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 3cde_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.565 174.600 -0.058 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 M N 3.198 122.757 119.600 -0.069 0.000 2.219 2 M HA 0.244 4.724 4.480 0.000 0.000 0.353 2 M C 1.912 178.093 176.300 -0.199 0.000 1.304 2 M CA 0.079 55.322 55.300 -0.094 0.000 1.115 2 M CB 0.529 33.091 32.600 -0.063 0.000 1.664 2 M HN 1.044 nan 8.290 nan 0.000 0.459 3 S N 3.069 118.582 115.700 -0.311 0.000 2.383 3 S HA -0.113 4.357 4.470 0.000 0.000 0.229 3 S C 0.137 174.284 174.600 -0.755 0.000 1.030 3 S CA 1.038 58.918 58.200 -0.533 0.000 1.002 3 S CB -0.226 62.567 63.200 -0.678 0.000 0.829 3 S HN 0.640 nan 8.310 nan 0.000 0.467 4 Y N 0.067 120.174 120.300 -0.321 0.000 2.524 4 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 4 Y C -0.173 175.385 175.900 -0.569 0.000 1.005 4 Y CA -0.996 56.771 58.100 -0.556 0.000 1.025 4 Y CB 2.068 39.991 38.460 -0.896 0.000 1.275 4 Y HN -0.148 nan 8.280 nan 0.000 0.460 5 T N 1.858 116.154 114.554 -0.430 0.000 2.829 5 T HA 0.420 4.770 4.350 0.000 0.000 0.280 5 T C -1.198 173.243 174.700 -0.431 0.000 0.999 5 T CA -0.755 61.154 62.100 -0.318 0.000 0.983 5 T CB 0.546 69.347 68.868 -0.111 0.000 0.968 5 T HN 0.457 nan 8.240 nan 0.000 0.446 6 W N 0.970 122.326 121.300 0.094 0.000 2.639 6 W HA 0.421 5.081 4.660 0.000 0.000 0.347 6 W C 1.480 178.028 176.519 0.049 0.000 1.067 6 W CA -0.956 56.427 57.345 0.064 0.000 1.218 6 W CB 1.124 30.605 29.460 0.035 0.000 1.393 6 W HN 0.757 nan 8.180 nan 0.000 0.557 7 T N -2.644 112.093 114.554 0.306 0.000 3.040 7 T HA 0.319 4.669 4.350 0.000 0.000 0.252 7 T C 1.430 176.213 174.700 0.140 0.000 1.064 7 T CA 0.819 63.024 62.100 0.174 0.000 1.110 7 T CB 0.081 69.030 68.868 0.134 0.000 0.921 7 T HN 1.164 nan 8.240 nan 0.000 0.480 8 G N 1.365 110.254 108.800 0.148 0.000 2.238 8 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 8 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 8 G C 0.373 175.294 174.900 0.035 0.000 0.996 8 G CA -0.145 44.996 45.100 0.068 0.000 0.632 8 G HN 1.103 nan 8.290 nan 0.000 0.503 9 A N 0.964 123.819 122.820 0.057 0.000 2.498 9 A HA 0.609 4.929 4.320 0.000 0.000 0.239 9 A C 0.815 178.401 177.584 0.004 0.000 1.068 9 A CA 0.276 52.334 52.037 0.035 0.000 0.766 9 A CB 0.146 19.177 19.000 0.052 0.000 1.003 9 A HN 0.906 nan 8.150 nan 0.000 0.497 10 L N 2.014 123.228 121.223 -0.015 0.000 2.418 10 L HA 0.284 4.624 4.340 0.000 0.000 0.265 10 L C 0.053 176.900 176.870 -0.038 0.000 1.143 10 L CA -0.297 54.516 54.840 -0.046 0.000 0.809 10 L CB 0.663 42.700 42.059 -0.037 0.000 1.124 10 L HN 0.556 nan 8.230 nan 0.000 0.456 11 I N 1.751 122.279 120.570 -0.069 0.000 2.379 11 I HA 0.093 4.263 4.170 0.000 0.000 0.290 11 I C 0.420 176.524 176.117 -0.021 0.000 1.063 11 I CA 0.044 61.318 61.300 -0.043 0.000 1.351 11 I CB 0.805 38.761 38.000 -0.073 0.000 1.410 11 I HN 0.648 nan 8.210 nan 0.000 0.505 12 T N 4.966 119.520 114.554 -0.000 0.000 2.895 12 T HA 0.572 4.922 4.350 0.000 0.000 0.283 12 T C -2.507 172.206 174.700 0.021 0.000 1.014 12 T CA -2.154 59.950 62.100 0.007 0.000 1.037 12 T CB 1.740 70.612 68.868 0.007 0.000 1.006 12 T HN 0.243 nan 8.240 nan 0.000 0.468 13 P HA 0.310 nan 4.420 nan 0.000 0.276 13 P C 0.262 177.581 177.300 0.033 0.000 1.244 13 P CA -0.644 62.476 63.100 0.033 0.000 0.801 13 P CB 0.900 32.619 31.700 0.032 0.000 1.006 14 C N 