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 2pnf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIKLQGKVS LVTGSTRGIG RAIAEKLASA GSTVIITGTS GERAKAVAEE DATA SEQUENCE IANKYGVKAH GVEMNLLSEE SINKAFEEIY NLVDGIDILV NNAGITRDKL DATA SEQUENCE FLRMSLLDWE EVLKVNLTGT FLVTQNSLRK MIKQRWGRIV NISSVVGFTG DATA SEQUENCE NVGQVNYSTT KAGLIGFTKS LAKELAPRNV LVNAVAPGFI ETDMTAVLSE DATA SEQUENCE EIKQKYKEQI PLGRFGSPEE VANVVLFLCS ELASYITGEV IHVNGGMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 E N 3.887 124.106 120.200 0.032 0.000 2.199 2 E HA 0.701 5.051 4.350 -0.000 0.000 0.269 2 E C -1.214 175.408 176.600 0.037 0.000 0.899 2 E CA -0.648 55.770 56.400 0.031 0.000 0.772 2 E CB 1.548 31.261 29.700 0.022 0.000 1.155 2 E HN 0.771 nan 8.360 nan 0.000 0.408 3 I N 4.435 125.030 120.570 0.041 0.000 2.328 3 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 3 I C -0.265 175.869 176.117 0.028 0.000 1.012 3 I CA -0.402 60.926 61.300 0.047 0.000 1.195 3 I CB 1.132 39.171 38.000 0.065 0.000 1.350 3 I HN 0.283 nan 8.210 nan 0.000 0.464 4 K N 6.915 127.325 120.400 0.016 0.000 2.378 4 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 4 K C -0.601 175.989 176.600 -0.017 0.000 0.931 4 K CA -0.601 55.685 56.287 -0.001 0.000 0.794 4 K CB 1.718 34.213 32.500 -0.008 0.000 1.181 4 K HN 0.612 nan 8.250 nan 0.000 0.425 5 L N 3.130 124.340 121.223 -0.023 0.000 3.122 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 5 L C 0.104 176.943 176.870 -0.051 0.000 1.222 5 L CA -0.371 54.446 54.840 -0.038 0.000 1.028 5 L CB 0.827 42.881 42.059 -0.010 0.000 1.386 5 L HN 0.603 nan 8.230 nan 0.000 0.578 6 Q N 0.796 120.568 119.800 -0.046 0.000 2.286 6 Q HA 0.139 4.479 4.340 -0.000 0.000 0.290 6 Q C 1.226 177.190 176.000 -0.060 0.000 1.049 6 Q CA 1.200 56.978 55.803 -0.042 0.000 0.923 6 Q CB 0.712 29.431 28.738 -0.031 0.000 1.183 6 Q HN 0.479 nan 8.270 nan 0.000 0.383 7 G N 2.220 110.991 108.800 -0.048 0.000 2.213 7 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 7 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 7 G C 0.048 174.912 174.900 -0.059 0.000 0.991 7 G CA -0.254 44.814 45.100 -0.053 0.000 0.629 7 G HN 0.422 nan 8.290 nan 0.000 0.517 8 K N 0.213 120.576 120.400 -0.063 0.000 2.095 8 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 8 K C -0.269 176.333 176.600 0.003 0.000 0.977 8 K CA -0.570 55.689 56.287 -0.046 0.000 0.900 8 K CB 2.424 34.889 32.500 -0.058 0.000 1.060 8 K HN 0.131 nan 8.250 nan 0.000 0.449 9 V N 1.548 121.484 119.914 0.037 0.000 2.444 9 V HA 0.236 4.356 4.120 -0.000 0.000 0.294 9 V C -0.530 175.600 176.094 0.061 0.000 1.022 9 V CA -0.647 61.680 62.300 0.045 0.000 0.850 9 V CB 1.800 33.654 31.823 0.051 0.000 0.992 9 V HN 0.686 nan 8.190 nan 0.000 0.426 10 S N 5.264 120.989 115.700 0.042 0.000 2.478 10 S HA 0.670 5.139 4.470 -0.000 0.000 0.312 10 S C -0.727 173.886 174.600 0.022 0.000 1.094 10 S CA -0.434 57.792 58.200 0.043 0.000 1.081 10 S CB 1.559 64.777 63.200 0.031 0.000 1.007 10 S HN 0.587 nan 8.310 nan 0.000 0.475 11 L N 4.894 126.133 121.223 0.027 0.000 2.272 11 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 11 L C -1.218 175.658 176.870 0.010 0.000 1.032 11 L CA -0.292 54.549 54.840 0.001 0.000 0.810 11 L CB 1.047 43.110 42.059 0.006 0.000 1.205 11 L HN 0.430 nan 8.230 nan 0.000 0.422 12 V N 4.106 124.017 119.914 -0.006 0.000 2.376 12 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 12 V C 0.255 176.344 176.094 -0.007 0.000 1.015 12 V CA -0.409 61.892 62.300 0.001 0.000 0.834 12 V CB 1.555 33.376 31.823 -0.002 0.000 1.001 12 V HN 0.897 nan 8.190 nan 0.000 0.428 13 T N 0.727 115.282 114.554 0.001 0.000 2.910 13 T HA 0.533 4.882 4.350 -0.000 0.000 0.293 13 T C 1.015 175.713 174.700 -0.004 0.000 1.015 13 T CA 0.325 62.422 62.100 -0.006 0.000 1.094 13 T CB 1.360 70.233 68.868 0.008 0.000 0.968 13 T HN 1.902 nan 8.240 nan 0.000 0.521 14 G N 1.647 110.441 108.800 -0.009 0.000 2.314 14 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.292 14 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.292 14 G C 0.365 175.263 174.900 -0.003 0.000 1.059 14 G CA 0.140 45.237 45.100 -0.005 0.000 0.982 14 G HN 1.615 nan 8.290 nan 0.000 0.505 15 S N -1.504 114.192 115.700 -0.006 0.000 2.601 15 S HA 0.293 4.762 4.470 -0.000 0.000 0.244 15 S C 1.705 176.304 174.600 -0.001 0.000 1.001 15 S CA 0.819 59.017 58.200 -0.003 0.000 0.984 15 S CB 0.512 63.709 63.200 -0.006 0.000 0.842 15 S HN 1.128 nan 8.310 nan 0.000 0.474 16 T N 0.128 114.681 114.554 -0.003 0.000 3.088 16 T HA 0.187 4.536 4.350 -0.000 0.000 0.259 16 T C 0.644 175.345 174.700 0.003 0.000 1.122 16 T CA -0.089 62.011 62.100 -0.001 0.000 1.095 16 T CB -0.317 68.548 68.868 -0.004 0.000 0.930 16 T HN 0.766 nan 8.240 nan 0.000 0.508 17 R N -1.533 118.969 120.500 0.003 0.000 2.756 17 R HA 0.572 4.912 4.340 -0.000 0.000 0.273 17 R C 0.565 176.867 176.300 0.004 0.000 1.030 17 R CA -0.651 55.452 56.100 0.004 0.000 0.887 17 R CB -0.033 30.267 30.300 -0.001 0.000 1.274 17 R HN 0.255 nan 8.270 nan 0.000 0.461 18 G N 0.795 109.597 108.800 0.003 0.000 2.582 18 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.288 18 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.288 18 G C 0.729 175.635 174.900 0.009 0.000 1.247 18 G CA 0.447 45.548 45.100 0.002 0.000 0.972 18 G HN 0.628 nan 8.290 nan 0.000 0.557 19 I N 1.777 122.352 120.570 0.010 0.000 2.286 19 I HA -0.066 4.103 4.170 -0.000 0.000 0.248 19 I C 3.074 179.201 176.117 0.016 0.000 1.115 19 I CA 1.871 63.181 61.300 0.017 0.000 1.392 19 I CB -0.704 37.309 38.000 0.022 0.000 1.065 19 I HN 0.663 nan 8.210 nan 0.000 0.418 20 G N 0.548 109.356 108.800 0.012 0.000 2.446 20 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 20 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 20 G C 1.772 176.677 174.900 0.007 0.000 1.168 20 G CA 0.816 45.922 45.100 0.009 0.000 0.771 20 G HN 0.288 nan 8.290 nan 0.000 0.551 21 R N 0.487 120.993 120.500 0.010 0.000 2.075 21 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 21 R C 2.870 179.180 176.300 0.017 0.000 1.126 21 R CA 1.414 57.523 56.100 0.014 0.000 0.963 21 R CB -0.381 29.930 30.300 0.020 0.000 0.858 21 R HN 0.281 nan 8.270 nan 0.000 0.435 22 A N 0.980 123.812 122.820 0.020 0.000 1.902 22 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 22 A C 2.121 179.708 177.584 0.005 0.000 1.181 22 A CA 1.413 53.464 52.037 0.023 0.000 0.623 22 A CB -0.485 18.532 19.000 0.028 0.000 0.818 22 A HN 0.365 nan 8.150 nan 0.000 0.443 23 I N -0.292 120.281 120.570 0.004 0.000 2.179 23 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 23 I C 2.992 179.093 176.117 -0.027 0.000 1.088 23 I CA 1.109 62.407 61.300 -0.003 0.000 1.357 23 I CB -0.357 37.647 38.000 0.007 0.000 1.051 23 I HN 0.352 nan 8.210 nan 0.000 0.409 24 A N 0.308 123.113 122.820 -0.026 0.000 1.908 24 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 24 A C 2.232 179.753 177.584 -0.104 0.000 1.181 24 A CA 1.737 53.747 52.037 -0.046 0.000 0.627 24 A CB -0.598 18.387 19.000 -0.024 0.000 0.818 24 A HN 0.455 nan 8.150 nan 0.000 0.445 25 E N -0.710 119.432 120.200 -0.098 0.000 2.106 25 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 25 E C 2.080 178.443 176.600 -0.394 0.000 0.984 25 E CA 1.370 57.632 56.400 -0.230 0.000 0.806 25 E CB -0.096 29.608 29.700 0.007 0.000 0.750 25 E HN 0.509 nan 8.360 nan 0.000 0.458 26 K N 1.473 121.765 120.400 -0.180 0.000 2.025 26 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 26 K C 1.962 178.467 176.600 -0.158 0.000 1.049 26 K CA 1.037 57.240 56.287 -0.140 0.000 0.933 26 K CB -0.349 32.125 32.500 -0.044 0.000 0.714 26 K HN 0.056 nan 8.250 nan 0.000 0.438 27 L N 0.016 121.163 121.223 -0.126 0.000 2.083 27 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 27 L C 2.468 179.247 176.870 -0.151 0.000 1.083 27 L CA 1.263 56.047 54.840 -0.094 0.000 0.752 27 L CB -0.687 41.341 42.059 -0.052 0.000 0.899 27 L HN 0.267 nan 8.230 nan 0.000 0.433 28 A N 0.246 122.913 122.820 -0.255 0.000 1.933 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 28 A C 2.506 179.869 177.584 -0.368 0.000 1.175 28 A CA 1.868 53.721 52.037 -0.305 0.000 0.628 28 A CB -0.644 18.115 19.000 -0.402 0.000 0.814 28 A HN 0.522 nan 8.150 nan 0.000 0.444 29 S N -0.402 114.970 115.700 -0.546 0.000 2.474 29 S HA 0.207 4.676 4.470 -0.000 0.000 0.235 29 S C 1.599 176.153 174.600 -0.077 0.000 0.997 29 S CA 1.002 59.031 58.200 -0.286 0.000 0.949 29 S CB -0.313 62.765 63.200 -0.204 0.000 0.766 29 S HN 0.878 nan 8.310 nan 0.000 0.517 30 A N 0.268 123.036 122.820 -0.086 0.000 2.275 30 A HA 0.630 4.950 4.320 -0.000 0.000 0.212 30 A C 1.615 179.184 177.584 -0.025 0.000 1.201 30 A CA 0.356 52.375 52.037 -0.030 0.000 0.843 30 A CB -0.776 18.213 19.000 -0.017 0.000 0.873 30 A HN 1.476 nan 8.150 nan 0.000 0.492 31 G N -0.958 107.820 108.800 -0.038 0.000 2.176 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 31 G C 0.444 175.325 174.900 -0.032 0.000 0.986 31 G CA 0.415 45.500 45.100 -0.024 0.000 0.643 31 G HN 1.019 nan 8.290 nan 0.000 0.522 32 S N 0.398 116.073 115.700 -0.043 0.000 2.576 32 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 32 S C 0.931 175.510 174.600 -0.034 0.000 1.339 32 S CA 0.838 59.019 58.200 -0.032 0.000 1.039 32 S CB 0.568 63.754 63.200 -0.023 0.000 0.902 32 S HN 0.466 nan 8.310 nan 0.000 0.516 33 T N 3.835 118.377 114.554 -0.020 0.000 2.919 33 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 33 T C -0.136 174.553 174.700 -0.018 0.000 1.031 33 T CA -0.267 61.820 62.100 -0.022 0.000 1.127 33 T CB 0.492 69.362 68.868 0.005 0.000 0.952 33 T HN 0.711 nan 8.240 nan 0.000 0.540 34 V N 1.630 121.522 119.914 -0.036 0.000 2.823 34 V HA 0.753 4.872 4.120 -0.000 0.000 0.312 34 V C -0.755 175.335 176.094 -0.008 0.000 1.072 34 V CA -1.142 61.144 62.300 -0.024 0.000 0.937 34 V CB 1.774 33.573 31.823 -0.041 0.000 1.013 34 V HN 0.794 nan 8.190 nan 0.000 0.430 35 I N 4.704 125.274 120.570 0.000 0.000 2.382 35 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 35 I C -0.823 175.278 176.117 -0.026 0.000 1.002 35 I CA -0.558 60.742 61.300 0.000 0.000 1.135 35 I CB 1.762 39.738 38.000 -0.040 0.000 1.288 35 I HN 0.432 nan 8.210 nan 0.000 0.448 36 I N 5.111 125.668 120.570 -0.021 0.000 2.392 36 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 36 I C 0.526 176.619 176.117 -0.040 0.000 0.985 36 I CA -0.242 61.044 61.300 -0.025 0.000 1.221 36 I CB 1.531 39.523 38.000 -0.013 0.000 1.366 36 I HN 0.576 nan 8.210 nan 0.000 0.467 37 T N 1.933 116.462 114.554 -0.042 0.000 2.907 37 T HA 0.920 5.269 4.350 -0.000 0.000 0.292 37 T C -0.329 174.352 174.700 -0.032 0.000 1.043 37 T CA -0.705 61.364 62.100 -0.052 0.000 1.003 37 T CB 2.431 71.255 68.868 -0.074 0.000 1.084 37 T HN 0.928 nan 8.240 nan 0.000 0.483 38 G N 0.089 108.872 108.800 -0.030 0.000 2.623 38 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 38 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 38 G C 0.584 175.473 174.900 -0.018 0.000 1.437 38 G CA -0.058 45.030 45.100 -0.019 0.000 0.798 38 G HN 1.062 nan 8.290 nan 0.000 0.488 39 T N -2.491 112.056 114.554 -0.012 0.000 3.007 39 T HA 0.102 4.451 4.350 -0.000 0.000 0.270 39 T C 1.276 175.970 174.700 -0.010 0.000 1.107 39 T CA 1.393 63.487 62.100 -0.010 0.000 1.118 39 T CB 0.048 68.912 68.868 -0.007 0.000 0.889 39 T HN 0.850 nan 8.240 nan 0.000 0.506 40 S N 0.344 116.038 115.700 -0.011 0.000 2.498 40 S HA 0.581 5.051 4.470 -0.000 0.000 0.324 40 S C 1.475 176.068 174.600 -0.012 0.000 1.071 40 S CA -0.400 57.794 58.200 -0.010 0.000 1.113 40 S CB 0.737 63.932 63.200 -0.008 0.000 0.976 40 S HN 0.391 nan 8.310 nan 0.000 0.462 41 G N 3.150 111.942 108.800 -0.013 0.000 2.432 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 41 G C 1.094 175.987 174.900 -0.011 0.000 1.135 41 G CA 0.823 45.914 45.100 -0.016 0.000 0.767 41 G HN 0.762 nan 8.290 nan 0.000 0.550 42 E N -0.089 120.106 120.200 -0.008 0.000 2.077 42 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 42 E C 2.575 179.172 176.600 -0.005 0.000 0.989 42 E CA 0.819 57.216 56.400 -0.005 0.000 0.800 42 E CB -0.002 29.696 29.700 -0.004 0.000 0.746 42 E HN 0.243 nan 8.360 nan 0.000 0.452 43 R N 0.646 121.143 120.500 -0.006 0.000 2.075 43 R HA -0.030 4.309 4.340 -0.000 0.000 0.232 43 R C 1.918 178.215 176.300 -0.005 0.000 1.126 43 R CA 1.689 57.786 56.100 -0.005 0.000 0.963 43 R CB -0.805 29.492 30.300 -0.006 0.000 0.858 43 R HN 0.185 nan 8.270 nan 0.000 0.435 44 A N 0.729 123.544 122.820 -0.008 0.000 1.902 44 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 44 A C 1.981 179.563 177.584 -0.005 0.000 1.181 44 A CA 1.689 53.720 52.037 -0.010 0.000 0.623 44 A CB -0.388 18.601 19.000 -0.018 0.000 0.818 44 A HN 0.384 nan 8.150 nan 0.000 0.443 45 K N -0.346 120.053 120.400 -0.003 0.000 2.148 45 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 45 K C 2.264 178.865 176.600 0.001 0.000 1.050 45 K CA 0.921 57.209 56.287 0.003 0.000 0.942 45 K CB -0.258 32.245 32.500 0.005 0.000 0.724 45 K HN 0.443 nan 8.250 nan 0.000 0.446 46 A N 1.042 123.862 122.820 -0.001 0.000 1.873 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 46 A C 2.353 179.938 177.584 0.001 0.000 1.186 46 A CA 1.239 53.276 52.037 -0.001 0.000 0.616 46 A CB -0.580 18.419 19.000 -0.001 0.000 0.823 46 A HN 0.051 nan 8.150 nan 0.000 0.442 47 V N -0.052 119.863 119.914 0.002 0.000 2.358 47 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 47 V C 3.047 179.147 176.094 0.010 0.000 1.047 47 V CA 1.830 64.135 62.300 0.008 0.000 1.035 47 V CB -1.210 30.618 31.823 0.008 0.000 0.658 47 V HN 0.608 nan 8.190 nan 0.000 0.452 48 A N -0.211 122.610 122.820 0.001 0.000 1.908 48 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 48 A C 2.271 179.849 177.584 -0.010 0.000 1.181 48 A CA 2.140 54.172 52.037 -0.008 0.000 0.627 48 A CB -0.507 18.484 19.000 -0.016 0.000 0.818 48 A HN 0.647 nan 8.150 nan 0.000 0.445 49 E N -0.072 120.123 120.200 -0.008 0.000 2.077 49 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 49 E C 1.882 178.480 176.600 -0.003 0.000 0.989 49 E CA 1.376 57.770 56.400 -0.010 0.000 0.800 49 E CB -0.152 29.543 29.700 -0.008 0.000 0.746 49 E HN 0.749 nan 8.360 nan 0.000 0.452 50 E N 0.322 120.524 120.200 0.004 0.000 2.077 50 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 50 E C 2.230 178.844 176.600 0.023 0.000 0.989 50 E CA 1.253 57.656 56.400 0.004 0.000 0.800 50 E CB -0.116 29.589 29.700 0.008 0.000 0.746 50 E HN 0.402 nan 8.360 nan 0.000 0.452 51 I N 1.173 121.780 120.570 0.063 0.000 2.226 51 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 51 I C 2.557 178.767 176.117 0.155 0.000 1.100 51 I CA 0.863 62.260 61.300 0.161 0.000 1.374 51 I CB -0.288 37.794 38.000 0.136 0.000 1.057 51 I HN 0.082 nan 8.210 nan 0.000 0.413 52 A N 0.878 123.734 122.820 0.059 0.000 1.933 52 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 52 A C 2.043 179.637 177.584 0.017 0.000 1.175 52 A CA 1.803 53.859 52.037 0.031 0.000 0.628 52 A CB -0.574 18.413 19.000 -0.022 0.000 0.814 52 A HN 0.403 nan 8.150 nan 0.000 0.444 53 N N -0.355 118.341 118.700 -0.007 0.000 2.216 53 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 53 N C 1.671 177.134 175.510 -0.077 0.000 1.017 53 N CA 1.482 54.512 53.050 -0.034 0.000 0.861 53 N CB -0.278 38.188 38.487 -0.036 0.000 0.986 53 N HN 0.692 nan 8.380 nan 0.000 0.428 54 K N -0.305 120.018 120.400 -0.129 0.000 2.103 54 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 54 K C 0.857 177.175 176.600 -0.470 0.000 1.052 54 K CA 1.129 57.217 56.287 -0.332 0.000 0.945 54 K CB 0.049 32.263 32.500 -0.476 0.000 0.722 54 K HN 0.155 nan 8.250 nan 0.000 0.443 55 Y N -1.133 119.158 120.300 -0.015 0.000 2.442 55 Y HA 0.277 4.827 4.550 -0.000 0.000 0.250 55 Y C 1.162 177.052 175.900 -0.017 0.000 1.113 55 Y CA 0.224 58.316 58.100 -0.013 0.000 1.273 55 Y CB 1.255 39.708 38.460 -0.012 0.000 1.138 55 Y HN 0.278 nan 8.280 nan 0.000 0.522 56 G N 1.127 109.980 108.800 0.088 0.000 2.147 56 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 56 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 56 G C 0.079 175.004 174.900 0.042 0.000 1.005 56 G CA 0.234 45.361 45.100 0.045 0.000 0.713 56 G HN 0.410 nan 8.290 nan 0.000 0.515 57 V N -3.030 116.918 119.914 0.056 0.000 2.966 57 V HA 0.808 4.928 4.120 -0.000 0.000 0.317 57 V C 0.769 176.841 176.094 -0.037 0.000 1.070 57 V CA -1.032 61.274 62.300 0.011 0.000 1.008 57 V CB 1.696 33.523 31.823 0.005 0.000 1.070 57 V HN 0.437 nan 8.190 nan 0.000 0.457 58 K N 1.621 121.980 120.400 -0.069 0.000 2.349 58 K HA 0.635 4.954 4.320 -0.000 0.000 0.288 58 K C -0.321 176.137 176.600 -0.238 0.000 1.058 58 K CA 0.297 56.494 56.287 -0.149 0.000 0.953 58 K CB 0.422 32.863 32.500 -0.099 0.000 0.997 58 K HN 1.208 nan 8.250 nan 0.000 0.477 59 A N 4.743 127.346 122.820 -0.362 0.000 2.475 59 A HA 0.536 4.856 4.320 -0.000 0.000 0.301 59 A C -1.627 175.647 177.584 -0.517 0.000 1.059 59 A CA -0.846 50.990 52.037 -0.336 0.000 0.710 59 A CB 1.065 19.985 19.000 -0.133 0.000 1.288 59 A HN 0.825 nan 8.150 nan 0.000 0.408 60 H N 0.122 119.173 119.070 -0.032 0.000 2.806 60 H HA 0.636 5.192 4.556 -0.000 0.000 0.367 60 H C -0.086 175.210 175.328 -0.052 0.000 1.136 60 H CA -0.280 55.741 56.048 -0.044 0.000 1.178 60 H CB 2.216 31.941 29.762 -0.062 0.000 1.718 60 H HN 0.972 nan 8.280 nan 0.000 0.540 61 G N 0.789 109.633 108.800 0.075 0.000 2.461 61 G HA2 0.552 4.512 3.960 -0.000 0.000 0.323 61 G HA3 0.552 4.512 3.960 -0.000 0.000 0.323 61 G C -0.579 174.314 174.900 -0.011 0.000 1.229 61 G CA -0.622 44.487 45.100 0.014 0.000 0.941 61 G HN 0.494 nan 8.290 nan 0.000 0.477 62 V N -0.514 119.372 119.914 -0.047 0.000 2.925 62 V HA 0.721 4.840 4.120 -0.000 0.000 0.311 62 V C -0.459 175.595 176.094 -0.067 0.000 1.104 62 V CA -1.289 60.968 62.300 -0.072 0.000 0.954 62 V CB 1.848 33.590 31.823 -0.134 0.000 1.022 