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 2rdx_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRITRIRLY KTDLPYVDGS YGWGAGNAIT VARASVVVID TDAGLQGCGE DATA SEQUENCE FTPCGENYMI AHSEGVDAFA RLAAPQLLGQ DPRQVARMER LMDHLVQGHG DATA SEQUENCE YAKAPFDAAF WDILGQATGQ PVWMLLGGKL CDGAPMYRVA PQRSEAETRA DATA SEQUENCE ELARHRAAGY RQFQIKVGAD WQSDIDRIRA CLPLLEPGEK AMADANQGWR DATA SEQUENCE VDNAIRLARA TRDLDYILEQ PCRSYEECQQ VRRVADQPMK LDECVTGLHM DATA SEQUENCE AQRIVADRGA EICCLKISNL GGLSKARRTR DFLIDNRMPV VAEDSWGGEI DATA SEQUENCE ASAAVAHFAA STPEEFLINS TDLMNYNTRS TGLGGPTVHQ GRLYASDTPG DATA SEQUENCE LGVTPDFNSL GAPVADWAL 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 0.000 174.584 174.600 -0.026 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 1 L N 3.332 124.536 121.223 -0.033 0.000 2.505 1 L HA 0.736 5.076 4.340 0.000 0.000 0.259 1 L C -1.370 175.482 176.870 -0.031 0.000 0.952 1 L CA -0.118 54.706 54.840 -0.027 0.000 0.840 1 L CB 2.083 44.124 42.059 -0.030 0.000 1.358 1 L HN 0.857 nan 8.230 nan 0.000 0.409 2 R N 4.417 124.909 120.500 -0.014 0.000 2.621 2 R HA 0.621 4.961 4.340 0.000 0.000 0.284 2 R C -1.095 175.213 176.300 0.013 0.000 0.998 2 R CA -0.888 55.205 56.100 -0.011 0.000 0.895 2 R CB 2.141 32.437 30.300 -0.006 0.000 1.195 2 R HN 0.520 nan 8.270 nan 0.000 0.450 3 I N 2.333 122.915 120.570 0.020 0.000 2.533 3 I HA -0.043 4.127 4.170 0.000 0.000 0.284 3 I C 1.403 177.559 176.117 0.066 0.000 1.109 3 I CA 0.548 61.888 61.300 0.067 0.000 1.412 3 I CB 1.073 39.132 38.000 0.098 0.000 1.396 3 I HN 0.829 nan 8.210 nan 0.000 0.543 4 T N 2.812 117.413 114.554 0.079 0.000 2.990 4 T HA 0.242 4.592 4.350 0.000 0.000 0.250 4 T C 0.651 175.410 174.700 0.098 0.000 1.041 4 T CA -0.252 61.892 62.100 0.073 0.000 1.010 4 T CB 0.374 69.276 68.868 0.057 0.000 1.003 4 T HN 0.559 nan 8.240 nan 0.000 0.499 5 R N 0.073 120.649 120.500 0.126 0.000 2.561 5 R HA 0.649 4.989 4.340 0.000 0.000 0.266 5 R C -2.157 174.264 176.300 0.202 0.000 1.091 5 R CA -0.711 55.482 56.100 0.156 0.000 0.927 5 R CB 1.637 32.010 30.300 0.122 0.000 1.240 5 R HN 0.243 nan 8.270 nan 0.000 0.449 6 I N 3.585 124.322 120.570 0.278 0.000 2.436 6 I HA 0.502 4.672 4.170 0.000 0.000 0.289 6 I C -0.315 176.033 176.117 0.384 0.000 1.010 6 I CA -0.747 60.750 61.300 0.329 0.000 1.098 6 I CB 2.091 40.305 38.000 0.357 0.000 1.266 6 I HN 0.407 nan 8.210 nan 0.000 0.434 7 R N 4.773 125.425 120.500 0.253 0.000 2.670 7 R HA 0.704 5.044 4.340 0.000 0.000 0.289 7 R C -1.493 174.851 176.300 0.074 0.000 0.965 7 R CA -1.019 55.146 56.100 0.108 0.000 0.899 7 R CB 2.691 33.015 30.300 0.039 0.000 1.173 7 R HN 0.366 nan 8.270 nan 0.000 0.456 8 L N 2.758 123.940 121.223 -0.068 0.000 2.333 8 L HA 0.489 4.829 4.340 0.000 0.000 0.280 8 L C -1.725 175.012 176.870 -0.223 0.000 1.004 8 L CA -0.401 54.436 54.840 -0.005 0.000 0.820 8 L CB 1.063 43.230 42.059 0.179 0.000 1.247 8 L HN 0.493 nan 8.230 nan 0.000 0.416 9 Y N 3.538 123.890 120.300 0.088 0.000 2.468 9 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 9 Y C -0.231 175.710 175.900 0.069 0.000 1.021 9 Y CA -0.695 57.452 58.100 0.078 0.000 1.079 9 Y CB 2.069 40.575 38.460 0.078 0.000 1.226 9 Y HN 0.397 nan 8.280 nan 0.000 0.460 10 K N 1.445 121.974 120.400 0.216 0.000 2.427 10 K HA 0.668 4.988 4.320 0.000 0.000 0.252 10 K C -1.137 175.540 176.600 0.127 0.000 0.931 10 K CA -0.788 55.587 56.287 0.147 0.000 0.793 10 K CB 2.539 35.109 32.500 0.116 0.000 1.211 10 K HN 0.648 nan 8.250 nan 0.000 0.426 11 T N 0.767 115.378 114.554 0.095 0.000 2.868 11 T HA 0.212 4.562 4.350 0.000 0.000 0.306 11 T C -1.788 172.948 174.700 0.060 0.000 1.224 11 T CA -0.747 61.398 62.100 0.074 0.000 1.012 11 T CB 1.370 70.275 68.868 0.061 0.000 1.221 11 T HN 0.380 nan 8.240 nan 0.000 0.499 12 D N 2.771 123.205 120.400 0.058 0.000 2.249 12 D HA 0.380 5.020 4.640 0.000 0.000 0.246 12 D C -0.340 176.002 176.300 0.069 0.000 1.114 12 D CA -0.041 53.996 54.000 0.061 0.000 0.854 12 D CB 1.153 41.988 40.800 0.058 0.000 1.132 12 D HN 0.353 nan 8.370 nan 0.000 0.461 13 L N 4.806 126.085 121.223 0.094 0.000 2.313 13 L HA 0.325 4.665 4.340 0.000 0.000 0.273 13 L C -2.340 174.638 176.870 0.180 0.000 1.028 13 L CA -1.839 53.077 54.840 0.127 0.000 0.871 13 L CB 1.346 43.496 42.059 0.151 0.000 1.242 13 L HN -0.005 nan 8.230 nan 0.000 0.434 14 P HA 0.052 nan 4.420 nan 0.000 0.279 14 P C -0.895 176.560 177.300 0.258 0.000 1.239 14 P CA -0.283 62.925 63.100 0.180 0.000 0.789 14 P CB 0.465 32.236 31.700 0.118 0.000 0.933 15 Y N 3.301 123.710 120.300 0.181 0.000 2.411 15 Y HA 0.027 4.577 4.550 0.000 0.000 0.333 15 Y C 1.607 177.614 175.900 0.178 0.000 1.186 15 Y CA -0.285 57.960 58.100 0.241 0.000 1.381 15 Y CB 0.439 39.065 38.460 0.275 0.000 1.273 15 Y HN 0.229 nan 8.280 nan 0.000 0.546 16 V N 0.612 120.278 119.914 -0.413 0.000 2.392 16 V HA -0.192 3.928 4.120 0.000 0.000 0.249 16 V C 0.606 176.521 176.094 -0.299 0.000 1.059 16 V CA 2.191 64.293 62.300 -0.329 0.000 1.051 16 V CB -0.324 31.321 31.823 -0.297 0.000 0.658 16 V HN 0.763 nan 8.190 nan 0.000 0.455 17 D N 0.316 120.398 120.400 -0.530 0.000 2.738 17 D HA 0.413 5.053 4.640 0.000 0.000 0.246 17 D C 1.467 177.895 176.300 0.213 0.000 1.270 17 D CA 0.859 54.810 54.000 -0.083 0.000 0.833 17 D CB 0.530 41.350 40.800 0.033 0.000 1.040 17 D HN 0.568 nan 8.370 nan 0.000 0.487 18 G N 1.297 110.236 108.800 0.230 0.000 5.306 18 G HA2 -0.284 3.676 3.960 0.000 0.000 0.318 18 G HA3 -0.284 3.676 3.960 0.000 0.000 0.318 18 G C 0.475 175.612 174.900 0.394 0.000 1.413 18 G CA 0.357 45.617 45.100 0.266 0.000 0.981 18 G HN 0.443 nan 8.290 nan 0.000 0.788 19 S N -0.506 115.408 115.700 0.357 0.000 2.501 19 S HA 0.655 5.125 4.470 0.000 0.000 0.301 19 S C -1.196 173.500 174.600 0.159 0.000 1.096 19 S CA -0.303 58.026 58.200 0.216 0.000 1.063 19 S CB 1.407 64.669 63.200 0.104 0.000 1.042 19 S HN 0.953 nan 8.310 nan 0.000 0.494 20 Y N 2.819 122.982 120.300 -0.229 0.000 2.464 20 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 20 Y C 0.411 176.253 175.900 -0.097 0.000 0.969 20 Y CA -0.627 57.263 58.100 -0.349 0.000 1.270 20 Y CB 0.659 38.645 38.460 -0.789 0.000 1.103 20 Y HN 0.751 nan 8.280 nan 0.000 0.491 21 G N 7.439 116.048 108.800 -0.317 0.000 2.448 21 G HA2 0.230 4.190 3.960 0.000 0.000 0.309 21 G HA3 0.230 4.190 3.960 0.000 0.000 0.309 21 G C -0.971 173.770 174.900 -0.266 0.000 1.027 21 G CA -0.517 44.428 45.100 -0.259 0.000 1.104 21 G HN 0.699 nan 8.290 nan 0.000 0.428 22 W N 2.646 123.802 121.300 -0.240 0.000 2.781 22 W HA 0.675 5.335 4.660 0.000 0.000 0.345 22 W C 0.458 176.920 176.519 -0.094 0.000 1.085 22 W CA -0.899 56.358 57.345 -0.148 0.000 1.198 22 W CB 0.622 30.101 29.460 0.032 0.000 1.423 22 W HN 1.263 nan 8.180 nan 0.000 0.532 23 G N 1.046 109.915 108.800 0.115 0.000 2.552 23 G HA2 -0.083 3.877 3.960 0.000 0.000 0.265 23 G HA3 -0.083 3.877 3.960 0.000 0.000 0.265 23 G C -0.007 174.771 174.900 -0.203 0.000 1.234 23 G CA 0.694 45.767 45.100 -0.044 0.000 0.944 23 G HN 1.580 nan 8.290 nan 0.000 0.568 24 A N 0.589 123.274 122.820 -0.225 0.000 3.118 24 A HA 0.664 4.984 4.320 0.000 0.000 0.256 24 A C 1.755 179.206 177.584 -0.222 0.000 1.667 24 A CA 1.447 53.382 52.037 -0.171 0.000 1.338 24 A CB -1.262 17.675 19.000 -0.105 0.000 1.127 24 A HN 2.832 nan 8.150 nan 0.000 0.634 25 G N 0.761 109.407 108.800 -0.257 0.000 2.248 25 G HA2 -0.200 3.760 3.960 0.000 0.000 0.263 25 G HA3 -0.200 3.760 3.960 0.000 0.000 0.263 25 G C -0.246 174.439 174.900 -0.358 0.000 1.082 25 G CA -0.009 44.940 45.100 -0.251 0.000 0.863 25 G HN 0.635 nan 8.290 nan 0.000 0.495 26 N N -0.149 118.185 118.700 -0.609 0.000 2.483 26 N HA 0.817 5.557 4.740 0.000 0.000 0.285 26 N C -0.073 175.076 175.510 -0.602 0.000 1.210 26 N CA 0.293 52.883 53.050 -0.767 0.000 0.931 26 N CB 2.023 39.608 38.487 -1.502 0.000 1.220 26 N HN 0.972 nan 8.380 nan 0.000 0.542 27 A N 0.910 123.518 122.820 -0.352 0.000 2.437 27 A HA 0.541 4.861 4.320 0.000 0.000 0.293 27 A C -0.883 176.704 177.584 0.005 0.000 1.038 27 A CA -0.609 51.352 52.037 -0.127 0.000 0.708 27 A CB 0.475 19.419 19.000 -0.093 0.000 1.251 27 A HN 0.579 nan 8.150 nan 0.000 0.409 28 I N 3.057 123.655 120.570 0.048 0.000 2.313 28 I HA 0.217 4.387 4.170 0.000 0.000 0.286 28 I C 1.419 177.516 176.117 -0.033 0.000 1.091 28 I CA -0.216 61.042 61.300 -0.070 0.000 1.216 28 I CB 1.249 39.018 38.000 -0.385 0.000 1.434 28 I HN 0.802 nan 8.210 nan 0.000 0.487 29 T N 4.611 119.177 114.554 0.020 0.000 2.809 29 T HA 0.094 4.444 4.350 0.000 0.000 0.260 29 T C 0.648 175.411 174.700 0.106 0.000 1.039 29 T CA 0.942 63.091 62.100 0.082 0.000 1.141 29 T CB 0.307 69.214 68.868 0.065 0.000 0.869 29 T HN 0.261 nan 8.240 nan 0.000 0.437 30 V N 1.595 121.543 119.914 0.057 0.000 2.623 30 V HA 0.773 4.894 4.120 0.000 0.000 0.304 30 V C -0.215 175.887 176.094 0.013 0.000 1.054 30 V CA -1.157 61.184 62.300 0.068 0.000 0.882 30 V CB 1.278 33.139 31.823 0.063 0.000 1.002 30 V HN 0.549 nan 8.190 nan 0.000 0.424 31 A N 5.018 127.853 122.820 0.026 0.000 2.304 31 A HA 0.819 5.139 4.320 0.000 0.000 0.301 31 A C -0.072 177.523 177.584 0.017 0.000 1.132 31 A CA -0.579 51.436 52.037 -0.036 0.000 0.819 31 A CB 0.823 19.794 19.000 -0.048 0.000 1.094 31 A HN 0.629 nan 8.150 nan 0.000 0.492 32 R N 1.423 121.911 120.500 -0.019 0.000 2.239 32 R HA 0.506 4.846 4.340 0.000 0.000 0.332 32 R C -0.248 176.042 176.300 -0.018 0.000 0.988 32 R CA -0.103 56.001 56.100 0.007 0.000 0.859 32 R CB 0.822 31.136 30.300 0.022 0.000 1.148 32 R HN 0.851 nan 8.270 nan 0.000 0.482 33 A N 2.471 125.298 122.820 0.011 0.000 2.354 33 A HA 0.435 4.755 4.320 0.000 0.000 0.269 33 A C -0.315 177.292 177.584 0.039 0.000 1.109 33 A CA -0.159 51.877 52.037 -0.002 0.000 0.800 33 A CB 0.659 19.670 19.000 0.018 0.000 1.045 33 A HN 0.621 nan 8.150 nan 0.000 0.489 34 S N 1.070 116.797 115.700 0.046 0.000 2.566 34 S HA 0.472 4.942 4.470 0.000 0.000 0.324 34 S C -0.610 174.058 174.600 0.113 0.000 1.081 34 S CA -0.458 57.816 58.200 0.124 0.000 1.105 34 S CB 1.146 64.472 63.200 0.210 0.000 0.981 34 S HN 0.541 nan 8.310 nan 0.000 0.464 35 V N 4.164 124.153 119.914 0.125 0.000 2.398 35 V HA 0.447 4.567 4.120 0.000 0.000 0.286 35 V C -0.125 176.039 176.094 0.118 0.000 1.026 35 V CA -0.632 61.726 62.300 0.096 0.000 0.868 35 V CB 1.734 33.593 31.823 0.060 0.000 0.982 35 V HN 0.621 nan 8.190 nan 0.000 0.443 36 V N 5.900 125.801 119.914 -0.022 0.000 2.427 36 V HA 0.505 4.625 4.120 0.000 0.000 0.286 36 V C -0.241 175.823 176.094 -0.051 0.000 1.034 36 V CA -0.386 61.824 62.300 -0.151 0.000 0.893 36 V CB 1.963 33.428 31.823 -0.598 0.000 0.982 36 V HN 0.613 nan 8.190 nan 0.000 0.452 37 V N 6.846 126.806 119.914 0.078 0.000 2.483 37 V HA 0.538 4.658 4.120 0.000 0.000 0.297 37 V C -0.449 175.732 176.094 0.146 0.000 1.027 37 V CA -0.389 62.004 62.300 0.154 0.000 0.855 37 V CB 1.823 33.869 31.823 0.371 0.000 0.995 37 V HN 0.685 nan 8.190 nan 0.000 0.424 38 I N 4.197 124.839 120.570 0.120 0.000 2.436 38 I HA 0.461 4.631 4.170 0.000 0.000 0.289 38 I C -0.529 175.682 176.117 0.157 0.000 1.010 38 I CA -0.295 61.098 61.300 0.155 0.000 1.098 38 I CB 1.770 39.880 38.000 0.184 0.000 1.266 38 I HN 0.530 nan 8.210 nan 0.000 0.434 39 D N 4.273 124.765 120.400 0.153 0.000 2.217 39 D HA 0.508 5.148 4.640 0.000 0.000 0.248 39 D C -0.226 176.139 176.300 0.108 0.000 1.008 39 D CA -0.082 53.992 54.000 0.124 0.000 0.914 39 D CB 2.375 43.242 40.800 0.112 0.000 1.182 39 D HN 0.531 nan 8.370 nan 0.000 0.451 40 T N -2.600 112.004 114.554 0.084 0.000 2.926 40 T HA 0.234 4.584 4.350 0.000 0.000 0.289 40 T C 0.717 175.445 174.700 0.046 0.000 1.054 40 T CA -0.765 61.372 62.100 0.063 0.000 1.015 40 T CB 1.597 70.497 68.868 0.053 0.000 1.167 40 T HN 0.257 nan 8.240 nan 0.000 0.526 41 D N -0.034 120.386 120.400 0.032 0.000 2.348 41 D HA 0.061 4.701 4.640 0.000 0.000 0.216 41 D C 1.510 177.821 176.300 0.019 0.000 0.970 41 D CA 0.608 54.622 54.000 0.023 0.000 0.889 41 D CB -0.446 40.364 40.800 0.016 0.000 0.912 41 D HN 0.665 nan 8.370 nan 0.000 0.524 42 A N -0.211 122.620 122.820 0.020 0.000 2.345 42 A HA 0.571 4.891 4.320 0.000 0.000 0.225 42 A C 1.760 179.358 177.584 0.023 0.000 1.243 42 A CA 0.291 52.338 52.037 0.017 0.000 0.875 42 A CB -0.454 18.553 19.000 0.011 0.000 0.929 42 A HN 0.450 nan 8.150 nan 0.000 0.502 43 G N -0.567 108.252 108.800 0.031 0.000 2.160 43 G HA2 -0.218 3.743 3.960 0.000 0.000 0.251 43 G HA3 -0.218 3.743 3.960 0.000 0.000 0.251 43 G C -0.017 174.910 174.900 0.044 0.000 1.008 43 G CA 0.397 45.519 45.100 0.038 0.000 0.724 43 G HN 0.464 nan 8.290 nan 0.000 0.514 44 L N 0.114 121.365 121.223 0.046 0.000 2.292 44 L HA 0.530 4.870 4.340 0.000 0.000 0.284 44 L C 0.610 177.523 176.870 0.071 0.000 1.065 44 L CA -0.401 54.470 54.840 0.052 0.000 0.806 44 L CB 1.637 43.721 42.059 0.042 0.000 1.175 44 L HN 0.295 nan 8.230 nan 0.000 0.431 45 Q N 1.681 121.527 119.800 0.078 0.000 2.312 45 Q HA 0.603 4.944 4.340 