1.178 120.501 119.300 0.039 0.000 2.544 14 C HA 0.296 4.756 4.460 0.000 0.000 0.280 14 C C 1.558 176.564 174.990 0.027 0.000 1.295 14 C CA 1.274 60.312 59.018 0.034 0.000 1.702 14 C CB -0.827 26.938 27.740 0.041 0.000 2.090 14 C HN 0.674 nan 8.230 nan 0.000 0.493 15 A N -0.262 122.577 122.820 0.031 0.000 2.347 15 A HA 0.777 5.097 4.320 0.000 0.000 0.301 15 A C -0.279 177.328 177.584 0.038 0.000 1.163 15 A CA 0.127 52.182 52.037 0.031 0.000 0.860 15 A CB 0.043 19.061 19.000 0.031 0.000 1.367 15 A HN 0.570 nan 8.150 nan 0.000 0.461 16 A N -0.056 122.788 122.820 0.040 0.000 2.498 16 A HA 0.484 4.804 4.320 0.000 0.000 0.239 16 A C -0.037 177.586 177.584 0.065 0.000 1.068 16 A CA 0.255 52.321 52.037 0.048 0.000 0.766 16 A CB -0.279 18.748 19.000 0.045 0.000 1.003 16 A HN 0.687 nan 8.150 nan 0.000 0.497 17 E N 1.170 121.414 120.200 0.074 0.000 2.187 17 E HA 0.370 4.720 4.350 0.000 0.000 0.268 17 E C -1.073 175.605 176.600 0.131 0.000 0.896 17 E CA -0.477 55.982 56.400 0.098 0.000 0.766 17 E CB 1.742 31.490 29.700 0.080 0.000 1.142 17 E HN 0.743 nan 8.360 nan 0.000 0.408 18 E N 1.065 121.385 120.200 0.201 0.000 2.175 18 E HA 0.168 4.518 4.350 0.000 0.000 0.278 18 E C 0.100 176.914 176.600 0.358 0.000 0.969 18 E CA -0.275 56.282 56.400 0.261 0.000 0.796 18 E CB 1.409 31.290 29.700 0.302 0.000 1.104 18 E HN 0.539 nan 8.360 nan 0.000 0.395 19 S N 2.233 118.113 115.700 0.300 0.000 2.514 19 S HA 0.095 4.565 4.470 0.000 0.000 0.223 19 S C 0.656 175.505 174.600 0.417 0.000 1.046 19 S CA -0.173 58.228 58.200 0.334 0.000 0.914 19 S CB 0.316 63.652 63.200 0.226 0.000 0.807 19 S HN 0.198 nan 8.310 nan 0.000 0.497 20 K N 1.781 122.357 120.400 0.293 0.000 2.174 20 K HA 0.340 4.661 4.320 0.000 0.000 0.275 20 K C -0.626 176.013 176.600 0.065 0.000 1.015 20 K CA -0.752 55.657 56.287 0.205 0.000 0.933 20 K CB 1.487 34.047 32.500 0.100 0.000 1.025 20 K HN 0.243 nan 8.250 nan 0.000 0.463 21 L N 5.188 126.441 121.223 0.051 0.000 2.660 21 L HA 0.019 4.359 4.340 0.000 0.000 0.272 21 L C -2.270 174.338 176.870 -0.437 0.000 1.194 21 L CA -0.650 54.030 54.840 -0.268 0.000 0.945 21 L CB -0.240 41.808 42.059 -0.018 0.000 1.212 21 L HN 0.372 nan 8.230 nan 0.000 0.490 22 P HA 0.198 nan 4.420 nan 0.000 0.271 22 P C -0.981 176.076 177.300 -0.404 0.000 1.216 22 P CA -0.011 62.782 63.100 -0.511 0.000 0.771 22 P CB 0.548 31.880 31.700 -0.613 0.000 0.864 23 I N 3.256 123.645 120.570 -0.300 0.000 2.433 23 I HA 0.357 4.527 4.170 0.000 0.000 0.292 23 I C 0.449 176.451 176.117 -0.192 0.000 1.001 23 I CA -0.715 60.410 61.300 -0.292 0.000 1.119 23 I CB 1.403 39.211 38.000 -0.321 0.000 1.289 23 I HN 0.465 nan 8.210 nan 0.000 0.438 24 N N 4.459 123.063 118.700 -0.161 0.000 3.294 24 N HA 0.475 5.215 4.740 0.000 0.000 0.355 24 N C 0.493 175.958 175.510 -0.074 0.000 1.497 24 N CA -0.368 52.619 53.050 -0.105 0.000 0.707 24 N CB 0.447 38.876 38.487 -0.096 0.000 1.732 24 N HN 0.373 nan 8.380 nan 0.000 0.640 25 A N -0.654 122.135 122.820 -0.053 0.000 2.121 25 A HA 0.139 4.459 4.320 0.000 0.000 0.218 25 A C 1.809 179.377 177.584 -0.027 0.000 1.154 25 A CA 0.827 52.843 52.037 -0.035 0.000 0.679 25 A CB -0.935 18.046 19.000 -0.031 0.000 0.795 25 A HN 0.538 nan 8.150 nan 0.000 0.458 26 L N -1.322 119.882 121.223 -0.032 0.000 2.477 26 L HA 0.020 4.360 4.340 0.000 0.000 0.220 26 L C 2.498 179.391 176.870 0.040 0.000 1.106 26 L CA 0.510 55.347 54.840 -0.005 0.000 0.851 26 L