786 31.700 -0.284 0.000 0.901 197 V N -0.940 119.000 119.914 0.045 0.000 3.019 197 V HA 0.648 4.769 4.120 0.001 0.000 0.317 197 V C -0.055 176.045 176.094 0.010 0.000 1.094 197 V CA -1.002 61.290 62.300 -0.014 0.000 1.000 197 V CB 1.620 33.391 31.823 -0.088 0.000 1.060 197 V HN 0.521 nan 8.190 nan 0.000 0.443 198 D N 0.219 120.612 120.400 -0.010 0.000 2.511 198 D HA 0.235 4.875 4.640 0.001 0.000 0.276 198 D C 0.884 177.187 176.300 0.005 0.000 1.220 198 D CA -0.441 53.560 54.000 0.002 0.000 1.077 198 D CB 0.361 41.157 40.800 -0.008 0.000 1.126 198 D HN 0.530 nan 8.370 nan 0.000 0.583 199 E N -0.892 119.313 120.200 0.009 0.000 2.209 199 E HA -0.150 4.201 4.350 0.001 0.000 0.196 199 E C 1.620 178.217 176.600 -0.005 0.000 0.993 199 E CA 1.116 57.522 56.400 0.010 0.000 0.819 199 E CB -0.244 29.464 29.700 0.012 0.000 0.745 199 E HN 0.576 nan 8.360 nan 0.000 0.477 200 A N -0.569 122.241 122.820 -0.016 0.000 2.251 200 A HA 0.254 4.575 4.320 0.001 0.000 0.209 200 A C 1.611 179.164 177.584 -0.052 0.000 1.187 200 A CA 1.048 53.067 52.037 -0.030 0.000 0.823 200 A CB 0.006 18.990 19.000 -0.027 0.000 0.846 200 A HN 0.278 nan 8.150 nan 0.000 0.486 201 G N -1.556 107.213 108.800 -0.053 0.000 2.141 201 G HA2 -0.200 3.761 3.960 0.001 0.000 0.242 201 G HA3 -0.200 3.761 3.960 0.001 0.000 0.242 201 G C 0.003 174.846 174.900 -0.096 0.000 0.982 201 G CA 0.377 45.426 45.100 -0.086 0.000 0.662 201 G HN 0.432 nan 8.290 nan 0.000 0.527 202 L N 0.755 121.936 121.223 -0.069 0.000 2.331 202 L HA 0.546 4.887 4.340 0.001 0.000 0.275 202 L C -1.965 174.871 176.870 -0.056 0.000 1.022 202 L CA -2.599 52.204 54.840 -0.063 0.000 0.812 202 L CB 1.848 43.879 42.059 -0.046 0.000 1.257 202 L HN -0.169 nan 8.230 nan 0.000 0.435 203 P HA 0.007 nan 4.420 nan 0.000 0.267 203 P C -0.837 176.431 177.300 -0.053 0.000 1.200 203 P CA 0.137 63.198 63.100 -0.065 0.000 0.772 203 P CB 0.485 32.145 31.700 -0.066 0.000 0.855 204 D N 1.342 121.707 120.400 -0.059 0.000 2.525 204 D HA 0.024 4.665 4.640 0.001 0.000 0.231 204 D C 0.682 176.952 176.300 -0.050 0.000 1.216 204 D CA 0.046 54.019 54.000 -0.045 0.000 0.813 204 D CB 0.173 40.953 40.800 -0.033 0.000 1.108 204 D HN 0.466 nan 8.370 nan 0.000 0.524 205 R N -0.387 120.071 120.500 -0.071 0.000 2.478 205 R HA 0.456 4.796 4.340 0.001 0.000 0.377 205 R C 0.852 177.097 176.300 -0.092 0.000 0.853 205 R CA -0.037 56.019 56.100 -0.073 0.000 1.113 205 R CB -0.036 30.221 30.300 -0.073 0.000 1.725 205 R HN 0.025 nan 8.270 nan 0.000 0.524 206 G N 2.387 111.127 108.800 -0.100 0.000 2.601 206 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 206 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 206 G C -0.204 174.599 174.900 -0.162 0.000 1.294 206 G CA 0.157 45.188 45.100 -0.115 0.000 0.912 206 G HN 0.199 nan 8.290 nan 0.000 0.574 207 M N 0.949 120.450 119.600 -0.164 0.000 2.238 207 M HA 0.494 4.975 4.480 0.001 0.000 0.347 207 M C 0.676 176.914 176.300 -0.103 0.000 1.173 207 M CA 0.622 55.825 55.300 -0.162 0.000 1.147 207 M CB 0.986 33.448 32.600 -0.230 0.000 1.547 207 M HN 1.263 nan 8.290 nan 0.000 0.455 208 A N 2.573 125.304 122.820 -0.148 0.000 2.401 208 A HA 0.497 4.818 4.320 0.001 0.000 0.310 208 A C -0.685 176.981 177.584 0.137 0.000 1.075 208 A CA -0.854 51.149 52.037 -0.056 0.000 0.746 208 A CB 0.906 19.727 19.000 -0.299 0.000 1.277 208 A HN 0.811 nan 8.150 nan 0.000 0.425 209 E N 0.620 120.889 120.200 0.115 0.000 2.452 209 E HA 0.112 4.463 4.350 0.001 0.000 0.261 209 E C 1.332 177.987 176.600 0.091 0.000 0.987 209 E CA 0.352 56.677 56.400 -0.124 0.000 0.926 209 E CB 0.990 30.615 29.700 -0.124 0.000 0.934 209 E HN 0.659 nan 8.360 nan 0.000 0.452 210 V N 0.997 120.948 119.914 0.063 0.000 2.667 210 V HA 0.004 4.125 4.120 0.001 0.000 0.252 210 V C 0.967 177.099 176.094 0.063 0.000 1.065 210 V CA 0.808 63.198 62.300 0.150 0.000 1.083 210 V CB -0.607 31.345 31.823 0.214 0.000 0.692 210 V HN 0.613 nan 8.190 nan 0.000 0.468 211 A N 0.990 123.809 122.820 -0.002 0.000 2.567 211 A HA 0.425 4.746 4.320 0.001 0.000 0.240 211 A C 1.661 179.249 177.584 0.006 0.000 1.053 211 A CA 0.827 52.855 52.037 -0.015 0.000 0.755 211 A CB -1.037 17.941 19.000 -0.038 0.000 0.978 211 A HN 2.121 nan 8.150 nan 0.000 0.507 212 G N 1.651 110.445 108.800 -0.009 0.000 2.162 212 G HA2 -0.119 3.842 3.960 0.001 0.000 0.260 212 G HA3 -0.119 3.842 3.960 0.001 0.000 0.260 212 G C 0.511 175.415 174.900 0.006 0.000 0.976 212 G CA 1.319 46.416 45.100 -0.004 0.000 0.655 212 G HN 2.403 nan 8.290 nan 0.000 0.533 213 T N -4.225 110.334 114.554 0.009 0.000 2.888 213 T HA 0.811 5.162 4.350 0.001 0.000 0.288 213 T C 1.419 176.065 174.700 -0.089 0.000 1.063 213 T CA 0.405 62.521 62.100 0.027 0.000 1.010 213 T