0.000 0.000 0.263 45 Q C -0.570 175.482 176.000 0.088 0.000 0.995 45 Q CA -0.598 55.263 55.803 0.097 0.000 0.853 45 Q CB 2.288 31.096 28.738 0.116 0.000 1.300 45 Q HN 0.776 nan 8.270 nan 0.000 0.448 46 G N 1.087 109.945 108.800 0.097 0.000 2.432 46 G HA2 0.651 4.611 3.960 0.000 0.000 0.331 46 G HA3 0.651 4.611 3.960 0.000 0.000 0.331 46 G C -0.879 174.043 174.900 0.037 0.000 1.170 46 G CA -0.475 44.669 45.100 0.074 0.000 0.943 46 G HN 0.849 nan 8.290 nan 0.000 0.483 47 C N -0.347 118.955 119.300 0.003 0.000 2.994 47 C HA 1.048 5.508 4.460 0.000 0.000 0.305 47 C C 0.293 175.253 174.990 -0.049 0.000 1.251 47 C CA -0.289 58.708 59.018 -0.036 0.000 1.478 47 C CB 1.382 29.087 27.740 -0.058 0.000 1.922 47 C HN 1.292 nan 8.230 nan 0.000 0.472 48 G N 0.580 109.335 108.800 -0.075 0.000 2.690 48 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 48 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 48 G C -2.156 172.726 174.900 -0.030 0.000 1.399 48 G CA -0.317 44.749 45.100 -0.056 0.000 0.890 48 G HN 1.127 nan 8.290 nan 0.000 0.485 49 E N -0.039 120.172 120.200 0.018 0.000 2.275 49 E HA 0.548 4.898 4.350 0.000 0.000 0.270 49 E C -2.052 174.639 176.600 0.152 0.000 0.882 49 E CA -0.799 55.634 56.400 0.056 0.000 0.758 49 E CB 2.283 31.992 29.700 0.016 0.000 1.195 49 E HN 0.300 nan 8.360 nan 0.000 0.419 50 F N 3.172 123.145 119.950 0.038 0.000 2.467 50 F HA 0.559 5.086 4.527 0.000 0.000 0.336 50 F C -1.327 174.524 175.800 0.084 0.000 1.123 50 F CA -0.292 57.748 58.000 0.067 0.000 0.964 50 F CB 2.023 41.087 39.000 0.106 0.000 1.136 50 F HN 0.263 nan 8.300 nan 0.000 0.447 51 T N 7.895 122.034 114.554 -0.691 0.000 2.937 51 T HA 0.392 4.742 4.350 0.000 0.000 0.297 51 T C -2.986 171.291 174.700 -0.704 0.000 0.991 51 T CA -1.197 60.526 62.100 -0.627 0.000 0.990 51 T CB 1.992 70.778 68.868 -0.138 0.000 0.991 51 T HN 0.333 nan 8.240 nan 0.000 0.440 52 P HA 0.299 nan 4.420 nan 0.000 0.282 52 P C -0.042 176.991 177.300 -0.445 0.000 1.249 52 P CA -0.671 62.160 63.100 -0.447 0.000 0.806 52 P CB 0.430 31.974 31.700 -0.260 0.000 0.984 53 C N 0.983 119.914 119.300 -0.615 0.000 2.484 53 C HA 0.792 5.252 4.460 0.000 0.000 0.494 53 C C 0.756 175.249 174.990 -0.828 0.000 1.052 53 C CA -0.456 57.933 59.018 -1.049 0.000 1.307 53 C CB -1.429 25.559 27.740 -1.253 0.000 1.464 53 C HN 0.892 nan 8.230 nan 0.000 0.564 54 G N 2.302 110.872 108.800 -0.383 0.000 3.055 54 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 54 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 54 G C 0.105 175.052 174.900 0.079 0.000 1.087 54 G CA -0.479 44.659 45.100 0.063 0.000 0.779 54 G HN 0.536 nan 8.290 nan 0.000 0.599 55 E N 0.883 121.155 120.200 0.120 0.000 2.418 55 E HA -0.087 4.264 4.350 0.000 0.000 0.197 55 E C 1.725 178.419 176.600 0.157 0.000 1.026 55 E CA 1.110 57.581 56.400 0.118 0.000 0.862 55 E CB 0.092 29.848 29.700 0.093 0.000 0.799 55 E HN 0.718 nan 8.360 nan 0.000 0.518 56 N N -0.693 118.145 118.700 0.231 0.000 2.234 56 N HA -0.062 4.678 4.740 0.000 0.000 0.227 56 N C 1.087 176.787 175.510 0.317 0.000 1.151 56 N CA -0.289 52.897 53.050 0.226 0.000 0.865 56 N CB -0.394 38.200 38.487 0.178 0.000 1.066 56 N HN 0.100 nan 8.380 nan 0.000 0.515 57 Y N 2.215 122.594 120.300 0.131 0.000 2.184 57 Y HA 0.090 4.640 4.550 0.000 0.000 0.290 57 Y C 1.232 177.100 175.900 -0.053 0.000 1.129 57 Y CA 1.293 59.343 58.100 -0.083 0.000 1.144 57 Y CB 0.252 38.418 38.460 -0.489 0.000 0.995 57 Y HN 0.152 nan 8.280 nan 0.000 0.513 58 M N -1.700 117.973 119.600 0.121 0.000 2.948 58 M HA 0.352 4.833 4.480 0.000 0.000 0.278 58 M C -0.973 175.315 176.300 -0.020 0.000 1.293 58 M CA -0.950 54.367 55.300 0.028 0.000 0.777 58 M CB 1.561 34.216 32.600 0.092 0.000 1.713 58 M HN -0.197 nan 8.290 nan 0.000 0.444 59 I N 1.870 122.400 120.570 -0.067 0.000 2.352 59 I HA 0.498 4.668 4.170 0.000 0.000 0.303 59 I C -0.343 175.567 176.117 -0.346 0.000 1.194 59 I CA 0.049 61.275 61.300 -0.124 0.000 1.518 59 I CB -0.653 37.298 38.000 -0.082 0.000 1.489 59 I HN 0.694 nan 8.210 nan 0.000 0.702 60 A N 4.506 127.032 122.820 -0.491 0.000 2.572 60 A HA 0.627 4.947 4.320 0.000 0.000 0.303 60 A C -1.099 176.215 177.584 -0.450 0.000 1.059 60 A CA -0.768 50.597 52.037 -1.120 0.000 0.788 60 A CB 0.706 19.247 19.000 -0.766 0.000 1.282 60 A HN 0.759 nan 8.150 nan 0.000 0.397 61 H N -0.787 118.068 119.070 -0.359 0.000 2.977 61 H HA 0.757 5.313 4.556 0.000 0.000 0.350 61 H C 0.918 176.424 175.328 0.297 0.000 1.238 61 H CA -0.253 55.825 56.048 0.050 0.000 1.124 61 H CB 1.015 30.805 29.762 0.046 0.000 1.866 61 H HN 0.686 nan 8.280 nan 0.000 0.550 62 S N -0.575 115.367 115.700 0.404 0.000 2.453 62 S HA -0.112 4.358 4.470 0.000 0.000 0.231 62 S C 1.025 175.858 174.600 0.389 0.000 1.005 62 S CA 0.871 59.264 58.200 0.323 0.000 0.949 62 S CB -0.220 63.064 63.200 0.140 0.000 0.774 62 S HN 0.645 nan 8.310 nan 0.000 0.510 63 E N 1.298 121.790 120.200 0.486 0.000 2.481 63 E HA 0.146 4.496 4.350 0.000 0.000 0.195 63 E C 1.928 178.802 176.600 0.457 0.000 1.047 63 E CA 0.604 57.248 56.400 0.407 0.000 0.867 63 E CB -0.473 29.405 29.700 0.297 0.000 0.858 63 E HN 0.684 nan 8.360 nan 0.000 0.513 64 G N 0.748 109.859 108.800 0.518 0.000 2.448 64 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 64 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 64 G C 1.736 176.811 174.900 0.291 0.000 1.135 64 G CA 0.399 45.735 45.100 0.394 0.000 0.784 64 G HN 0.162 nan 8.290 nan 0.000 0.543 65 V N 1.702 121.826 119.914 0.351 0.000 2.295 65 V HA -0.164 3.956 4.120 0.000 0.000 0.246 65 V C 2.562 178.872 176.094 0.360 0.000 1.049 65 V CA 2.273 64.780 62.300 0.345 0.000 1.024 65 V CB -0.565 31.486 31.823 0.381 0.000 0.648 65 V HN 0.302 nan 8.190 nan 0.000 0.447 66 D N 1.100 121.689 120.400 0.315 0.000 2.092 66 D HA -0.161 4.479 4.640 0.000 0.000 0.193 66 D C 2.211 178.663 176.300 0.253 0.000 0.994 66 D CA 1.724 55.895 54.000 0.285 0.000 0.828 66 D CB -0.565 40.377 40.800 0.237 0.000 0.963 66 D HN 0.428 nan 8.370 nan 0.000 0.450 67 A N 0.227 123.188 122.820 0.235 0.000 1.883 67 A HA -0.188 4.132 4.320 0.000 0.000 0.217 67 A C 2.097 179.755 177.584 0.122 0.000 1.186 67 A CA 1.352 53.496 52.037 0.178 0.000 0.624 67 A CB -1.081 18.041 19.000 0.202 0.000 0.822 67 A HN 0.286 nan 8.150 nan 0.000 0.444 68 F N 0.987 120.931 119.950 -0.010 0.000 2.102 68 F HA -0.019 4.508 4.527 0.000 0.000 0.298 68 F C 2.505 178.220 175.800 -0.142 0.000 1.105 68 F CA 1.118 59.043 58.000 -0.124 0.000 1.239 68 F CB -0.619 38.278 39.000 -0.172 0.000 0.991 68 F HN 0.240 nan 8.300 nan 0.000 0.474 69 A N 0.723 123.466 122.820 -0.128 0.000 1.940 69 A HA -0.197 4.123 4.320 0.000 0.000 0.219 69 A C 2.360 179.671 177.584 -0.455 0.000 1.176 69 A CA 1.727 53.596 52.037 -0.280 0.000 0.631 69 A CB -0.745 18.381 19.000 0.210 0.000 0.814 69 A HN 0.475 nan 8.150 nan 0.000 0.446 70 R N -1.472 118.991 120.500 -0.062 0.000 2.096 70 R HA -0.084 4.256 4.340 0.000 0.000 0.235 70 R C 2.045 178.266 176.300 -0.132 0.000 1.127 70 R CA 1.414 57.563 56.100 0.082 0.000 0.968 70 R CB -0.415 29.988 30.300 0.173 0.000 0.861 70 R HN 0.472 nan 8.270 nan 0.000 0.440 71 L N -0.057 121.017 121.223 -0.250 0.000 2.068 71 L HA 0.029 4.369 4.340 0.000 0.000 0.204 71 L C 2.144 178.752 176.870 -0.437 0.000 1.076 71 L CA 1.739 56.409 54.840 -0.282 0.000 0.753 71 L CB -0.339 41.573 42.059 -0.245 0.000 0.910 71 L HN 0.088 nan 8.230 nan 0.000 0.439 72 A N -1.210 121.169 122.820 -0.736 0.000 1.943 72 A HA 0.179 4.499 4.320 0.000 0.000 0.213 72 A C 2.363 179.518 177.584 -0.716 0.000 1.181 72 A CA 0.972 52.512 52.037 -0.829 0.000 0.653 72 A CB -0.886 17.226 19.000 -1.480 0.000 0.833 72 A HN 0.421 nan 8.150 nan 0.000 0.451 73 A N 0.756 123.046 122.820 -0.885 0.000 1.908 73 A HA -0.070 4.250 4.320 0.000 0.000 0.218 73 A C 0.099 177.325 177.584 -0.596 0.000 1.181 73 A CA 1.995 53.522 52.037 -0.849 0.000 0.627 73 A CB -1.721 16.370 19.000 -1.515 0.000 0.818 73 A HN 0.435 nan 8.150 nan 0.000 0.445 74 P HA -0.140 nan 4.420 nan 0.000 0.219 74 P C 1.329 178.535 177.300 -0.157 0.000 1.146 74 P CA 1.047 64.012 63.100 -0.224 0.000 0.808 74 P CB 0.005 31.630 31.700 -0.126 0.000 0.779 75 Q N -1.311 118.365 119.800 -0.206 0.000 2.398 75 Q HA 0.133 4.473 4.340 0.000 0.000 0.204 75 Q C 1.834 177.756 176.000 -0.129 0.000 0.932 75 Q CA 0.711 56.426 55.803 -0.146 0.000 0.916 75 Q CB -0.160 28.489 28.738 -0.148 0.000 1.024 75 Q HN 0.376 nan 8.270 nan 0.000 0.504 76 L N 0.012 121.144 121.223 -0.153 0.000 2.529 76 L HA 0.118 4.458 4.340 0.000 0.000 0.223 76 L C 0.709 177.560 176.870 -0.031 0.000 1.113 76 L CA -0.028 54.761 54.840 -0.086 0.000 0.861 76 L CB 0.047 42.078 42.059 -0.048 0.000 1.012 76 L HN 0.026 nan 8.230 nan 0.000 0.461 77 L N 0.584 121.789 121.223 -0.031 0.000 2.453 77 L HA 0.198 4.538 4.340 0.000 0.000 0.272 77 L C 1.371 178.237 176.870 -0.006 0.000 1.182 77 L CA 0.682 55.528 54.840 0.011 0.000 0.858 77 L CB 0.411 42.487 42.059 0.029 0.000 1.120 77 L HN 0.334 nan 8.230 nan 0.000 0.474 78 G N 1.843 110.644 108.800 0.002 0.000 2.176 78 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 78 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 78 G C 0.060 174.939 174.900 -0.035 0.000 0.979 78 G CA -0.083 45.010 45.100 -0.012 0.000 0.641 78 G HN 0.546 nan 8.290 nan 0.000 0.530 79 Q N 0.419 120.188 119.800 -0.052 0.000 2.205 79 Q HA 0.576 4.916 4.340 0.000 0.000 0.249 79 Q C -0.528 175.403 176.000 -0.115 0.000 0.948 79 Q CA -0.574 55.173 55.803 -0.093 0.000 0.895 79 Q CB 1.096 29.763 28.738 -0.119 0.000 1.249 79 Q HN 0.158 nan 8.270 nan 0.000 0.458 80 D N 2.240 122.552 120.400 -0.146 0.000 2.380 80 D HA 0.179 4.819 4.640 0.000 0.000 0.230 80 D C -1.862 174.290 176.300 -0.248 0.000 1.154 80 D CA -1.967 51.941 54.000 -0.152 0.000 0.859 80 D CB 1.149 41.873 40.800 -0.126 0.000 1.045 80 D HN 0.315 nan 8.370 nan 0.000 0.495 81 P HA -0.014 nan 4.420 nan 0.000 0.231 81 P C 1.066 178.195 177.300 -0.285 0.000 1.168 81 P CA 0.370 63.229 63.100 -0.401 0.000 0.779 81 P CB 0.480 32.124 31.700 -0.094 0.000 0.844 82 R N 0.046 120.437 120.500 -0.182 0.000 2.152 82 R HA -0.027 4.313 4.340 0.000 0.000 0.232 82 R C 1.267 177.424 176.300 -0.239 0.000 1.117 82 R CA 0.773 56.772 56.100 -0.168 0.000 0.981 82 R CB -0.460 29.768 30.300 -0.119 0.000 0.870 82 R HN 0.402 nan 8.270 nan 0.000 0.451 83 Q N 1.684 121.336 119.800 -0.248 0.000 3.026 83 Q HA 0.034 4.374 4.340 0.000 0.000 0.258 83 Q C 1.357 177.185 176.000 -0.287 0.000 1.388 83 Q CA -0.157 55.502 55.803 -0.240 0.000 1.000 83 Q CB 0.826 29.449 28.738 -0.192 0.000 1.634 83 Q HN 0.245 nan 8.270 nan 0.000 0.571 84 V N -1.489 118.214 119.914 -0.352 0.000 2.392 84 V HA -0.259 3.861 4.120 0.000 0.000 0.249 84 V C 1.889 177.873 176.094 -0.185 0.000 1.059 84 V CA 2.035 64.123 62.300 -0.354 0.000 1.051 84 V CB -0.651 30.722 31.823 -0.750 0.000 0.658 84 V HN 0.553 nan 8.190 nan 0.000 0.455 85 A N 0.224 122.950 122.820 -0.158 0.000 1.970 85 A HA -0.022 4.298 4.320 0.000 0.000 0.216 85 A C 2.493 180.030 177.584 -0.079 0.000 1.170 85 A CA 1.361 53.353 52.037 -0.075 0.000 0.645 85 A CB -0.595 18.373 19.000 -0.053 0.000 0.816 85 A HN 0.550 nan 8.150 nan 0.000 0.447 86 R N -1.000 119.429 120.500 -0.118 0.000 2.075 86 R HA -0.110 4.230 4.340 0.000 0.000 0.232 86 R C 1.900 178.124 176.300 -0.127 0.000 1.126 86 R CA 1.673 57.702 56.100 -0.120 0.000 0.963 86 R CB -0.246 29.970 30.300 -0.140 0.000 0.858 86 R HN 0.375 nan 8.270 nan 0.000 0.435 87 M N 0.648 120.140 119.600 -0.180 0.000 2.132 87 M HA -0.140 4.340 4.480 0.000 0.000 0.263 87 M C 2.052 178.350 176.300 -0.003 0.000 1.065 87 M CA 1.485 56.678 55.300 -0.179 0.000 1.122 87 M CB -1.087 31.225 32.600 -0.479 0.000 1.365 87 M HN 0.257 nan 8.290 nan 0.000 0.411 88 E N 0.686 120.901 120.200 0.025 0.000 2.033 88 E HA -0.237 4.113 4.350 0.000 0.000 0.199 88 E C 2.107 178.719 176.600 0.021 0.000 1.011 88 E CA 1.647 58.078 56.400 0.051 0.000 0.815 88 E CB 0.010 29.739 29.700 0.048 0.000 0.755 88 E HN 0.450 nan 8.360 nan 0.000 0.451 89 R N -0.021 120.477 120.500 -0.004 0.000 2.152 89 R HA -0.146 4.194 4.340 0.000 0.000 0.232 89 R C 2.524 178.832 176.300 0.012 0.000 1.117 89 R CA 0.955 57.053 56.100 -0.004 0.000 0.981 89 R CB -0.360 29.924 30.300 -0.026 0.000 0.870 89 R HN 0.257 nan 8.270 nan 0.000 0.451 90 L N 0.859 122.079 121.223 -0.006 0.000 2.005 90 L HA -0.123 4.217 4.340 0.000 0.000 0.207 90 L C 2.139 179.045 176.870 0.060 0.000 1.072 90 L CA 1.743 56.588 54.840 0.010 0.000 0.744 90 L CB -0.396 41.637 42.059 -0.043 0.000 0.895 90 L HN 0.093 nan 8.230 nan 0.000 0.433 91 M N -0.583 119.053 119.600 0.060 0.000 2.073 91 M HA -0.247 4.233 4.480 0.000 0.000 0.258 91 M C 1.789 178.139 176.300 0.082 0.000 1.070 91 M CA 2.103 57.471 55.300 0.113 0.000 1.103 91 M CB -1.054 31.627 32.600 0.135 0.000 1.321 91 M HN 0.257 nan 8.290 nan 0.000 0.405 92 D N -0.950 119.474 120.400 0.040 0.000 2.309 92 D HA -0.152 4.488 4.640 0.000 0.000 