CB -0.270 41.767 42.059 -0.037 0.000 0.994 26 L HN 0.209 nan 8.230 nan 0.000 0.462 27 S N 0.756 116.453 115.700 -0.005 0.000 2.365 27 S HA -0.187 4.283 4.470 0.000 0.000 0.225 27 S C 1.750 176.397 174.600 0.079 0.000 1.039 27 S CA 1.722 59.918 58.200 -0.007 0.000 1.033 27 S CB -0.301 62.809 63.200 -0.151 0.000 0.887 27 S HN 0.465 nan 8.310 nan 0.000 0.447 28 N N 1.403 120.161 118.700 0.097 0.000 2.223 28 N HA -0.066 4.674 4.740 0.000 0.000 0.185 28 N C 1.930 177.465 175.510 0.041 0.000 1.016 28 N CA 1.326 54.441 53.050 0.109 0.000 0.863 28 N CB -0.574 37.959 38.487 0.077 0.000 0.983 28 N HN 0.582 nan 8.380 nan 0.000 0.429 29 S N -0.184 115.538 115.700 0.036 0.000 2.419 29 S HA -0.079 4.391 4.470 0.000 0.000 0.233 29 S C 1.831 176.454 174.600 0.039 0.000 1.016 29 S CA 0.576 58.778 58.200 0.004 0.000 0.974 29 S CB -0.256 62.965 63.200 0.034 0.000 0.786 29 S HN 0.237 nan 8.310 nan 0.000 0.492 30 L N -0.236 121.024 121.223 0.062 0.000 2.200 30 L HA 0.589 4.929 4.340 0.000 0.000 0.200 30 L C 0.178 177.099 176.870 0.086 0.000 1.072 30 L CA 0.966 55.830 54.840 0.040 0.000 0.787 30 L CB 0.053 41.908 42.059 -0.341 0.000 0.957 30 L HN 0.473 nan 8.230 nan 0.000 0.459 31 L N -1.345 119.915 121.223 0.061 0.000 2.482 31 L HA 0.433 4.773 4.340 0.000 0.000 0.263 31 L C 0.460 177.342 176.870 0.020 0.000 0.957 31 L CA -0.391 54.477 54.840 0.046 0.000 0.836 31 L CB 1.611 43.734 42.059 0.106 0.000 1.324 31 L HN -0.112 nan 8.230 nan 0.000 0.406 32 R N 0.819 121.206 120.500 -0.189 0.000 2.225 32 R HA 0.202 4.542 4.340 0.000 0.000 0.194 32 R C -0.113 175.900 176.300 -0.477 0.000 0.957 32 R CA 0.288 56.175 56.100 -0.354 0.000 1.042 32 R CB 0.177 30.281 30.300 -0.328 0.000 1.004 32 R HN 0.664 nan 8.270 nan 0.000 0.509 33 H N 0.566 119.521 119.070 -0.191 0.000 2.745 33 H HA 0.134 4.690 4.556 -0.000 0.000 0.235 33 H C 0.554 175.867 175.328 -0.024 0.000 1.815 33 H CA -0.238 55.732 56.048 -0.130 0.000 1.321 33 H CB 0.001 29.743 29.762 -0.032 0.000 1.716 33 H HN 0.302 nan 8.280 nan 0.000 0.546 34 H N 0.747 119.904 119.070 0.144 0.000 2.421 34 H HA -0.158 4.398 4.556 0.000 0.000 0.298 34 H C 1.811 177.212 175.328 0.123 0.000 1.087 34 H CA 1.019 57.130 56.048 0.104 0.000 1.330 34 H CB 0.300 30.097 29.762 0.058 0.000 1.388 34 H HN 0.617 nan 8.280 nan 0.000 0.526 35 N N 0.680 119.506 118.700 0.209 0.000 2.550 35 N HA -0.105 4.635 4.740 0.000 0.000 0.186 35 N C 1.223 176.834 175.510 0.170 0.000 1.110 35 N CA 0.710 53.857 53.050 0.162 0.000 0.912 35 N CB -0.130 38.416 38.487 0.098 0.000 0.968 35 N HN 0.314 nan 8.380 nan 0.000 0.448 36 M N 0.054 119.767 119.600 0.189 0.000 2.506 36 M HA 0.162 4.642 4.480 0.000 0.000 0.260 36 M C -0.067 176.402 176.300 0.280 0.000 1.104 36 M CA 0.222 55.642 55.300 0.200 0.000 1.112 36 M CB 0.049 32.755 32.600 0.177 0.000 1.401 36 M HN -0.081 nan 8.290 nan 0.000 0.473 37 V N 1.447 121.536 119.914 0.292 0.000 2.427 37 V HA 0.345 4.465 4.120 0.000 0.000 0.286 37 V C -0.701 175.647 176.094 0.424 0.000 1.034 37 V CA -0.781 61.705 62.300 0.310 0.000 0.893 37 V CB 1.003 32.988 31.823 0.270 0.000 0.982 37 V HN 0.384 nan 8.190 nan 0.000 0.452 38 Y N 2.507 122.963 120.300 0.259 0.000 2.588 38 Y HA 0.920 5.470 4.550 -0.000 0.000 0.343 38 Y C -0.420 175.581 175.900 0.169 0.000 1.065 38 Y CA -1.497 56.764 58.100 0.269 0.000 1.038 38 Y CB 1.522 40.098 38.460 0.193 0.000 1.297 38 Y HN 0.700 nan 8.280 nan 0.000 0.467 39 A N 1.459 