62 V HN 0.847 nan 8.190 nan 0.000 0.427 63 E N 3.309 123.476 120.200 -0.055 0.000 2.289 63 E HA 0.570 4.919 4.350 -0.000 0.000 0.278 63 E C -0.808 175.762 176.600 -0.050 0.000 1.032 63 E CA -0.510 55.865 56.400 -0.041 0.000 0.854 63 E CB 1.119 30.803 29.700 -0.026 0.000 1.046 63 E HN 0.833 nan 8.360 nan 0.000 0.409 64 M N 5.251 124.827 119.600 -0.040 0.000 2.182 64 M HA 0.240 4.720 4.480 -0.000 0.000 0.266 64 M C -1.729 174.565 176.300 -0.010 0.000 0.989 64 M CA -0.592 54.688 55.300 -0.032 0.000 1.003 64 M CB 1.449 34.014 32.600 -0.059 0.000 1.812 64 M HN 0.387 nan 8.290 nan 0.000 0.472 65 N N 4.612 123.314 118.700 0.003 0.000 2.469 65 N HA 0.237 4.977 4.740 -0.000 0.000 0.253 65 N C 0.132 175.653 175.510 0.018 0.000 0.970 65 N CA -0.225 52.830 53.050 0.007 0.000 0.940 65 N CB 1.349 39.840 38.487 0.007 0.000 1.128 65 N HN 0.762 nan 8.380 nan 0.000 0.503 66 L N 3.570 124.802 121.223 0.016 0.000 2.456 66 L HA -0.030 4.309 4.340 -0.000 0.000 0.224 66 L C 1.933 178.816 176.870 0.022 0.000 1.148 66 L CA 0.644 55.498 54.840 0.024 0.000 0.825 66 L CB -0.278 41.790 42.059 0.014 0.000 0.937 66 L HN 0.565 nan 8.230 nan 0.000 0.450 67 L N -1.828 119.404 121.223 0.015 0.000 2.313 67 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 67 L C 1.222 178.106 176.870 0.023 0.000 1.119 67 L CA 0.710 55.559 54.840 0.014 0.000 0.809 67 L CB -0.105 41.959 42.059 0.008 0.000 0.933 67 L HN 0.173 nan 8.230 nan 0.000 0.449 68 S N -0.889 114.827 115.700 0.027 0.000 2.474 68 S HA 0.128 4.598 4.470 -0.000 0.000 0.321 68 S C 1.021 175.648 174.600 0.044 0.000 1.080 68 S CA -0.604 57.615 58.200 0.032 0.000 1.106 68 S CB 0.785 64.001 63.200 0.026 0.000 0.984 68 S HN 0.399 nan 8.310 nan 0.000 0.464 69 E N 3.362 123.591 120.200 0.048 0.000 2.153 69 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 69 E C 0.944 177.578 176.600 0.057 0.000 0.988 69 E CA 1.514 57.949 56.400 0.057 0.000 0.811 69 E CB 0.072 29.806 29.700 0.056 0.000 0.746 69 E HN 0.765 nan 8.360 nan 0.000 0.466 70 E N 0.269 120.496 120.200 0.046 0.000 2.072 70 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 70 E C 2.018 178.647 176.600 0.048 0.000 0.985 70 E CA 1.167 57.593 56.400 0.044 0.000 0.801 70 E CB -0.449 29.270 29.700 0.032 0.000 0.750 70 E HN 0.115 nan 8.360 nan 0.000 0.452 71 S N -0.076 115.649 115.700 0.042 0.000 2.359 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 71 S C 1.946 176.579 174.600 0.054 0.000 1.035 71 S CA 1.201 59.422 58.200 0.035 0.000 1.018 71 S CB -0.348 62.866 63.200 0.025 0.000 0.876 71 S HN 0.210 nan 8.310 nan 0.000 0.448 72 I N 1.982 122.603 120.570 0.084 0.000 2.127 72 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 72 I C 2.315 178.575 176.117 0.238 0.000 1.075 72 I CA 1.479 62.875 61.300 0.160 0.000 1.334 72 I CB -0.661 37.442 38.000 0.170 0.000 1.040 72 I HN 0.329 nan 8.210 nan 0.000 0.405 73 N N 1.048 119.850 118.700 0.171 0.000 2.104 73 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 73 N C 1.748 177.351 175.510 0.157 0.000 1.024 73 N CA 1.300 54.455 53.050 0.174 0.000 0.853 73 N CB -0.305 38.240 38.487 0.098 0.000 1.008 73 N HN 0.383 nan 8.380 nan 0.000 0.424 74 K N 0.514 120.970 120.400 0.094 0.000 2.097 74 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 74 K C 1.980 178.596 176.600 0.027 0.000 1.050 74 K CA 0.979 57.299 56.287 0.055 0.000 0.938 74 K CB -0.059 32.459 32.500 0.030 0.000 0.718 74 K HN 0.137 nan 8.250 nan 0.000 0.442 75 A N 0.637 123.457 122.820 -0.001 0.000 1.898 75 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 75 A C 1.865 179.320 177.584 -0.214 0.000 1.181 75 A CA 1.200 53.159 52.037 -0.130 0.000 0.620 75 A CB -0.630 18.250 19.000 -0.200 0.000 0.819 75 A HN 0.188 nan 8.150 nan 0.000 0.442 76 F N 0.051 119.999 119.950 -0.005 0.000 2.293 76 F HA -0.067 4.460 4.527 -0.001 0.000 0.300 76 F C 2.313 178.167 175.800 0.091 0.000 1.086 76 F CA 1.517 59.526 58.000 0.016 0.000 1.375 76 F CB -0.117 38.950 39.000 0.112 0.000 1.045 76 F HN 0.416 nan 8.300 nan 0.000 0.516 77 E N 0.412 120.740 120.200 0.214 0.000 2.072 77 E HA -0.261 4.088 4.350 -0.000 0.000 0.191 77 E C 2.184 178.832 176.600 0.080 0.000 0.985 77 E CA 1.325 57.825 56.400 0.167 0.000 0.801 77 E CB -0.145 29.618 29.700 0.105 0.000 0.750 77 E HN 0.541 nan 8.360 nan 0.000 0.452 78 E N 0.391 120.590 120.200 -0.002 0.000 2.051 78 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 78 E C 2.210 178.732 176.600 -0.131 0.000 0.991 78 E CA 1.183 57.545 56.400 -0.063 0.000 0.799 78 E CB -0.109 29.539 29.700 -0.087 0.000 0.748 78 E HN 0.328 nan 8.360 nan 0.000 0.449 79 I N 0.213 120.652 120.570 -0.219 0.000 2.151 79 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 79 I C 1.807 177.734 176.117 -0.317 0.000 1.080 79 I CA 1.264 62.350 61.300 -0.357 0.000 1.339 79 I CB -0.269 37.388 38.000 -0.572 0.000 1.039 79 I HN 0.222 nan 8.210 nan 0.000 0.409 80 Y N 0.424 120.722 120.300 -0.004 0.000 2.616 80 Y HA -0.072 4.478 4.550 0.000 0.000 0.296 80 Y C 1.947 177.836 175.900 -0.018 0.000 1.154 80 Y CA 0.592 58.700 58.100 0.014 0.000 1.325 80 Y CB -0.592 37.901 38.460 0.055 0.000 1.007 80 Y HN 0.230 nan 8.280 nan 0.000 0.542 81 N N -0.902 117.829 118.700 0.051 0.000 2.299 81 N HA 0.132 4.872 4.740 -0.000 0.000 0.187 81 N C 1.166 176.643 175.510 -0.056 0.000 1.099 81 N CA 0.496 53.553 53.050 0.013 0.000 0.867 81 N CB 0.360 38.848 38.487 0.001 0.000 0.974 81 N HN 0.368 nan 8.380 nan 0.000 0.477 82 L N -1.045 120.096 121.223 -0.138 0.000 2.717 82 L HA 0.328 4.668 4.340 -0.000 0.000 0.239 82 L C 0.117 176.878 176.870 -0.182 0.000 1.086 82 L CA 0.145 54.829 54.840 -0.260 0.000 0.897 82 L CB 1.056 42.744 42.059 -0.619 0.000 1.214 82 L HN -0.200 nan 8.230 nan 0.000 0.508 83 V N -0.595 119.253 119.914 -0.110 0.000 3.007 83 V HA 0.141 4.261 4.120 -0.000 0.000 0.311 83 V C 0.060 176.191 176.094 0.062 0.000 1.120 83 V CA -0.456 61.830 62.300 -0.024 0.000 0.980 83 V CB 2.417 34.204 31.823 -0.060 0.000 1.033 83 V HN 0.090 nan 8.190 nan 0.000 0.429 84 D N 2.507 122.958 120.400 0.084 0.000 2.178 84 D HA 0.210 4.850 4.640 -0.000 0.000 0.201 84 D C 0.501 176.928 176.300 0.213 0.000 0.980 84 D CA 2.011 56.083 54.000 0.121 0.000 0.842 84 D CB 0.245 41.092 40.800 0.079 0.000 0.948 84 D HN 0.980 nan 8.370 nan 0.000 0.472 85 G N -1.588 107.330 108.800 0.198 0.000 2.313 85 G HA2 0.326 4.286 3.960 -0.000 0.000 0.296 85 G HA3 0.326 4.286 3.960 -0.000 0.000 0.296 85 G C -1.582 173.418 174.900 0.166 0.000 1.356 85 G CA -0.718 44.567 45.100 0.308 0.000 0.833 85 G HN 0.095 nan 8.290 nan 0.000 0.552 86 I N 1.084 121.772 120.570 0.196 0.000 2.354 86 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 86 I C 0.086 176.302 176.117 0.165 0.000 0.989 86 I CA -0.759 60.626 61.300 0.142 0.000 1.188 86 I CB 1.944 40.030 38.000 0.144 0.000 1.342 86 I HN 0.524 nan 8.210 nan 0.000 0.457 87 D N 5.769 126.272 120.400 0.173 0.000 2.324 87 D HA 0.265 4.905 4.640 -0.000 0.000 0.212 87 D C 0.353 176.826 176.300 0.289 0.000 0.984 87 D CA 1.072 55.236 54.000 0.274 0.000 0.885 87 D CB 1.212 42.177 40.800 0.276 0.000 0.996 87 D HN 0.292 nan 8.370 nan 0.000 0.505 88 I N 1.403 122.089 120.570 0.194 0.000 2.533 88 I HA 0.223 4.392 4.170 -0.000 0.000 0.290 88 I C -1.374 174.796 176.117 0.087 0.000 1.056 88 I CA -0.939 60.442 61.300 0.135 0.000 1.057 88 I CB 2.921 41.009 38.000 0.147 0.000 1.240 88 I HN -0.206 nan 8.210 nan 0.000 0.423 89 L N 8.254 129.515 121.223 0.063 0.000 2.356 89 L HA 0.662 5.002 4.340 -0.000 0.000 0.277 89 L C -1.285 175.615 176.870 0.049 0.000 0.996 89 L CA -0.460 54.420 54.840 0.067 0.000 0.822 89 L CB 1.839 43.948 42.059 0.084 0.000 1.256 89 L HN 0.299 nan 8.230 nan 0.000 0.413 90 V N 5.157 125.098 119.914 0.044 0.000 2.350 90 V HA 0.452 4.572 4.120 -0.000 0.000 0.285 90 V C -0.214 175.901 176.094 0.036 0.000 1.014 90 V CA -0.680 61.640 62.300 0.035 0.000 0.831 90 V CB 1.278 33.116 31.823 0.024 0.000 1.000 90 V HN 0.724 nan 8.190 nan 0.000 0.433 91 N N 3.977 122.701 118.700 0.039 0.000 2.663 91 N HA 0.107 4.847 4.740 -0.000 0.000 0.250 91 N C 0.745 176.261 175.510 0.009 0.000 1.129 91 N CA 0.109 53.174 53.050 0.026 0.000 0.995 91 N CB 0.757 39.257 38.487 0.023 0.000 1.324 91 N HN 0.754 nan 8.380 nan 0.000 0.512 92 N N 1.164 119.871 118.700 0.011 0.000 2.414 92 N HA 0.058 4.798 4.740 -0.000 0.000 0.177 92 N C 0.213 175.729 175.510 0.010 0.000 1.062 92 N CA -0.159 52.897 53.050 0.011 0.000 0.890 92 N CB 0.326 38.822 38.487 0.014 0.000 1.070 92 N HN 0.380 nan 8.380 nan 0.000 0.454 93 A N -0.211 122.612 122.820 0.005 0.000 2.540 93 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 93 A C 0.545 178.132 177.584 0.004 0.000 1.061 93 A CA 0.643 52.683 52.037 0.004 0.000 0.758 93 A CB -0.384 18.616 19.000 0.001 0.000 0.991 93 A HN 0.430 nan 8.150 nan 0.000 0.502 94 G N 0.431 109.242 108.800 0.020 0.000 2.579 94 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 94 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 