0.212 92 D C 1.834 178.162 176.300 0.046 0.000 0.968 92 D CA 0.948 54.957 54.000 0.014 0.000 0.882 92 D CB -0.529 40.271 40.800 0.000 0.000 0.918 92 D HN 0.503 nan 8.370 nan 0.000 0.503 93 H N 0.181 119.238 119.070 -0.022 0.000 2.448 93 H HA 0.077 4.633 4.556 0.000 0.000 0.292 93 H C 2.069 177.379 175.328 -0.029 0.000 1.035 93 H CA 0.423 56.454 56.048 -0.028 0.000 1.349 93 H CB 0.254 29.995 29.762 -0.035 0.000 1.425 93 H HN 0.112 nan 8.280 nan 0.000 0.539 94 L N 0.931 122.124 121.223 -0.051 0.000 2.023 94 L HA -0.037 4.303 4.340 0.000 0.000 0.205 94 L C 1.117 177.924 176.870 -0.105 0.000 1.073 94 L CA 0.886 55.658 54.840 -0.112 0.000 0.745 94 L CB 0.051 42.061 42.059 -0.082 0.000 0.900 94 L HN 0.102 nan 8.230 nan 0.000 0.435 95 V N -2.940 116.962 119.914 -0.020 0.000 2.914 95 V HA 0.434 4.554 4.120 0.000 0.000 0.314 95 V C -0.794 175.273 176.094 -0.045 0.000 1.084 95 V CA -0.875 61.395 62.300 -0.050 0.000 0.963 95 V CB 1.883 33.680 31.823 -0.043 0.000 1.025 95 V HN 0.124 nan 8.190 nan 0.000 0.432 96 Q N 2.016 121.798 119.800 -0.029 0.000 2.222 96 Q HA 0.616 4.956 4.340 0.000 0.000 0.252 96 Q C 0.784 176.837 176.000 0.089 0.000 0.926 96 Q CA 0.250 56.057 55.803 0.007 0.000 0.899 96 Q CB 1.661 30.405 28.738 0.011 0.000 1.250 96 Q HN 1.648 nan 8.270 nan 0.000 0.441 97 G N 1.168 109.986 108.800 0.029 0.000 2.564 97 G HA2 -0.390 3.570 3.960 0.000 0.000 0.273 97 G HA3 -0.390 3.570 3.960 0.000 0.000 0.273 97 G C -0.346 174.571 174.900 0.027 0.000 1.242 97 G CA 0.392 45.503 45.100 0.018 0.000 0.951 97 G HN 1.001 nan 8.290 nan 0.000 0.564 98 H N -1.105 117.860 119.070 -0.175 0.000 2.776 98 H HA -0.160 4.396 4.556 0.000 0.000 0.300 98 H C 1.926 176.878 175.328 -0.626 0.000 1.161 98 H CA 1.880 57.702 56.048 -0.377 0.000 1.147 98 H CB -1.664 27.838 29.762 -0.434 0.000 1.366 98 H HN 1.642 nan 8.280 nan 0.000 0.397 99 G N 0.251 108.882 108.800 -0.281 0.000 2.469 99 G HA2 -0.376 3.585 3.960 0.000 0.000 0.220 99 G HA3 -0.376 3.585 3.960 0.000 0.000 0.220 99 G C 1.445 176.119 174.900 -0.377 0.000 1.136 99 G CA 1.262 46.185 45.100 -0.295 0.000 0.759 99 G HN 0.791 nan 8.290 nan 0.000 0.562 100 Y N 0.156 120.209 120.300 -0.412 0.000 2.256 100 Y HA 0.125 4.675 4.550 0.000 0.000 0.288 100 Y C 2.696 178.207 175.900 -0.649 0.000 1.155 100 Y CA 0.902 58.587 58.100 -0.692 0.000 1.203 100 Y CB -0.750 37.099 38.460 -1.018 0.000 0.980 100 Y HN 0.197 nan 8.280 nan 0.000 0.530 101 A N 0.760 122.902 122.820 -1.129 0.000 2.021 101 A HA 0.006 4.327 4.320 0.000 0.000 0.216 101 A C 2.093 179.417 177.584 -0.432 0.000 1.163 101 A CA 0.939 52.560 52.037 -0.693 0.000 0.676 101 A CB -0.368 18.141 19.000 -0.817 0.000 0.818 101 A HN 0.501 nan 8.150 nan 0.000 0.453 102 K N -0.063 119.921 120.400 -0.694 0.000 2.228 102 K HA 0.161 4.481 4.320 0.000 0.000 0.202 102 K C 2.160 178.724 176.600 -0.059 0.000 1.051 102 K CA 0.676 56.680 56.287 -0.471 0.000 0.960 102 K CB -0.179 31.981 32.500 -0.566 0.000 0.743 102 K HN 0.392 nan 8.250 nan 0.000 0.458 103 A N 2.660 125.408 122.820 -0.120 0.000 1.892 103 A HA -0.128 4.192 4.320 0.000 0.000 0.218 103 A C -0.445 177.157 177.584 0.029 0.000 1.188 103 A CA 1.420 53.432 52.037 -0.040 0.000 0.631 103 A CB -1.366 17.586 19.000 -0.081 0.000 0.822 103 A HN 0.180 nan 8.150 nan 0.000 0.447 104 P HA -0.088 nan 4.420 nan 0.000 0.219 104 P C 1.202 178.411 177.300 -0.153 0.000 1.150 104 P CA 0.812 63.903 63.100 -0.015 0.000 0.814 104 P CB -0.252 31.442 31.700 -0.010 0.000 0.787 105 F N 1.357 121.212 119.950 -0.159 0.000 2.069 105 F HA -0.192 4.335 4.527 0.000 0.000 0.298 105 F C 2.349 177.663 175.800 -0.810 0.000 1.113 105 F CA 2.107 59.839 58.000 -0.446 0.000 1.214 105 F CB -1.377 37.494 39.000 -0.215 0.000 0.978 105 F HN -0.024 nan 8.300 nan 0.000 0.474 106 D N 0.015 120.353 120.400 -0.103 0.000 2.149 106 D HA -0.202 4.438 4.640 0.000 0.000 0.198 106 D C 2.119 178.536 176.300 0.195 0.000 0.990 106 D CA 1.418 55.484 54.000 0.109 0.000 0.839 106 D CB -0.232 40.693 40.800 0.209 0.000 0.948 106 D HN 0.184 nan 8.370 nan 0.000 0.460 107 A N 0.204 123.073 122.820 0.082 0.000 1.930 107 A HA 0.130 4.450 4.320 0.000 0.000 0.217 107 A C 2.350 179.990 177.584 0.093 0.000 1.175 107 A CA 1.864 53.972 52.037 0.119 0.000 0.627 107 A CB -0.895 18.125 19.000 0.034 0.000 0.815 107 A HN 0.318 nan 8.150 nan 0.000 0.443 108 A N -1.043 121.730 122.820 -0.078 0.000 1.969 108 A HA 0.089 4.409 4.320 0.000 0.000 0.218 108 A C 1.819 179.453 177.584 0.082 0.000 1.169 108 A CA 1.354 53.350 52.037 -0.069 0.000 0.635 108 A CB -0.628 18.249 19.000 -0.206 0.000 0.810 108 A HN 0.426 nan 8.150 nan 0.000 0.445 109 F N -2.002 118.017 119.950 0.115 0.000 2.163 109 F HA -0.041 4.486 4.527 0.000 0.000 0.297 109 F C 2.005 177.796 175.800 -0.015 0.000 1.094 109 F CA -0.156 57.859 58.000 0.025 0.000 1.290 109 F CB -1.304 37.680 39.000 -0.027 0.000 1.017 109 F HN 0.362 nan 8.300 nan 0.000 0.483 110 W N 0.746 122.148 121.300 0.171 0.000 2.363 110 W HA -0.187 4.473 4.660 0.000 0.000 0.296 110 W C 2.378 178.904 176.519 0.013 0.000 1.212 110 W CA 1.418 58.802 57.345 0.065 0.000 1.260 110 W CB -0.510 28.967 29.460 0.029 0.000 1.131 110 W HN -0.043 nan 8.180 nan 0.000 0.530 111 D N 0.369 120.912 120.400 0.239 0.000 2.104 111 D HA -0.191 4.449 4.640 0.000 0.000 0.194 111 D C 1.898 178.254 176.300 0.093 0.000 0.994 111 D CA 1.614 55.687 54.000 0.121 0.000 0.830 111 D CB -0.376 40.479 40.800 0.091 0.000 0.959 111 D HN 0.110 nan 8.370 nan 0.000 0.452 112 I N -0.035 120.603 120.570 0.113 0.000 2.252 112 I HA -0.212 3.958 4.170 0.000 0.000 0.245 112 I C 2.375 178.515 176.117 0.038 0.000 1.102 112 I CA 0.389 61.739 61.300 0.082 0.000 1.385 112 I CB -0.166 37.905 38.000 0.118 0.000 1.064 112 I HN 0.093 nan 8.210 nan 0.000 0.414 113 L N 1.085 122.321 121.223 0.022 0.000 2.042 113 L HA -0.118 4.222 4.340 0.000 0.000 0.210 113 L C 2.339 179.205 176.870 -0.007 0.000 1.076 113 L CA 2.258 57.080 54.840 -0.030 0.000 0.749 113 L CB -1.223 40.767 42.059 -0.115 0.000 0.893 113 L HN 0.210 nan 8.230 nan 0.000 0.432 114 G N -1.460 107.353 108.800 0.022 0.000 2.446 114 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 114 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 114 G C 1.456 176.341 174.900 -0.025 0.000 1.168 114 G CA 0.848 45.939 45.100 -0.015 0.000 0.771 114 G HN 0.561 nan 8.290 nan 0.000 0.551 115 Q N 0.101 119.898 119.800 -0.004 0.000 2.119 115 Q HA 0.097 4.437 4.340 0.000 0.000 0.201 115 Q C 2.923 178.919 176.000 -0.005 0.000 0.972 115 Q CA 1.115 56.918 55.803 -0.001 0.000 0.847 115 Q CB -0.196 28.552 28.738 0.017 0.000 0.903 115 Q HN 0.488 nan 8.270 nan 0.000 0.433 116 A N 0.775 123.591 122.820 -0.007 0.000 2.014 116 A HA -0.112 4.208 4.320 0.000 0.000 0.218 116 A C 2.161 179.733 177.584 -0.020 0.000 1.163 116 A CA 1.585 53.614 52.037 -0.013 0.000 0.652 116 A CB -0.455 18.534 19.000 -0.018 0.000 0.808 116 A HN 0.469 nan 8.150 nan 0.000 0.449 117 T N -4.782 109.756 114.554 -0.026 0.000 3.044 117 T HA 0.394 4.744 4.350 0.000 0.000 0.250 117 T C 1.364 176.042 174.700 -0.035 0.000 1.081 117 T CA 1.042 63.123 62.100 -0.031 0.000 1.040 117 T CB 0.058 68.905 68.868 -0.036 0.000 0.962 117 T HN 1.612 nan 8.240 nan 0.000 0.506 118 G N 1.294 110.072 108.800 -0.035 0.000 2.160 118 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 118 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 118 G C -0.277 174.584 174.900 -0.065 0.000 1.008 118 G CA -0.057 45.020 45.100 -0.038 0.000 0.724 118 G HN 0.632 nan 8.290 nan 0.000 0.514 119 Q N -0.217 119.525 119.800 -0.095 0.000 2.375 119 Q HA 0.474 4.814 4.340 0.000 0.000 0.271 119 Q C -2.498 173.358 176.000 -0.240 0.000 1.074 119 Q CA -1.917 53.780 55.803 -0.177 0.000 0.808 119 Q CB 2.895 31.527 28.738 -0.176 0.000 1.327 119 Q HN 0.253 nan 8.270 nan 0.000 0.441 120 P HA 0.025 nan 4.420 nan 0.000 0.269 120 P C 0.786 177.744 177.300 -0.570 0.000 1.215 120 P CA -0.100 62.710 63.100 -0.483 0.000 0.780 120 P CB 0.946 32.224 31.700 -0.703 0.000 0.898 121 V N 2.100 121.635 119.914 -0.631 0.000 2.490 121 V HA -0.204 3.916 4.120 0.000 0.000 0.250 121 V C 2.360 178.335 176.094 -0.197 0.000 1.061 121 V CA 1.949 63.986 62.300 -0.437 0.000 1.064 121 V CB -1.466 30.032 31.823 -0.540 0.000 0.670 121 V HN 0.728 nan 8.190 nan 0.000 0.461 122 W N -0.465 120.848 121.300 0.022 0.000 2.350 122 W HA -0.286 4.374 4.660 0.000 0.000 0.289 122 W C 2.147 178.718 176.519 0.088 0.000 1.215 122 W CA 1.479 58.908 57.345 0.141 0.000 1.236 122 W CB -0.997 28.604 29.460 0.236 0.000 1.130 122 W HN 0.329 nan 8.180 nan 0.000 0.541 123 M N 2.020 121.470 119.600 -0.250 0.000 2.132 123 M HA -0.041 4.439 4.480 0.000 0.000 0.263 123 M C 2.025 178.337 176.300 0.021 0.000 1.065 123 M CA 1.852 57.044 55.300 -0.179 0.000 1.122 123 M CB -0.810 31.460 32.600 -0.550 0.000 1.365 123 M HN 0.013 nan 8.290 nan 0.000 0.411 124 L N -0.838 120.404 121.223 0.033 0.000 2.478 124 L HA -0.040 4.300 4.340 0.000 0.000 0.223 124 L C 1.413 178.440 176.870 0.262 0.000 1.140 124 L CA -0.129 54.819 54.840 0.180 0.000 0.842 124 L CB -0.542 41.692 42.059 0.292 0.000 0.953 124 L HN 0.247 nan 8.230 nan 0.000 0.452 125 L N -0.517 120.803 121.223 0.161 0.000 2.567 125 L HA 0.237 4.577 4.340 0.000 0.000 0.225 125 L C 1.498 178.461 176.870 0.154 0.000 1.119 125 L CA 1.108 56.017 54.840 0.114 0.000 0.871 125 L CB -0.151 41.930 42.059 0.036 0.000 1.036 125 L HN 0.323 nan 8.230 nan 0.000 0.459 126 G N -2.431 106.477 108.800 0.180 0.000 2.672 126 G HA2 0.251 4.211 3.960 0.000 0.000 0.197 126 G HA3 0.251 4.211 3.960 0.000 0.000 0.197 126 G C 0.571 175.588 174.900 0.195 0.000 0.995 126 G CA -0.180 45.018 45.100 0.162 0.000 0.754 126 G HN 0.750 nan 8.290 nan 0.000 0.505 127 G N -0.620 108.364 108.800 0.307 0.000 2.354 127 G HA2 0.402 4.362 3.960 0.000 0.000 0.582 127 G HA3 0.402 4.362 3.960 0.000 0.000 0.582 127 G C -0.820 174.292 174.900 0.354 0.000 1.316 127 G CA 0.055 45.399 45.100 0.407 0.000 0.995 127 G HN 0.850 nan 8.290 nan 0.000 0.573 128 K N 0.369 120.822 120.400 0.087 0.000 2.183 128 K HA 0.492 4.812 4.320 0.000 0.000 0.272 128 K C 0.629 177.128 176.600 -0.168 0.000 1.113 128 K CA -0.575 55.502 56.287 -0.351 0.000 0.949 128 K CB 0.091 32.059 32.500 -0.886 0.000 1.365 128 K HN 0.244 nan 8.250 nan 0.000 0.420 129 L N 3.123 124.284 121.223 -0.104 0.000 2.529 129 L HA 0.174 4.514 4.340 0.000 0.000 0.223 129 L C 0.100 176.912 176.870 -0.097 0.000 1.113 129 L CA 0.383 55.185 54.840 -0.062 0.000 0.861 129 L CB 0.475 42.525 42.059 -0.014 0.000 1.012 129 L HN 0.617 nan 8.230 nan 0.000 0.461 130 C N -0.533 118.675 119.300 -0.153 0.000 2.516 130 C HA 0.436 4.896 4.460 0.000 0.000 0.338 130 C C -0.558 174.293 174.990 -0.232 0.000 1.132 130 C CA -1.096 57.820 59.018 -0.171 0.000 1.310 130 C CB 0.607 28.246 27.740 -0.169 0.000 1.898 130 C HN 0.317 nan 8.230 nan 0.000 0.452 131 D N 3.055 123.336 120.400 -0.197 0.000 2.500 131 D HA 0.508 5.148 4.640 0.000 0.000 0.219 131 D C 0.453 176.584 176.300 -0.281 0.000 1.137 131 D CA 1.508 55.400 54.000 -0.181 0.000 0.946 131 D CB 0.071 40.829 40.800 -0.071 0.000 1.022 131 D HN 1.353 nan 8.370 nan 0.000 0.518 132 G N 2.453 110.878 108.800 -0.625 0.000 3.439 132 G HA2 0.235 4.195 3.960 0.000 0.000 0.684 132 G HA3 0.235 4.195 3.960 0.000 0.000 0.684 132 G C -0.018 174.555 174.900 -0.545 0.000 1.005 132 G CA -0.510 43.919 45.100 -1.119 0.000 0.837 132 G HN 0.711 nan 8.290 nan 0.000 0.470 133 A N 5.131 127.681 122.820 -0.450 0.000 2.401 133 A HA 0.842 5.162 4.320 0.000 0.000 0.259 133 A C -1.330 176.125 177.584 -0.214 0.000 1.103 133 A CA -1.094 50.785 52.037 -0.264 0.000 0.789 133 A CB 0.416 19.296 19.000 -0.200 0.000 1.035 133 A HN 0.577 nan 8.150 nan 0.000 0.491 134 P HA 0.302 nan 4.420 nan 0.000 0.272 134 P C -0.376 176.891 177.300 -0.055 0.000 1.223 134 P CA 0.230 63.262 63.100 -0.113 0.000 0.784 134 P CB 0.507 32.159 31.700 -0.080 0.000 0.923 135 M N 1.584 121.166 119.600 -0.030 0.000 2.761 135 M HA 0.496 4.976 4.480 0.000 0.000 0.305 135 M C -0.694 175.701 176.300 0.158 0.000 1.235 135 M CA -0.856 54.474 55.300 0.050 0.000 0.850 135 M CB 1.837 34.476 32.600 0.064 0.000 1.744 135 M HN 0.361 nan 8.290 nan 0.000 0.480 136 Y N -1.456 118.890 120.300 0.077 0.000 2.549 136 Y HA 0.815 5.365 4.550 0.000 0.000 0.339 136 Y C -1.038 174.817 175.900 -0.075 0.000 1.053 136 Y CA -1.292 56.803 58.100 -0.009 0.000 1.105 136 Y CB 1.081 39.537 38.460 -0.007 0.000 1.258 136 Y HN 0.408 nan 8.280 nan 0.000 0.478 137 R N 1.754 122.199 120.500 -0.091 0.000 2.589 137 R HA 0.459 4.799 4.340 0.000 0.000 0.293 137 R C -1.217 175.219 176.300 0.226 0.000 0.963 137 R CA -1.222 54.761 56.100 -0.194 0.000 0.905 137 R CB 2.408 32.301 30.300 -0.678 0.000 1.144 137 R HN 0.808 nan 8.270 nan 0.000 0.459 138 V N 2.390 122.449 119.914 0.241 0.000 2.470 138 V HA 0.558 4.678 4.120 0.000 0.000 0.276 138 V C -0.546 175.670 176.094 0.203 0.000 1.040 138 V CA 0.128 62.600 62.300 0.288 0.000 1.008 