124.362 122.820 0.138 0.000 2.337 39 A HA 0.684 5.004 4.320 0.000 0.000 0.329 39 A C -0.052 177.625 177.584 0.154 0.000 1.146 39 A CA -0.349 51.579 52.037 -0.182 0.000 0.800 39 A CB 0.463 19.138 19.000 -0.541 0.000 1.220 39 A HN 1.093 nan 8.150 nan 0.000 0.472 40 T N -0.069 114.564 114.554 0.132 0.000 2.913 40 T HA 0.573 4.923 4.350 0.000 0.000 0.297 40 T C 0.349 175.116 174.700 0.112 0.000 1.029 40 T CA 0.387 62.618 62.100 0.218 0.000 1.104 40 T CB 0.770 69.784 68.868 0.243 0.000 0.964 40 T HN 1.469 nan 8.240 nan 0.000 0.532 41 T N -1.939 112.680 114.554 0.109 0.000 2.838 41 T HA 0.474 4.824 4.350 0.000 0.000 0.292 41 T C 1.369 176.100 174.700 0.051 0.000 1.113 41 T CA -0.233 61.910 62.100 0.073 0.000 1.008 41 T CB 1.216 70.132 68.868 0.079 0.000 1.259 41 T HN 0.790 nan 8.240 nan 0.000 0.520 42 S N -0.004 115.717 115.700 0.036 0.000 2.465 42 S HA -0.138 4.332 4.470 0.000 0.000 0.241 42 S C 1.895 176.496 174.600 0.001 0.000 1.000 42 S CA 0.625 58.833 58.200 0.014 0.000 0.964 42 S CB -0.620 62.587 63.200 0.012 0.000 0.763 42 S HN 0.682 nan 8.310 nan 0.000 0.512 43 R N 2.120 122.629 120.500 0.015 0.000 2.127 43 R HA -0.008 4.332 4.340 0.000 0.000 0.238 43 R C 2.378 178.673 176.300 -0.008 0.000 1.134 43 R CA 1.524 57.628 56.100 0.005 0.000 0.975 43 R CB -0.605 29.707 30.300 0.020 0.000 0.865 43 R HN 0.717 nan 8.270 nan 0.000 0.447 44 S N -1.686 114.014 115.700 0.001 0.000 2.540 44 S HA 0.276 4.746 4.470 0.000 0.000 0.218 44 S C 1.763 176.343 174.600 -0.034 0.000 0.977 44 S CA 0.131 58.325 58.200 -0.011 0.000 0.918 44 S CB 0.698 63.906 63.200 0.014 0.000 0.806 44 S HN 0.256 nan 8.310 nan 0.000 0.496 45 A N 2.184 124.975 122.820 -0.048 0.000 1.940 45 A HA 0.139 4.459 4.320 0.000 0.000 0.219 45 A C 2.294 179.781 177.584 -0.162 0.000 1.176 45 A CA 1.631 53.613 52.037 -0.091 0.000 0.631 45 A CB -1.732 17.210 19.000 -0.097 0.000 0.814 45 A HN 0.663 nan 8.150 nan 0.000 0.446 46 G N -0.297 108.408 108.800 -0.158 0.000 2.469 46 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 46 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 46 G C 1.367 176.174 174.900 -0.155 0.000 1.150 46 G CA 1.313 46.296 45.100 -0.195 0.000 0.763 46 G HN 0.381 nan 8.290 nan 0.000 0.561 47 L N 0.191 121.357 121.223 -0.094 0.000 2.056 47 L HA 0.087 4.427 4.340 0.000 0.000 0.207 47 L C 2.747 179.590 176.870 -0.045 0.000 1.078 47 L CA 1.543 56.349 54.840 -0.057 0.000 0.749 47 L CB -0.735 41.303 42.059 -0.035 0.000 0.901 47 L HN 0.160 nan 8.230 nan 0.000 0.433 48 R N -0.082 120.387 120.500 -0.053 0.000 2.073 48 R HA -0.160 4.180 4.340 0.000 0.000 0.234 48 R C 2.250 178.524 176.300 -0.045 0.000 1.134 48 R CA 1.529 57.614 56.100 -0.026 0.000 0.952 48 R CB -0.488 29.800 30.300 -0.020 0.000 0.850 48 R HN 0.423 nan 8.270 nan 0.000 0.433 49 Q N 0.053 119.747 119.800 -0.178 0.000 2.133 49 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 49 Q C 2.015 177.998 176.000 -0.029 0.000 0.991 49 Q CA 2.445 58.077 55.803 -0.285 0.000 0.867 49 Q CB -0.141 28.111 28.738 -0.810 0.000 0.911 49 Q HN 0.363 nan 8.270 nan 0.000 0.417 50 K N 0.470 120.851 120.400 -0.030 0.000 2.057 50 K HA -0.115 4.205 4.320 0.000 0.000 0.206 50 K C 2.009 178.698 176.600 0.149 0.000 1.050 50 K CA 1.061 57.389 56.287 0.067 0.000 0.935 50 K CB 0.003 32.517 32.500 0.024 0.000 0.715 50 K HN 0.064 nan 8.250 nan 0.000 0.439 51 K N 0.606 121.083 120.400 0.128 0.000 2.097 51 K HA -0.115 