94 G C -0.899 174.036 174.900 0.060 0.000 1.484 94 G CA -0.101 45.023 45.100 0.040 0.000 0.813 94 G HN 1.510 nan 8.290 nan 0.000 0.515 95 I N -1.790 118.825 120.570 0.075 0.000 3.145 95 I HA 0.955 5.125 4.170 -0.000 0.000 0.313 95 I C -0.087 176.076 176.117 0.078 0.000 1.122 95 I CA -1.145 60.183 61.300 0.045 0.000 0.987 95 I CB 2.530 40.536 38.000 0.011 0.000 1.236 95 I HN 0.683 nan 8.210 nan 0.000 0.453 96 T N 0.096 114.634 114.554 -0.027 0.000 2.907 96 T HA 0.665 5.014 4.350 -0.000 0.000 0.292 96 T C -0.292 174.382 174.700 -0.043 0.000 1.043 96 T CA -0.901 61.150 62.100 -0.082 0.000 1.003 96 T CB 1.988 70.680 68.868 -0.294 0.000 1.084 96 T HN 0.675 nan 8.240 nan 0.000 0.483 97 R N 2.079 122.569 120.500 -0.016 0.000 2.818 97 R HA 0.259 4.599 4.340 -0.000 0.000 0.258 97 R C -1.469 174.841 176.300 0.016 0.000 1.797 97 R CA -0.594 55.507 56.100 0.000 0.000 1.532 97 R CB 0.519 30.829 30.300 0.017 0.000 1.413 97 R HN 0.728 nan 8.270 nan 0.000 0.622 98 D N 2.359 122.755 120.400 -0.007 0.000 2.417 98 D HA 0.204 4.844 4.640 -0.000 0.000 0.250 98 D C 0.233 176.552 176.300 0.031 0.000 1.166 98 D CA 0.639 54.645 54.000 0.011 0.000 0.881 98 D CB 1.128 41.917 40.800 -0.018 0.000 1.164 98 D HN -0.066 nan 8.370 nan 0.000 0.467 99 K N 1.563 122.000 120.400 0.060 0.000 2.562 99 K HA 0.311 4.630 4.320 -0.000 0.000 0.267 99 K C -0.376 176.278 176.600 0.090 0.000 0.938 99 K CA -0.680 55.642 56.287 0.058 0.000 0.840 99 K CB 1.978 34.507 32.500 0.047 0.000 1.390 99 K HN 0.264 nan 8.250 nan 0.000 0.428 100 L N 2.290 123.561 121.223 0.080 0.000 2.461 100 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 100 L C 1.769 178.725 176.870 0.144 0.000 1.197 100 L CA -0.069 54.840 54.840 0.116 0.000 0.836 100 L CB 0.052 42.165 42.059 0.089 0.000 1.105 100 L HN 0.631 nan 8.230 nan 0.000 0.477 101 F N 2.052 122.032 119.950 0.050 0.000 2.120 101 F HA -0.246 4.281 4.527 -0.001 0.000 0.300 101 F C 1.927 177.738 175.800 0.019 0.000 1.095 101 F CA 1.647 59.673 58.000 0.043 0.000 1.249 101 F CB -0.042 38.978 39.000 0.033 0.000 0.995 101 F HN 0.373 nan 8.300 nan 0.000 0.480 102 L N -0.205 121.080 121.223 0.105 0.000 2.456 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 102 L C 1.538 178.369 176.870 -0.065 0.000 1.148 102 L CA 0.645 55.485 54.840 0.000 0.000 0.825 102 L CB -0.362 41.740 42.059 0.072 0.000 0.937 102 L HN 0.031 nan 8.230 nan 0.000 0.450 103 R N -0.916 119.555 120.500 -0.048 0.000 2.472 103 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 103 R C 0.182 176.444 176.300 -0.063 0.000 0.953 103 R CA -0.064 56.010 56.100 -0.043 0.000 1.088 103 R CB -0.029 30.268 30.300 -0.005 0.000 1.197 103 R HN 0.249 nan 8.270 nan 0.000 0.536 104 M N 2.166 121.690 119.600 -0.127 0.000 2.146 104 M HA 0.120 4.599 4.480 -0.000 0.000 0.357 104 M C 0.179 176.414 176.300 -0.109 0.000 1.261 104 M CA -0.069 55.173 55.300 -0.097 0.000 1.106 104 M CB 0.953 33.493 32.600 -0.100 0.000 1.612 104 M HN 0.083 nan 8.290 nan 0.000 0.470 105 S N 4.010 119.689 115.700 -0.035 0.000 2.652 105 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 105 S C 0.721 175.328 174.600 0.011 0.000 1.243 105 S CA -0.924 57.259 58.200 -0.028 0.000 0.999 105 S CB 1.222 64.418 63.200 -0.006 0.000 0.973 105 S HN 0.867 nan 8.310 nan 0.000 0.544 106 L N 1.124 122.348 121.223 0.001 0.000 2.079 106 L HA 0.027 4.366 4.340 -0.000 0.000 0.210 106 L C 2.108 179.049 176.870 0.118 0.000 1.081 106 L CA 1.631 56.500 54.840 0.048 0.000 0.752 106 L CB -1.071 40.995 42.059 0.013 0.000 0.896 106 L HN 0.854 nan 8.230 nan 0.000 0.433 107 L N -0.835 120.431 121.223 0.072 0.000 2.093 107 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 107 L C 2.033 178.953 176.870 0.082 0.000 1.085 107 L CA 1.639 56.521 54.840 0.070 0.000 0.755 107 L CB -0.838 41.243 42.059 0.038 0.000 0.904 107 L HN 0.280 nan 8.230 nan 0.000 0.435 108 D N -0.991 119.460 120.400 0.086 0.000 2.149 108 D HA -0.276 4.363 4.640 -0.000 0.000 0.198 108 D C 1.796 178.178 176.300 0.137 0.000 0.990 108 D CA 1.424 55.476 54.000 0.086 0.000 0.839 108 D CB -0.338 40.511 40.800 0.082 0.000 0.948 108 D HN 0.603 nan 8.370 nan 0.000 0.460 109 W N 1.886 123.180 121.300 -0.010 0.000 2.444 109 W HA -0.084 4.576 4.660 -0.000 0.000 0.308 109 W C 1.784 178.307 176.519 0.007 0.000 1.183 109 W CA 0.952 58.300 57.345 0.005 0.000 1.340 109 W CB -0.059 29.398 29.460 -0.006 0.000 1.138 109 W HN -0.023 nan 8.180 nan 0.000 0.510 110 E N 0.352 120.679 120.200 0.211 0.000 2.150 110 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 110 E C 1.992 178.575 176.600 -0.028 0.000 0.985 110 E CA 1.312 57.765 56.400 0.088 0.000 0.814 110 E CB -0.386 29.401 29.700 0.144 0.000 0.752 110 E HN 0.409 nan 8.360 nan 0.000 0.466 111 E N 0.620 120.813 120.200 -0.010 0.000 2.072 111 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 111 E C 2.139 178.699 176.600 -0.067 0.000 0.985 111 E CA 0.837 57.222 56.400 -0.025 0.000 0.801 111 E CB 0.237 29.935 29.700 -0.004 0.000 0.750 111 E HN 0.034 nan 8.360 nan 0.000 0.452 112 V N 0.911 120.762 119.914 -0.105 0.000 2.343 112 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 112 V C 2.300 178.267 176.094 -0.212 0.000 1.051 112 V CA 1.259 63.479 62.300 -0.133 0.000 1.036 112 V CB -0.335 31.404 31.823 -0.141 0.000 0.654 112 V HN 0.262 nan 8.190 nan 0.000 0.451 113 L N -0.207 120.821 121.223 -0.326 0.000 2.093 113 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 113 L C 2.371 179.140 176.870 -0.170 0.000 1.085 113 L CA 1.887 56.542 54.840 -0.308 0.000 0.755 113 L CB -0.763 41.070 42.059 -0.377 0.000 0.904 113 L HN 0.274 nan 8.230 nan 0.000 0.435 114 K N -0.932 119.400 120.400 -0.113 0.000 2.097 114 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 114 K C 1.923 178.495 176.600 -0.048 0.000 1.050 114 K CA 1.180 57.432 56.287 -0.058 0.000 0.938 114 K CB 0.033 32.518 32.500 -0.025 0.000 0.718 114 K HN 0.092 nan 8.250 nan 0.000 0.442 115 V N 1.503 121.383 119.914 -0.056 0.000 2.273 115 V HA -0.180 3.939 4.120 -0.000 0.000 0.242 115 V C 1.693 177.747 176.094 -0.067 0.000 1.035 115 V CA 1.827 64.101 62.300 -0.042 0.000 1.013 115 V CB -0.565 31.240 31.823 -0.030 0.000 0.652 115 V HN 0.374 nan 8.190 nan 0.000 0.452 116 N N 0.016 118.656 118.700 -0.100 0.000 2.244 116 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 116 N C 1.620 177.015 175.510 -0.192 0.000 1.016 116 N CA 1.255 54.223 53.050 -0.137 0.000 0.866 116 N CB -0.139 38.250 38.487 -0.165 0.000 0.980 116 N HN 0.392 nan 8.380 nan 0.000 0.430 117 L N -0.784 120.325 121.223 -0.191 0.000 2.356 117 L HA 0.116 4.456 4.340 -0.000 0.000 0.193 117 L C 1.901 178.682 176.870 -0.147 0.000 1.087 117 L CA 0.684 55.387 54.840 -0.228 0.000 0.817 117 L CB -0.611 41.323 42.059 -0.207 0.000 1.035 117 L HN 0.001 nan 8.230 nan 0.000 0.482 118 T N 0.059 114.570 114.554 -0.073 0.000 2.821 118 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 118 T C 1.796 176.557 174.700 0.102 0.000 1.046 118 T CA 1.332 63.454 62.100 0.038 0.000 1.139 118 T CB -0.432 68.445 68.868 0.016 0.000 0.871 118 T HN 0.496 nan 8.240 nan 0.000 0.454 119 G N 1.250 110.065 108.800 0.024 0.000 2.418 119 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 119 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 119 G C 1.717 176.628 174.900 0.018 0.000 1.158 119 G CA 1.385 46.504 45.100 0.031 0.000 0.771 119 G HN 0.434 nan 8.290 nan 0.000 0.545 120 T N 0.928 115.451 114.554 -0.051 0.000 2.720 120 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 120 T C 1.906 176.579 174.700 -0.045 0.000 1.037 120 T CA 1.245 63.280 62.100 -0.107 0.000 1.144 120 T CB -0.308 68.382 68.868 -0.297 0.000 0.864 120 T HN 0.270 nan 8.240 nan 0.000 0.444 121 F N 1.994 121.844 119.950 -0.166 0.000 2.069 121 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 121 F C 1.915 177.750 175.800 0.059 0.000 1.113 121 F CA 1.280 59.297 58.000 0.029 0.000 1.214 121 F CB -0.692 38.321 39.000 0.022 0.000 0.978 121 F HN 0.054 nan 8.300 nan 0.000 0.474 122 L N -0.468 120.653 121.223 -0.171 0.000 2.046 122 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 122 L C 2.415 179.155 176.870 -0.216 0.000 1.077 122 L CA 1.068 55.737 54.840 -0.284 0.000 0.747 122 L CB -0.911 41.124 42.059 -0.041 0.000 0.896 122 L HN 0.067 nan 8.230 nan 0.000 0.432 123 V N -0.540 119.349 119.914 -0.042 0.000 2.407 123 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 123 V C 2.536 178.607 176.094 -0.038 0.000 1.055 123 V CA 2.313 64.659 62.300 0.076 0.000 1.049 123 V CB -0.699 31.231 31.823 0.178 0.000 0.662 123 V HN 0.491 nan 8.190 nan 0.000 0.455 124 T N -0.792 113.745 114.554 -0.028 0.000 2.737 124 T HA -0.218 4.131 4.350 -0.000 0.000 0.265 124 T C 1.930 176.550 174.700 -0.133 0.000 1.038 124 T CA 1.409 63.511 62.100 0.004 0.000 1.144 124 T CB -0.264 68.714 68.868 0.183 0.000 0.866 124 T HN 0.496 nan 8.240 nan 0.000 0.434 125 Q N 0.874 120.510 119.800 -0.275 0.000 