138 V CB 0.498 32.524 31.823 0.339 0.000 0.990 138 V HN 0.852 nan 8.190 nan 0.000 0.477 139 A N 7.990 130.924 122.820 0.189 0.000 2.589 139 A HA 0.975 5.295 4.320 0.000 0.000 0.296 139 A C -3.180 174.439 177.584 0.059 0.000 1.062 139 A CA -1.064 51.049 52.037 0.126 0.000 0.686 139 A CB 2.410 21.471 19.000 0.103 0.000 1.282 139 A HN 0.719 nan 8.150 nan 0.000 0.404 140 P HA 0.521 nan 4.420 nan 0.000 0.302 140 P C -1.523 175.790 177.300 0.022 0.000 1.364 140 P CA -0.411 62.716 63.100 0.044 0.000 1.045 140 P CB 2.060 33.785 31.700 0.042 0.000 1.368 141 Q N 2.059 121.876 119.800 0.029 0.000 2.636 141 Q HA 0.416 4.756 4.340 0.000 0.000 0.233 141 Q C -0.346 175.660 176.000 0.009 0.000 1.143 141 Q CA -0.217 55.595 55.803 0.014 0.000 0.969 141 Q CB 0.449 29.196 28.738 0.015 0.000 1.185 141 Q HN 0.338 nan 8.270 nan 0.000 0.546 142 R N 0.384 120.884 120.500 0.001 0.000 3.519 142 R HA 0.443 4.783 4.340 0.000 0.000 0.258 142 R C -0.685 175.609 176.300 -0.009 0.000 1.147 142 R CA -0.449 55.650 56.100 -0.001 0.000 0.950 142 R CB 0.995 31.295 30.300 0.001 0.000 1.538 142 R HN 0.447 nan 8.270 nan 0.000 0.427 143 S N -0.439 115.254 115.700 -0.011 0.000 2.625 143 S HA 0.006 4.476 4.470 0.000 0.000 0.258 143 S C 0.773 175.362 174.600 -0.018 0.000 1.256 143 S CA 0.018 58.210 58.200 -0.014 0.000 0.983 143 S CB 0.749 63.941 63.200 -0.013 0.000 1.032 143 S HN 0.543 nan 8.310 nan 0.000 0.572 144 E N -0.201 119.988 120.200 -0.019 0.000 2.102 144 E HA 0.053 4.403 4.350 0.000 0.000 0.190 144 E C 2.036 178.622 176.600 -0.023 0.000 0.971 144 E CA 0.872 57.260 56.400 -0.021 0.000 0.821 144 E CB -0.306 29.383 29.700 -0.019 0.000 0.777 144 E HN 0.639 nan 8.360 nan 0.000 0.460 145 A N 1.222 124.030 122.820 -0.020 0.000 1.929 145 A HA -0.125 4.195 4.320 0.000 0.000 0.216 145 A C 1.901 179.471 177.584 -0.025 0.000 1.176 145 A CA 1.168 53.193 52.037 -0.020 0.000 0.628 145 A CB -0.335 18.655 19.000 -0.017 0.000 0.816 145 A HN 0.201 nan 8.150 nan 0.000 0.444 146 E N -0.844 119.342 120.200 -0.023 0.000 2.208 146 E HA -0.092 4.258 4.350 0.000 0.000 0.193 146 E C 1.875 178.455 176.600 -0.033 0.000 0.988 146 E CA 1.342 57.727 56.400 -0.026 0.000 0.828 146 E CB -0.138 29.551 29.700 -0.018 0.000 0.763 146 E HN 0.575 nan 8.360 nan 0.000 0.478 147 T N 0.530 115.063 114.554 -0.035 0.000 2.770 147 T HA -0.118 4.232 4.350 0.000 0.000 0.263 147 T C 1.840 176.500 174.700 -0.067 0.000 1.039 147 T CA 0.960 63.031 62.100 -0.049 0.000 1.142 147 T CB -0.102 68.739 68.868 -0.046 0.000 0.868 147 T HN 0.078 nan 8.240 nan 0.000 0.435 148 R N 0.808 121.276 120.500 -0.053 0.000 2.127 148 R HA -0.040 4.300 4.340 0.000 0.000 0.238 148 R C 2.347 178.618 176.300 -0.048 0.000 1.134 148 R CA 1.391 57.460 56.100 -0.050 0.000 0.975 148 R CB -0.288 29.992 30.300 -0.033 0.000 0.865 148 R HN 0.371 nan 8.270 nan 0.000 0.447 149 A N 0.041 122.833 122.820 -0.046 0.000 1.935 149 A HA -0.088 4.232 4.320 0.000 0.000 0.214 149 A C 1.942 179.483 177.584 -0.072 0.000 1.178 149 A CA 1.029 53.038 52.037 -0.047 0.000 0.640 149 A CB -0.308 18.668 19.000 -0.040 0.000 0.825 149 A HN 0.465 nan 8.150 nan 0.000 0.447 150 E N -0.116 120.033 120.200 -0.085 0.000 2.152 150 E HA -0.060 4.290 4.350 0.000 0.000 0.192 150 E C 1.807 178.324 176.600 -0.138 0.000 0.983 150 E CA 0.542 56.863 56.400 -0.133 0.000 0.818 150 E CB -0.098 29.551 29.700 -0.086 0.000 0.758 150 E HN 0.634 nan 8.360 nan 0.000 0.467 151 L N 0.147 121.304 121.223 -0.110 0.000 2.156 151 L HA -0.074 4.266 4.340 0.000 0.000 0.208 151 L C 2.595 179.459 176.870 -0.011 0.000 1.095 151 L CA 0.819 55.569 54.840 -0.150 0.000 0.770 151 L CB -0.375 41.491 42.059 -0.322 0.000 0.914 151 L HN 0.145 nan 8.230 nan 0.000 0.439 152 A N 1.279 124.086 122.820 -0.021 0.000 1.972 152 A HA -0.207 4.113 4.320 0.000 0.000 0.219 152 A C 2.376 179.978 177.584 0.031 0.000 1.169 152 A CA 1.717 53.765 52.037 0.018 0.000 0.635 152 A CB -0.466 18.532 19.000 -0.003 0.000 0.810 152 A HN 0.547 nan 8.150 nan 0.000 0.446 153 R N -2.146 118.335 120.500 -0.032 0.000 2.119 153 R HA -0.031 4.309 4.340 0.000 0.000 0.222 153 R C 1.819 178.138 176.300 0.032 0.000 1.088 153 R CA 1.260 57.332 56.100 -0.046 0.000 0.984 153 R CB -0.638 29.583 30.300 -0.131 0.000 0.884 153 R HN 0.483 nan 8.270 nan 0.000 0.447 154 H N 1.171 120.333 119.070 0.153 0.000 2.363 154 H HA 0.028 4.585 4.556 0.000 0.000 0.301 154 H C 2.029 177.596 175.328 0.398 0.000 1.074 154 H CA 1.479 57.701 56.048 0.291 0.000 1.354 154 H CB -0.165 29.777 29.762 0.300 0.000 1.397 154 H HN 0.246 nan 8.280 nan 0.000 0.516 155 R N 0.695 121.459 120.500 0.439 0.000 2.080 155 R HA -0.138 4.202 4.340 0.000 0.000 0.236 155 R C 2.415 178.829 176.300 0.190 0.000 1.137 155 R CA 1.511 57.804 56.100 0.322 0.000 0.943 155 R CB -0.230 30.216 30.300 0.244 0.000 0.846 155 R HN 0.258 nan 8.270 nan 0.000 0.431 156 A N 0.523 123.428 122.820 0.141 0.000 1.940 156 A HA -0.137 4.183 4.320 0.000 0.000 0.219 156 A C 2.247 179.873 177.584 0.070 0.000 1.176 156 A CA 1.827 53.913 52.037 0.081 0.000 0.631 156 A CB -0.732 18.301 19.000 0.056 0.000 0.814 156 A HN 0.561 nan 8.150 nan 0.000 0.446 157 A N -2.248 120.651 122.820 0.131 0.000 2.209 157 A HA 0.389 4.709 4.320 0.000 0.000 0.212 157 A C 1.760 179.310 177.584 -0.056 0.000 1.158 157 A CA 1.408 53.506 52.037 0.102 0.000 0.742 157 A CB -0.720 18.442 19.000 0.270 0.000 0.790 157 A HN 1.894 nan 8.150 nan 0.000 0.472 158 G N -2.966 105.807 108.800 -0.044 0.000 2.175 158 G HA2 -0.190 3.770 3.960 0.000 0.000 0.182 158 G HA3 -0.190 3.770 3.960 0.000 0.000 0.182 158 G C -0.133 174.606 174.900 -0.268 0.000 1.003 158 G CA -0.131 44.852 45.100 -0.194 0.000 0.666 158 G HN 0.358 nan 8.290 nan 0.000 0.506 159 Y N -0.392 119.915 120.300 0.012 0.000 2.304 159 Y HA 0.709 5.259 4.550 0.000 0.000 0.328 159 Y C 1.393 177.206 175.900 -0.145 0.000 1.123 159 Y CA -0.340 57.710 58.100 -0.084 0.000 1.218 159 Y CB 1.459 39.878 38.460 -0.069 0.000 1.207 159 Y HN 0.027 nan 8.280 nan 0.000 0.495 160 R N 0.299 120.701 120.500 -0.164 0.000 2.521 160 R HA 0.238 4.578 4.340 0.000 0.000 0.289 160 R C -0.908 175.158 176.300 -0.389 0.000 0.936 160 R CA 0.211 56.206 56.100 -0.174 0.000 1.089 160 R CB 0.661 30.918 30.300 -0.070 0.000 1.348 160 R HN 0.719 nan 8.270 nan 0.000 0.536 161 Q N -0.229 119.196 119.800 -0.624 0.000 2.356 161 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 161 Q C -1.255 174.284 176.000 -0.769 0.000 1.058 161 Q CA -0.665 54.843 55.803 -0.492 0.000 0.802 161 Q CB 2.608 31.273 28.738 -0.121 0.000 1.303 161 Q HN -0.079 nan 8.270 nan 0.000 0.444 162 F N 0.462 120.499 119.950 0.145 0.000 2.556 162 F HA 0.309 4.836 4.527 -0.000 0.000 0.314 162 F C -0.081 175.783 175.800 0.107 0.000 1.106 162 F CA -0.874 57.207 58.000 0.136 0.000 0.911 162 F CB 2.100 41.161 39.000 0.102 0.000 1.190 162 F HN 0.354 nan 8.300 nan 0.000 0.448 163 Q N 3.651 123.631 119.800 0.300 0.000 2.360 163 Q HA 0.494 4.834 4.340 0.000 0.000 0.254 163 Q C -0.895 175.202 176.000 0.162 0.000 0.975 163 Q CA -0.495 55.402 55.803 0.156 0.000 0.912 163 Q CB 0.916 29.714 28.738 0.101 0.000 1.212 163 Q HN 0.650 nan 8.270 nan 0.000 0.452 164 I N 4.487 125.129 120.570 0.119 0.000 2.347 164 I HA 0.148 4.318 4.170 0.000 0.000 0.294 164 I C 0.243 176.396 176.117 0.061 0.000 1.090 164 I CA -0.120 61.230 61.300 0.083 0.000 1.314 164 I CB 0.345 38.379 38.000 0.055 0.000 1.423 164 I HN 0.267 nan 8.210 nan 0.000 0.503 165 K N 6.663 127.090 120.400 0.045 0.000 2.349 165 K HA 0.390 4.710 4.320 0.000 0.000 0.289 165 K C -0.179 176.422 176.600 0.001 0.000 1.064 165 K CA -0.178 56.114 56.287 0.008 0.000 0.947 165 K CB 1.070 33.546 32.500 -0.040 0.000 1.007 165 K HN 0.573 nan 8.250 nan 0.000 0.478 166 V N -1.219 118.685 119.914 -0.017 0.000 3.105 166 V HA 0.850 4.970 4.120 0.000 0.000 0.311 166 V C 0.642 176.650 176.094 -0.143 0.000 1.282 166 V CA -0.098 62.207 62.300 0.009 0.000 1.065 166 V CB 1.341 33.273 31.823 0.183 0.000 1.136 166 V HN 0.828 nan 8.190 nan 0.000 0.469 167 G N -1.275 107.433 108.800 -0.153 0.000 2.229 167 G HA2 0.033 3.993 3.960 0.000 0.000 0.189 167 G HA3 0.033 3.993 3.960 0.000 0.000 0.189 167 G C 0.703 175.526 174.900 -0.128 0.000 1.000 167 G CA 0.682 45.488 45.100 -0.490 0.000 0.663 167 G HN 1.841 nan 8.290 nan 0.000 0.493 168 A N -0.555 122.283 122.820 0.031 0.000 2.140 168 A HA 0.567 4.887 4.320 0.000 0.000 0.209 168 A C 0.714 178.374 177.584 0.127 0.000 1.181 168 A CA 1.688 53.747 52.037 0.038 0.000 0.824 168 A CB 0.344 19.325 19.000 -0.031 0.000 0.879 168 A HN 0.713 nan 8.150 nan 0.000 0.480 169 D N -0.790 119.733 120.400 0.205 0.000 2.318 169 D HA 0.114 4.754 4.640 0.000 0.000 0.233 169 D C 0.844 177.235 176.300 0.152 0.000 1.348 169 D CA -0.637 53.449 54.000 0.142 0.000 0.983 169 D CB -0.191 40.604 40.800 -0.008 0.000 1.416 169 D HN 0.321 nan 8.370 nan 0.000 0.558 170 W N 3.426 124.820 121.300 0.156 0.000 2.308 170 W HA -0.248 4.412 4.660 0.000 0.000 0.301 170 W C 1.170 177.626 176.519 -0.105 0.000 1.220 170 W CA 1.144 58.429 57.345 -0.100 0.000 1.240 170 W CB -0.688 28.549 29.460 -0.372 0.000 1.142 170 W HN 0.491 nan 8.180 nan 0.000 0.521 171 Q N 1.368 120.517 119.800 -1.085 0.000 2.083 171 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 171 Q C 2.662 178.385 176.000 -0.462 0.000 0.969 171 Q CA 2.796 57.925 55.803 -1.124 0.000 0.838 171 Q CB -0.229 27.742 28.738 -1.278 0.000 0.900 171 Q HN 0.361 nan 8.270 nan 0.000 0.436 172 S N -0.459 115.059 115.700 -0.304 0.000 2.496 172 S HA -0.054 4.416 4.470 0.000 0.000 0.224 172 S C 1.103 175.660 174.600 -0.073 0.000 0.996 172 S CA 0.771 58.877 58.200 -0.156 0.000 0.927 172 S CB 0.048 63.178 63.200 -0.116 0.000 0.774 172 S HN 0.274 nan 8.310 nan 0.000 0.524 173 D N 2.048 122.438 120.400 -0.018 0.000 2.178 173 D HA 0.086 4.726 4.640 0.000 0.000 0.202 173 D C 1.761 178.073 176.300 0.020 0.000 0.974 173 D CA 0.721 54.775 54.000 0.090 0.000 0.841 173 D CB -0.350 40.646 40.800 0.327 0.000 0.953 173 D HN 0.433 nan 8.370 nan 0.000 0.478 174 I N 1.135 121.680 120.570 -0.043 0.000 2.163 174 I HA -0.268 3.902 4.170 0.000 0.000 0.243 174 I C 1.802 177.880 176.117 -0.064 0.000 1.085 174 I CA 1.182 62.447 61.300 -0.059 0.000 1.347 174 I CB -0.096 37.869 38.000 -0.059 0.000 1.044 174 I HN -0.094 nan 8.210 nan 0.000 0.408 175 D N 0.460 120.816 120.400 -0.072 0.000 2.144 175 D HA -0.142 4.498 4.640 0.000 0.000 0.199 175 D C 2.344 178.614 176.300 -0.050 0.000 0.984 175 D CA 1.101 55.064 54.000 -0.062 0.000 0.834 175 D CB -0.205 40.552 40.800 -0.072 0.000 0.955 175 D HN 0.291 nan 8.370 nan 0.000 0.465 176 R N 0.048 120.524 120.500 -0.041 0.000 2.075 176 R HA 0.003 4.343 4.340 0.000 0.000 0.232 176 R C 2.531 178.802 176.300 -0.048 0.000 1.126 176 R CA 0.656 56.738 56.100 -0.031 0.000 0.963 176 R CB -0.176 30.120 30.300 -0.006 0.000 0.858 176 R HN 0.225 nan 8.270 nan 0.000 0.435 177 I N 0.168 120.690 120.570 -0.081 0.000 2.202 177 I HA -0.247 3.923 4.170 0.000 0.000 0.242 177 I C 2.342 178.388 176.117 -0.118 0.000 1.091 177 I CA 1.292 62.495 61.300 -0.161 0.000 1.368 177 I CB -0.206 37.591 38.000 -0.338 0.000 1.058 177 I HN 0.087 nan 8.210 nan 0.000 0.410 178 R N 0.584 121.034 120.500 -0.083 0.000 2.152 178 R HA -0.088 4.252 4.340 0.000 0.000 0.232 178 R C 2.213 178.494 176.300 -0.031 0.000 1.117 178 R CA 1.355 57.428 56.100 -0.045 0.000 0.981 178 R CB -0.263 30.016 30.300 -0.034 0.000 0.870 178 R HN 0.379 nan 8.270 nan 0.000 0.451 179 A N -0.590 122.209 122.820 -0.035 0.000 2.095 179 A HA -0.062 4.258 4.320 0.000 0.000 0.212 179 A C 2.069 179.637 177.584 -0.026 0.000 1.162 179 A CA 0.525 52.545 52.037 -0.027 0.000 0.753 179 A CB -0.256 18.727 19.000 -0.029 0.000 0.840 179 A HN 0.478 nan 8.150 nan 0.000 0.468 180 C N -1.076 118.207 119.300 -0.028 0.000 2.527 180 C HA 0.296 4.756 4.460 0.000 0.000 0.280 180 C C 2.401 177.387 174.990 -0.007 0.000 1.353 180 C CA 0.521 59.524 59.018 -0.025 0.000 1.749 180 C CB -1.330 26.397 27.740 -0.022 0.000 2.088 180 C HN 0.554 nan 8.230 nan 0.000 0.508 181 L N 1.453 122.678 121.223 0.004 0.000 2.046 181 L HA -0.013 4.327 4.340 0.000 0.000 0.208 181 L C -0.503 176.389 176.870 0.036 0.000 1.077 181 L CA 1.567 56.429 54.840 0.036 0.000 0.747 181 L CB -1.444 40.644 42.059 0.049 0.000 0.896 181 L HN 0.266 nan 8.230 nan 0.000 0.432 182 P HA -0.084 nan 4.420 nan 0.000 0.237 182 P C 1.133 178.439 177.300 0.011 0.000 1.178 182 P CA 0.719 63.830 63.100 0.018 0.000 0.766 182 P CB 0.193 31.898 31.700 0.010 0.000 0.876 183 L N -1.898 119.325 121.223 -0.000 0.000 2.567 183 L HA 0.164 4.504 4.340 0.000 0.000 0.225 183 L C 0.862 177.724 176.870 -0.014 0.000 1.119 183 L CA 0.476 55.305 54.840 -0.018 0.000 0.871 183 L CB -0.744 41.288 42.059 -0.045 0.000 1.036 183 L HN -0.060 nan 8.230 nan 0.000 0.459 184 L N -0.067 121.170 121.223 0.023 0.000 2.360 184 L HA 0.369 4.710 4.340 0.000 0.000 0.271 184 L C 0.528 177.446 176.870 0.081 0.000 1.057 184 L CA -0.526 54.358 54.840 