CB 1.594 70.559 68.868 0.162 0.000 1.214 213 T HN 1.384 nan 8.240 nan 0.000 0.533 214 A N -0.240 122.468 122.820 -0.188 0.000 2.125 214 A HA 0.189 4.510 4.320 0.001 0.000 0.219 214 A C 1.358 178.592 177.584 -0.583 0.000 1.156 214 A CA 0.762 52.536 52.037 -0.438 0.000 0.671 214 A CB -1.145 17.517 19.000 -0.563 0.000 0.794 214 A HN 0.744 nan 8.150 nan 0.000 0.459 215 F N -0.158 119.633 119.950 -0.265 0.000 2.797 215 F HA 0.119 4.647 4.527 0.001 0.000 0.302 215 F C 0.599 176.448 175.800 0.080 0.000 1.130 215 F CA -0.352 57.600 58.000 -0.080 0.000 1.387 215 F CB 0.153 38.774 39.000 -0.632 0.000 1.107 215 F HN 0.068 nan 8.300 nan 0.000 0.577 216 D N 0.286 120.645 120.400 -0.070 0.000 2.402 216 D HA 0.032 4.673 4.640 0.001 0.000 0.235 216 D C -0.227 175.898 176.300 -0.291 0.000 1.226 216 D CA 0.137 54.097 54.000 -0.067 0.000 0.918 216 D CB -0.180 40.561 40.800 -0.099 0.000 1.043 216 D HN 0.106 nan 8.370 nan 0.000 0.506 217 F N 2.274 122.243 119.950 0.032 0.000 2.772 217 F HA 0.296 4.824 4.527 0.002 0.000 0.302 217 F C 1.940 177.724 175.800 -0.026 0.000 1.136 217 F CA -0.489 57.493 58.000 -0.030 0.000 1.322 217 F CB 0.339 39.286 39.000 -0.089 0.000 0.967 217 F HN 0.200 nan 8.300 nan 0.000 0.513 218 R N 0.478 121.038 120.500 0.100 0.000 2.096 218 R HA -0.043 4.297 4.340 0.001 0.000 0.235 218 R C 0.402 176.723 176.300 0.035 0.000 1.127 218 R CA 1.041 57.179 56.100 0.062 0.000 0.968 218 R CB -0.011 30.310 30.300 0.035 0.000 0.861 218 R HN 0.170 nan 8.270 nan 0.000 0.440 219 K N 0.615 121.024 120.400 0.014 0.000 2.164 219 K HA 0.207 4.528 4.320 0.001 0.000 0.258 219 K C -0.564 176.046 176.600 0.016 0.000 0.951 219 K CA -0.465 55.823 56.287 0.003 0.000 0.844 219 K CB 1.943 34.431 32.500 -0.019 0.000 1.099 219 K HN -0.141 nan 8.250 nan 0.000 0.435 220 T N 2.892 117.457 114.554 0.018 0.000 2.849 220 T HA -0.069 4.281 4.350 0.001 0.000 0.289 220 T C -0.050 174.668 174.700 0.030 0.000 1.010 220 T CA 0.764 62.886 62.100 0.036 0.000 1.161 220 T CB -0.028 68.841 68.868 0.002 0.000 0.989 220 T HN 0.436 nan 8.240 nan 0.000 0.523 221 K N 1.942 122.398 120.400 0.093 0.000 2.523 221 K HA 0.369 4.690 4.320 0.001 0.000 0.257 221 K C -0.465 176.215 176.600 0.133 0.000 0.932 221 K CA -0.987 55.319 56.287 0.031 0.000 0.812 221 K CB 1.865 34.257 32.500 -0.180 0.000 1.326 221 K HN 0.503 nan 8.250 nan 0.000 0.433 222 R N 4.459 124.994 120.500 0.057 0.000 2.449 222 R HA 0.076 4.416 4.340 0.001 0.000 0.296 222 R C 0.947 177.325 176.300 0.130 0.000 1.047 222 R CA 0.167 56.312 56.100 0.074 0.000 1.018 222 R CB 0.249 30.562 30.300 0.020 0.000 0.962 222 R HN 0.710 nan 8.270 nan 0.000 0.428 223 I N 3.994 124.664 120.570 0.165 0.000 2.208 223 I HA -0.250 3.921 4.170 0.001 0.000 0.245 223 I C 2.190 178.330 176.117 0.038 0.000 1.097 223 I CA 1.743 63.148 61.300 0.176 0.000 1.363 223 I CB -0.424 37.594 38.000 0.030 0.000 1.051 223 I HN 0.927 nan 8.210 nan 0.000 0.413 224 G N 0.442 109.230 108.800 -0.021 0.000 2.462 224 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 224 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 224 G C 1.164 176.012 174.900 -0.087 0.000 1.121 224 G CA 0.959 46.011 45.100 -0.079 0.000 0.758 224 G HN 0.317 nan 8.290 nan 0.000 0.559 225 D N 1.012 121.371 120.400 -0.068 0.000 2.123 225 D HA -0.042 4.599 4.640 0.001 0.000 0.196 225 D C 2.775 178.983 176.300 -0.153 0.000 0.992 225 D CA 1.290 55.227 54.000 -0.104 0.000 0.833 225 D CB -0.439 40.292 40.800 -0.115 0.000 0.954 225 D HN 0.329 nan 8.370 nan 0.000 0.455 226 A N 0.466 123.185 122.820 -0.168 0.000 1.873 226 A HA -0.076 4.245 4.320 0.001 0.000 0.215 226 A C 2.349 179.796 177.584 -0.229 0.000 1.186 226 A CA 0.808 52.704 52.037 -0.236 0.000 0.616 226 A CB -0.759 18.144 19.000 -0.162 0.000 0.823 226 A HN 0.201 nan 8.150 nan 0.000 0.442 227 L N -0.225 120.862 121.223 -0.225 0.000 2.131 227 L HA -0.130 4.211 4.340 0.001 0.000 0.210 227 L C 1.231 177.978 176.870 -0.205 0.000 1.092 227 L CA 0.982 55.627 54.840 -0.325 0.000 0.759 227 L CB -0.409 41.266 42.059 -0.640 0.000 0.903 227 L HN 0.392 nan 8.230 nan 0.000 0.435 228 N N -0.430 118.184 118.700 -0.142 0.000 2.235 228 N HA 0.037 4.778 4.740 0.001 0.000 0.209 228 N C 0.555 176.029 175.510 -0.060 0.000 1.122 228 N CA 0.124 53.133 53.050 -0.067 0.000 0.845 228 N CB 0.431 38.894 38.487 -0.041 0.000 1.004 228 N HN 0.265 nan 8.380 nan 0.000 0.499 229 S N 0.800 116.445 115.700 -0.092 0.000 2.655 229 S HA 0.119 4.589 4.470 0.001 0.000 0.265 229 S C 0.760 175.330 174.600 -0.051 0.000 1.240 229 S CA -0.481 57.668 58.200 -0.084 0.000 0.986 229 S CB 1.166 64.287 63.200 -0.132 0.000 0.985 229 S HN 0.166 nan 8.310 nan 0.000 0.562 230 D N -0.996 119.383 120.400 -0.037 0.000 2.325 230 