2.152 125 Q HA -0.110 4.229 4.340 -0.000 0.000 0.206 125 Q C 2.113 177.923 176.000 -0.317 0.000 0.985 125 Q CA 1.001 56.609 55.803 -0.325 0.000 0.863 125 Q CB -0.204 28.240 28.738 -0.490 0.000 0.904 125 Q HN 0.469 nan 8.270 nan 0.000 0.422 126 N N -0.375 118.039 118.700 -0.477 0.000 2.494 126 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 126 N C 0.870 176.105 175.510 -0.460 0.000 1.076 126 N CA 0.610 53.233 53.050 -0.711 0.000 0.908 126 N CB 0.328 37.795 38.487 -1.700 0.000 0.967 126 N HN 0.066 nan 8.380 nan 0.000 0.449 127 S N 0.143 115.723 115.700 -0.200 0.000 2.540 127 S HA 0.256 4.725 4.470 -0.000 0.000 0.218 127 S C 1.831 176.485 174.600 0.089 0.000 0.977 127 S CA -0.278 57.980 58.200 0.097 0.000 0.918 127 S CB 0.523 63.818 63.200 0.158 0.000 0.806 127 S HN 0.199 nan 8.310 nan 0.000 0.496 128 L N 1.066 122.290 121.223 0.003 0.000 2.313 128 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 128 L C 2.571 179.451 176.870 0.016 0.000 1.119 128 L CA 0.544 55.385 54.840 0.002 0.000 0.809 128 L CB -0.329 41.703 42.059 -0.044 0.000 0.933 128 L HN 0.239 nan 8.230 nan 0.000 0.449 129 R N 0.991 121.493 120.500 0.004 0.000 2.136 129 R HA -0.297 4.043 4.340 -0.000 0.000 0.242 129 R C 2.360 178.676 176.300 0.026 0.000 1.131 129 R CA 2.370 58.460 56.100 -0.016 0.000 0.937 129 R CB -0.179 30.067 30.300 -0.090 0.000 0.863 129 R HN 0.177 nan 8.270 nan 0.000 0.435 130 K N -0.170 120.279 120.400 0.082 0.000 2.097 130 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 130 K C 2.205 178.866 176.600 0.102 0.000 1.050 130 K CA 1.645 57.990 56.287 0.096 0.000 0.938 130 K CB -0.004 32.580 32.500 0.140 0.000 0.718 130 K HN 0.209 nan 8.250 nan 0.000 0.442 131 M N 0.445 120.110 119.600 0.108 0.000 2.080 131 M HA -0.194 4.285 4.480 -0.000 0.000 0.260 131 M C 2.155 178.498 176.300 0.071 0.000 1.068 131 M CA 1.667 57.033 55.300 0.110 0.000 1.109 131 M CB -0.350 32.288 32.600 0.063 0.000 1.342 131 M HN 0.149 nan 8.290 nan 0.000 0.405 132 I N 0.013 120.603 120.570 0.034 0.000 2.179 132 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 132 I C 2.631 178.763 176.117 0.026 0.000 1.088 132 I CA 1.356 62.664 61.300 0.014 0.000 1.357 132 I CB -0.479 37.517 38.000 -0.008 0.000 1.051 132 I HN 0.324 nan 8.210 nan 0.000 0.409 133 K N 1.122 121.539 120.400 0.028 0.000 2.103 133 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 133 K C 2.048 178.673 176.600 0.043 0.000 1.048 133 K CA 1.778 58.081 56.287 0.026 0.000 0.930 133 K CB -0.039 32.472 32.500 0.020 0.000 0.716 133 K HN 0.494 nan 8.250 nan 0.000 0.444 134 Q N 0.028 119.870 119.800 0.069 0.000 2.360 134 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 134 Q C -0.371 175.701 176.000 0.121 0.000 0.915 134 Q CA -0.009 55.847 55.803 0.088 0.000 0.943 134 Q CB 0.276 29.076 28.738 0.103 0.000 1.064 134 Q HN 0.145 nan 8.270 nan 0.000 0.511 135 R N -0.695 119.870 120.500 0.107 0.000 3.422 135 R HA -0.198 4.142 4.340 -0.000 0.000 0.267 135 R C -1.654 174.760 176.300 0.191 0.000 1.074 135 R CA 1.016 57.178 56.100 0.103 0.000 0.718 135 R CB -2.026 28.321 30.300 0.078 0.000 1.157 135 R HN 0.620 nan 8.270 nan 0.000 0.440 136 W N -0.761 120.537 121.300 -0.003 0.000 3.827 136 W HA 0.529 5.189 4.660 -0.001 0.000 0.307 136 W C -0.741 175.776 176.519 -0.003 0.000 1.204 136 W CA 0.160 57.503 57.345 -0.004 0.000 1.250 136 W CB 1.750 31.209 29.460 -0.001 0.000 1.281 136 W HN 0.244 nan 8.180 nan 0.000 0.494 137 G N 4.052 112.547 108.800 -0.509 0.000 2.579 137 G HA2 0.645 4.605 3.960 -0.000 0.000 0.292 137 G HA3 0.645 4.605 3.960 -0.000 0.000 0.292 137 G C -2.169 172.341 174.900 -0.651 0.000 1.484 137 G CA -1.154 43.737 45.100 -0.349 0.000 0.813 137 G HN 0.245 nan 8.290 nan 0.000 0.515 138 R N 0.351 120.606 120.500 -0.408 0.000 2.538 138 R HA 0.537 4.877 4.340 -0.000 0.000 0.292 138 R C -1.120 175.101 176.300 -0.132 0.000 1.008 138 R CA -0.728 55.176 56.100 -0.327 0.000 0.896 138 R CB 1.852 31.962 30.300 -0.317 0.000 1.187 138 R HN 0.516 nan 8.270 nan 0.000 0.440 139 I N 2.644 123.149 120.570 -0.107 0.000 2.418 139 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 139 I C -0.403 175.704 176.117 -0.018 0.000 1.008 139 I CA -1.045 60.236 61.300 -0.031 0.000 1.104 139 I CB 2.251 40.242 38.000 -0.015 0.000 1.264 139 I HN 0.080 nan 8.210 nan 0.000 0.438 140 V N 6.024 125.944 119.914 0.009 0.000 2.444 140 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 140 V C -0.357 175.761 176.094 0.040 0.000 1.022 140 V CA -0.816 61.492 62.300 0.014 0.000 0.850 140 V CB 1.732 33.558 31.823 0.005 0.000 0.992 140 V HN 0.618 nan 8.190 nan 0.000 0.426 141 N N 4.626 123.358 118.700 0.053 0.000 2.419 141 N HA 0.468 5.207 4.740 -0.000 0.000 0.277 141 N C -0.785 174.742 175.510 0.028 0.000 1.006 141 N CA -0.566 52.517 53.050 0.055 0.000 0.923 141 N CB 2.189 40.736 38.487 0.102 0.000 1.140 141 N HN 0.404 nan 8.380 nan 0.000 0.488 142 I N 1.292 121.870 120.570 0.013 0.000 2.301 142 I HA 0.127 4.296 4.170 -0.000 0.000 0.292 142 I C 1.301 177.415 176.117 -0.005 0.000 1.046 142 I CA 0.158 61.465 61.300 0.013 0.000 1.282 142 I CB 0.205 38.217 38.000 0.020 0.000 1.409 142 I HN 0.414 nan 8.210 nan 0.000 0.484 143 S N 4.842 120.546 115.700 0.007 0.000 2.430 143 S HA 0.662 5.132 4.470 -0.000 0.000 0.246 143 S C 0.058 174.676 174.600 0.030 0.000 1.155 143 S CA -0.190 58.005 58.200 -0.007 0.000 1.054 143 S CB 1.190 64.429 63.200 0.065 0.000 1.154 143 S HN 0.696 nan 8.310 nan 0.000 0.482 144 S N -1.212 114.539 115.700 0.085 0.000 2.580 144 S HA 0.264 4.734 4.470 -0.000 0.000 0.281 144 S C 0.202 174.922 174.600 0.200 0.000 1.129 144 S CA -0.012 58.269 58.200 0.135 0.000 0.862 144 S CB 0.863 64.178 63.200 0.192 0.000 1.090 144 S HN 0.864 nan 8.310 nan 0.000 0.451 145 V N 4.345 124.342 119.914 0.138 0.000 2.546 145 V HA -0.130 3.990 4.120 -0.000 0.000 0.254 145 V C 2.164 178.316 176.094 0.096 0.000 1.076 145 V CA 2.935 65.283 62.300 0.081 0.000 1.087 145 V CB -0.488 31.308 31.823 -0.045 0.000 0.674 145 V HN 1.169 nan 8.190 nan 0.000 0.470 146 V N -1.123 118.878 119.914 0.145 0.000 3.141 146 V HA 0.129 4.249 4.120 -0.000 0.000 0.265 146 V C 2.369 178.490 176.094 0.045 0.000 1.126 146 V CA 1.689 64.062 62.300 0.123 0.000 1.141 146 V CB -1.297 30.653 31.823 0.212 0.000 0.743 146 V HN 0.442 nan 8.190 nan 0.000 0.492 147 G N -0.623 108.183 108.800 0.010 0.000 2.534 147 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.217 147 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.217 147 G C 1.179 175.871 174.900 -0.346 0.000 1.128 147 G CA 0.799 45.786 45.100 -0.189 0.000 0.784 147 G HN 0.587 nan 8.290 nan 0.000 0.542 148 F N 0.556 120.367 119.950 -0.231 0.000 2.437 148 F HA 0.106 4.632 4.527 -0.001 0.000 0.288 148 F C 2.955 178.528 175.800 -0.379 0.000 1.085 148 F CA 1.272 59.044 58.000 -0.381 0.000 1.430 148 F CB 0.017 38.521 39.000 -0.826 0.000 1.120 148 F HN 0.123 nan 8.300 nan 0.000 0.556 149 T N -2.514 111.942 114.554 -0.164 0.000 3.051 149 T HA 0.497 4.847 4.350 -0.000 0.000 0.255 149 T C 1.162 175.872 174.700 0.015 0.000 1.085 149 T CA 0.428 62.493 62.100 -0.059 0.000 1.109 149 T CB -0.249 68.603 68.868 -0.027 0.000 0.921 149 T HN 0.431 nan 8.240 nan 0.000 0.488 150 G N 1.018 109.824 108.800 0.011 0.000 2.781 150 G HA2 0.077 4.036 3.960 -0.000 0.000 0.683 150 G HA3 0.077 4.036 3.960 -0.000 0.000 0.683 150 G C -0.948 174.002 174.900 0.083 0.000 1.390 150 G CA -0.402 44.721 45.100 0.039 0.000 0.850 150 G HN 0.822 nan 8.290 nan 0.000 0.557 151 N N -1.458 117.302 118.700 0.101 0.000 2.516 151 N HA 0.471 5.211 4.740 -0.000 0.000 0.268 151 N C -0.239 175.340 175.510 0.114 0.000 1.096 151 N CA -0.104 53.020 53.050 0.123 0.000 0.954 151 N CB 2.034 40.609 38.487 0.147 0.000 1.676 151 N HN 0.925 nan 8.380 nan 0.000 0.490 152 V N 2.505 122.484 119.914 0.108 0.000 2.673 152 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 152 V C 1.682 177.838 176.094 0.102 0.000 1.046 152 V CA 1.627 63.986 62.300 0.100 0.000 1.126 152 V CB 0.483 32.359 31.823 0.088 0.000 0.934 152 V HN 1.035 nan 8.190 nan 0.000 0.487 153 G N 3.816 112.683 108.800 0.111 0.000 2.205 153 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.261 153 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.261 153 G C 0.384 175.351 174.900 0.113 0.000 0.980 153 G CA 0.452 45.614 45.100 0.104 0.000 0.632 153 G HN 0.708 nan 8.290 nan 0.000 0.533 154 Q N -0.190 119.691 119.800 0.135 0.000 2.158 154 Q HA 0.458 4.798 4.340 -0.000 0.000 0.306 154 Q C 1.728 177.849 176.000 0.202 0.000 0.878 154 Q CA -0.050 55.849 55.803 0.159 0.000 1.136 154 Q CB 1.134 29.963 28.738 0.152 0.000 1.253 154 Q HN 0.323 nan 8.270 nan 0.000 0.441 155 V N 1.181 121.241 119.914 0.244 0.000 2.407 155 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 155 V C 2.091 178.382 176.094 0.329 0.000 1.055 155 V CA 2.349 64.827 62.300 0.296 0.000 1.049 155 V CB -0.468 31.598 31.823 0.405 0.000 0.662 155 V HN 0.612 nan 8.190 