0.073 0.000 0.803 184 L CB 1.229 43.371 42.059 0.137 0.000 1.207 184 L HN 0.167 nan 8.230 nan 0.000 0.445 185 E N 1.615 121.877 120.200 0.104 0.000 2.259 185 E HA 0.412 4.762 4.350 0.000 0.000 0.257 185 E C -2.497 174.159 176.600 0.093 0.000 0.998 185 E CA -1.930 54.521 56.400 0.084 0.000 0.866 185 E CB 1.840 31.583 29.700 0.071 0.000 1.220 185 E HN 0.237 nan 8.360 nan 0.000 0.415 186 P HA 0.125 nan 4.420 nan 0.000 0.239 186 P C 1.021 178.354 177.300 0.055 0.000 1.188 186 P CA 0.826 63.961 63.100 0.060 0.000 0.794 186 P CB 0.179 31.906 31.700 0.044 0.000 0.937 187 G N -0.364 108.468 108.800 0.053 0.000 2.848 187 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 187 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 187 G C 0.411 175.341 174.900 0.050 0.000 1.152 187 G CA 0.158 45.282 45.100 0.041 0.000 0.789 187 G HN 0.267 nan 8.290 nan 0.000 0.531 188 E N -0.255 119.995 120.200 0.084 0.000 2.222 188 E HA 0.499 4.849 4.350 0.000 0.000 0.272 188 E C -0.668 176.000 176.600 0.113 0.000 0.982 188 E CA -0.500 55.967 56.400 0.111 0.000 0.842 188 E CB 1.449 31.277 29.700 0.214 0.000 1.144 188 E HN -0.023 nan 8.360 nan 0.000 0.397 189 K N 0.766 121.223 120.400 0.096 0.000 2.345 189 K HA 0.557 4.877 4.320 0.000 0.000 0.255 189 K C -1.324 175.369 176.600 0.155 0.000 0.934 189 K CA -0.538 55.809 56.287 0.100 0.000 0.801 189 K CB 2.037 34.564 32.500 0.045 0.000 1.137 189 K HN 0.472 nan 8.250 nan 0.000 0.424 190 A N 4.312 127.246 122.820 0.190 0.000 2.318 190 A HA 0.637 4.957 4.320 0.000 0.000 0.324 190 A C -0.431 177.272 177.584 0.198 0.000 1.170 190 A CA -0.884 51.284 52.037 0.218 0.000 0.810 190 A CB 0.470 19.601 19.000 0.218 0.000 1.198 190 A HN 0.774 nan 8.150 nan 0.000 0.484 191 M N 2.318 122.010 119.600 0.153 0.000 2.125 191 M HA 0.695 5.176 4.480 0.000 0.000 0.321 191 M C -0.355 176.029 176.300 0.139 0.000 0.983 191 M CA -0.517 54.865 55.300 0.137 0.000 0.934 191 M CB 1.634 34.251 32.600 0.027 0.000 1.542 191 M HN 0.600 nan 8.290 nan 0.000 0.424 192 A N 2.665 125.621 122.820 0.227 0.000 2.415 192 A HA 0.331 4.651 4.320 0.000 0.000 0.309 192 A C -0.675 176.991 177.584 0.137 0.000 1.356 192 A CA -0.297 51.852 52.037 0.185 0.000 0.998 192 A CB -0.147 18.995 19.000 0.237 0.000 1.145 192 A HN 0.796 nan 8.150 nan 0.000 0.545 193 D N 3.079 123.504 120.400 0.042 0.000 2.359 193 D HA 0.489 5.129 4.640 0.000 0.000 0.230 193 D C 0.948 177.156 176.300 -0.153 0.000 1.118 193 D CA 0.368 54.350 54.000 -0.030 0.000 0.844 193 D CB 1.505 42.301 40.800 -0.006 0.000 1.059 193 D HN 0.420 nan 8.370 nan 0.000 0.493 194 A N 3.976 126.578 122.820 -0.364 0.000 2.123 194 A HA 0.005 4.325 4.320 0.000 0.000 0.214 194 A C 1.080 178.423 177.584 -0.403 0.000 1.152 194 A CA 0.296 51.891 52.037 -0.737 0.000 0.728 194 A CB -0.584 17.432 19.000 -1.640 0.000 0.814 194 A HN 0.840 nan 8.150 nan 0.000 0.464 195 N N -0.455 118.123 118.700 -0.203 0.000 2.714 195 N HA -0.254 4.486 4.740 0.000 0.000 0.253 195 N C -0.080 175.369 175.510 -0.103 0.000 1.024 195 N CA 0.787 53.788 53.050 -0.082 0.000 0.726 195 N CB -1.232 37.331 38.487 0.127 0.000 0.908 195 N HN 0.606 nan 8.380 nan 0.000 0.542 196 Q N -4.170 115.540 119.800 -0.149 0.000 2.452 196 Q HA -0.256 4.084 4.340 0.000 0.000 0.248 196 Q C 1.283 177.212 176.000 -0.117 0.000 0.874 196 Q CA 0.929 56.667 55.803 -0.108 0.000 1.208 196 Q CB -1.796 26.893 28.738 -0.081 0.000 1.569 196 Q HN 0.713 nan 8.270 nan 0.000 0.579 197 G N -0.520 108.131 108.800 -0.249 0.000 2.408 197 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 197 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 197 G C 0.181 175.018 174.900 -0.106 0.000 1.156 197 G CA 0.084 45.033 45.100 -0.251 0.000 0.793 197 G HN 0.228 nan 8.290 nan 0.000 0.535 198 W N 0.864 122.186 121.300 0.037 0.000 2.313 198 W HA 0.568 5.228 4.660 0.000 0.000 0.328 198 W C 0.681 177.197 176.519 -0.005 0.000 1.197 198 W CA -1.604 55.759 57.345 0.030 0.000 1.235 198 W CB 0.418 29.901 29.460 0.038 0.000 1.158 198 W HN -0.117 nan 8.180 nan 0.000 0.578 199 R N 0.933 121.568 120.500 0.224 0.000 2.539 199 R HA 0.144 4.484 4.340 0.000 0.000 0.275 199 R C 1.106 177.430 176.300 0.041 0.000 1.077 199 R CA -0.244 55.906 56.100 0.084 0.000 1.097 199 R CB 1.259 31.574 30.300 0.025 0.000 1.018 199 R HN 0.437 nan 8.270 nan 0.000 0.483 200 V N 3.317 123.236 119.914 0.009 0.000 2.392 200 V HA -0.272 3.848 4.120 0.000 0.000 0.249 200 V C 1.595 177.639 176.094 -0.085 0.000 1.059 200 V CA 2.617 64.909 62.300 -0.014 0.000 1.051 200 V CB -0.419 31.393 31.823 -0.019 0.000 0.658 200 V HN 0.984 nan 8.190 nan 0.000 0.455 201 D N -0.836 119.485 120.400 -0.132 0.000 2.117 201 D HA -0.195 4.445 4.640 0.000 0.000 0.198 201 D C 1.693 177.774 176.300 -0.365 0.000 0.982 201 D CA 1.500 55.375 54.000 -0.208 0.000 0.828 201 D CB -0.823 39.862 40.800 -0.192 0.000 0.967 201 D HN 0.448 nan 8.370 nan 0.000 0.464 202 N N 1.126 119.543 118.700 -0.471 0.000 2.270 202 N HA 0.013 4.753 4.740 0.000 0.000 0.181 202 N C 1.928 177.044 175.510 -0.657 0.000 1.016 202 N CA 1.401 53.930 53.050 -0.868 0.000 0.870 202 N CB -0.387 37.535 38.487 -0.943 0.000 0.979 202 N HN 0.344 nan 8.380 nan 0.000 0.431 203 A N 1.069 123.665 122.820 -0.373 0.000 1.933 203 A HA -0.034 4.286 4.320 0.000 0.000 0.218 203 A C 2.296 179.732 177.584 -0.248 0.000 1.175 203 A CA 0.817 52.669 52.037 -0.308 0.000 0.628 203 A CB -0.573 18.496 19.000 0.114 0.000 0.814 203 A HN 0.178 nan 8.150 nan 0.000 0.444 204 I N -0.878 119.571 120.570 -0.203 0.000 2.252 204 I HA -0.249 3.921 4.170 0.000 0.000 0.245 204 I C 2.744 178.754 176.117 -0.178 0.000 1.102 204 I CA 1.195 62.402 61.300 -0.155 0.000 1.385 204 I CB -0.266 37.656 38.000 -0.129 0.000 1.064 204 I HN 0.272 nan 8.210 nan 0.000 0.414 205 R N 0.360 120.692 120.500 -0.279 0.000 2.083 205 R HA -0.222 4.119 4.340 0.000 0.000 0.237 205 R C 2.370 178.607 176.300 -0.105 0.000 1.137 205 R CA 1.702 57.657 56.100 -0.242 0.000 0.951 205 R CB -0.684 29.304 30.300 -0.520 0.000 0.851 205 R HN 0.338 nan 8.270 nan 0.000 0.434 206 L N 0.513 121.637 121.223 -0.164 0.000 2.017 206 L HA -0.157 4.184 4.340 0.000 0.000 0.208 206 L C 2.412 179.253 176.870 -0.048 0.000 1.073 206 L CA 1.834 56.604 54.840 -0.116 0.000 0.745 206 L CB -0.377 41.431 42.059 -0.418 0.000 0.894 206 L HN 0.177 nan 8.230 nan 0.000 0.432 207 A N -0.129 122.656 122.820 -0.059 0.000 1.933 207 A HA -0.218 4.102 4.320 0.000 0.000 0.218 207 A C 2.358 179.959 177.584 0.028 0.000 1.175 207 A CA 1.778 53.832 52.037 0.028 0.000 0.628 207 A CB -0.579 18.421 19.000 0.000 0.000 0.814 207 A HN 0.522 nan 8.150 nan 0.000 0.444 208 R N -0.746 119.750 120.500 -0.007 0.000 2.075 208 R HA -0.039 4.301 4.340 0.000 0.000 0.232 208 R C 2.293 178.607 176.300 0.023 0.000 1.126 208 R CA 1.160 57.261 56.100 0.001 0.000 0.963 208 R CB -0.377 29.911 30.300 -0.020 0.000 0.858 208 R HN 0.493 nan 8.270 nan 0.000 0.435 209 A N 0.507 123.347 122.820 0.032 0.000 2.167 209 A HA -0.061 4.259 4.320 0.000 0.000 0.214 209 A C 1.508 179.124 177.584 0.052 0.000 1.151 209 A CA 1.390 53.453 52.037 0.042 0.000 0.735 209 A CB -0.096 18.937 19.000 0.055 0.000 0.802 209 A HN 0.425 nan 8.150 nan 0.000 0.467 210 T N -3.135 111.470 114.554 0.084 0.000 3.288 210 T HA 0.203 4.553 4.350 0.000 0.000 0.293 210 T C 1.144 175.949 174.700 0.175 0.000 1.008 210 T CA 0.103 62.289 62.100 0.143 0.000 0.929 210 T CB -0.210 68.783 68.868 0.209 0.000 1.152 210 T HN 0.611 nan 8.240 nan 0.000 0.517 211 R N 1.784 122.340 120.500 0.094 0.000 2.193 211 R HA -0.062 4.278 4.340 0.000 0.000 0.229 211 R C 1.334 177.666 176.300 0.053 0.000 1.110 211 R CA 1.690 57.824 56.100 0.057 0.000 0.988 211 R CB -0.672 29.645 30.300 0.027 0.000 0.871 211 R HN 0.443 nan 8.270 nan 0.000 0.458 212 D N 0.799 121.238 120.400 0.065 0.000 2.328 212 D HA 0.013 4.653 4.640 0.000 0.000 0.226 212 D C 0.242 176.588 176.300 0.077 0.000 1.066 212 D CA 0.109 54.142 54.000 0.055 0.000 0.861 212 D CB 0.102 40.928 40.800 0.044 0.000 0.912 212 D HN 0.283 nan 8.370 nan 0.000 0.521 213 L N 0.320 121.617 121.223 0.124 0.000 2.342 213 L HA 0.326 4.666 4.340 0.000 0.000 0.271 213 L C -0.519 176.464 176.870 0.188 0.000 1.008 213 L CA -1.113 53.837 54.840 0.184 0.000 0.818 213 L CB 2.097 44.316 42.059 0.266 0.000 1.296 213 L HN -0.252 nan 8.230 nan 0.000 0.427 214 D N 2.339 122.841 120.400 0.172 0.000 2.428 214 D HA 0.378 5.018 4.640 0.000 0.000 0.221 214 D C -1.277 175.151 176.300 0.213 0.000 1.123 214 D CA 0.074 54.143 54.000 0.115 0.000 0.869 214 D CB 0.229 41.075 40.800 0.077 0.000 1.032 214 D HN 0.312 nan 8.370 nan 0.000 0.506 215 Y N 0.896 121.228 120.300 0.053 0.000 2.638 215 Y HA 0.550 5.100 4.550 -0.000 0.000 0.335 215 Y C -1.250 174.686 175.900 0.060 0.000 1.155 215 Y CA -1.483 56.655 58.100 0.064 0.000 1.046 215 Y CB 0.752 39.258 38.460 0.077 0.000 1.303 215 Y HN 0.034 nan 8.280 nan 0.000 0.460 216 I N 3.400 124.057 120.570 0.145 0.000 2.312 216 I HA 0.199 4.369 4.170 0.000 0.000 0.291 216 I C -0.743 175.465 176.117 0.152 0.000 1.031 216 I CA -0.591 60.740 61.300 0.051 0.000 1.293 216 I CB 1.190 39.230 38.000 0.066 0.000 1.403 216 I HN 0.501 nan 8.210 nan 0.000 0.484 217 L N 7.982 129.216 121.223 0.019 0.000 2.342 217 L HA 0.271 4.611 4.340 0.000 0.000 0.285 217 L C 0.071 177.030 176.870 0.148 0.000 1.095 217 L CA 0.386 55.332 54.840 0.177 0.000 0.843 217 L CB 0.304 42.409 42.059 0.076 0.000 1.201 217 L HN 0.577 nan 8.230 nan 0.000 0.445 218 E N 3.708 124.005 120.200 0.162 0.000 2.151 218 E HA 0.207 4.557 4.350 0.000 0.000 0.275 218 E C -0.321 176.301 176.600 0.038 0.000 0.936 218 E CA -0.799 55.648 56.400 0.078 0.000 0.777 218 E CB 0.959 30.686 29.700 0.045 0.000 1.108 218 E HN 0.572 nan 8.360 nan 0.000 0.401 219 Q N 4.151 123.972 119.800 0.035 0.000 2.413 219 Q HA -0.170 4.170 4.340 0.000 0.000 0.364 219 Q C -1.847 174.139 176.000 -0.023 0.000 1.359 219 Q CA 0.710 56.519 55.803 0.009 0.000 1.097 219 Q CB -0.287 28.438 28.738 -0.022 0.000 1.286 219 Q HN 0.525 nan 8.270 nan 0.000 0.358 220 P HA -0.120 nan 4.420 nan 0.000 0.218 220 P C 0.025 177.384 177.300 0.098 0.000 1.148 220 P CA 1.158 64.351 63.100 0.155 0.000 0.822 220 P CB 0.268 32.223 31.700 0.425 0.000 0.784 221 C N -1.804 117.542 119.300 0.076 0.000 2.973 221 C HA 0.420 4.880 4.460 0.000 0.000 0.329 221 C C 2.189 177.188 174.990 0.015 0.000 1.327 221 C CA -0.777 58.276 59.018 0.058 0.000 1.632 221 C CB 1.951 29.737 27.740 0.077 0.000 2.098 221 C HN 0.116 nan 8.230 nan 0.000 0.469 222 R N 0.992 121.499 120.500 0.012 0.000 2.061 222 R HA -0.047 4.293 4.340 0.000 0.000 0.230 222 R C 1.040 177.352 176.300 0.021 0.000 1.140 222 R CA 1.893 57.994 56.100 0.001 0.000 0.940 222 R CB -0.338 29.964 30.300 0.003 0.000 0.839 222 R HN 0.906 nan 8.270 nan 0.000 0.429 223 S N -1.391 114.331 115.700 0.037 0.000 2.652 223 S HA 0.010 4.480 4.470 0.000 0.000 0.270 223 S C 0.663 175.324 174.600 0.102 0.000 1.243 223 S CA -0.767 57.474 58.200 0.068 0.000 0.999 223 S CB 0.902 64.138 63.200 0.059 0.000 0.973 223 S HN 0.355 nan 8.310 nan 0.000 0.544 224 Y N 1.511 121.818 120.300 0.010 0.000 2.181 224 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 224 Y C 2.059 177.970 175.900 0.018 0.000 1.146 224 Y CA 2.228 60.337 58.100 0.016 0.000 1.164 224 Y CB -0.645 37.825 38.460 0.018 0.000 0.982 224 Y HN 0.828 nan 8.280 nan 0.000 0.515 225 E N 0.333 120.520 120.200 -0.021 0.000 2.077 225 E HA -0.192 4.158 4.350 0.000 0.000 0.193 225 E C 2.108 178.641 176.600 -0.113 0.000 0.989 225 E CA 1.775 58.114 56.400 -0.102 0.000 0.800 225 E CB -0.191 29.515 29.700 0.009 0.000 0.746 225 E HN 0.609 nan 8.360 nan 0.000 0.452 226 E N -0.375 119.793 120.200 -0.054 0.000 2.077 226 E HA -0.172 4.178 4.350 0.000 0.000 0.193 226 E C 2.053 178.622 176.600 -0.052 0.000 0.989 226 E CA 1.148 57.526 56.400 -0.036 0.000 0.800 226 E CB -0.132 29.569 29.700 0.002 0.000 0.746 226 E HN 0.286 nan 8.360 nan 0.000 0.452 227 C N 1.065 120.323 119.300 -0.069 0.000 2.425 227 C HA -0.105 4.355 4.460 0.000 0.000 0.277 227 C C 2.581 177.492 174.990 -0.133 0.000 1.280 227 C CA 0.411 59.389 59.018 -0.066 0.000 1.744 227 C CB -0.622 27.093 27.740 -0.042 0.000 1.989 227 C HN 0.450 nan 8.230 nan 0.000 0.491 228 Q N 0.380 120.019 119.800 -0.268 0.000 2.124 228 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 228 Q C 2.090 178.008 176.000 -0.137 0.000 0.977 228 Q CA 1.369 57.018 55.803 -0.257 0.000 0.850 228 Q CB -0.666 27.835 28.738 -0.394 0.000 0.901 228 Q HN 0.783 nan 8.270 nan 0.000 0.429 229 Q N 0.185 119.920 119.800 -0.109 0.000 2.124 229 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 229 Q C 1.992 177.960 176.000 -0.054 0.000 0.977 229 Q CA 1.334 57.095 55.803 -0.069 0.000 0.850 229 Q CB 0.238 28.942 28.738 -0.056 0.000 0.901 229 Q HN 0.194 nan 8.270 nan 0.000 0.429 230 V N 0.758 120.646 119.914 -0.043 0.000 2.358 230 V HA -0.234 3.886 4.120 0.000 0.000 0.246 230 V C 2.403 178.480 176.094 -0.027 0.000 1.047 