D HA 0.045 4.685 4.640 0.001 0.000 0.225 230 D C 0.055 176.357 176.300 0.003 0.000 1.096 230 D CA -0.323 53.672 54.000 -0.009 0.000 0.844 230 D CB -0.603 40.195 40.800 -0.003 0.000 0.925 230 D HN 0.572 nan 8.370 nan 0.000 0.513 231 D N 1.198 121.589 120.400 -0.016 0.000 2.493 231 D HA -0.092 4.549 4.640 0.001 0.000 0.240 231 D C 1.363 177.706 176.300 0.070 0.000 1.142 231 D CA 0.361 54.371 54.000 0.017 0.000 0.872 231 D CB 1.256 42.029 40.800 -0.045 0.000 1.173 231 D HN 0.135 nan 8.370 nan 0.000 0.467 232 S N 3.452 119.213 115.700 0.102 0.000 2.402 232 S HA -0.191 4.279 4.470 0.001 0.000 0.229 232 S C 1.534 176.235 174.600 0.168 0.000 1.021 232 S CA 0.604 58.873 58.200 0.114 0.000 0.974 232 S CB 0.049 63.308 63.200 0.099 0.000 0.800 232 S HN 0.533 nan 8.310 nan 0.000 0.484 233 Q N 0.558 120.504 119.800 0.244 0.000 2.123 233 Q HA 0.106 4.447 4.340 0.001 0.000 0.199 233 Q C 2.284 178.527 176.000 0.404 0.000 0.966 233 Q CA 0.762 56.782 55.803 0.361 0.000 0.845 233 Q CB -0.312 28.681 28.738 0.424 0.000 0.907 233 Q HN 0.519 nan 8.270 nan 0.000 0.439 234 I N 1.085 121.809 120.570 0.257 0.000 2.179 234 I HA -0.250 3.921 4.170 0.001 0.000 0.242 234 I C 2.076 178.291 176.117 0.163 0.000 1.088 234 I CA 1.202 62.593 61.300 0.152 0.000 1.357 234 I CB -0.758 37.207 38.000 -0.058 0.000 1.051 234 I HN 0.120 nan 8.210 nan 0.000 0.409 235 K N 0.559 121.036 120.400 0.129 0.000 2.057 235 K HA -0.158 4.163 4.320 0.001 0.000 0.207 235 K C 2.099 178.779 176.600 0.133 0.000 1.049 235 K CA 0.968 57.323 56.287 0.114 0.000 0.931 235 K CB -0.951 31.601 32.500 0.086 0.000 0.714 235 K HN 0.189 nan 8.250 nan 0.000 0.440 236 L N 1.377 122.692 121.223 0.155 0.000 2.042 236 L HA -0.164 4.177 4.340 0.001 0.000 0.210 236 L C 1.587 178.545 176.870 0.148 0.000 1.076 236 L CA 1.837 56.763 54.840 0.143 0.000 0.749 236 L CB -0.032 42.122 42.059 0.158 0.000 0.893 236 L HN 0.037 nan 8.230 nan 0.000 0.432 237 R N -0.575 120.048 120.500 0.205 0.000 2.432 237 R HA 0.159 4.500 4.340 0.001 0.000 0.260 237 R C 0.458 176.890 176.300 0.220 0.000 0.935 237 R CA 0.402 56.619 56.100 0.196 0.000 1.080 237 R CB -1.243 29.181 30.300 0.207 0.000 1.155 237 R HN 0.567 nan 8.270 nan 0.000 0.531 238 N N 0.323 119.142 118.700 0.199 0.000 2.747 238 N HA -0.219 4.522 4.740 0.001 0.000 0.249 238 N C 0.028 175.711 175.510 0.289 0.000 1.107 238 N CA 0.449 53.622 53.050 0.205 0.000 0.707 238 N CB -0.442 38.142 38.487 0.162 0.000 1.054 238 N HN 0.562 nan 8.380 nan 0.000 0.555 239 G N -0.689 108.258 108.800 0.245 0.000 2.293 239 G HA2 0.038 3.999 3.960 0.001 0.000 0.282 239 G HA3 0.038 3.999 3.960 0.001 0.000 0.282 239 G C -0.895 174.141 174.900 0.227 0.000 1.299 239 G CA -0.426 44.777 45.100 0.171 0.000 1.018 239 G HN 0.199 nan 8.290 nan 0.000 0.478 240 L N 0.870 122.199 121.223 0.178 0.000 2.367 240 L HA 0.549 4.890 4.340 0.001 0.000 0.275 240 L C -0.029 177.122 176.870 0.470 0.000 1.129 240 L CA 0.112 55.183 54.840 0.384 0.000 0.839 240 L CB 1.043 43.257 42.059 0.259 0.000 1.133 240 L HN 0.614 nan 8.230 nan 0.000 0.453 241 D N 1.335 122.099 120.400 0.607 0.000 3.671 241 D HA 0.204 4.845 4.640 0.001 0.000 0.291 241 D C -1.059 175.235 176.300 -0.011 0.000 1.373 241 D CA -0.444 53.754 54.000 0.330 0.000 0.753 241 D CB 0.076 41.019 40.800 0.239 0.000 1.338 241 D HN 0.459 nan 8.370 nan 0.000 0.690 242 H N -0.592 118.655 119.070 0.294 0.000 2.771 242 H HA 0.506 5.063 4.556 0.001 0.000 0.361 242 H C -2.467 172.969 175.328 0.180 0.000 1.108 242 H CA -1.563 54.597 56.048 0.187 0.000 1.201 242 H CB 2.048 31.903 29.762 0.154 0.000 1.681 242 H HN -0.075 nan 8.280 nan 0.000 0.534 243 P HA 0.111 nan 4.420 nan 0.000 0.276 243 P C -0.956 176.404 177.300 0.100 0.000 1.235 243 P CA 0.026 63.229 63.100 0.172 0.000 0.772 243 P CB 0.427 32.174 31.700 0.078 0.000 0.871 244 F N 2.679 122.754 119.950 0.208 0.000 2.458 244 F HA 0.387 4.915 4.527 0.001 0.000 0.336 244 F C 0.422 176.322 175.800 0.167 0.000 1.114 244 F CA -0.899 57.234 58.000 0.222 0.000 0.987 244 F CB 1.171 40.305 39.000 0.223 0.000 1.130 244 F HN 0.063 nan 8.300 nan 0.000 0.458 245 I N 5.140 125.900 120.570 0.317 0.000 2.297 245 I HA 0.217 4.388 4.170 0.001 0.000 0.291 245 I C 0.018 176.273 176.117 0.230 0.000 1.033 245 I CA -0.543 60.889 61.300 0.219 0.000 1.253 245 I CB 0.569 38.657 38.000 0.147 0.000 1.396 245 I HN 0.444 nan 8.210 nan 0.000 0.476 246 L N 6.625 127.951 121.223 0.171 0.000 2.456 246 L HA 0.032 4.373 4.340 0.001 0.000 0.272 246 L C 1.465 178.407 176.870 0.119 0.000 1.189 246 L CA -0.146 54.774 54.840 0.134 0.000 0.846 246 L CB 0.227 42.336 42.059 0.083 0.000 1.111 246 L HN 0.635 nan 8.230 nan 0.000 0.475 247 N N 0.920 119.686 118.700 0.111 0.000 2.412 247 N HA 0.055 