nan 0.000 0.455 156 N N 0.245 119.129 118.700 0.307 0.000 2.106 156 N HA -0.248 4.491 4.740 -0.000 0.000 0.188 156 N C 1.875 177.321 175.510 -0.107 0.000 1.029 156 N CA 2.141 55.176 53.050 -0.026 0.000 0.848 156 N CB -1.032 37.454 38.487 -0.001 0.000 1.007 156 N HN 0.527 nan 8.380 nan 0.000 0.423 157 Y N 1.100 121.348 120.300 -0.087 0.000 2.145 157 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 157 Y C 2.904 178.754 175.900 -0.082 0.000 1.145 157 Y CA 1.850 59.894 58.100 -0.093 0.000 1.148 157 Y CB -0.652 37.781 38.460 -0.045 0.000 0.981 157 Y HN 0.182 nan 8.280 nan 0.000 0.507 158 S N -1.157 114.576 115.700 0.056 0.000 2.382 158 S HA -0.200 4.269 4.470 -0.000 0.000 0.228 158 S C 1.998 176.518 174.600 -0.135 0.000 1.027 158 S CA 1.972 60.145 58.200 -0.045 0.000 0.991 158 S CB -0.709 62.521 63.200 0.050 0.000 0.823 158 S HN 0.642 nan 8.310 nan 0.000 0.469 159 T N 1.453 115.950 114.554 -0.096 0.000 2.684 159 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 159 T C 2.166 176.739 174.700 -0.212 0.000 1.036 159 T CA 2.074 64.109 62.100 -0.109 0.000 1.148 159 T CB -0.984 67.849 68.868 -0.059 0.000 0.863 159 T HN 0.851 nan 8.240 nan 0.000 0.436 160 T N 0.500 114.872 114.554 -0.304 0.000 2.821 160 T HA -0.032 4.317 4.350 -0.000 0.000 0.267 160 T C 1.920 176.417 174.700 -0.338 0.000 1.046 160 T CA 0.695 62.599 62.100 -0.326 0.000 1.139 160 T CB -0.145 68.510 68.868 -0.354 0.000 0.871 160 T HN 0.112 nan 8.240 nan 0.000 0.454 161 K N 1.653 121.797 120.400 -0.426 0.000 2.155 161 K HA 0.310 4.630 4.320 -0.000 0.000 0.203 161 K C 2.615 179.043 176.600 -0.286 0.000 1.052 161 K CA 1.210 57.274 56.287 -0.371 0.000 0.948 161 K CB -0.994 31.243 32.500 -0.438 0.000 0.728 161 K HN 0.551 nan 8.250 nan 0.000 0.448 162 A N 0.853 123.493 122.820 -0.301 0.000 1.897 162 A HA 0.001 4.320 4.320 -0.000 0.000 0.215 162 A C 2.465 179.916 177.584 -0.221 0.000 1.181 162 A CA 1.766 53.600 52.037 -0.338 0.000 0.620 162 A CB -1.013 17.819 19.000 -0.280 0.000 0.821 162 A HN 0.334 nan 8.150 nan 0.000 0.443 163 G N 0.030 108.726 108.800 -0.174 0.000 2.442 163 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 163 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 163 G C 1.479 176.339 174.900 -0.067 0.000 1.141 163 G CA 1.045 46.079 45.100 -0.110 0.000 0.763 163 G HN 0.436 nan 8.290 nan 0.000 0.554 164 L N 0.465 121.621 121.223 -0.111 0.000 2.265 164 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 164 L C 2.565 179.480 176.870 0.075 0.000 1.117 164 L CA 0.142 54.959 54.840 -0.039 0.000 0.782 164 L CB -0.288 41.710 42.059 -0.101 0.000 0.914 164 L HN 0.154 nan 8.230 nan 0.000 0.441 165 I N -0.124 120.443 120.570 -0.005 0.000 2.286 165 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 165 I C 2.668 178.812 176.117 0.046 0.000 1.104 165 I CA 1.514 62.827 61.300 0.022 0.000 1.397 165 I CB -1.958 36.006 38.000 -0.061 0.000 1.072 165 I HN 0.168 nan 8.210 nan 0.000 0.417 166 G N 0.287 109.104 108.800 0.029 0.000 2.422 166 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 166 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 166 G C 1.754 176.705 174.900 0.085 0.000 1.146 166 G CA 0.393 45.516 45.100 0.038 0.000 0.769 166 G HN 0.309 nan 8.290 nan 0.000 0.547 167 F N 2.139 122.068 119.950 -0.035 0.000 2.095 167 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 167 F C 2.846 178.639 175.800 -0.012 0.000 1.104 167 F CA 2.224 60.214 58.000 -0.016 0.000 1.232 167 F CB -0.512 38.480 39.000 -0.013 0.000 0.987 167 F HN 0.110 nan 8.300 nan 0.000 0.475 168 T N 0.600 115.239 114.554 0.142 0.000 2.708 168 T HA -0.194 4.155 4.350 -0.000 0.000 0.266 168 T C 1.950 176.612 174.700 -0.063 0.000 1.037 168 T CA 1.819 63.933 62.100 0.023 0.000 1.146 168 T CB -0.249 68.671 68.868 0.086 0.000 0.865 168 T HN 0.241 nan 8.240 nan 0.000 0.435 169 K N 0.826 121.211 120.400 -0.025 0.000 2.057 169 K HA 0.008 4.327 4.320 -0.000 0.000 0.206 169 K C 2.783 179.339 176.600 -0.074 0.000 1.050 169 K CA 1.228 57.491 56.287 -0.039 0.000 0.935 169 K CB -0.129 32.367 32.500 -0.007 0.000 0.715 169 K HN 0.143 nan 8.250 nan 0.000 0.439 170 S N 1.325 116.971 115.700 -0.090 0.000 2.368 170 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 170 S C 1.801 176.305 174.600 -0.161 0.000 1.029 170 S CA 0.770 58.906 58.200 -0.107 0.000 0.988 170 S CB -0.148 62.997 63.200 -0.092 0.000 0.838 170 S HN 0.145 nan 8.310 nan 0.000 0.462 171 L N 1.888 122.951 121.223 -0.266 0.000 2.093 171 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 171 L C 2.318 179.068 176.870 -0.200 0.000 1.085 171 L CA 1.523 56.181 54.840 -0.303 0.000 0.755 171 L CB -0.986 40.748 42.059 -0.542 0.000 0.904 171 L HN 0.245 nan 8.230 nan 0.000 0.435 172 A N -0.533 122.185 122.820 -0.169 0.000 1.883 172 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 172 A C 2.334 179.849 177.584 -0.115 0.000 1.186 172 A CA 2.027 53.984 52.037 -0.134 0.000 0.624 172 A CB -0.493 18.440 19.000 -0.113 0.000 0.822 172 A HN 0.482 nan 8.150 nan 0.000 0.444 173 K N -0.450 119.889 120.400 -0.102 0.000 2.057 173 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 173 K C 1.969 178.522 176.600 -0.078 0.000 1.049 173 K CA 1.631 57.868 56.287 -0.082 0.000 0.931 173 K CB -0.206 32.254 32.500 -0.067 0.000 0.714 173 K HN 0.618 nan 8.250 nan 0.000 0.440 174 E N 0.532 120.680 120.200 -0.088 0.000 2.150 174 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 174 E C 1.715 178.269 176.600 -0.077 0.000 0.985 174 E CA 0.791 57.145 56.400 -0.077 0.000 0.814 174 E CB 0.101 29.751 29.700 -0.082 0.000 0.752 174 E HN 0.268 nan 8.360 nan 0.000 0.466 175 L N -0.269 120.898 121.223 -0.094 0.000 2.585 175 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 175 L C 2.275 179.094 176.870 -0.085 0.000 1.113 175 L CA -0.046 54.741 54.840 -0.089 0.000 0.876 175 L CB -0.020 41.975 42.059 -0.106 0.000 1.072 175 L HN 0.056 nan 8.230 nan 0.000 0.468 176 A N 1.454 124.221 122.820 -0.087 0.000 1.940 176 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 176 A C -0.079 177.470 177.584 -0.059 0.000 1.176 176 A CA 1.577 53.563 52.037 -0.084 0.000 0.631 176 A CB -1.562 17.387 19.000 -0.086 0.000 0.814 176 A HN 0.264 nan 8.150 nan 0.000 0.446 177 P HA -0.095 nan 4.420 nan 0.000 0.222 177 P C 1.123 178.410 177.300 -0.022 0.000 1.147 177 P CA 0.791 63.875 63.100 -0.027 0.000 0.790 177 P CB 0.066 31.751 31.700 -0.024 0.000 0.780 178 R N -1.304 119.176 120.500 -0.033 0.000 2.359 178 R HA 0.150 4.490 4.340 -0.000 0.000 0.231 178 R C 0.336 176.617 176.300 -0.031 0.000 0.913 178 R CA -0.085 56.000 56.100 -0.024 0.000 1.075 178 R CB -1.206 29.078 30.300 -0.027 0.000 1.087 178 R HN 0.276 nan 8.270 nan 0.000 0.515 179 N N 0.482 119.151 118.700 -0.051 0.000 2.747 179 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 179 N C -1.217 174.190 175.510 -0.170 0.000 1.107 179 N CA 0.155 53.156 53.050 -0.083 0.000 0.707 179 N CB -0.432 38.039 38.487 -0.027 0.000 1.054 179 N HN -0.106 nan 8.380 nan 0.000 0.555 180 V N 2.848 122.665 119.914 -0.161 0.000 2.328 180 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 180 V C 0.600 176.563 176.094 -0.218 0.000 1.021 180 V CA -0.494 61.678 62.300 -0.212 0.000 0.838 180 V CB 1.445 33.186 31.823 -0.137 0.000 0.999 180 V HN 0.123 nan 8.190 nan 0.000 0.447 181 L N 5.716 126.767 121.223 -0.287 0.000 2.312 181 L HA 0.657 4.996 4.340 -0.000 0.000 0.281 181 L C -0.522 176.233 176.870 -0.192 0.000 1.070 181 L CA -0.676 54.022 54.840 -0.235 0.000 0.805 181 L CB 1.495 43.393 42.059 -0.267 0.000 1.174 181 L HN 0.309 nan 8.230 nan 0.000 0.434 182 V N 2.963 122.789 119.914 -0.147 0.000 2.443 182 V HA 0.502 4.622 4.120 -0.000 0.000 0.293 182 V C -0.337 175.711 176.094 -0.077 0.000 1.021 182 V CA -0.611 61.625 62.300 -0.107 0.000 0.848 182 V CB 1.468 33.218 31.823 -0.120 0.000 0.998 182 V HN 0.778 nan 8.190 nan 0.000 0.424 183 N N 2.060 120.731 118.700 -0.049 0.000 2.697 183 N HA 0.876 5.616 4.740 -0.000 0.000 0.272 183 N C -0.775 174.740 175.510 0.009 0.000 1.381 183 N CA -0.435 52.600 53.050 -0.025 0.000 0.797 183 N CB 2.697 41.158 38.487 -0.042 0.000 1.523 183 N HN 0.749 nan 8.380 nan 0.000 0.518 184 A N 0.133 122.963 122.820 0.017 0.000 2.454 184 A HA 0.750 5.070 4.320 -0.000 0.000 0.302 184 A C -1.119 176.462 177.584 -0.004 0.000 1.079 184 A CA -0.514 51.537 52.037 0.024 0.000 0.731 184 A CB 1.316 20.346 19.000 0.049 0.000 1.299 184 A HN 0.279 nan 8.150 nan 0.000 0.413 185 V N 0.656 120.567 119.914 -0.004 0.000 2.540 185 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 185 V C 0.148 176.220 176.094 -0.037 0.000 1.035 185 V CA -0.101 62.186 62.300 -0.022 0.000 0.873 185 V CB 1.650 33.481 31.823 0.015 0.000 0.992 185 V HN 1.343 nan 8.190 nan 0.000 0.428 186 A N 7.052 129.807 122.820 -0.108 0.000 2.644 186 A HA 0.799 5.119 4.320 -0.000 0.000 0.343 186 A C -2.753 174.821 177.584 -0.017 0.000 1.324 186 A CA -1.598 50.395 52.037 -0.074 0.000 0.846 186 