230 V CA 2.079 64.365 62.300 -0.023 0.000 1.035 230 V CB -0.683 31.152 31.823 0.020 0.000 0.658 230 V HN 0.373 nan 8.190 nan 0.000 0.452 231 R N 0.190 120.667 120.500 -0.038 0.000 2.193 231 R HA -0.148 4.192 4.340 0.000 0.000 0.229 231 R C 2.450 178.727 176.300 -0.038 0.000 1.110 231 R CA 1.151 57.228 56.100 -0.038 0.000 0.988 231 R CB -0.273 29.995 30.300 -0.052 0.000 0.871 231 R HN 0.416 nan 8.270 nan 0.000 0.458 232 R N -0.172 120.302 120.500 -0.043 0.000 2.127 232 R HA -0.116 4.224 4.340 0.000 0.000 0.238 232 R C 1.448 177.729 176.300 -0.032 0.000 1.134 232 R CA 1.740 57.818 56.100 -0.037 0.000 0.975 232 R CB 0.148 30.425 30.300 -0.039 0.000 0.865 232 R HN 0.175 nan 8.270 nan 0.000 0.447 233 V N -0.295 119.599 119.914 -0.033 0.000 3.048 233 V HA 0.241 4.361 4.120 0.000 0.000 0.241 233 V C 0.611 176.688 176.094 -0.028 0.000 1.129 233 V CA 0.651 62.932 62.300 -0.031 0.000 1.128 233 V CB 0.510 32.310 31.823 -0.037 0.000 0.849 233 V HN 0.312 nan 8.190 nan 0.000 0.475 234 A N 0.380 123.184 122.820 -0.028 0.000 2.309 234 A HA 0.338 4.658 4.320 0.000 0.000 0.290 234 A C 0.485 178.044 177.584 -0.041 0.000 1.206 234 A CA -0.161 51.858 52.037 -0.031 0.000 0.850 234 A CB 0.132 19.119 19.000 -0.023 0.000 1.118 234 A HN 0.300 nan 8.150 nan 0.000 0.523 235 D N 1.227 121.598 120.400 -0.049 0.000 2.354 235 D HA 0.051 4.691 4.640 0.000 0.000 0.209 235 D C 0.359 176.611 176.300 -0.079 0.000 1.015 235 D CA 0.686 54.656 54.000 -0.050 0.000 0.867 235 D CB 0.108 40.885 40.800 -0.038 0.000 0.933 235 D HN 0.681 nan 8.370 nan 0.000 0.520 236 Q N 1.217 120.936 119.800 -0.134 0.000 2.333 236 Q HA 0.092 4.432 4.340 0.000 0.000 0.299 236 Q C -2.291 173.625 176.000 -0.140 0.000 1.067 236 Q CA -0.544 55.126 55.803 -0.222 0.000 0.943 236 Q CB 0.080 28.541 28.738 -0.461 0.000 1.233 236 Q HN -0.000 nan 8.270 nan 0.000 0.401 237 P HA -0.104 nan 4.420 nan 0.000 0.261 237 P C -1.017 176.256 177.300 -0.044 0.000 1.183 237 P CA 0.503 63.569 63.100 -0.057 0.000 0.761 237 P CB 0.377 32.052 31.700 -0.041 0.000 0.785 238 M N 3.955 123.549 119.600 -0.010 0.000 2.180 238 M HA 0.292 4.772 4.480 0.000 0.000 0.350 238 M C -0.208 176.114 176.300 0.036 0.000 1.125 238 M CA -0.389 54.920 55.300 0.015 0.000 1.031 238 M CB 0.838 33.451 32.600 0.021 0.000 1.623 238 M HN 0.036 nan 8.290 nan 0.000 0.451 239 K N 5.814 126.241 120.400 0.045 0.000 2.265 239 K HA 0.550 4.870 4.320 0.000 0.000 0.267 239 K C -1.774 174.862 176.600 0.060 0.000 0.994 239 K CA -0.544 55.772 56.287 0.049 0.000 0.860 239 K CB 0.969 33.491 32.500 0.036 0.000 1.099 239 K HN 0.792 nan 8.250 nan 0.000 0.448 240 L N 3.593 124.861 121.223 0.074 0.000 2.334 240 L HA 0.343 4.683 4.340 0.000 0.000 0.275 240 L C 0.313 177.225 176.870 0.070 0.000 1.036 240 L CA -0.382 54.509 54.840 0.086 0.000 0.807 240 L CB 1.457 43.596 42.059 0.132 0.000 1.231 240 L HN 0.847 nan 8.230 nan 0.000 0.438 241 D N 0.139 120.573 120.400 0.057 0.000 2.880 241 D HA -0.008 4.632 4.640 0.000 0.000 0.168 241 D C 1.262 177.589 176.300 0.045 0.000 1.452 241 D CA 0.189 54.222 54.000 0.055 0.000 1.553 241 D CB 0.282 41.110 40.800 0.047 0.000 1.386 241 D HN 0.508 nan 8.370 nan 0.000 0.208 242 E N 0.062 120.263 120.200 0.002 0.000 2.338 242 E HA -0.053 4.297 4.350 0.000 0.000 0.197 242 E C 2.098 178.692 176.600 -0.009 0.000 1.007 242 E CA 1.031 57.414 56.400 -0.028 0.000 0.849 242 E CB -0.224 29.374 29.700 -0.170 0.000 0.774 242 E HN 0.484 nan 8.360 nan 0.000 0.506 243 C N -1.244 118.065 119.300 0.014 0.000 2.514 243 C HA 0.175 4.635 4.460 0.000 0.000 0.271 243 C C 1.146 176.143 174.990 0.012 0.000 1.399 243 C CA -0.783 58.251 59.018 0.027 0.000 1.765 243 C CB -0.786 27.003 27.740 0.082 0.000 1.893 243 C HN -0.051 nan 8.230 nan 0.000 0.531 244 V N 3.765 123.693 119.914 0.023 0.000 2.324 244 V HA 0.144 4.264 4.120 0.000 0.000 0.244 244 V C 1.559 177.659 176.094 0.010 0.000 1.144 244 V CA 1.438 63.747 62.300 0.016 0.000 1.158 244 V CB -0.980 30.871 31.823 0.047 0.000 1.254 244 V HN 0.777 nan 8.190 nan 0.000 0.492 245 T N -0.172 114.372 114.554 -0.015 0.000 3.040 245 T HA 0.539 4.889 4.350 0.000 0.000 0.250 245 T C 0.776 175.448 174.700 -0.047 0.000 1.058 245 T CA 0.427 62.511 62.100 -0.026 0.000 0.988 245 T CB 0.804 69.651 68.868 -0.034 0.000 0.993 245 T HN 0.905 nan 8.240 nan 0.000 0.519 246 G N 0.509 109.279 108.800 -0.051 0.000 2.341 246 G HA2 0.410 4.370 3.960 0.000 0.000 0.299 246 G HA3 0.410 4.370 3.960 0.000 0.000 0.299 246 G C -0.320 174.533 174.900 -0.079 0.000 1.274 246 G CA -0.288 44.763 45.100 -0.082 0.000 0.853 246 G HN 0.097 nan 8.290 nan 0.000 0.493 247 L N -0.306 120.842 121.223 -0.125 0.000 2.141 247 L HA 0.138 4.478 4.340 0.000 0.000 0.209 247 L C 2.416 179.250 176.870 -0.059 0.000 1.094 247 L CA 2.145 56.902 54.840 -0.139 0.000 0.763 247 L CB -0.524 41.435 42.059 -0.166 0.000 0.908 247 L HN 0.608 nan 8.230 nan 0.000 0.437 248 H N -2.060 116.909 119.070 -0.169 0.000 2.495 248 H HA -0.035 4.521 4.556 0.000 0.000 0.287 248 H C 1.939 177.181 175.328 -0.143 0.000 1.033 248 H CA 1.456 57.413 56.048 -0.152 0.000 1.307 248 H CB -0.126 29.570 29.762 -0.109 0.000 1.401 248 H HN 0.300 nan 8.280 nan 0.000 0.555 249 M N 0.144 119.733 119.600 -0.018 0.000 2.248 249 M HA 0.153 4.633 4.480 0.000 0.000 0.265 249 M C 2.325 178.563 176.300 -0.103 0.000 1.079 249 M CA 1.212 56.447 55.300 -0.109 0.000 1.150 249 M CB -0.343 32.190 32.600 -0.112 0.000 1.366 249 M HN 0.160 nan 8.290 nan 0.000 0.433 250 A N -0.302 122.500 122.820 -0.029 0.000 1.948 250 A HA -0.267 4.053 4.320 0.000 0.000 0.220 250 A C 2.057 179.753 177.584 0.186 0.000 1.177 250 A CA 2.102 54.192 52.037 0.089 0.000 0.636 250 A CB -0.862 18.237 19.000 0.164 0.000 0.815 250 A HN 0.694 nan 8.150 nan 0.000 0.449 251 Q N -1.212 118.600 119.800 0.021 0.000 2.050 251 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 251 Q C 2.410 178.450 176.000 0.067 0.000 0.980 251 Q CA 1.654 57.498 55.803 0.067 0.000 0.840 251 Q CB -0.183 28.479 28.738 -0.126 0.000 0.898 251 Q HN 0.684 nan 8.270 nan 0.000 0.424 252 R N 0.529 121.011 120.500 -0.030 0.000 2.083 252 R HA -0.144 4.196 4.340 0.000 0.000 0.237 252 R C 2.133 178.415 176.300 -0.030 0.000 1.137 252 R CA 1.315 57.377 56.100 -0.063 0.000 0.951 252 R CB -0.183 30.002 30.300 -0.193 0.000 0.851 252 R HN 0.241 nan 8.270 nan 0.000 0.434 253 I N -0.162 120.368 120.570 -0.067 0.000 2.179 253 I HA -0.271 3.899 4.170 0.000 0.000 0.242 253 I C 2.204 178.383 176.117 0.103 0.000 1.088 253 I CA 1.022 62.346 61.300 0.040 0.000 1.357 253 I CB -0.146 37.871 38.000 0.029 0.000 1.051 253 I HN 0.047 nan 8.210 nan 0.000 0.409 254 V N 0.944 120.925 119.914 0.112 0.000 2.295 254 V HA -0.307 3.813 4.120 0.000 0.000 0.246 254 V C 2.735 178.874 176.094 0.074 0.000 1.049 254 V CA 1.999 64.350 62.300 0.085 0.000 1.024 254 V CB -1.035 30.843 31.823 0.091 0.000 0.648 254 V HN 0.503 nan 8.190 nan 0.000 0.447 255 A N 0.000 122.874 122.820 0.090 0.000 1.917 255 A HA -0.299 4.021 4.320 0.000 0.000 0.219 255 A C 1.911 179.537 177.584 0.070 0.000 1.182 255 A CA 2.368 54.447 52.037 0.070 0.000 0.633 255 A CB -0.656 18.381 19.000 0.061 0.000 0.819 255 A HN 0.568 nan 8.150 nan 0.000 0.448 256 D N -1.298 119.161 120.400 0.099 0.000 2.347 256 D HA 0.007 4.647 4.640 0.000 0.000 0.213 256 D C 0.123 176.476 176.300 0.088 0.000 0.985 256 D CA 0.267 54.334 54.000 0.111 0.000 0.879 256 D CB -0.090 40.830 40.800 0.200 0.000 0.919 256 D HN 0.142 nan 8.370 nan 0.000 0.526 257 R N -0.132 120.416 120.500 0.079 0.000 3.251 257 R HA -0.145 4.195 4.340 0.000 0.000 0.249 257 R C 0.984 177.330 176.300 0.077 0.000 0.949 257 R CA 0.681 56.819 56.100 0.062 0.000 0.645 257 R CB -2.765 27.557 30.300 0.038 0.000 1.065 257 R HN 0.286 nan 8.270 nan 0.000 0.452 258 G N -1.196 107.680 108.800 0.127 0.000 3.141 258 G HA2 0.455 4.415 3.960 0.000 0.000 0.218 258 G HA3 0.455 4.415 3.960 0.000 0.000 0.218 258 G C 0.245 175.227 174.900 0.135 0.000 1.170 258 G CA 0.635 45.827 45.100 0.153 0.000 0.769 258 G HN 0.655 nan 8.290 nan 0.000 0.546 259 A N -0.714 122.169 122.820 0.105 0.000 2.610 259 A HA 0.702 5.022 4.320 0.000 0.000 0.291 259 A C -0.097 177.522 177.584 0.058 0.000 1.086 259 A CA -0.443 51.644 52.037 0.083 0.000 0.677 259 A CB 0.979 20.043 19.000 0.106 0.000 1.278 259 A HN -0.050 nan 8.150 nan 0.000 0.414 260 E N -0.290 119.937 120.200 0.046 0.000 2.364 260 E HA 0.369 4.719 4.350 0.000 0.000 0.196 260 E C -0.449 176.180 176.600 0.049 0.000 0.990 260 E CA 0.862 57.286 56.400 0.040 0.000 0.886 260 E CB 0.368 30.081 29.700 0.023 0.000 0.866 260 E HN 0.564 nan 8.360 nan 0.000 0.493 261 I N -0.265 120.335 120.570 0.050 0.000 2.607 261 I HA 0.266 4.436 4.170 0.000 0.000 0.290 261 I C -1.139 175.013 176.117 0.059 0.000 1.129 261 I CA -0.763 60.568 61.300 0.052 0.000 1.042 261 I CB 2.254 40.278 38.000 0.040 0.000 1.242 261 I HN -0.160 nan 8.210 nan 0.000 0.421 262 C N 4.538 123.875 119.300 0.061 0.000 2.281 262 C HA 0.409 4.869 4.460 0.000 0.000 0.325 262 C C 0.321 175.354 174.990 0.073 0.000 1.282 262 C CA -0.760 58.300 59.018 0.070 0.000 1.640 262 C CB 0.658 28.443 27.740 0.075 0.000 2.288 262 C HN 0.851 nan 8.230 nan 0.000 0.507 263 C N 6.191 125.537 119.300 0.077 0.000 2.394 263 C HA 0.563 5.023 4.460 0.000 0.000 0.362 263 C C -0.071 174.990 174.990 0.118 0.000 1.268 263 C CA -0.360 58.711 59.018 0.089 0.000 1.828 263 C CB -1.437 26.351 27.740 0.079 0.000 2.442 263 C HN 0.826 nan 8.230 nan 0.000 0.549 264 L N 7.431 128.750 121.223 0.160 0.000 2.313 264 L HA 0.398 4.738 4.340 0.000 0.000 0.273 264 L C 0.116 177.138 176.870 0.253 0.000 1.028 264 L CA -0.062 54.914 54.840 0.225 0.000 0.871 264 L CB 0.311 42.576 42.059 0.344 0.000 1.242 264 L HN 0.606 nan 8.230 nan 0.000 0.434 265 K N 3.454 123.949 120.400 0.158 0.000 2.262 265 K HA 0.315 4.635 4.320 0.000 0.000 0.282 265 K C 1.088 177.714 176.600 0.045 0.000 1.066 265 K CA -0.375 55.988 56.287 0.125 0.000 0.901 265 K CB 2.028 34.603 32.500 0.124 0.000 1.089 265 K HN 0.535 nan 8.250 nan 0.000 0.476 266 I N 1.309 121.863 120.570 -0.027 0.000 2.143 266 I HA -0.427 3.743 4.170 0.000 0.000 0.245 266 I C 1.784 177.846 176.117 -0.091 0.000 1.068 266 I CA 1.655 62.848 61.300 -0.179 0.000 1.326 266 I CB -0.141 37.721 38.000 -0.229 0.000 1.028 266 I HN 0.582 nan 8.210 nan 0.000 0.412 267 S N 0.164 115.865 115.700 0.001 0.000 2.414 267 S HA -0.116 4.354 4.470 0.000 0.000 0.227 267 S C 1.703 176.278 174.600 -0.042 0.000 1.022 267 S CA 1.002 59.195 58.200 -0.011 0.000 0.958 267 S CB -0.353 62.925 63.200 0.130 0.000 0.797 267 S HN 0.431 nan 8.310 nan 0.000 0.493 268 N N 1.535 120.242 118.700 0.011 0.000 2.396 268 N HA 0.082 4.822 4.740 0.000 0.000 0.180 268 N C 1.192 176.689 175.510 -0.020 0.000 1.028 268 N CA 0.672 53.727 53.050 0.009 0.000 0.893 268 N CB -0.321 38.198 38.487 0.054 0.000 0.967 268 N HN 0.360 nan 8.380 nan 0.000 0.440 269 L N -1.481 119.720 121.223 -0.035 0.000 2.558 269 L HA 0.273 4.613 4.340 0.000 0.000 0.225 269 L C 1.151 177.973 176.870 -0.081 0.000 1.128 269 L CA 0.468 55.275 54.840 -0.054 0.000 0.868 269 L CB -0.051 41.976 42.059 -0.054 0.000 1.006 269 L HN 0.274 nan 8.230 nan 0.000 0.454 270 G N -0.409 108.334 108.800 -0.094 0.000 2.134 270 G HA2 0.036 3.996 3.960 0.000 0.000 0.209 270 G HA3 0.036 3.996 3.960 0.000 0.000 0.209 270 G C 0.453 175.291 174.900 -0.103 0.000 0.993 270 G CA -0.195 44.834 45.100 -0.119 0.000 0.669 270 G HN 0.818 nan 8.290 nan 0.000 0.519 271 G N -2.034 106.707 108.800 -0.099 0.000 2.440 271 G HA2 0.260 4.221 3.960 0.000 0.000 0.684 271 G HA3 0.260 4.221 3.960 0.000 0.000 0.684 271 G C 0.385 175.212 174.900 -0.121 0.000 1.309 271 G CA -0.066 44.991 45.100 -0.072 0.000 0.931 271 G HN 1.424 nan 8.290 nan 0.000 0.612 272 L N 0.852 121.991 121.223 -0.139 0.000 2.127 272 L HA 0.037 4.377 4.340 0.000 0.000 0.211 272 L C 2.804 179.568 176.870 -0.176 0.000 1.089 272 L CA 3.269 57.919 54.840 -0.317 0.000 0.757 272 L CB -0.612 41.166 42.059 -0.469 0.000 0.899 272 L HN 0.691 nan 8.230 nan 0.000 0.434 273 S N -0.609 115.186 115.700 0.159 0.000 2.348 273 S HA -0.183 4.287 4.470 0.000 0.000 0.221 273 S C 1.914 176.583 174.600 0.115 0.000 1.033 273 S CA 1.531 59.910 58.200 0.300 0.000 1.010 273 S CB -0.175 63.244 63.200 0.364 0.000 0.891 273 S HN 0.454 nan 8.310 nan 0.000 0.442 274 K N 0.993 121.415 120.400 0.037 0.000 2.228 274 K HA 0.154 4.474 4.320 0.000 0.000 0.202 274 K C 2.263 178.848 176.600 -0.026 0.000 1.051 274 K CA 0.793 57.079 56.287 -0.002 0.000 0.960 274 K CB -0.181 32.297 32.500 -0.037 0.000 0.743 274 K HN 0.303 nan 8.250 nan 0.000 0.458 275 A N 1.823 124.577 122.820 -0.109 0.000 1.898 275 A HA -0.160 4.160 4.320 0.000 0.000 0.216 275 A C 2.099 179.690 177.584 0.011 0.000 1.181 275 A CA 1.150 53.078 52.037 -0.182 0.000 0.620 275 A CB -0.405 18.229 19.000 -0.611 0.000 0.819 275 A HN 0.170 nan 8.150 nan 0.000 0.442 276 R N -0.100 120.402 120.500 0.004 0.000 2.081 276 R HA -0.125 4.215 4.340 