4.205 4.320 0.000 0.000 0.206 51 K C 1.938 178.736 176.600 0.331 0.000 1.049 51 K CA 1.625 58.023 56.287 0.184 0.000 0.933 51 K CB -0.020 32.558 32.500 0.129 0.000 0.717 51 K HN 0.140 nan 8.250 nan 0.000 0.442 52 V N -1.834 118.259 119.914 0.298 0.000 3.649 52 V HA 0.069 4.189 4.120 0.000 0.000 0.275 52 V C 0.330 176.568 176.094 0.240 0.000 1.281 52 V CA 0.157 62.663 62.300 0.342 0.000 1.143 52 V CB 0.151 32.147 31.823 0.288 0.000 0.892 52 V HN -0.048 nan 8.190 nan 0.000 0.441 53 T N 4.434 119.181 114.554 0.322 0.000 2.781 53 T HA 0.718 5.068 4.350 0.000 0.000 0.305 53 T C -0.754 174.095 174.700 0.248 0.000 1.001 53 T CA -0.038 62.218 62.100 0.260 0.000 0.950 53 T CB 0.061 69.198 68.868 0.449 0.000 0.955 53 T HN 0.607 nan 8.240 nan 0.000 0.471 54 F N -0.301 119.739 119.950 0.151 0.000 2.713 54 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 54 F C -0.918 174.909 175.800 0.045 0.000 1.141 54 F CA -1.699 56.354 58.000 0.087 0.000 0.939 54 F CB 0.776 39.821 39.000 0.075 0.000 1.325 54 F HN 0.181 nan 8.300 nan 0.000 0.453 55 D N 0.919 121.483 120.400 0.275 0.000 2.350 55 D HA 0.421 5.061 4.640 0.000 0.000 0.249 55 D C -0.804 175.636 176.300 0.232 0.000 1.119 55 D CA 0.071 54.164 54.000 0.155 0.000 0.886 55 D CB 0.837 41.699 40.800 0.103 0.000 1.195 55 D HN 0.546 nan 8.370 nan 0.000 0.437 56 R N 2.303 122.878 120.500 0.125 0.000 2.460 56 R HA 0.621 4.961 4.340 0.000 0.000 0.303 56 R C -0.793 175.538 176.300 0.052 0.000 0.968 56 R CA -0.527 55.645 56.100 0.121 0.000 0.889 56 R CB 1.158 31.499 30.300 0.068 0.000 1.123 56 R HN 0.400 nan 8.270 nan 0.000 0.455 57 L N 1.765 123.014 121.223 0.042 0.000 2.346 57 L HA 0.552 4.892 4.340 0.000 0.000 0.274 57 L C -0.474 176.394 176.870 -0.003 0.000 1.007 57 L CA -0.748 54.098 54.840 0.009 0.000 0.818 57 L CB 2.135 44.196 42.059 0.003 0.000 1.284 57 L HN 0.453 nan 8.230 nan 0.000 0.424 58 Q N 1.698 121.485 119.800 -0.022 0.000 2.285 58 Q HA 0.586 4.926 4.340 0.000 0.000 0.269 58 Q C -1.853 174.115 176.000 -0.052 0.000 1.030 58 Q CA -0.483 55.297 55.803 -0.037 0.000 0.788 58 Q CB 2.817 31.519 28.738 -0.059 0.000 1.266 58 Q HN 0.426 nan 8.270 nan 0.000 0.438 59 V N 5.697 125.586 119.914 -0.042 0.000 2.376 59 V HA 0.445 4.565 4.120 0.000 0.000 0.287 59 V C -0.763 175.324 176.094 -0.013 0.000 1.015 59 V CA -0.524 61.750 62.300 -0.043 0.000 0.834 59 V CB 1.433 33.228 31.823 -0.047 0.000 1.001 59 V HN 0.701 nan 8.190 nan 0.000 0.428 60 L N 5.795 126.974 121.223 -0.072 0.000 2.305 60 L HA 0.645 4.985 4.340 0.000 0.000 0.284 60 L C -0.303 176.572 176.870 0.007 0.000 1.013 60 L CA -0.551 54.205 54.840 -0.140 0.000 0.819 60 L CB 1.759 43.532 42.059 -0.477 0.000 1.227 60 L HN 0.689 nan 8.230 nan 0.000 0.417 61 D N 0.337 120.824 120.400 0.146 0.000 2.616 61 D HA 0.173 4.813 4.640 0.000 0.000 0.260 61 D C 0.206 176.576 176.300 0.115 0.000 1.158 61 D CA -0.602 53.467 54.000 0.116 0.000 1.085 61 D CB 0.844 41.718 40.800 0.123 0.000 1.222 61 D HN 0.382 nan 8.370 nan 0.000 0.626 62 D N -1.362 119.043 120.400 0.009 0.000 2.117 62 D HA -0.157 4.483 4.640 0.000 0.000 0.197 62 D C 1.776 178.078 176.300 0.003 0.000 0.987 62 D CA 1.185 55.165 54.000 -0.034 0.000 0.829 62 D CB -0.040 40.685 40.800 -0.125 0.000 0.961 62 D HN 0.374 nan 8.370 nan 0.000 0.460 63 H N -0.698 118.434 119.070 0.104 0.000 2.353 63 H HA -0.184 4.372 4.556 0.000 0.000 0.298 63 H C 1.912 177.270 175.328 0.050 0.000 1.103 