A CB 0.437 19.282 19.000 -0.259 0.000 1.128 186 A HN 0.593 nan 8.150 nan 0.000 0.484 187 P HA 0.280 nan 4.420 nan 0.000 0.272 187 P C 0.936 178.263 177.300 0.045 0.000 1.223 187 P CA 0.268 63.395 63.100 0.044 0.000 0.784 187 P CB 1.184 32.919 31.700 0.060 0.000 0.923 188 G N 0.897 109.706 108.800 0.015 0.000 3.286 188 G HA2 0.260 4.220 3.960 -0.000 0.000 0.173 188 G HA3 0.260 4.220 3.960 -0.000 0.000 0.173 188 G C -0.854 174.085 174.900 0.065 0.000 1.704 188 G CA -0.147 44.891 45.100 -0.104 0.000 1.041 188 G HN 0.326 nan 8.290 nan 0.000 0.561 189 F N 1.321 121.307 119.950 0.060 0.000 2.375 189 F HA 0.481 5.008 4.527 -0.001 0.000 0.362 189 F C 0.068 175.886 175.800 0.029 0.000 1.129 189 F CA -1.587 56.415 58.000 0.003 0.000 1.154 189 F CB 0.772 39.851 39.000 0.133 0.000 1.205 189 F HN -0.130 nan 8.300 nan 0.000 0.513 190 I N 2.178 122.808 120.570 0.100 0.000 2.441 190 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 190 I C 0.247 176.297 176.117 -0.111 0.000 0.994 190 I CA -0.955 60.370 61.300 0.042 0.000 1.144 190 I CB 1.601 39.627 38.000 0.042 0.000 1.314 190 I HN 0.520 nan 8.210 nan 0.000 0.445 191 E N 4.692 124.860 120.200 -0.053 0.000 2.129 191 E HA 0.303 4.652 4.350 -0.000 0.000 0.283 191 E C -0.351 176.219 176.600 -0.051 0.000 1.080 191 E CA -0.115 56.221 56.400 -0.107 0.000 0.867 191 E CB 0.690 30.424 29.700 0.057 0.000 1.056 191 E HN 0.784 nan 8.360 nan 0.000 0.404 192 T N 0.297 114.801 114.554 -0.083 0.000 2.724 192 T HA 0.209 4.559 4.350 -0.000 0.000 0.274 192 T C 0.538 175.212 174.700 -0.043 0.000 0.984 192 T CA -0.404 61.669 62.100 -0.046 0.000 1.024 192 T CB 0.779 69.618 68.868 -0.049 0.000 1.320 192 T HN 0.339 nan 8.240 nan 0.000 0.555 193 D N -0.048 120.335 120.400 -0.029 0.000 2.312 193 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 193 D C 1.728 178.007 176.300 -0.036 0.000 0.964 193 D CA 0.700 54.686 54.000 -0.023 0.000 0.877 193 D CB -0.505 40.287 40.800 -0.014 0.000 0.924 193 D HN 0.429 nan 8.370 nan 0.000 0.515 194 M N 0.119 119.688 119.600 -0.052 0.000 2.557 194 M HA -0.013 4.466 4.480 -0.000 0.000 0.259 194 M C 1.242 177.494 176.300 -0.079 0.000 1.086 194 M CA 0.885 56.147 55.300 -0.063 0.000 1.096 194 M CB -0.047 32.507 32.600 -0.078 0.000 1.424 194 M HN 0.005 nan 8.290 nan 0.000 0.488 195 T N 0.265 114.763 114.554 -0.094 0.000 2.985 195 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 195 T C 1.862 176.526 174.700 -0.059 0.000 1.076 195 T CA 1.161 63.188 62.100 -0.121 0.000 1.135 195 T CB -0.123 68.632 68.868 -0.189 0.000 0.890 195 T HN 0.474 nan 8.240 nan 0.000 0.480 196 A N 1.579 124.380 122.820 -0.031 0.000 2.125 196 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 196 A C 2.420 180.001 177.584 -0.006 0.000 1.156 196 A CA 1.277 53.311 52.037 -0.006 0.000 0.671 196 A CB -0.834 18.166 19.000 -0.001 0.000 0.794 196 A HN 0.510 nan 8.150 nan 0.000 0.459 197 V N -2.196 117.707 119.914 -0.018 0.000 3.573 197 V HA 0.285 4.405 4.120 -0.000 0.000 0.270 197 V C 0.520 176.609 176.094 -0.010 0.000 1.221 197 V CA 0.214 62.505 62.300 -0.014 0.000 1.163 197 V CB -1.022 30.788 31.823 -0.022 0.000 0.847 197 V HN 0.319 nan 8.190 nan 0.000 0.468 198 L N 0.906 122.126 121.223 -0.005 0.000 2.360 198 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 198 L C 0.773 177.656 176.870 0.020 0.000 1.057 198 L CA -0.406 54.440 54.840 0.009 0.000 0.803 198 L CB 1.450 43.523 42.059 0.023 0.000 1.207 198 L HN 0.064 nan 8.230 nan 0.000 0.445 199 S N 0.631 116.340 115.700 0.015 0.000 2.573 199 S HA 0.007 4.477 4.470 -0.000 0.000 0.277 199 S C 1.028 175.648 174.600 0.035 0.000 1.346 199 S CA -0.616 57.593 58.200 0.015 0.000 1.034 199 S CB 0.798 63.997 63.200 -0.002 0.000 0.879 199 S HN 0.569 nan 8.310 nan 0.000 0.528 200 E N 1.406 121.627 120.200 0.034 0.000 2.204 200 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 200 E C 1.823 178.444 176.600 0.036 0.000 0.990 200 E CA 0.674 57.103 56.400 0.049 0.000 0.821 200 E CB -0.050 29.671 29.700 0.034 0.000 0.750 200 E HN 0.779 nan 8.360 nan 0.000 0.477 201 E N 0.761 120.968 120.200 0.012 0.000 2.012 201 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 201 E C 1.979 178.559 176.600 -0.034 0.000 1.007 201 E CA 0.986 57.379 56.400 -0.012 0.000 0.816 201 E CB 0.040 29.728 29.700 -0.020 0.000 0.762 201 E HN 0.082 nan 8.360 nan 0.000 0.451 202 I N 1.012 121.554 120.570 -0.048 0.000 2.756 202 I HA -0.176 3.994 4.170 -0.000 0.000 0.262 202 I C 1.948 178.010 176.117 -0.091 0.000 1.225 202 I CA 1.194 62.413 61.300 -0.135 0.000 1.472 202 I CB -0.556 37.365 38.000 -0.132 0.000 1.094 202 I HN 0.180 nan 8.210 nan 0.000 0.454 203 K N 0.064 120.524 120.400 0.100 0.000 2.076 203 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 203 K C 1.955 178.686 176.600 0.218 0.000 1.051 203 K CA 0.610 57.109 56.287 0.353 0.000 0.949 203 K CB -0.039 32.706 32.500 0.408 0.000 0.726 203 K HN 0.203 nan 8.250 nan 0.000 0.443 204 Q N 1.358 121.197 119.800 0.065 0.000 2.234 204 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 204 Q C 1.955 177.952 176.000 -0.006 0.000 0.980 204 Q CA 1.273 57.073 55.803 -0.005 0.000 0.869 204 Q CB -0.107 28.624 28.738 -0.012 0.000 0.912 204 Q HN 0.305 nan 8.270 nan 0.000 0.436 205 K N -0.068 120.311 120.400 -0.036 0.000 1.973 205 K HA -0.184 4.135 4.320 -0.000 0.000 0.212 205 K C 1.940 178.547 176.600 0.012 0.000 1.047 205 K CA 1.237 57.473 56.287 -0.086 0.000 0.937 205 K CB -0.215 32.128 32.500 -0.263 0.000 0.721 205 K HN 0.049 nan 8.250 nan 0.000 0.440 206 Y N 1.526 121.892 120.300 0.111 0.000 2.151 206 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 206 Y C 2.255 178.331 175.900 0.292 0.000 1.166 206 Y CA 1.540 59.759 58.100 0.198 0.000 1.163 206 Y CB -0.371 38.159 38.460 0.116 0.000 0.974 206 Y HN 0.149 nan 8.280 nan 0.000 0.511 207 K N -0.121 120.421 120.400 0.237 0.000 2.211 207 K HA -0.259 4.061 4.320 -0.000 0.000 0.204 207 K C 1.963 178.610 176.600 0.079 0.000 1.047 207 K CA 1.479 57.770 56.287 0.006 0.000 0.935 207 K CB -0.169 32.188 32.500 -0.240 0.000 0.728 207 K HN 0.320 nan 8.250 nan 0.000 0.452 208 E N 1.532 121.794 120.200 0.102 0.000 2.209 208 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 208 E C 1.485 178.151 176.600 0.110 0.000 0.993 208 E CA 1.526 57.974 56.400 0.080 0.000 0.819 208 E CB 0.025 29.764 29.700 0.064 0.000 0.745 208 E HN 0.317 nan 8.360 nan 0.000 0.477 209 Q N -0.346 119.571 119.800 0.195 0.000 2.451 209 Q HA 0.158 4.497 4.340 -0.000 0.000 0.206 209 Q C -0.033 176.028 176.000 0.102 0.000 0.947 209 Q CA 0.203 56.114 55.803 0.180 0.000 0.937 209 Q CB 0.370 29.290 28.738 0.303 0.000 1.025 209 Q HN 0.388 nan 8.270 nan 0.000 0.511 210 I N 1.541 122.170 120.570 0.098 0.000 2.307 210 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 210 I C -1.879 174.246 176.117 0.013 0.000 1.021 210 I CA -2.117 59.207 61.300 0.039 0.000 1.224 210 I CB 1.285 39.318 38.000 0.056 0.000 1.376 210 I HN -0.172 nan 8.210 nan 0.000 0.470 211 P HA -0.145 nan 4.420 nan 0.000 0.215 211 P C 1.668 178.962 177.300 -0.010 0.000 1.153 211 P CA 1.269 64.365 63.100 -0.007 0.000 0.853 211 P CB 0.256 31.947 31.700 -0.015 0.000 0.788 212 L N -2.330 118.887 121.223 -0.009 0.000 2.456 212 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 212 L C 1.579 178.438 176.870 -0.017 0.000 1.148 212 L CA 0.981 55.816 54.840 -0.009 0.000 0.825 212 L CB -1.196 40.862 42.059 -0.002 0.000 0.937 212 L HN 0.181 nan 8.230 nan 0.000 0.450 213 G N 1.215 110.000 108.800 -0.025 0.000 2.155 213 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.257 213 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.257 213 G C 0.288 175.130 174.900 -0.097 0.000 0.983 213 G CA 0.648 45.718 45.100 -0.050 0.000 0.676 213 G HN 0.577 nan 8.290 nan 0.000 0.528 214 R N -1.956 118.487 120.500 -0.095 0.000 2.710 214 R HA 0.738 5.078 4.340 -0.000 0.000 0.270 214 R C -0.765 175.498 176.300 -0.060 0.000 1.021 214 R CA -1.234 54.785 56.100 -0.135 0.000 0.889 214 R CB 0.689 30.967 30.300 -0.037 0.000 1.243 214 R HN 0.022 nan 8.270 nan 0.000 0.464 215 F N 0.403 120.411 119.950 0.097 0.000 2.406 215 F HA 0.502 5.029 4.527 -0.000 0.000 0.327 215 F C 1.428 177.274 175.800 0.077 0.000 1.153 215 F CA 0.536 58.604 58.000 0.113 0.000 1.218 215 F CB 0.942 40.007 39.000 0.109 0.000 1.215 215 F HN 0.759 nan 8.300 nan 0.000 0.570 216 G N 0.020 108.994 108.800 0.290 0.000 2.477 216 G HA2 0.486 4.445 3.960 -0.000 0.000 0.304 216 G HA3 0.486 4.445 3.960 -0.000 0.000 0.304 216 G C -0.719 174.265 174.900 0.140 0.000 1.175 216 G CA -0.549 44.649 45.100 0.163 0.000 0.907 216 G HN 0.755 nan 8.290 nan 0.000 0.509 217 S N 0.700 116.459 115.700 0.098 0.000 2.672 217 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 217 S C -1.783 172.853 174.600 0.060 0.000 1.207 217 S CA -1.108 57.139 58.200 0.078 0.000 1.002 217 S CB 2.352 65.593 63.200 0.067 0.000 0.998 217 S HN 0.193 nan 8.310 nan 0.000 0.542 218 P HA -0.072 