0.000 0.000 0.235 276 R C 2.208 178.614 176.300 0.177 0.000 1.131 276 R CA 1.631 57.841 56.100 0.183 0.000 0.960 276 R CB -0.333 30.012 30.300 0.075 0.000 0.856 276 R HN 0.526 nan 8.270 nan 0.000 0.436 277 R N -0.587 119.991 120.500 0.129 0.000 2.090 277 R HA -0.028 4.312 4.340 0.000 0.000 0.228 277 R C 2.260 178.648 176.300 0.146 0.000 1.110 277 R CA 1.775 57.950 56.100 0.126 0.000 0.973 277 R CB -0.299 30.054 30.300 0.089 0.000 0.869 277 R HN 0.264 nan 8.270 nan 0.000 0.440 278 T N 0.927 115.558 114.554 0.128 0.000 2.777 278 T HA -0.113 4.237 4.350 0.000 0.000 0.266 278 T C 1.814 176.648 174.700 0.223 0.000 1.040 278 T CA 0.836 63.030 62.100 0.158 0.000 1.141 278 T CB -0.118 68.811 68.868 0.101 0.000 0.868 278 T HN 0.177 nan 8.240 nan 0.000 0.444 279 R N 1.230 121.867 120.500 0.228 0.000 2.080 279 R HA -0.138 4.202 4.340 0.000 0.000 0.236 279 R C 1.716 178.080 176.300 0.107 0.000 1.137 279 R CA 1.843 58.054 56.100 0.185 0.000 0.943 279 R CB -0.594 29.856 30.300 0.251 0.000 0.846 279 R HN 0.310 nan 8.270 nan 0.000 0.431 280 D N -0.252 120.227 120.400 0.130 0.000 2.178 280 D HA -0.146 4.494 4.640 0.000 0.000 0.202 280 D C 1.591 177.937 176.300 0.075 0.000 0.974 280 D CA 0.774 54.824 54.000 0.083 0.000 0.841 280 D CB -0.403 40.460 40.800 0.105 0.000 0.953 280 D HN 0.188 nan 8.370 nan 0.000 0.478 281 F N 1.259 121.210 119.950 0.002 0.000 2.095 281 F HA -0.135 4.393 4.527 0.000 0.000 0.298 281 F C 2.018 177.790 175.800 -0.046 0.000 1.104 281 F CA 1.235 59.227 58.000 -0.012 0.000 1.232 281 F CB -0.290 38.715 39.000 0.008 0.000 0.987 281 F HN -0.110 nan 8.300 nan 0.000 0.475 282 L N -0.305 120.861 121.223 -0.095 0.000 2.109 282 L HA -0.207 4.133 4.340 0.000 0.000 0.207 282 L C 2.468 179.137 176.870 -0.334 0.000 1.086 282 L CA 0.469 55.175 54.840 -0.222 0.000 0.760 282 L CB -0.627 41.422 42.059 -0.018 0.000 0.910 282 L HN 0.159 nan 8.230 nan 0.000 0.437 283 I N 0.051 120.448 120.570 -0.290 0.000 2.226 283 I HA -0.280 3.890 4.170 0.000 0.000 0.245 283 I C 2.029 177.856 176.117 -0.483 0.000 1.100 283 I CA 1.549 62.582 61.300 -0.445 0.000 1.374 283 I CB -1.018 36.833 38.000 -0.248 0.000 1.057 283 I HN 0.296 nan 8.210 nan 0.000 0.413 284 D N 0.720 120.925 120.400 -0.326 0.000 2.264 284 D HA -0.117 4.524 4.640 0.000 0.000 0.208 284 D C 1.486 177.593 176.300 -0.322 0.000 0.966 284 D CA 0.784 54.622 54.000 -0.271 0.000 0.864 284 D CB -0.241 40.451 40.800 -0.180 0.000 0.933 284 D HN 0.389 nan 8.370 nan 0.000 0.499 285 N N 0.554 118.992 118.700 -0.435 0.000 2.268 285 N HA 0.065 4.805 4.740 0.000 0.000 0.204 285 N C -0.234 175.086 175.510 -0.318 0.000 1.124 285 N CA -0.029 52.793 53.050 -0.381 0.000 0.838 285 N CB 0.598 38.784 38.487 -0.502 0.000 0.994 285 N HN 0.130 nan 8.380 nan 0.000 0.489 286 R N -0.397 119.831 120.500 -0.453 0.000 3.531 286 R HA -0.180 4.160 4.340 0.000 0.000 0.280 286 R C -0.340 175.791 176.300 -0.282 0.000 1.130 286 R CA 0.321 56.107 56.100 -0.523 0.000 0.757 286 R CB -1.958 28.267 30.300 -0.126 0.000 1.218 286 R HN 0.171 nan 8.270 nan 0.000 0.454 287 M N 1.360 120.766 119.600 -0.323 0.000 2.113 287 M HA 0.364 4.844 4.480 0.000 0.000 0.352 287 M C -2.313 173.987 176.300 0.001 0.000 1.170 287 M CA -2.226 53.016 55.300 -0.096 0.000 1.053 287 M CB 0.989 33.536 32.600 -0.088 0.000 1.601 287 M HN -0.236 nan 8.290 nan 0.000 0.459 288 P HA 0.168 nan 4.420 nan 0.000 0.268 288 P C -1.390 175.968 177.300 0.095 0.000 1.204 288 P CA -0.312 62.911 63.100 0.205 0.000 0.768 288 P CB 0.347 32.139 31.700 0.153 0.000 0.842 289 V N 1.072 121.033 119.914 0.078 0.000 2.962 289 V HA 0.651 4.771 4.120 0.000 0.000 0.313 289 V C -0.590 175.513 176.094 0.015 0.000 1.099 289 V CA -0.992 61.328 62.300 0.035 0.000 0.971 289 V CB 2.236 34.059 31.823 0.000 0.000 1.028 289 V HN 0.143 nan 8.190 nan 0.000 0.430 290 V N 2.345 122.274 119.914 0.025 0.000 2.483 290 V HA 0.835 4.955 4.120 0.000 0.000 0.295 290 V C 0.551 176.660 176.094 0.026 0.000 1.035 290 V CA 0.064 62.381 62.300 0.028 0.000 0.896 290 V CB 1.679 33.537 31.823 0.058 0.000 0.986 290 V HN 1.368 nan 8.190 nan 0.000 0.447 291 A N 4.458 127.266 122.820 -0.019 0.000 2.277 291 A HA 0.803 5.123 4.320 0.000 0.000 0.318 291 A C -0.216 177.470 177.584 0.171 0.000 1.339 291 A CA -0.354 51.668 52.037 -0.024 0.000 0.875 291 A CB 0.459 19.210 19.000 -0.416 0.000 1.158 291 A HN 0.897 nan 8.150 nan 0.000 0.514 292 E N 0.616 120.992 120.200 0.293 0.000 2.415 292 E HA 0.530 4.880 4.350 0.000 0.000 0.255 292 E C -1.615 175.098 176.600 0.188 0.000 0.936 292 E CA -0.722 55.806 56.400 0.212 0.000 0.876 292 E CB 1.688 31.496 29.700 0.181 0.000 1.696 292 E HN 0.613 nan 8.360 nan 0.000 0.435 293 D N -1.404 119.070 120.400 0.124 0.000 2.643 293 D HA 0.175 4.815 4.640 0.000 0.000 0.283 293 D C 0.473 176.819 176.300 0.078 0.000 1.242 293 D CA 0.126 54.185 54.000 0.098 0.000 0.863 293 D CB 1.484 42.333 40.800 0.081 0.000 1.382 293 D HN 0.343 nan 8.370 nan 0.000 0.444 294 S N 0.087 115.831 115.700 0.074 0.000 2.351 294 S HA -0.052 4.418 4.470 0.000 0.000 0.220 294 S C 0.955 175.581 174.600 0.044 0.000 1.035 294 S CA 0.661 58.843 58.200 -0.030 0.000 1.031 294 S CB 0.166 63.352 63.200 -0.022 0.000 0.928 294 S HN 0.624 nan 8.310 nan 0.000 0.433 295 W N -0.257 120.909 121.300 -0.223 0.000 2.926 295 W HA 0.440 5.100 4.660 0.000 0.000 0.361 295 W C -0.589 175.842 176.519 -0.148 0.000 1.195 295 W CA -0.141 57.063 57.345 -0.235 0.000 1.177 295 W CB 0.909 30.167 29.460 -0.335 0.000 1.453 295 W HN 0.755 nan 8.180 nan 0.000 0.571 296 G N 0.383 108.998 108.800 -0.309 0.000 2.359 296 G HA2 0.367 4.327 3.960 0.000 0.000 0.303 296 G HA3 0.367 4.327 3.960 0.000 0.000 0.303 296 G C -0.573 174.216 174.900 -0.186 0.000 1.293 296 G CA -0.169 44.844 45.100 -0.146 0.000 0.964 296 G HN 1.004 nan 8.290 nan 0.000 0.531 297 G N -1.122 107.618 108.800 -0.101 0.000 2.666 297 G HA2 0.497 4.457 3.960 0.000 0.000 0.207 297 G HA3 0.497 4.457 3.960 0.000 0.000 0.207 297 G C 0.751 175.600 174.900 -0.086 0.000 1.481 297 G CA 0.846 45.889 45.100 -0.095 0.000 1.071 297 G HN 0.707 nan 8.290 nan 0.000 0.572 298 E N -0.712 119.443 120.200 -0.074 0.000 2.152 298 E HA 0.016 4.366 4.350 0.000 0.000 0.192 298 E C 2.425 179.001 176.600 -0.040 0.000 0.983 298 E CA 0.425 56.789 56.400 -0.060 0.000 0.818 298 E CB -0.049 29.615 29.700 -0.060 0.000 0.758 298 E HN 0.454 nan 8.360 nan 0.000 0.467 299 I N 0.619 121.162 120.570 -0.045 0.000 2.202 299 I HA -0.241 3.930 4.170 0.000 0.000 0.242 299 I C 2.337 178.452 176.117 -0.003 0.000 1.091 299 I CA 1.053 62.336 61.300 -0.027 0.000 1.368 299 I CB -0.411 37.560 38.000 -0.048 0.000 1.058 299 I HN 0.105 nan 8.210 nan 0.000 0.410 300 A N 0.412 123.226 122.820 -0.009 0.000 1.902 300 A HA -0.179 4.141 4.320 0.000 0.000 0.217 300 A C 2.479 180.068 177.584 0.008 0.000 1.181 300 A CA 2.141 54.182 52.037 0.007 0.000 0.623 300 A CB -0.698 18.302 19.000 0.000 0.000 0.818 300 A HN 0.396 nan 8.150 nan 0.000 0.443 301 S N -0.043 115.647 115.700 -0.016 0.000 2.402 301 S HA 0.012 4.482 4.470 0.000 0.000 0.229 301 S C 2.216 176.820 174.600 0.008 0.000 1.021 301 S CA 0.999 59.188 58.200 -0.017 0.000 0.974 301 S CB -0.377 62.792 63.200 -0.052 0.000 0.800 301 S HN 0.784 nan 8.310 nan 0.000 0.484 302 A N 1.665 124.502 122.820 0.029 0.000 1.898 302 A HA 0.154 4.474 4.320 0.000 0.000 0.216 302 A C 2.358 180.047 177.584 0.176 0.000 1.181 302 A CA 1.571 53.656 52.037 0.079 0.000 0.620 302 A CB -1.021 18.046 19.000 0.113 0.000 0.819 302 A HN 0.508 nan 8.150 nan 0.000 0.442 303 A N -0.524 122.373 122.820 0.129 0.000 1.898 303 A HA 0.019 4.340 4.320 0.000 0.000 0.216 303 A C 2.220 179.882 177.584 0.130 0.000 1.181 303 A CA 1.708 53.812 52.037 0.112 0.000 0.620 303 A CB -0.926 18.091 19.000 0.027 0.000 0.819 303 A HN 0.368 nan 8.150 nan 0.000 0.442 304 V N -0.069 119.912 119.914 0.112 0.000 2.287 304 V HA -0.281 3.839 4.120 0.000 0.000 0.248 304 V C 3.063 179.245 176.094 0.147 0.000 1.053 304 V CA 2.080 64.479 62.300 0.164 0.000 1.027 304 V CB -1.248 30.634 31.823 0.098 0.000 0.646 304 V HN 0.618 nan 8.190 nan 0.000 0.447 305 A N -0.947 121.899 122.820 0.044 0.000 1.902 305 A HA -0.250 4.070 4.320 0.000 0.000 0.217 305 A C 1.979 179.533 177.584 -0.050 0.000 1.181 305 A CA 2.101 54.104 52.037 -0.057 0.000 0.623 305 A CB -0.789 18.125 19.000 -0.144 0.000 0.818 305 A HN 0.723 nan 8.150 nan 0.000 0.443 306 H N -2.785 116.369 119.070 0.139 0.000 2.428 306 H HA -0.001 4.555 4.556 0.000 0.000 0.296 306 H C 1.740 177.175 175.328 0.178 0.000 1.062 306 H CA 1.465 57.630 56.048 0.195 0.000 1.350 306 H CB -0.119 29.742 29.762 0.166 0.000 1.403 306 H HN 0.542 nan 8.280 nan 0.000 0.533 307 F N 1.432 121.432 119.950 0.083 0.000 2.102 307 F HA -0.126 4.401 4.527 0.000 0.000 0.298 307 F C 2.373 178.178 175.800 0.008 0.000 1.105 307 F CA 1.158 59.162 58.000 0.005 0.000 1.239 307 F CB -0.729 38.259 39.000 -0.020 0.000 0.991 307 F HN 0.117 nan 8.300 nan 0.000 0.474 308 A N 0.276 123.052 122.820 -0.074 0.000 1.930 308 A HA 0.037 4.357 4.320 0.000 0.000 0.217 308 A C 2.405 179.893 177.584 -0.160 0.000 1.175 308 A CA 1.611 53.528 52.037 -0.200 0.000 0.627 308 A CB -1.507 17.414 19.000 -0.132 0.000 0.815 308 A HN 0.463 nan 8.150 nan 0.000 0.443 309 A N 0.198 122.960 122.820 -0.097 0.000 2.015 309 A HA -0.015 4.305 4.320 0.000 0.000 0.219 309 A C 2.179 179.709 177.584 -0.088 0.000 1.163 309 A CA 1.918 53.866 52.037 -0.148 0.000 0.646 309 A CB -0.642 18.234 19.000 -0.207 0.000 0.806 309 A HN 0.970 nan 8.150 nan 0.000 0.448 310 S N -1.229 114.478 115.700 0.012 0.000 2.597 310 S HA 0.163 4.633 4.470 0.000 0.000 0.224 310 S C 0.300 174.890 174.600 -0.017 0.000 0.955 310 S CA 0.044 58.278 58.200 0.056 0.000 0.933 310 S CB -0.353 62.937 63.200 0.149 0.000 0.788 310 S HN 0.253 nan 8.310 nan 0.000 0.488 311 T N 5.006 119.500 114.554 -0.099 0.000 2.771 311 T HA 0.416 4.766 4.350 0.000 0.000 0.291 311 T C -2.851 171.816 174.700 -0.055 0.000 0.954 311 T CA -1.463 60.568 62.100 -0.114 0.000 1.045 311 T CB 1.100 69.838 68.868 -0.218 0.000 0.917 311 T HN 0.067 nan 8.240 nan 0.000 0.484 312 P HA 0.019 nan 4.420 nan 0.000 0.262 312 P C 0.864 178.174 177.300 0.017 0.000 1.182 312 P CA 0.148 63.273 63.100 0.042 0.000 0.761 312 P CB 0.533 32.321 31.700 0.146 0.000 0.795 313 E N 3.337 123.516 120.200 -0.035 0.000 2.130 313 E HA -0.305 4.045 4.350 0.000 0.000 0.196 313 E C 1.473 178.013 176.600 -0.099 0.000 0.998 313 E CA 1.213 57.568 56.400 -0.074 0.000 0.806 313 E CB -0.025 29.624 29.700 -0.085 0.000 0.738 313 E HN 0.504 nan 8.360 nan 0.000 0.459 314 E N -1.058 119.063 120.200 -0.132 0.000 2.204 314 E HA -0.170 4.180 4.350 0.000 0.000 0.195 314 E C 0.942 177.242 176.600 -0.500 0.000 0.990 314 E CA 0.904 57.106 56.400 -0.329 0.000 0.821 314 E CB 0.057 29.499 29.700 -0.429 0.000 0.750 314 E HN 0.326 nan 8.360 nan 0.000 0.477 315 F N -0.476 119.440 119.950 -0.057 0.000 2.682 315 F HA 0.188 4.715 4.527 0.000 0.000 0.308 315 F C 0.286 176.047 175.800 -0.066 0.000 1.093 315 F CA -0.482 57.484 58.000 -0.056 0.000 1.244 315 F CB 0.582 39.549 39.000 -0.055 0.000 1.052 315 F HN -0.065 nan 8.300 nan 0.000 0.573 316 L N 1.362 122.607 121.223 0.037 0.000 2.278 316 L HA 0.283 4.623 4.340 0.000 0.000 0.287 316 L C 0.858 177.711 176.870 -0.029 0.000 1.072 316 L CA 0.039 54.869 54.840 -0.017 0.000 0.819 316 L CB 0.099 42.116 42.059 -0.070 0.000 1.176 316 L HN -0.022 nan 8.230 nan 0.000 0.435 317 I N 3.354 123.919 120.570 -0.009 0.000 2.206 317 I HA 0.006 4.176 4.170 0.000 0.000 0.239 317 I C 0.590 176.706 176.117 -0.002 0.000 1.078 317 I CA 0.909 62.206 61.300 -0.005 0.000 1.367 317 I CB -1.174 36.832 38.000 0.011 0.000 1.078 317 I HN 0.868 nan 8.210 nan 0.000 0.413 318 N N -1.451 117.261 118.700 0.019 0.000 3.106 318 N HA 0.370 5.110 4.740 0.000 0.000 0.253 318 N C -0.743 174.802 175.510 0.058 0.000 1.506 318 N CA -0.660 52.422 53.050 0.053 0.000 0.876 318 N CB 1.917 40.499 38.487 0.158 0.000 1.452 318 N HN -0.046 nan 8.380 nan 0.000 0.542 319 S N -1.801 113.941 115.700 0.070 0.000 2.840 319 S HA 0.824 5.294 4.470 0.000 0.000 0.307 319 S C -1.667 172.978 174.600 0.074 0.000 1.180 319 S CA -0.398 57.843 58.200 0.070 0.000 0.846 319 S CB 1.310 64.503 63.200 -0.011 0.000 1.233 319 S HN 0.854 nan 8.310 nan 0.000 0.548 320 T N 0.931 115.507 114.554 0.036 0.000 2.916 320 T HA 0.444 4.794 4.350 0.000 0.000 0.305 320 T C -2.195 172.472 174.700 -0.055 0.000 1.119 320 T CA -0.633 61.436 62.100 -0.051 0.000 1.008 320 T CB 1.131 69.989 68.868 -0.017 0.000 1.129 320 T HN 0.670 nan 8.240 nan 0.000 0.480 321 D N 5.325 125.656 120.400 -0.116 0.000 2.522 321 D HA 0.161 4.801 4.640 0.000 0.000 0.218 321 D C 1.496 177.682 176.300 -0.189 0.000 1.149 321 D CA -0.439 53.470 54.000 -0.152 0.000 0.981 321 D CB 0.184 40.871 40.800 -0.187 0.000 1.041 321 D HN 0.466 nan 8.370 nan 0.000 0.518 322 L N 0.867 122.019 121.223 -0.119 0.000 2.131 322 L HA -0.211 4.129 4.340 0.000 0.000 0.210 322 