4.796 4.740 0.001 0.000 0.184 247 N C 1.011 176.559 175.510 0.063 0.000 1.101 247 N CA 0.610 53.721 53.050 0.102 0.000 0.881 247 N CB 0.697 39.250 38.487 0.109 0.000 0.969 247 N HN 0.826 nan 8.380 nan 0.000 0.459 248 G N -0.754 108.073 108.800 0.045 0.000 2.232 248 G HA2 -0.278 3.683 3.960 0.001 0.000 0.226 248 G HA3 -0.278 3.683 3.960 0.001 0.000 0.226 248 G C -0.431 174.476 174.900 0.012 0.000 0.996 248 G CA -0.060 45.055 45.100 0.024 0.000 0.626 248 G HN 0.545 nan 8.290 nan 0.000 0.509 249 N N 1.388 120.097 118.700 0.015 0.000 2.503 249 N HA 0.474 5.214 4.740 0.001 0.000 0.267 249 N C -0.244 175.259 175.510 -0.012 0.000 1.214 249 N CA -0.273 52.779 53.050 0.003 0.000 0.959 249 N CB 0.426 38.918 38.487 0.008 0.000 1.142 249 N HN 0.254 nan 8.380 nan 0.000 0.455 250 N N 1.440 120.128 118.700 -0.020 0.000 2.487 250 N HA 0.387 5.128 4.740 0.001 0.000 0.292 250 N C -2.278 173.206 175.510 -0.044 0.000 1.108 250 N CA -0.957 52.072 53.050 -0.036 0.000 0.956 250 N CB 0.915 39.382 38.487 -0.033 0.000 1.176 250 N HN 0.448 nan 8.380 nan 0.000 0.484 251 P HA 0.238 nan 4.420 nan 0.000 0.279 251 P C 0.224 177.463 177.300 -0.102 0.000 1.276 251 P CA -0.359 62.685 63.100 -0.093 0.000 0.801 251 P CB 0.758 32.383 31.700 -0.125 0.000 1.127 252 A N 0.444 123.191 122.820 -0.122 0.000 1.902 252 A HA 0.256 4.577 4.320 0.001 0.000 0.217 252 A C 1.167 178.642 177.584 -0.181 0.000 1.181 252 A CA 1.850 53.815 52.037 -0.119 0.000 0.623 252 A CB -1.001 17.930 19.000 -0.115 0.000 0.818 252 A HN 0.839 nan 8.150 nan 0.000 0.443 253 A N -1.975 120.672 122.820 -0.289 0.000 2.572 253 A HA 0.673 4.994 4.320 0.001 0.000 0.295 253 A C -1.284 176.066 177.584 -0.390 0.000 1.072 253 A CA -0.342 51.453 52.037 -0.403 0.000 0.691 253 A CB 0.990 19.542 19.000 -0.747 0.000 1.291 253 A HN 0.669 nan 8.150 nan 0.000 0.404 254 L N 1.992 123.026 121.223 -0.315 0.000 2.406 254 L HA 0.644 4.985 4.340 0.001 0.000 0.270 254 L C -1.635 175.108 176.870 -0.212 0.000 0.982 254 L CA -0.717 53.970 54.840 -0.254 0.000 0.843 254 L CB 1.417 43.377 42.059 -0.164 0.000 1.225 254 L HN 0.768 nan 8.230 nan 0.000 0.412 255 L N 4.854 125.945 121.223 -0.219 0.000 2.309 255 L HA 0.764 5.105 4.340 0.001 0.000 0.282 255 L C -0.407 176.440 176.870 -0.039 0.000 1.036 255 L CA 0.330 55.119 54.840 -0.085 0.000 0.806 255 L CB 1.762 43.815 42.059 -0.011 0.000 1.220 255 L HN 0.675 nan 8.230 nan 0.000 0.429 256 S N 2.059 117.760 115.700 0.001 0.000 2.541 256 S HA 0.856 5.327 4.470 0.001 0.000 0.271 256 S C -0.602 174.027 174.600 0.047 0.000 1.133 256 S CA -0.239 57.972 58.200 0.017 0.000 0.876 256 S CB 1.431 64.607 63.200 -0.040 0.000 1.105 256 S HN 0.863 nan 8.310 nan 0.000 0.470 257 S N 1.259 117.006 115.700 0.077 0.000 2.776 257 S HA 0.514 4.985 4.470 0.001 0.000 0.306 257 S C 0.473 175.100 174.600 0.045 0.000 1.114 257 S CA -0.916 57.328 58.200 0.073 0.000 0.973 257 S CB 0.353 63.623 63.200 0.116 0.000 1.250 257 S HN 0.639 nan 8.310 nan 0.000 0.549 258 N N 0.507 119.227 118.700 0.034 0.000 2.381 258 N HA -0.024 4.717 4.740 0.001 0.000 0.182 258 N C 1.212 176.719 175.510 -0.004 0.000 1.025 258 N CA 0.932 53.995 53.050 0.020 0.000 0.888 258 N CB -0.251 38.246 38.487 0.016 0.000 0.965 258 N HN 0.666 nan 8.380 nan 0.000 0.438 259 K N -0.442 119.933 120.400 -0.042 0.000 2.313 259 K HA 0.069 4.390 4.320 0.001 0.000 0.197 259 K C -0.230 176.155 176.600 -0.358 0.000 1.061 259 K CA 0.394 56.553 56.287 -0.213 0.000 0.980 259 K CB 0.410 32.741 32.500 -0.282 0.000 0.888 259 K HN 0.172 nan 8.250 nan 0.000 0.502 260 H N -0.734 118.384 119.070 0.080 0.000 2.821 260 H HA 0.432 4.989 4.556 0.001 0.000 0.373 260 H C -1.190 174.187 175.328 0.080 0.000 1.165 260 H CA -0.903 55.206 56.048 0.102 0.000 1.154 260 H CB 1.914 31.757 29.762 0.135 0.000 1.765 260 H HN -0.124 nan 8.280 nan 0.000 0.549 261 R N 1.215 121.846 120.500 0.218 0.000 2.670 261 R HA 0.466 4.807 4.340 0.001 0.000 0.289 261 R C -1.534 174.780 176.300 0.023 0.000 0.965 261 R CA -1.098 55.052 56.100 0.082 0.000 0.899 261 R CB 2.168 32.483 30.300 0.025 0.000 1.173 261 R HN 0.319 nan 8.270 nan 0.000 0.456 262 L N 3.777 124.935 121.223 -0.109 0.000 2.325 262 L HA 0.552 4.893 4.340 0.001 0.000 0.281 262 L C -1.254 175.412 176.870 -0.339 0.000 1.004 262 L CA -0.252 54.377 54.840 -0.351 0.000 0.823 262 L CB 1.320 43.105 42.059 -0.457 0.000 1.236 262 L HN 0.591 nan 8.230 nan 0.000 0.415 263 I N 5.997 126.373 120.570 -0.323 0.000 2.312 263 I HA 0.386 4.557 4.170 0.001 0.000 0.290 263 I C -0.676 175.271 176.117 -0.284 0.000 1.008 263 I CA -0.765 60.381 61.300 -0.257 0.000 1.226 263 I CB 1.639 39.545 38.000 -0.156 0.000 1.371 263 I HN 0.309 nan 8.210 nan 0.000 0.468 264 V N 7.120 126.836 119.914 -0.330 0.000 2.398 264 V HA 0.426 4.547 4.120 0.001 0.000 0.286 264 V C 0.030 175.981 176.094 -0.238 0.000 1.026 264 V CA -0.683 61.431 62.300 -0.310 0.000 0.868 264 V CB 1.318 32.860 31.823 -0.468 0.000 0.982 264 V HN 0.655 nan 8.190 nan 0.000 0.443 265 K N 2.180 122.455 120.400 -0.208 0.000 2.385 265 K HA 0.839 5.160 4.320 0.001 0.000 0.248 265 K C -0.724 175.779 176.600 -0.163 0.000 0.955 265 K CA -0.667 55.527 56.287 -0.155 0.000 0.816 265 K CB 2.452 34.882 32.500 -0.115 0.000 1.250 265 K HN 0.708 nan 8.250 nan 0.000 0.434 266 T N -0.058 114.429 114.554 -0.112 0.000 2.886 266 T HA 0.121 4.472 4.350 0.001 0.000 0.330 266 T C -0.686 173.973 174.700 -0.068 0.000 1.488 266 T CA -0.721 61.318 62.100 -0.100 0.000 1.054 266 T CB 0.834 69.656 68.868 -0.076 0.000 1.348 266 T HN 0.756 nan 8.240 nan 0.000 0.489 267 N N 1.736 120.393 118.700 -0.071 0.000 2.336 267 N HA 0.249 4.990 4.740 0.001 0.000 0.189 267 N C 0.488 175.966 175.510 -0.053 0.000 1.113 267 N CA -0.007 53.005 53.050 -0.064 0.000 0.858 267 N CB -0.103 38.335 38.487 -0.082 0.000 0.970 267 N HN 0.681 nan 8.380 nan 0.000 0.471 268 A N 1.795 124.595 122.820 -0.034 0.000 2.386 268 A HA 0.362 4.683 4.320 0.001 0.000 0.248 268 A C -1.110 176.483 177.584 0.016 0.000 1.082 268 A CA -1.059 50.978 52.037 -0.001 0.000 0.789 268 A CB 0.417 19.437 19.000 0.032 0.000 1.025 268 A HN 0.200 nan 8.150 nan 0.000 0.490 269 P HA 0.190 nan 4.420 nan 0.000 0.240 269 P C 0.132 177.474 177.300 0.071 0.000 1.190 269 P CA 1.309 64.433 63.100 0.041 0.000 0.781 269 P CB 0.285 32.006 31.700 0.035 0.000 0.931 270 A N -0.177 122.695 122.820 0.086 0.000 2.556 270 A HA 0.717 5.038 4.320 0.001 0.000 0.294 270 A C -1.421 176.252 177.584 0.148 0.000 1.091 270 A CA -0.676 51.439 52.037 0.130 0.000 0.704 270 A CB 1.046 20.120 19.000 0.122 0.000 1.300 270 A HN -0.006 nan 8.150 nan 0.000 0.406 271 L N 1.466 122.816 121.223 0.212 0.000 2.356 271 L HA 0.514 4.854 4.340 0.001 0.000 0.277 271 L C -0.907 176.143 176.870 0.299 0.000 0.996 271 L CA -1.006 53.974 54.840 0.233 0.000 0.822 271 L CB 1.913 44.115 42.059 0.239 0.000 1.256 271 L HN 0.441 nan 8.230 nan 0.000 0.413 272 V N 4.697 124.743 119.914 0.220 0.000 2.383 272 V HA 0.280 4.401 4.120 0.001 0.000 0.275 272 V C -0.066 176.141 176.094 0.187 0.000 1.036 272 V CA -0.395 62.036 62.300 0.218 0.000 0.889 272 V CB 1.509 33.398 31.823 0.109 0.000 0.985 272 V HN 0.393 nan 8.190 nan 0.000 0.459 273 L N 6.359 127.762 121.223 0.299 0.000 2.272 273 L HA 0.476 4.817 4.340 0.001 0.000 0.289 273 L C -0.730 176.287 176.870 0.246 0.000 1.032 273 L CA -0.103 54.837 54.840 0.166 0.000 0.810 273 L CB 0.956 43.113 42.059 0.163 0.000 1.205 273 L HN 0.635 nan 8.230 nan 0.000 0.422 274 Y N 2.657 122.940 120.300 -0.028 0.000 2.338 274 Y HA 0.609 5.160 4.550 0.001 0.000 0.333 274 Y C 0.231 176.206 175.900 0.125 0.000 0.968 274 Y CA -1.180 56.953 58.100 0.056 0.000 1.123 274 Y CB 1.972 40.438 38.460 0.010 0.000 1.165 274 Y HN 0.592 nan 8.280 nan 0.000 0.452 275 A N 4.196 126.836 122.820 -0.299 0.000 2.476 275 A HA 0.445 4.766 4.320 0.001 0.000 0.263 275 A C 1.309 178.819 177.584 -0.123 0.000 1.342 275 A CA 0.137 52.109 52.037 -0.107 0.000 0.926 275 A CB -1.393 17.595 19.000 -0.020 0.000 1.019 275 A HN 1.812 nan 8.150 nan 0.000 0.515 276 G N 0.543 109.065 108.800 -0.463 0.000 2.338 276 G HA2 -0.287 3.673 3.960 0.001 0.000 0.296 276 G HA3 -0.287 3.673 3.960 0.001 0.000 0.296 276 G C 0.420 175.023 174.900 -0.496 0.000 1.040 276 G CA 0.387 45.259 45.100 -0.380 0.000 1.004 276 G HN 0.533 nan 8.290 nan 0.000 0.509 277 N N 0.392 118.763 118.700 -0.547 0.000 2.381 277 N HA -0.055 4.685 4.740 0.001 0.000 0.182 277 N C 1.889 177.292 175.510 -0.179 0.000 1.025 277 N CA 1.626 54.552 53.050 -0.206 0.000 0.888 277 N CB -0.262 38.263 38.487 0.062 0.000 0.965 277 N HN 0.909 nan 8.380 nan 0.000 0.438 278 H N -1.614 117.303 119.070 -0.255 0.000 2.592 278 H HA 0.150 4.707 4.556 0.001 0.000 0.265 278 H C -0.127 175.077 175.328 -0.206 0.000 0.955 278 H CA -0.468 55.463 56.048 -0.194 0.000 1.175 278 H CB -0.464 29.219 29.762 -0.131 0.000 1.433 278 H HN -0.084 nan 8.280 nan 0.000 0.537 279 F N 3.608 123.146 119.950 -0.686 0.000 2.506 279 F HA 0.103 4.631 4.527 0.001 0.000 0.351 279 F C 1.199 176.781 175.800 -0.363 0.000 1.136 279 F CA 0.179 57.839 58.000 -0.567 0.000 1.298 279 F CB 0.555 39.196 39.000 -0.600 0.000 1.145 279 F HN 0.352 nan 8.300 nan 0.000 0.593 280 N N 0.702 119.363 118.700 -0.065 0.000 2.330 280 N HA -0.008 4.733 4.740 0.001 0.000 0.249 280 N C -0.465 175.055 175.510 0.016 0.000 1.413 280 N CA -0.309 52.705 53.050 -0.059 0.000 0.817 280 N CB -0.794 37.678 38.487 -0.024 0.000 1.362 280 N HN 0.678 nan 8.380 nan 0.000 0.499 