nan 4.420 nan 0.000 0.217 218 P C 1.351 178.675 177.300 0.041 0.000 1.150 218 P CA 1.148 64.271 63.100 0.039 0.000 0.832 218 P CB 0.061 31.779 31.700 0.031 0.000 0.787 219 E N 0.094 120.320 120.200 0.044 0.000 2.110 219 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 219 E C 1.712 178.338 176.600 0.043 0.000 0.988 219 E CA 1.061 57.486 56.400 0.043 0.000 0.804 219 E CB -0.210 29.517 29.700 0.047 0.000 0.745 219 E HN 0.299 nan 8.360 nan 0.000 0.458 220 E N -0.324 119.903 120.200 0.045 0.000 2.150 220 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 220 E C 2.097 178.723 176.600 0.044 0.000 0.985 220 E CA 1.097 57.523 56.400 0.043 0.000 0.814 220 E CB 0.216 29.943 29.700 0.046 0.000 0.752 220 E HN 0.175 nan 8.360 nan 0.000 0.466 221 V N 1.195 121.137 119.914 0.046 0.000 2.379 221 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 221 V C 2.327 178.448 176.094 0.046 0.000 1.044 221 V CA 1.655 63.982 62.300 0.045 0.000 1.036 221 V CB -0.590 31.259 31.823 0.043 0.000 0.664 221 V HN 0.289 nan 8.190 nan 0.000 0.453 222 A N 0.477 123.321 122.820 0.041 0.000 1.940 222 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 222 A C 2.041 179.654 177.584 0.048 0.000 1.176 222 A CA 2.094 54.153 52.037 0.036 0.000 0.631 222 A CB -0.704 18.310 19.000 0.024 0.000 0.814 222 A HN 0.577 nan 8.150 nan 0.000 0.446 223 N N 0.041 118.772 118.700 0.052 0.000 2.223 223 N HA -0.113 4.626 4.740 -0.000 0.000 0.185 223 N C 1.617 177.191 175.510 0.107 0.000 1.016 223 N CA 1.570 54.660 53.050 0.067 0.000 0.863 223 N CB -0.399 38.119 38.487 0.051 0.000 0.983 223 N HN 0.310 nan 8.380 nan 0.000 0.429 224 V N 0.276 120.252 119.914 0.103 0.000 2.453 224 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 224 V C 2.376 178.578 176.094 0.180 0.000 1.048 224 V CA 0.823 63.219 62.300 0.160 0.000 1.049 224 V CB -0.369 31.518 31.823 0.107 0.000 0.672 224 V HN 0.032 nan 8.190 nan 0.000 0.457 225 V N 0.038 120.013 119.914 0.103 0.000 2.343 225 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 225 V C 2.415 178.548 176.094 0.065 0.000 1.051 225 V CA 2.091 64.432 62.300 0.067 0.000 1.036 225 V CB -0.594 31.254 31.823 0.042 0.000 0.654 225 V HN 0.519 nan 8.190 nan 0.000 0.451 226 L N -0.001 121.271 121.223 0.082 0.000 2.012 226 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 226 L C 2.217 179.151 176.870 0.107 0.000 1.073 226 L CA 2.201 57.088 54.840 0.079 0.000 0.748 226 L CB -0.949 41.155 42.059 0.076 0.000 0.891 226 L HN 0.381 nan 8.230 nan 0.000 0.431 227 F N 0.023 119.989 119.950 0.027 0.000 2.095 227 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 227 F C 2.002 177.822 175.800 0.034 0.000 1.104 227 F CA 1.992 60.011 58.000 0.032 0.000 1.232 227 F CB -0.647 38.368 39.000 0.024 0.000 0.987 227 F HN 0.089 nan 8.300 nan 0.000 0.475 228 L N -0.632 120.408 121.223 -0.304 0.000 2.265 228 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 228 L C 2.198 178.913 176.870 -0.258 0.000 1.117 228 L CA 0.801 55.398 54.840 -0.406 0.000 0.782 228 L CB -0.812 41.149 42.059 -0.162 0.000 0.914 228 L HN 0.288 nan 8.230 nan 0.000 0.441 229 C N -0.945 118.287 119.300 -0.114 0.000 2.618 229 C HA 0.088 4.548 4.460 -0.000 0.000 0.264 229 C C 1.811 176.856 174.990 0.092 0.000 1.334 229 C CA -0.223 58.795 59.018 0.001 0.000 1.731 229 C CB -1.124 26.656 27.740 0.067 0.000 1.852 229 C HN 0.553 nan 8.230 nan 0.000 0.566 230 S N 0.469 116.166 115.700 -0.006 0.000 2.707 230 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 230 S C 0.722 175.361 174.600 0.066 0.000 1.179 230 S CA -0.154 58.082 58.200 0.059 0.000 0.992 230 S CB 0.681 63.915 63.200 0.057 0.000 1.030 230 S HN 0.248 nan 8.310 nan 0.000 0.554 231 E N 0.273 120.537 120.200 0.105 0.000 2.418 231 E HA 0.080 4.430 4.350 -0.000 0.000 0.197 231 E C 1.561 178.206 176.600 0.075 0.000 1.026 231 E CA 0.350 56.818 56.400 0.114 0.000 0.862 231 E CB -0.483 29.281 29.700 0.107 0.000 0.799 231 E HN 0.616 nan 8.360 nan 0.000 0.518 232 L N -0.318 120.946 121.223 0.069 0.000 2.465 232 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 232 L C 1.612 178.514 176.870 0.054 0.000 1.145 232 L CA 0.662 55.586 54.840 0.139 0.000 0.834 232 L CB -0.122 42.142 42.059 0.342 0.000 0.944 232 L HN -0.056 nan 8.230 nan 0.000 0.451 233 A N -0.745 121.944 122.820 -0.219 0.000 2.630 233 A HA 0.154 4.473 4.320 -0.000 0.000 0.290 233 A C 1.866 179.370 177.584 -0.133 0.000 1.267 233 A CA 0.290 52.123 52.037 -0.341 0.000 0.950 233 A CB -0.166 18.324 19.000 -0.851 0.000 1.144 233 A HN 0.322 nan 8.150 nan 0.000 0.527 234 S N -1.423 114.268 115.700 -0.014 0.000 2.474 234 S HA -0.128 4.341 4.470 -0.000 0.000 0.235 234 S C 1.098 175.766 174.600 0.112 0.000 0.997 234 S CA 1.126 59.344 58.200 0.031 0.000 0.949 234 S CB -0.474 62.776 63.200 0.085 0.000 0.766 234 S HN 0.571 nan 8.310 nan 0.000 0.517 235 Y N 1.372 121.652 120.300 -0.033 0.000 2.636 235 Y HA 0.548 5.098 4.550 -0.001 0.000 0.260 235 Y C -0.183 175.703 175.900 -0.023 0.000 1.177 235 Y CA -1.837 56.251 58.100 -0.021 0.000 1.209 235 Y CB 0.150 38.612 38.460 0.004 0.000 1.166 235 Y HN 0.192 nan 8.280 nan 0.000 0.531 236 I N 0.725 121.264 120.570 -0.052 0.000 2.339 236 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 236 I C -0.068 175.964 176.117 -0.141 0.000 0.994 236 I CA -0.345 60.900 61.300 -0.092 0.000 1.191 236 I CB 1.636 39.618 38.000 -0.030 0.000 1.343 236 I HN -0.068 nan 8.210 nan 0.000 0.458 237 T N 3.380 117.840 114.554 -0.156 0.000 2.942 237 T HA 0.530 4.880 4.350 -0.000 0.000 0.327 237 T C 0.279 174.913 174.700 -0.110 0.000 1.360 237 T CA 0.292 62.308 62.100 -0.141 0.000 1.055 237 T CB 1.480 70.248 68.868 -0.166 0.000 1.261 237 T HN 0.963 nan 8.240 nan 0.000 0.485 238 G N 2.365 111.115 108.800 -0.084 0.000 2.160 238 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.251 238 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.251 238 G C -0.162 174.726 174.900 -0.019 0.000 1.008 238 G CA 0.848 45.915 45.100 -0.055 0.000 0.724 238 G HN 0.914 nan 8.290 nan 0.000 0.514 239 E N -0.557 119.636 120.200 -0.013 0.000 2.235 239 E HA 0.714 5.064 4.350 -0.000 0.000 0.265 239 E C -0.259 176.359 176.600 0.029 0.000 0.940 239 E CA -0.813 55.599 56.400 0.020 0.000 0.819 239 E CB 2.036 31.747 29.700 0.018 0.000 1.206 239 E HN 0.396 nan 8.360 nan 0.000 0.409 240 V N 4.201 124.138 119.914 0.039 0.000 2.495 240 V HA 0.434 4.553 4.120 -0.000 0.000 0.298 240 V C -0.182 175.860 176.094 -0.087 0.000 1.031 240 V CA -0.646 61.633 62.300 -0.034 0.000 0.871 240 V CB 1.332 33.126 31.823 -0.048 0.000 0.988 240 V HN 0.652 nan 8.190 nan 0.000 0.432 241 I N 4.606 125.116 120.570 -0.100 0.000 2.330 241 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 241 I C -0.130 175.898 176.117 -0.148 0.000 1.001 241 I CA -0.538 60.736 61.300 -0.043 0.000 1.193 241 I CB 0.895 38.929 38.000 0.058 0.000 1.345 241 I HN 0.578 nan 8.210 nan 0.000 0.461 242 H N 5.907 124.946 119.070 -0.050 0.000 2.580 242 H HA 0.312 4.867 4.556 -0.000 0.000 0.322 242 H C -0.559 174.747 175.328 -0.037 0.000 1.082 242 H CA -0.294 55.710 56.048 -0.073 0.000 1.383 242 H CB 2.117 31.824 29.762 -0.092 0.000 1.450 242 H HN 0.235 nan 8.280 nan 0.000 0.505 243 V N 4.573 124.526 119.914 0.065 0.000 2.383 243 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 243 V C 0.079 176.195 176.094 0.036 0.000 1.001 243 V CA -0.667 61.658 62.300 0.042 0.000 0.828 243 V CB 0.263 32.106 31.823 0.033 0.000 1.069 243 V HN 0.805 nan 8.190 nan 0.000 0.451 244 N N 1.181 119.897 118.700 0.027 0.000 2.232 244 N HA 0.238 4.977 4.740 -0.000 0.000 0.240 244 N C 1.062 176.558 175.510 -0.022 0.000 1.307 244 N CA 0.269 53.312 53.050 -0.012 0.000 0.859 244 N CB 0.908 39.372 38.487 -0.038 0.000 1.260 244 N HN 0.614 nan 8.380 nan 0.000 0.501 245 G N -0.329 108.470 108.800 -0.001 0.000 2.168 245 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.257 245 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.257 245 G C 0.942 175.830 174.900 -0.019 0.000 0.997 245 G CA 0.609 45.707 45.100 -0.003 0.000 0.708 245 G HN 1.549 nan 8.290 nan 0.000 0.520 246 G N -1.106 107.676 108.800 -0.031 0.000 2.159 246 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.227 246 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.227 246 G C 1.136 176.007 174.900 -0.048 0.000 0.986 246 G CA 1.242 46.315 45.100 -0.046 0.000 0.651 246 G HN 1.863 nan 8.290 nan 0.000 0.523 247 M N -1.959 117.615 119.600 -0.044 0.000 2.492 247 M HA 0.655 5.135 4.480 -0.000 0.000 0.262 247 M C 0.913 177.239 176.300 0.045 0.000 1.090 247 M CA 0.846 56.129 55.300 -0.028 0.000 1.110 247 M CB 0.180 32.718 32.600 -0.104 0.000 1.407 247 M HN 0.471 nan 8.290 nan 0.000 0.470 248 F N 0.000 119.851 119.950 -0.166 0.000 2.286 248 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 248 F CA 0.000 57.871 58.000 -0.215 0.000 1.383 248 F CB 0.000 38.863 39.000 -0.228 0.000 1.145 248 F HN 0.000 nan 8.300 nan 0.000 0.574