63 H CA 1.274 57.373 56.048 0.086 0.000 1.293 63 H CB -0.757 29.081 29.762 0.127 0.000 1.372 63 H HN 0.334 nan 8.280 nan 0.000 0.501 64 Y N 1.873 122.204 120.300 0.052 0.000 2.070 64 Y HA -0.257 4.292 4.550 -0.000 0.000 0.280 64 Y C 2.748 178.593 175.900 -0.092 0.000 1.148 64 Y CA 1.834 59.838 58.100 -0.159 0.000 1.125 64 Y CB -0.125 38.163 38.460 -0.286 0.000 0.975 64 Y HN -0.029 nan 8.280 nan 0.000 0.492 65 R N 0.017 120.576 120.500 0.098 0.000 2.096 65 R HA -0.149 4.191 4.340 0.000 0.000 0.235 65 R C 1.771 178.043 176.300 -0.046 0.000 1.127 65 R CA 1.408 57.514 56.100 0.009 0.000 0.968 65 R CB -0.348 29.997 30.300 0.077 0.000 0.861 65 R HN 0.420 nan 8.270 nan 0.000 0.440 66 D N 0.173 120.567 120.400 -0.009 0.000 2.097 66 D HA -0.129 4.511 4.640 0.000 0.000 0.195 66 D C 1.976 178.257 176.300 -0.032 0.000 0.989 66 D CA 1.098 55.097 54.000 -0.002 0.000 0.827 66 D CB -0.269 40.560 40.800 0.048 0.000 0.966 66 D HN -0.014 nan 8.370 nan 0.000 0.456 67 V N 1.056 120.931 119.914 -0.065 0.000 2.343 67 V HA -0.207 3.913 4.120 0.000 0.000 0.247 67 V C 2.471 178.490 176.094 -0.125 0.000 1.051 67 V CA 1.069 63.312 62.300 -0.097 0.000 1.036 67 V CB -0.484 31.245 31.823 -0.156 0.000 0.654 67 V HN 0.138 nan 8.190 nan 0.000 0.451 68 L N 0.595 121.680 121.223 -0.230 0.000 2.042 68 L HA -0.209 4.131 4.340 0.000 0.000 0.210 68 L C 2.415 179.219 176.870 -0.110 0.000 1.076 68 L CA 2.321 57.029 54.840 -0.220 0.000 0.749 68 L CB -0.824 41.039 42.059 -0.325 0.000 0.893 68 L HN 0.291 nan 8.230 nan 0.000 0.432 69 K N -0.542 119.811 120.400 -0.078 0.000 2.063 69 K HA -0.213 4.107 4.320 0.000 0.000 0.208 69 K C 1.949 178.532 176.600 -0.029 0.000 1.048 69 K CA 1.886 58.148 56.287 -0.042 0.000 0.928 69 K CB -0.132 32.353 32.500 -0.026 0.000 0.713 69 K HN 0.530 nan 8.250 nan 0.000 0.442 70 E N 0.164 120.351 120.200 -0.021 0.000 2.051 70 E HA -0.211 4.139 4.350 0.000 0.000 0.192 70 E C 2.134 178.733 176.600 -0.002 0.000 0.991 70 E CA 1.662 58.061 56.400 -0.001 0.000 0.799 70 E CB -0.115 29.597 29.700 0.019 0.000 0.748 70 E HN 0.364 nan 8.360 nan 0.000 0.449 71 M N 0.739 120.336 119.600 -0.004 0.000 2.080 71 M HA -0.198 4.282 4.480 0.000 0.000 0.260 71 M C 2.225 178.501 176.300 -0.041 0.000 1.068 71 M CA 1.560 56.851 55.300 -0.016 0.000 1.109 71 M CB -0.197 32.394 32.600 -0.014 0.000 1.342 71 M HN -0.049 nan 8.290 nan 0.000 0.405 72 K N 0.214 120.587 120.400 -0.045 0.000 2.063 72 K HA -0.120 4.200 4.320 0.000 0.000 0.208 72 K C 2.111 178.695 176.600 -0.027 0.000 1.048 72 K CA 1.459 57.721 56.287 -0.040 0.000 0.928 72 K CB -0.324 32.152 32.500 -0.041 0.000 0.713 72 K HN 0.324 nan 8.250 nan 0.000 0.442 73 A N 1.945 124.752 122.820 -0.022 0.000 1.908 73 A HA -0.222 4.098 4.320 0.000 0.000 0.218 73 A C 1.925 179.498 177.584 -0.017 0.000 1.181 73 A CA 1.649 53.677 52.037 -0.015 0.000 0.627 73 A CB -0.288 18.706 19.000 -0.009 0.000 0.818 73 A HN 0.219 nan 8.150 nan 0.000 0.445 74 K N -0.488 119.898 120.400 -0.024 0.000 2.062 74 K HA 0.034 4.354 4.320 0.000 0.000 0.205 74 K C 2.316 178.893 176.600 -0.039 0.000 1.051 74 K CA 0.969 57.236 56.287 -0.033 0.000 0.941 74 K CB -0.320 32.153 32.500 -0.045 0.000 0.719 74 K HN 0.417 nan 8.250 nan 0.000 0.440 75 A N 1.605 124.401 122.820 -0.041 0.000 1.978 75 A HA -0.200 4.120 4.320 0.000 0.000 0.220 75 A C 2.142 179.717 177.584 -0.015 0.000 1.170 75 A CA 2.161 54.180 52.037 -0.031 0.000 0.636 75 A CB -0.741 