281 H N -0.092 118.943 119.070 -0.059 0.000 2.791 281 H HA -0.136 4.421 4.556 0.001 0.000 0.302 281 H C -0.480 174.817 175.328 -0.051 0.000 1.198 281 H CA 1.700 57.703 56.048 -0.074 0.000 1.145 281 H CB -1.866 27.853 29.762 -0.072 0.000 1.385 281 H HN 0.786 nan 8.280 nan 0.000 0.409 282 T N -3.677 110.905 114.554 0.046 0.000 2.901 282 T HA 0.644 4.995 4.350 0.001 0.000 0.293 282 T C 0.871 175.580 174.700 0.016 0.000 1.084 282 T CA 0.444 62.563 62.100 0.031 0.000 1.008 282 T CB 3.322 72.209 68.868 0.031 0.000 1.170 282 T HN 0.923 nan 8.240 nan 0.000 0.509 283 G N 1.345 110.150 108.800 0.009 0.000 2.562 283 G HA2 -0.201 3.759 3.960 0.001 0.000 0.250 283 G HA3 -0.201 3.759 3.960 0.001 0.000 0.250 283 G C 0.663 175.552 174.900 -0.018 0.000 1.269 283 G CA -0.068 45.034 45.100 0.003 0.000 0.919 283 G HN 0.871 nan 8.290 nan 0.000 0.574 284 I N 0.551 121.107 120.570 -0.024 0.000 2.286 284 I HA -0.090 4.081 4.170 0.001 0.000 0.248 284 I C 2.349 178.410 176.117 -0.092 0.000 1.115 284 I CA 1.626 62.891 61.300 -0.057 0.000 1.392 284 I CB -1.230 36.733 38.000 -0.062 0.000 1.065 284 I HN 0.302 nan 8.210 nan 0.000 0.418 285 V N 3.762 123.626 119.914 -0.082 0.000 2.836 285 V HA 0.051 4.172 4.120 0.001 0.000 0.368 285 V C 1.307 177.313 176.094 -0.146 0.000 1.452 285 V CA -0.049 62.156 62.300 -0.158 0.000 1.586 285 V CB -1.313 30.421 31.823 -0.147 0.000 1.436 285 V HN 0.461 nan 8.190 nan 0.000 0.541 286 N N 1.808 120.457 118.700 -0.085 0.000 2.515 286 N HA -0.136 4.605 4.740 0.001 0.000 0.185 286 N C 1.137 176.688 175.510 0.070 0.000 1.109 286 N CA 0.904 53.948 53.050 -0.010 0.000 0.903 286 N CB -0.434 38.053 38.487 -0.001 0.000 0.969 286 N HN 0.638 nan 8.380 nan 0.000 0.450 287 N N 0.527 119.198 118.700 -0.047 0.000 2.336 287 N HA 0.037 4.777 4.740 0.001 0.000 0.189 287 N C -0.304 175.120 175.510 -0.143 0.000 1.113 287 N CA -0.045 52.997 53.050 -0.013 0.000 0.858 287 N CB 0.411 38.844 38.487 -0.090 0.000 0.970 287 N HN 0.285 nan 8.380 nan 0.000 0.471 288 I N 0.210 120.510 120.570 -0.450 0.000 2.498 288 I HA 0.497 4.668 4.170 0.001 0.000 0.290 288 I C 0.292 175.792 176.117 -1.028 0.000 1.032 288 I CA -1.150 59.701 61.300 -0.748 0.000 1.073 288 I CB 2.199 39.606 38.000 -0.989 0.000 1.251 288 I HN -0.048 nan 8.210 nan 0.000 0.426 289 G N 3.523 111.713 108.800 -1.015 0.000 2.667 289 G HA2 0.368 4.329 3.960 0.001 0.000 0.310 289 G HA3 0.368 4.329 3.960 0.001 0.000 0.310 289 G C -1.042 173.683 174.900 -0.290 0.000 1.259 289 G CA -0.529 44.161 45.100 -0.683 0.000 1.019 289 G HN 0.583 nan 8.290 nan 0.000 0.496 290 Q N -0.646 119.005 119.800 -0.248 0.000 2.300 290 Q HA 0.107 4.448 4.340 0.001 0.000 0.280 290 Q C -0.509 175.318 176.000 -0.289 0.000 1.033 290 Q CA 0.161 55.731 55.803 -0.389 0.000 0.903 290 Q CB -0.023 28.348 28.738 -0.611 0.000 1.195 290 Q HN 0.569 nan 8.270 nan 0.000 0.386 291 Y N 1.645 121.915 120.300 -0.051 0.000 4.668 291 Y HA -0.299 4.252 4.550 0.002 0.000 0.234 291 Y C 0.297 176.175 175.900 -0.038 0.000 1.056 291 Y CA 0.849 58.921 58.100 -0.046 0.000 2.025 291 Y CB -2.143 36.296 38.460 -0.034 0.000 1.613 291 Y HN 0.754 nan 8.280 nan 0.000 0.653 292 D N -0.207 120.217 120.400 0.040 0.000 2.224 292 D HA 0.197 4.838 4.640 0.001 0.000 0.205 292 D C 1.591 177.891 176.300 0.001 0.000 0.965 292 D CA 1.778 55.763 54.000 -0.024 0.000 0.852 292 D CB 0.146 40.850 40.800 -0.160 0.000 0.947 292 D HN 0.559 nan 8.370 nan 0.000 0.494 293 G N -0.668 108.153 108.800 0.035 0.000 2.642 293 G HA2 0.637 4.597 3.960 0.001 0.000 0.293 293 G HA3 0.637 4.597 3.960 0.001 0.000 0.293 293 G C -1.528 173.511 174.900 0.231 0.000 1.341 293 G CA -0.595 44.577 45.100 0.119 0.000 0.916 293 G HN 0.101 nan 8.290 nan 0.000 0.474 294 I N 0.868 121.546 120.570 0.181 0.000 2.569 294 I HA 0.518 4.689 4.170 0.001 0.000 0.290 294 I C 0.467 176.457 176.117 -0.212 0.000 1.088 294 I CA -0.667 60.619 61.300 -0.023 0.000 1.047 294 I CB 2.314 40.176 38.000 -0.230 0.000 1.237 294 I HN 0.730 nan 8.210 nan 0.000 0.421 295 T N 3.013 117.365 114.554 -0.335 0.000 2.882 295 T HA 0.457 4.808 4.350 0.001 0.000 0.287 295 T C -0.506 173.847 174.700 -0.579 0.000 1.014 295 T CA -0.129 61.725 62.100 -0.410 0.000 1.049 295 T CB 0.847 69.406 68.868 -0.515 0.000 1.001 295 T HN 0.320 nan 8.240 nan 0.000 0.525 296 F N 0.374 120.408 119.950 0.140 0.000 2.531 296 F HA 0.341 4.869 4.527 0.001 0.000 0.333 296 F C 0.381 176.250 175.800 0.114 0.000 1.292 296 F CA -1.010 57.052 58.000 0.102 0.000 1.184 296 F CB 0.498 39.549 39.000 0.085 0.000 1.426 296 F HN 0.638 nan 8.300 nan 0.000 0.559 297 E N 1.941 122.220 120.200 0.132 0.000 2.081 297 E HA 0.350 4.701 4.350 0.001 0.000 0.270 297 E C 0.091 176.772 176.600 0.134 0.000 1.180 297 E CA -0.298 56.149 56.400 0.079 0.000 0.926 297 E CB 0.660 30.330 29.700 -0.051 0.000 1.035 297 E HN 0.481 nan 8.360 nan 0.000 0.418 298 A N 5.458 128.371 122.820 0.155 0.000 2.415 298 A HA 0.235 4.555 4.320 0.001 0.000 0.309 298 A C -0.105 177.547 177.584 0.113 0.000 1.356 298 A CA -0.287 51.826 52.037 0.127 0.000 0.998 298 A CB -0.001 19.061 19.000 0.103 0.000 1.145 298 A HN 0.665 nan 8.150 nan 0.000 0.545 299 Q N 0.686 120.546 119.800 0.100 0.000 2.648 299 Q HA 0.535 4.876 4.340 0.001 0.000 0.300 299 Q C -1.061 174.988 176.000 0.081 0.000 0.954 299 Q CA -0.921 54.939 55.803 0.095 0.000 0.757 299 Q CB 0.671 29.455 28.738 0.076 0.000 1.482 299 Q HN 0.426 nan 8.270 nan 0.000 0.437 300 C N 2.746 122.093 119.300 0.078 0.000 2.662 300 C HA 0.391 4.852 4.460 0.001 0.000 0.420 300 C C -1.862 173.157 174.990 0.049 0.000 1.314 300 C CA -0.424 58.631 59.018 0.061 0.000 1.963 300 C CB -0.540 27.237 27.740 0.061 0.000 2.686 300 C HN 0.551 nan 8.230 nan 0.000 0.609 301 P HA 0.207 nan 4.420 nan 0.000 0.272 301 P C -2.556 174.755 177.300 0.017 0.000 1.223 301 P CA -1.017 62.104 63.100 0.036 0.000 0.784 301 P CB -0.374 31.344 31.700 0.030 0.000 0.923 302 P HA 0.109 nan 4.420 nan 0.000 0.266 302 P C -0.417 176.878 177.300 -0.009 0.000 1.193 302 P CA 0.464 63.559 63.100 -0.008 0.000 0.770 302 P CB 0.199 31.881 31.700 -0.029 0.000 0.836 303 A N 1.938 124.756 122.820 -0.002 0.000 2.311 303 A HA 0.312 4.633 4.320 0.001 0.000 0.334 303 A C 1.222 178.803 177.584 -0.005 0.000 1.139 303 A CA -0.533 51.504 52.037 0.001 0.000 0.830 303 A CB 0.556 19.567 19.000 0.019 0.000 1.234 303 A HN 0.670 nan 8.150 nan 0.000 0.483 304 E N 0.994 121.188 120.200 -0.010 0.000 2.274 304 E HA 0.209 4.560 4.350 0.001 0.000 0.194 304 E C 0.782 177.382 176.600 -0.001 0.000 0.996 304 E CA 0.896 57.288 56.400 -0.014 0.000 0.840 304 E CB 0.035 29.721 29.700 -0.022 0.000 0.772 304 E HN 0.712 nan 8.360 nan 0.000 0.491 305 G N 1.124 109.932 108.800 0.014 0.000 2.896 305 G HA2 0.081 4.042 3.960 0.001 0.000 0.247 305 G HA3 0.081 4.042 3.960 0.001 0.000 0.247 305 G C -0.362 174.569 174.900 0.051 0.000 1.187 305 G CA -0.077 45.037 45.100 0.024 0.000 0.837 305 G HN 0.156 nan 8.290 nan 0.000 0.559 306 N N -0.051 118.685 118.700 0.061 0.000 2.336 306 N HA 0.089 4.830 4.740 0.001 0.000 0.189 306 N C -0.222 175.384 175.510 0.160 0.000 1.113 306 N CA 0.107 53.222 53.050 0.108 0.000 0.858 306 N CB 0.597 39.128 38.487 0.074 0.000 0.970 306 N HN 0.265 nan 8.380 nan 0.000 0.471 307 D N 0.990 121.460 120.400 0.117 0.000 2.393 307 D HA 0.131 4.772 4.640 0.001 0.000 0.232 307 D C -0.141 176.246 176.300 0.145 0.000 1.192 307 D CA -0.262 53.819 54.000 0.135 0.000 0.882 307 D CB 0.425 41.273 40.800 0.079 0.000 1.038 307 D HN 0.220 nan 8.370 nan 0.000 0.499 308 L N 3.357 124.713 121.223 0.222 0.000 3.141 308 L HA 0.330 4.671 4.340 0.001 0.000 0.267 308 L C 2.061 179.001 176.870 0.117 0.000 1.281 308 L CA -0.566 54.352 54.840 0.129 0.000 1.037 308 L CB 0.917 43.005 42.059 0.049 0.000 1.407 308 L HN 0.434 nan 8.230 nan 0.000 0.566 309 G N -0.019 108.870 108.800 0.148 0.000 2.469 309 G HA2 -0.335 3.626 3.960 0.001 0.000 0.219 309 G HA3 -0.335 3.626 3.960 0.001 0.000 0.219 309 G C 1.288 176.237 174.900 0.082 0.000 1.150 309 G CA 0.807 45.986 45.100 0.132 0.000 0.763 309 G HN 0.472 nan 8.290 nan 0.000 0.561 310 Q N 0.204 120.041 119.800 0.061 0.000 2.181 310 Q HA -0.092 4.249 4.340 0.001 0.000 0.205 310 Q C 2.272 178.306 176.000 0.057 0.000 0.980 310 Q CA 1.547 57.381 55.803 0.051 0.000 0.862 310 Q CB -0.224 28.539 28.738 0.042 0.000 0.905 310 Q HN 0.774 nan 8.270 nan 0.000 0.429 311 I N -2.772 117.818 120.570 0.033 0.000 3.941 311 I HA 0.299 4.470 4.170 0.001 0.000 0.335 311 I C -0.297 175.799 176.117 -0.035 0.000 1.402 311 I CA -0.489 60.825 61.300 0.023 0.000 1.112 311 I CB 0.738 38.728 38.000 -0.017 0.000 1.043 311 I HN -0.228 nan 8.210 nan 0.000 0.395 312 T N 3.497 118.032 114.554 -0.031 0.000 2.869 312 T HA 0.522 4.872 4.350 0.001 0.000 0.295 312 T C -0.160 174.539 174.700 -0.002 0.000 0.987 312 T CA 0.077 62.136 62.100 -0.068 0.000 1.109 312 T CB 1.422 70.332 68.868 0.070 0.000 0.932 312 T HN 0.164 nan 8.240 nan 0.000 0.518 313 L N 3.696 124.894 121.223 -0.040 0.000 2.341 313 L HA 0.499 4.840 4.340 0.001 0.000 0.278 313 L C 0.146 176.992 176.870 -0.040 0.000 1.005 313 L CA -0.985 53.848 54.840 -0.012 0.000 0.818 313 L CB 1.418 43.458 42.059 -0.031 0.000 1.259 313 L HN 0.404 nan 8.230 nan 0.000 0.418 314 L N 3.418 124.629 121.223 -0.019 0.000 2.473 314 L HA 0.212 4.553 4.340 0.001 0.000 0.268 314 L C -1.976 174.811 176.870 -0.138 0.000 1.215 314 L CA -1.695 53.118 54.840 -0.044 0.000 0.823 314 L CB 0.168 42.227 42.059 0.000 0.000 1.099 