L C 2.595 179.309 176.870 -0.260 0.000 1.092 322 L CA 0.953 55.691 54.840 -0.169 0.000 0.759 322 L CB -0.544 41.385 42.059 -0.217 0.000 0.903 322 L HN 0.352 nan 8.230 nan 0.000 0.435 323 M N -0.881 118.595 119.600 -0.206 0.000 2.279 323 M HA -0.127 4.353 4.480 0.000 0.000 0.264 323 M C 1.187 177.363 176.300 -0.207 0.000 1.062 323 M CA 1.743 56.932 55.300 -0.185 0.000 1.099 323 M CB -1.380 31.143 32.600 -0.128 0.000 1.394 323 M HN 0.179 nan 8.290 nan 0.000 0.426 324 N N 0.219 118.747 118.700 -0.287 0.000 2.461 324 N HA 0.017 4.757 4.740 0.000 0.000 0.188 324 N C 0.879 176.132 175.510 -0.428 0.000 1.134 324 N CA 0.642 53.486 53.050 -0.343 0.000 0.878 324 N CB -0.446 37.812 38.487 -0.380 0.000 0.972 324 N HN 0.588 nan 8.380 nan 0.000 0.456 325 Y N 0.060 120.197 120.300 -0.271 0.000 2.511 325 Y HA 0.163 4.713 4.550 0.000 0.000 0.279 325 Y C 0.426 176.257 175.900 -0.115 0.000 1.157 325 Y CA -0.129 57.828 58.100 -0.237 0.000 1.300 325 Y CB 0.317 38.490 38.460 -0.479 0.000 1.052 325 Y HN -0.010 nan 8.280 nan 0.000 0.529 326 N N -0.942 117.747 118.700 -0.020 0.000 2.402 326 N HA 0.153 4.893 4.740 0.000 0.000 0.294 326 N C 0.719 176.223 175.510 -0.010 0.000 1.203 326 N CA 0.243 53.320 53.050 0.044 0.000 0.838 326 N CB 1.332 39.843 38.487 0.039 0.000 1.306 326 N HN -0.036 nan 8.380 nan 0.000 0.510 327 T N -2.850 111.716 114.554 0.020 0.000 3.086 327 T HA 0.289 4.639 4.350 0.000 0.000 0.250 327 T C 0.677 175.378 174.700 0.002 0.000 1.074 327 T CA 0.201 62.301 62.100 -0.001 0.000 0.988 327 T CB 0.544 69.418 68.868 0.011 0.000 0.988 327 T HN 0.291 nan 8.240 nan 0.000 0.530 328 R N 0.157 120.662 120.500 0.010 0.000 2.912 328 R HA 0.758 5.098 4.340 0.000 0.000 0.262 328 R C -1.022 175.269 176.300 -0.015 0.000 1.057 328 R CA -0.759 55.342 56.100 0.003 0.000 0.981 328 R CB 1.999 32.311 30.300 0.020 0.000 1.201 328 R HN 0.026 nan 8.270 nan 0.000 0.484 329 S N -0.503 115.181 115.700 -0.026 0.000 2.568 329 S HA 0.250 4.720 4.470 0.000 0.000 0.302 329 S C 0.623 175.188 174.600 -0.058 0.000 1.082 329 S CA -0.687 57.484 58.200 -0.047 0.000 1.009 329 S CB 1.934 65.101 63.200 -0.056 0.000 1.069 329 S HN 0.787 nan 8.310 nan 0.000 0.500 330 T N -1.195 113.314 114.554 -0.075 0.000 3.015 330 T HA 0.406 4.757 4.350 0.000 0.000 0.250 330 T C 0.729 175.336 174.700 -0.155 0.000 1.057 330 T CA 0.194 62.233 62.100 -0.101 0.000 1.066 330 T CB 0.145 68.968 68.868 -0.076 0.000 0.959 330 T HN 0.700 nan 8.240 nan 0.000 0.488 331 G N 0.936 109.658 108.800 -0.130 0.000 2.660 331 G HA2 0.608 4.568 3.960 0.000 0.000 0.294 331 G HA3 0.608 4.568 3.960 0.000 0.000 0.294 331 G C -1.955 172.879 174.900 -0.111 0.000 1.369 331 G CA -0.778 44.235 45.100 -0.145 0.000 0.912 331 G HN 0.161 nan 8.290 nan 0.000 0.479 332 L N 1.516 122.672 121.223 -0.112 0.000 2.272 332 L HA 0.737 5.077 4.340 0.000 0.000 0.289 332 L C 1.117 177.959 176.870 -0.047 0.000 1.032 332 L CA 1.166 55.963 54.840 -0.072 0.000 0.810 332 L CB 0.413 42.431 42.059 -0.068 0.000 1.205 332 L HN 1.443 nan 8.230 nan 0.000 0.422 333 G N 2.746 111.527 108.800 -0.032 0.000 2.662 333 G HA2 0.336 4.296 3.960 0.000 0.000 0.236 333 G HA3 0.336 4.296 3.960 0.000 0.000 0.236 333 G C 0.322 175.212 174.900 -0.015 0.000 1.212 333 G CA -0.231 44.860 45.100 -0.015 0.000 0.968 333 G HN 1.670 nan 8.290 nan 0.000 0.576 334 G N 0.067 108.868 108.800 0.001 0.000 2.681 334 G HA2 0.343 4.304 3.960 0.000 0.000 0.220 334 G HA3 0.343 4.304 3.960 0.000 0.000 0.220 334 G C -1.880 173.020 174.900 0.001 0.000 1.353 334 G CA 0.894 45.995 45.100 0.002 0.000 0.872 334 G HN 1.551 nan 8.290 nan 0.000 0.557 335 P HA 0.560 nan 4.420 nan 0.000 0.279 335 P C 0.060 177.359 177.300 -0.002 0.000 1.276 335 P CA 0.491 63.582 63.100 -0.014 0.000 0.801 335 P CB 1.302 32.978 31.700 -0.040 0.000 1.127 336 T N -3.463 111.110 114.554 0.031 0.000 2.916 336 T HA 0.599 4.949 4.350 0.000 0.000 0.292 336 T C -0.666 174.096 174.700 0.104 0.000 1.064 336 T CA -0.778 61.348 62.100 0.043 0.000 1.011 336 T CB 0.962 69.843 68.868 0.022 0.000 1.152 336 T HN 0.139 nan 8.240 nan 0.000 0.510 337 V N 2.008 121.977 119.914 0.092 0.000 2.444 337 V HA 0.596 4.716 4.120 0.000 0.000 0.294 337 V C -1.068 175.125 176.094 0.166 0.000 1.022 337 V CA -0.661 61.712 62.300 0.121 0.000 0.850 337 V CB 1.082 32.929 31.823 0.040 0.000 0.992 337 V HN 1.161 nan 8.190 nan 0.000 0.426 338 H N 3.598 122.745 119.070 0.130 0.000 2.840 338 H HA 0.427 4.983 4.556 0.000 0.000 0.340 338 H C -0.116 175.238 175.328 0.043 0.000 1.004 338 H CA -0.410 55.660 56.048 0.037 0.000 1.288 338 H CB 1.234 30.918 29.762 -0.130 0.000 1.607 338 H HN 0.673 nan 8.280 nan 0.000 0.522 339 Q N 3.941 123.428 119.800 -0.521 0.000 2.439 339 Q HA -0.226 4.114 4.340 0.000 0.000 0.325 339 Q C 0.891 176.634 176.000 -0.429 0.000 1.372 339 Q CA 1.128 56.643 55.803 -0.480 0.000 0.909 339 Q CB -1.489 26.893 28.738 -0.595 0.000 1.167 339 Q HN 1.307 nan 8.270 nan 0.000 0.418 340 G N -0.437 108.038 108.800 -0.542 0.000 2.143 340 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 340 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 340 G C -0.080 174.544 174.900 -0.461 0.000 0.991 340 G CA 0.441 44.961 45.100 -0.966 0.000 0.689 340 G HN 0.368 nan 8.290 nan 0.000 0.522 341 R N -0.888 119.479 120.500 -0.222 0.000 2.686 341 R HA 0.652 4.992 4.340 0.000 0.000 0.283 341 R C -0.535 175.678 176.300 -0.144 0.000 0.978 341 R CA -0.981 55.003 56.100 -0.194 0.000 0.897 341 R CB 1.891 32.056 30.300 -0.226 0.000 1.192 341 R HN 0.127 nan 8.270 nan 0.000 0.457 342 L N 3.643 124.713 121.223 -0.255 0.000 2.264 342 L HA 0.426 4.766 4.340 0.000 0.000 0.289 342 L C -1.316 175.360 176.870 -0.324 0.000 1.044 342 L CA -0.492 54.246 54.840 -0.171 0.000 0.807 342 L CB 0.523 42.503 42.059 -0.133 0.000 1.192 342 L HN 0.638 nan 8.230 nan 0.000 0.425 343 Y N 3.153 123.406 120.300 -0.079 0.000 2.335 343 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 343 Y C 0.740 176.571 175.900 -0.114 0.000 0.977 343 Y CA -0.500 57.541 58.100 -0.098 0.000 1.114 343 Y CB 1.832 40.247 38.460 -0.075 0.000 1.182 343 Y HN 0.673 nan 8.280 nan 0.000 0.463 344 A N 2.169 124.962 122.820 -0.047 0.000 2.346 344 A HA 0.488 4.808 4.320 0.000 0.000 0.252 344 A C 0.174 177.780 177.584 0.036 0.000 1.089 344 A CA -0.502 51.452 52.037 -0.138 0.000 0.797 344 A CB 0.077 18.906 19.000 -0.285 0.000 1.047 344 A HN 0.725 nan 8.150 nan 0.000 0.494 345 S N -0.187 115.544 115.700 0.051 0.000 2.603 345 S HA 0.265 4.735 4.470 0.000 0.000 0.268 345 S C -0.123 174.725 174.600 0.412 0.000 1.317 345 S CA -0.354 57.963 58.200 0.194 0.000 1.012 345 S CB 0.662 63.965 63.200 0.173 0.000 0.926 345 S HN 0.662 nan 8.310 nan 0.000 0.539 346 D N 0.662 121.263 120.400 0.334 0.000 2.433 346 D HA 0.103 4.743 4.640 0.000 0.000 0.211 346 D C 0.671 177.073 176.300 0.171 0.000 1.114 346 D CA 0.212 54.446 54.000 0.390 0.000 0.837 346 D CB 0.282 41.307 40.800 0.376 0.000 0.984 346 D HN 0.643 nan 8.370 nan 0.000 0.505 347 T N -0.700 113.933 114.554 0.131 0.000 2.882 347 T HA 0.427 4.777 4.350 0.000 0.000 0.287 347 T C -2.643 172.070 174.700 0.021 0.000 1.014 347 T CA -1.652 60.486 62.100 0.063 0.000 1.049 347 T CB 1.494 70.399 68.868 0.062 0.000 1.001 347 T HN -0.267 nan 8.240 nan 0.000 0.525 348 P HA 0.450 nan 4.420 nan 0.000 0.269 348 P C 0.950 178.231 177.300 -0.031 0.000 1.215 348 P CA 0.973 64.045 63.100 -0.047 0.000 0.780 348 P CB 0.022 31.703 31.700 -0.032 0.000 0.898 349 G N 0.745 109.507 108.800 -0.063 0.000 2.584 349 G HA2 -0.263 3.697 3.960 0.000 0.000 0.229 349 G HA3 -0.263 3.697 3.960 0.000 0.000 0.229 349 G C 0.566 175.419 174.900 -0.079 0.000 1.320 349 G CA -0.159 44.918 45.100 -0.038 0.000 0.891 349 G HN 0.477 nan 8.290 nan 0.000 0.573 350 L N 1.519 122.739 121.223 -0.004 0.000 2.395 350 L HA 0.280 4.620 4.340 0.000 0.000 0.218 350 L C 2.443 179.458 176.870 0.241 0.000 1.130 350 L CA 1.512 56.396 54.840 0.073 0.000 0.826 350 L CB -0.572 41.542 42.059 0.092 0.000 0.941 350 L HN 2.201 nan 8.230 nan 0.000 0.451 351 G N 0.308 109.192 108.800 0.141 0.000 2.132 351 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 351 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 351 G C -0.226 174.721 174.900 0.078 0.000 1.000 351 G CA 0.227 45.407 45.100 0.133 0.000 0.693 351 G HN 0.201 nan 8.290 nan 0.000 0.515 352 V N 0.521 120.466 119.914 0.052 0.000 2.932 352 V HA 0.895 5.015 4.120 0.000 0.000 0.307 352 V C 0.097 176.179 176.094 -0.020 0.000 1.147 352 V CA 0.597 62.902 62.300 0.009 0.000 0.951 352 V CB 2.436 34.262 31.823 0.006 0.000 1.031 352 V HN 1.190 nan 8.190 nan 0.000 0.426 353 T N 3.991 118.510 114.554 -0.058 0.000 2.924 353 T HA 0.759 5.109 4.350 0.000 0.000 0.291 353 T C -3.107 171.456 174.700 -0.230 0.000 1.045 353 T CA -2.443 59.595 62.100 -0.103 0.000 1.015 353 T CB 1.950 70.785 68.868 -0.055 0.000 1.103 353 T HN 0.491 nan 8.240 nan 0.000 0.496 354 P HA 0.204 nan 4.420 nan 0.000 0.271 354 P C -0.568 176.280 177.300 -0.755 0.000 1.220 354 P CA -0.188 62.476 63.100 -0.726 0.000 0.768 354 P CB 0.270 31.208 31.700 -1.271 0.000 0.848 355 D N 3.250 123.367 120.400 -0.472 0.000 2.455 355 D HA 0.030 4.670 4.640 0.000 0.000 0.234 355 D C 0.457 176.582 176.300 -0.292 0.000 1.224 355 D CA -0.038 53.791 54.000 -0.285 0.000 0.999 355 D CB -0.297 40.405 40.800 -0.164 0.000 1.072 355 D HN 0.156 nan 8.370 nan 0.000 0.514 356 F N 1.844 121.709 119.950 -0.143 0.000 2.234 356 F HA -0.112 4.415 4.527 0.000 0.000 0.299 356 F C 2.375 178.122 175.800 -0.088 0.000 1.087 356 F CA 0.603 58.501 58.000 -0.170 0.000 1.340 356 F CB -0.477 38.447 39.000 -0.125 0.000 1.031 356 F HN 0.427 nan 8.300 nan 0.000 0.500 357 N N -0.149 118.617 118.700 0.110 0.000 2.166 357 N HA -0.158 4.582 4.740 0.000 0.000 0.186 357 N C 1.798 177.333 175.510 0.043 0.000 1.019 357 N CA 1.531 54.623 53.050 0.069 0.000 0.856 357 N CB 0.010 38.525 38.487 0.046 0.000 0.993 357 N HN 0.191 nan 8.380 nan 0.000 0.426 358 S N 0.785 116.490 115.700 0.008 0.000 2.395 358 S HA 0.087 4.557 4.470 0.000 0.000 0.225 358 S C 2.065 176.674 174.600 0.015 0.000 1.027 358 S CA 0.306 58.507 58.200 0.002 0.000 0.965 358 S CB 0.013 63.198 63.200 -0.025 0.000 0.812 358 S HN 0.264 nan 8.310 nan 0.000 0.482 359 L N 0.817 122.035 121.223 -0.009 0.000 2.109 359 L HA 0.120 4.460 4.340 0.000 0.000 0.207 359 L C 1.585 178.551 176.870 0.159 0.000 1.086 359 L CA 0.720 55.576 54.840 0.028 0.000 0.760 359 L CB -0.991 40.970 42.059 -0.165 0.000 0.910 359 L HN 0.541 nan 8.230 nan 0.000 0.437 360 G N -0.779 108.122 108.800 0.169 0.000 2.545 360 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 360 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 360 G C -0.202 174.875 174.900 0.294 0.000 1.314 360 G CA -0.490 44.724 45.100 0.190 0.000 0.906 360 G HN 0.512 nan 8.290 nan 0.000 0.563 361 A N 1.728 124.663 122.820 0.191 0.000 2.462 361 A HA 0.638 4.958 4.320 0.000 0.000 0.243 361 A C -1.239 176.404 177.584 0.098 0.000 1.076 361 A CA 0.135 52.257 52.037 0.140 0.000 0.773 361 A CB -0.171 18.859 19.000 0.050 0.000 1.010 361 A HN 0.838 nan 8.150 nan 0.000 0.493 362 P HA 0.130 nan 4.420 nan 0.000 0.271 362 P C 0.988 178.131 177.300 -0.263 0.000 1.216 362 P CA -0.080 62.708 63.100 -0.520 0.000 0.771 362 P CB 0.957 32.212 31.700 -0.743 0.000 0.864 363 V N 0.102 119.887 119.914 -0.214 0.000 3.041 363 V HA 0.326 4.446 4.120 0.000 0.000 0.260 363 V C 0.614 176.592 176.094 -0.193 0.000 1.105 363 V CA 1.247 63.472 62.300 -0.125 0.000 1.125 363 V CB -1.009 30.794 31.823 -0.033 0.000 0.730 363 V HN 0.683 nan 8.190 nan 0.000 0.479 364 A N -0.286 122.352 122.820 -0.303 0.000 2.589 364 A HA 0.716 5.036 4.320 0.000 0.000 0.296 364 A C -1.884 175.317 177.584 -0.637 0.000 1.062 364 A CA -0.160 51.548 52.037 -0.548 0.000 0.686 364 A CB 1.935 20.549 19.000 -0.644 0.000 1.282 364 A HN 0.281 nan 8.150 nan 0.000 0.404 365 D N 1.214 121.118 120.400 -0.826 0.000 2.763 365 D HA 0.419 5.059 4.640 0.000 0.000 0.235 365 D C -1.526 174.475 176.300 -0.499 0.000 1.334 365 D CA 0.087 53.812 54.000 -0.458 0.000 0.950 365 D CB 0.705 41.344 40.800 -0.267 0.000 1.433 365 D HN 0.490 nan 8.370 nan 0.000 0.580 366 W N 3.087 124.389 121.300 0.003 0.000 2.475 366 W HA 0.751 5.411 4.660 0.000 0.000 0.317 366 W C -0.312 176.219 176.519 0.019 0.000 1.046 366 W CA -1.132 56.219 57.345 0.011 0.000 1.215 366 W CB 1.932 31.405 29.460 0.021 0.000 1.335 366 W HN 0.432 nan 8.180 nan 0.000 0.471 367 A N 3.630 126.566 122.820 0.193 0.000 2.371 367 A HA 0.629 4.949 4.320 0.000 0.000 0.311 367 A C -1.105 176.541 177.584 0.104 0.000 1.068 367 A CA -0.670 51.442 52.037 0.125 0.000 0.744 367 A CB 1.788 20.828 19.000 0.067 0.000 1.239 367 A HN 0.598 nan 8.150 nan 0.000 0.435 368 L N 0.000 121.274 121.223 0.085 0.000 2.949 368 L HA 0.000 4.340 4.340 0.000 0.000 0.249 368 L CA 0.000 54.877 54.840 0.061 0.000 0.813 368 L CB 0.000 42.089 42.059 0.050 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502