18.243 19.000 -0.027 0.000 0.810 75 A HN 0.406 nan 8.150 nan 0.000 0.448 76 S N -0.174 115.518 115.700 -0.013 0.000 2.469 76 S HA -0.134 4.336 4.470 0.000 0.000 0.238 76 S C 1.701 176.297 174.600 -0.006 0.000 0.998 76 S CA 1.843 60.040 58.200 -0.005 0.000 0.957 76 S CB -1.095 62.102 63.200 -0.005 0.000 0.764 76 S HN 0.830 nan 8.310 nan 0.000 0.514 77 T N -0.875 113.672 114.554 -0.012 0.000 3.100 77 T HA 0.291 4.641 4.350 0.000 0.000 0.253 77 T C 0.468 175.159 174.700 -0.014 0.000 1.118 77 T CA -0.096 61.997 62.100 -0.012 0.000 1.058 77 T CB -0.405 68.453 68.868 -0.016 0.000 0.953 77 T HN 0.170 nan 8.240 nan 0.000 0.515 78 V N 2.059 121.964 119.914 -0.015 0.000 2.530 78 V HA 0.382 4.502 4.120 0.000 0.000 0.282 78 V C 0.117 176.209 176.094 -0.004 0.000 1.048 78 V CA -0.733 61.558 62.300 -0.016 0.000 0.997 78 V CB 1.093 32.903 31.823 -0.023 0.000 0.987 78 V HN 0.410 nan 8.190 nan 0.000 0.477 79 K N 3.703 124.101 120.400 -0.004 0.000 2.323 79 K HA 0.768 5.088 4.320 0.000 0.000 0.259 79 K C -0.670 175.932 176.600 0.003 0.000 0.947 79 K CA -0.384 55.905 56.287 0.004 0.000 0.819 79 K CB 1.540 34.043 32.500 0.005 0.000 1.109 79 K HN 0.838 nan 8.250 nan 0.000 0.429 80 A N 3.727 126.553 122.820 0.010 0.000 2.413 80 A HA 0.577 4.897 4.320 0.000 0.000 0.307 80 A C -1.396 176.203 177.584 0.025 0.000 1.087 80 A CA -0.971 51.073 52.037 0.012 0.000 0.750 80 A CB 1.066 20.068 19.000 0.003 0.000 1.296 80 A HN 0.834 nan 8.150 nan 0.000 0.423 81 K N 1.325 121.744 120.400 0.031 0.000 2.156 81 K HA 0.754 5.074 4.320 0.000 0.000 0.250 81 K C -1.157 175.470 176.600 0.045 0.000 0.955 81 K CA -0.650 55.658 56.287 0.035 0.000 0.855 81 K CB 1.329 33.845 32.500 0.027 0.000 1.101 81 K HN 0.496 nan 8.250 nan 0.000 0.434 82 L N 2.681 123.928 121.223 0.039 0.000 2.410 82 L HA 0.094 4.434 4.340 0.000 0.000 0.273 82 L C -0.225 176.631 176.870 -0.023 0.000 1.152 82 L CA -0.771 54.081 54.840 0.020 0.000 0.855 82 L CB 0.258 42.322 42.059 0.008 0.000 1.129 82 L HN 0.498 nan 8.230 nan 0.000 0.463 83 L N 2.716 123.914 121.223 -0.042 0.000 2.395 83 L HA 0.182 4.522 4.340 0.000 0.000 0.269 83 L C 0.644 177.416 176.870 -0.163 0.000 1.133 83 L CA 0.409 55.203 54.840 -0.077 0.000 0.812 83 L CB 1.387 43.404 42.059 -0.070 0.000 1.125 83 L HN 0.726 nan 8.230 nan 0.000 0.452 84 S N 1.265 116.879 115.700 -0.144 0.000 2.584 84 S HA 0.175 4.645 4.470 0.000 0.000 0.270 84 S C 1.399 175.869 174.600 -0.217 0.000 1.346 84 S CA -0.673 57.423 58.200 -0.173 0.000 1.018 84 S CB 0.753 63.884 63.200 -0.115 0.000 0.899 84 S HN 0.346 nan 8.310 nan 0.000 0.542 85 V N 2.104 121.861 119.914 -0.262 0.000 2.278 85 V HA -0.248 3.872 4.120 0.000 0.000 0.251 85 V C 2.645 178.624 176.094 -0.192 0.000 1.062 85 V CA 2.619 64.749 62.300 -0.282 0.000 1.038 85 V CB -1.402 30.212 31.823 -0.349 0.000 0.646 85 V HN 0.907 nan 8.190 nan 0.000 0.447 86 E N -0.054 120.059 120.200 -0.145 0.000 2.051 86 E HA -0.210 4.140 4.350 0.000 0.000 0.192 86 E C 2.213 178.744 176.600 -0.115 0.000 0.991 86 E CA 1.495 57.827 56.400 -0.112 0.000 0.799 86 E CB -0.300 29.350 29.700 -0.083 0.000 0.748 86 E HN 0.680 nan 8.360 nan 0.000 0.449 87 E N 0.170 120.298 120.200 -0.120 0.000 2.085 87 E HA -0.207 4.143 4.350 0.000 0.000 0.194 87 E C 2.020 178.519 176.600 -0.169 0.000 0.994 87 E CA 1.073 57.397 56.400 -0.128 0.000 0.801 87 E CB -0.169 29.462 29.700 -0.114 0.000 0.743 87 E HN 0.293 nan 8.360 nan 0.000 0.453 