314 L HN 0.278 nan 8.230 nan 0.000 0.483 315 P HA -0.022 nan 4.420 nan 0.000 0.264 315 P C -0.366 176.623 177.300 -0.518 0.000 1.183 315 P CA 0.213 62.943 63.100 -0.618 0.000 0.763 315 P CB 0.116 31.357 31.700 -0.764 0.000 0.807 316 F N -1.276 118.664 119.950 -0.017 0.000 2.794 316 F HA -0.220 4.308 4.527 0.001 0.000 0.335 316 F C 0.760 176.559 175.800 -0.003 0.000 0.653 316 F CA 0.677 58.670 58.000 -0.011 0.000 1.266 316 F CB -2.350 36.647 39.000 -0.006 0.000 1.666 316 F HN 0.327 nan 8.300 nan 0.000 0.314 317 E N 2.467 122.708 120.200 0.068 0.000 2.316 317 E HA 0.244 4.595 4.350 0.001 0.000 0.275 317 E C -0.006 176.637 176.600 0.072 0.000 1.029 317 E CA -0.474 55.967 56.400 0.069 0.000 0.871 317 E CB 0.635 30.362 29.700 0.045 0.000 1.022 317 E HN 0.230 nan 8.360 nan 0.000 0.418 318 K N 4.494 124.944 120.400 0.083 0.000 2.316 318 K HA 0.125 4.445 4.320 0.001 0.000 0.289 318 K C -0.465 176.212 176.600 0.129 0.000 1.070 318 K CA -0.324 56.019 56.287 0.094 0.000 0.928 318 K CB 0.494 33.035 32.500 0.068 0.000 1.039 318 K HN 0.377 nan 8.250 nan 0.000 0.480 319 F N 3.526 123.490 119.950 0.022 0.000 2.396 319 F HA 0.222 4.750 4.527 0.001 0.000 0.343 319 F C -0.114 175.727 175.800 0.067 0.000 1.104 319 F CA -0.085 57.960 58.000 0.075 0.000 1.161 319 F CB 0.721 39.826 39.000 0.174 0.000 1.146 319 F HN 0.305 nan 8.300 nan 0.000 0.522 320 K N 5.916 125.946 120.400 -0.618 0.000 2.601 320 K HA 0.397 4.717 4.320 0.001 0.000 0.249 320 K C -1.640 174.565 176.600 -0.658 0.000 0.966 320 K CA -0.948 55.074 56.287 -0.442 0.000 0.827 320 K CB 1.214 33.598 32.500 -0.195 0.000 1.178 320 K HN 0.742 nan 8.250 nan 0.000 0.437 321 R N 1.897 122.105 120.500 -0.488 0.000 2.445 321 R HA 0.428 4.769 4.340 0.001 0.000 0.308 321 R C -1.242 174.925 176.300 -0.222 0.000 0.961 321 R CA -0.173 55.750 56.100 -0.295 0.000 0.862 321 R CB 1.499 31.779 30.300 -0.033 0.000 1.144 321 R HN 0.673 nan 8.270 nan 0.000 0.447 322 T N 0.428 114.871 114.554 -0.185 0.000 2.863 322 T HA 0.733 5.084 4.350 0.001 0.000 0.285 322 T C -0.792 173.781 174.700 -0.210 0.000 1.009 322 T CA -0.751 61.217 62.100 -0.221 0.000 0.989 322 T CB 1.583 70.412 68.868 -0.065 0.000 1.004 322 T HN 0.220 nan 8.240 nan 0.000 0.455 323 V N 2.189 121.894 119.914 -0.347 0.000 2.709 323 V HA 0.537 4.657 4.120 0.001 0.000 0.308 323 V C -1.034 174.686 176.094 -0.624 0.000 1.062 323 V CA -0.889 61.126 62.300 -0.475 0.000 0.901 323 V CB 2.123 33.567 31.823 -0.631 0.000 1.003 323 V HN 1.002 nan 8.190 nan 0.000 0.425 324 D N 3.054 123.157 120.400 -0.495 0.000 2.502 324 D HA 0.357 4.997 4.640 0.001 0.000 0.249 324 D C -1.395 174.686 176.300 -0.365 0.000 1.092 324 D CA -0.228 53.579 54.000 -0.323 0.000 0.839 324 D CB 2.216 42.976 40.800 -0.067 0.000 1.264 324 D HN 0.462 nan 8.370 nan 0.000 0.511 325 W N 2.662 123.967 121.300 0.008 0.000 2.336 325 W HA 0.315 4.976 4.660 0.001 0.000 0.315 325 W C 0.306 176.695 176.519 -0.217 0.000 1.016 325 W CA -0.780 56.453 57.345 -0.187 0.000 1.318 325 W CB 1.351 30.792 29.460 -0.031 0.000 1.247 325 W HN 0.085 nan 8.180 nan 0.000 0.414 326 K N 3.047 123.356 120.400 -0.151 0.000 2.235 326 K HA 0.501 4.822 4.320 0.001 0.000 0.266 326 K C -1.303 175.151 176.600 -0.243 0.000 0.980 326 K CA -0.540 55.706 56.287 -0.068 0.000 0.849 326 K CB 0.923 33.417 32.500 -0.010 0.000 1.098 326 K HN 0.169 nan 8.250 nan 0.000 0.445 327 F N 2.955 122.970 119.950 0.108 0.000 2.411 327 F HA 0.343 4.871 4.527 0.002 0.000 0.352 327 F C 0.378 176.240 175.800 0.103 0.000 1.123 327 F CA -0.481 57.576 58.000 0.095 0.000 1.044 327 F CB 1.526 40.577 39.000 0.085 0.000 1.135 327 F HN 0.445 nan 8.300 nan 0.000 0.461 328 E N 1.053 121.403 120.200 0.249 0.000 2.423 328 E HA 0.349 4.700 4.350 0.001 0.000 0.269 328 E C -0.935 175.798 176.600 0.221 0.000 0.948 328 E CA -1.219 55.300 56.400 0.199 0.000 0.802 328 E CB 1.670 31.446 29.700 0.127 0.000 1.339 328 E HN 0.351 nan 8.360 nan 0.000 0.445 329 E N 0.640 120.933 120.200 0.154 0.000 2.343 329 E HA 0.266 4.617 4.350 0.001 0.000 0.269 329 E C 0.067 176.732 176.600 0.108 0.000 1.047 329 E CA -0.133 56.327 56.400 0.100 0.000 0.874 329 E CB 1.303 31.035 29.700 0.053 0.000 1.033 329 E HN 0.630 nan 8.360 nan 0.000 0.409 330 G N 1.419 110.254 108.800 0.058 0.000 2.553 330 G HA2 0.137 4.098 3.960 0.001 0.000 0.278 330 G HA3 0.137 4.098 3.960 0.001 0.000 0.278 330 G C -0.066 174.965 174.900 0.219 0.000 1.349 330 G CA -0.269 44.907 45.100 0.127 0.000 1.037 330 G HN 0.494 nan 8.290 nan 0.000 0.508 331 H N 0.000 119.063 119.070 -0.012 0.000 2.539 331 H HA 0.000 4.557 4.556 0.001 0.000 0.296 331 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 331 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496