88 A N 0.570 123.286 122.820 -0.174 0.000 1.898 88 A HA -0.181 4.139 4.320 0.000 0.000 0.216 88 A C 2.419 179.910 177.584 -0.155 0.000 1.181 88 A CA 1.131 53.060 52.037 -0.180 0.000 0.620 88 A CB -0.834 18.070 19.000 -0.160 0.000 0.819 88 A HN 0.375 nan 8.150 nan 0.000 0.442 89 C N -0.046 119.173 119.300 -0.135 0.000 2.401 89 C HA -0.097 4.363 4.460 0.000 0.000 0.276 89 C C 2.542 177.465 174.990 -0.112 0.000 1.233 89 C CA 1.356 60.307 59.018 -0.111 0.000 1.753 89 C CB -0.788 26.888 27.740 -0.107 0.000 2.029 89 C HN 0.491 nan 8.230 nan 0.000 0.478 90 K N 0.936 121.269 120.400 -0.112 0.000 2.362 90 K HA 0.072 4.392 4.320 0.000 0.000 0.200 90 K C 1.456 178.008 176.600 -0.079 0.000 1.046 90 K CA 0.814 57.048 56.287 -0.088 0.000 0.952 90 K CB -0.531 31.926 32.500 -0.072 0.000 0.753 90 K HN 0.549 nan 8.250 nan 0.000 0.466 91 L N 0.917 122.052 121.223 -0.146 0.000 2.591 91 L HA 0.021 4.361 4.340 0.000 0.000 0.228 91 L C 0.281 177.069 176.870 -0.136 0.000 1.133 91 L CA 0.166 54.894 54.840 -0.187 0.000 0.880 91 L CB -0.239 41.591 42.059 -0.382 0.000 1.033 91 L HN -0.095 nan 8.230 nan 0.000 0.450 92 T N 1.653 116.133 114.554 -0.123 0.000 2.794 92 T HA 0.225 4.575 4.350 0.000 0.000 0.296 92 T C -2.319 172.249 174.700 -0.220 0.000 0.949 92 T CA -1.167 60.854 62.100 -0.131 0.000 1.101 92 T CB 1.070 69.875 68.868 -0.105 0.000 0.905 92 T HN -0.144 nan 8.240 nan 0.000 0.516 93 P HA 0.139 nan 4.420 nan 0.000 0.268 93 P C -1.890 175.130 177.300 -0.467 0.000 1.204 93 P CA -1.357 61.502 63.100 -0.401 0.000 0.768 93 P CB 0.171 31.775 31.700 -0.161 0.000 0.842 94 P HA -0.186 nan 4.420 nan 0.000 0.217 94 P C 0.620 177.575 177.300 -0.575 0.000 1.148 94 P CA 1.750 64.456 63.100 -0.657 0.000 0.828 94 P CB -0.155 31.034 31.700 -0.851 0.000 0.783 95 H N -2.433 116.534 119.070 -0.173 0.000 2.505 95 H HA 0.264 4.820 4.556 0.000 0.000 0.286 95 H C 0.455 175.720 175.328 -0.105 0.000 1.072 95 H CA -0.277 55.704 56.048 -0.112 0.000 1.141 95 H CB -0.118 29.593 29.762 -0.086 0.000 1.550 95 H HN 0.050 nan 8.280 nan 0.000 0.547 96 S N 1.250 116.916 115.700 -0.058 0.000 2.560 96 S HA 0.297 4.767 4.470 0.000 0.000 0.284 96 S C 0.727 175.298 174.600 -0.048 0.000 1.327 96 S CA -0.491 57.667 58.200 -0.070 0.000 1.055 96 S CB 0.320 63.470 63.200 -0.084 0.000 0.868 96 S HN 0.512 nan 8.310 nan 0.000 0.506 97 A N 4.731 127.508 122.820 -0.073 0.000 2.584 97 A HA 0.196 4.516 4.320 0.000 0.000 0.239 97 A C 0.595 178.177 177.584 -0.002 0.000 1.043 97 A CA 0.090 52.108 52.037 -0.030 0.000 0.756 97 A CB -0.294 18.688 19.000 -0.029 0.000 0.963 97 A HN 0.899 nan 8.150 nan 0.000 0.511 98 K N 2.364 122.754 120.400 -0.017 0.000 2.276 98 K HA 0.345 4.665 4.320 0.000 0.000 0.259 98 K C 0.406 176.933 176.600 -0.122 0.000 1.001 98 K CA 0.090 56.336 56.287 -0.069 0.000 0.927 98 K CB 0.423 32.880 32.500 -0.071 0.000 0.969 98 K HN 0.445 nan 8.250 nan 0.000 0.490 99 S N 0.180 115.695 115.700 -0.309 0.000 2.585 99 S HA 0.050 4.520 4.470 0.000 0.000 0.273 99 S C 0.504 174.901 174.600 -0.338 0.000 1.339 99 S CA -0.570 57.395 58.200 -0.392 0.000 1.028 99 S CB 0.513 63.103 63.200 -1.016 0.000 0.906 99 S HN 0.676 nan 8.310 nan 0.000 0.528 100 K N 2.236 122.422 120.400 -0.357 0.000 2.486 100 K HA 0.042 4.362 4.320 0.000 0.000 0.194 100 K C -0.157 176.036 176.600 -0.678 0.000 1.033 100 K CA 0.791 56.760 56.287 -0.530 0.000 1.004 100 K CB -0.052 32.039 32.500 -0.681 0.000 0.798 100 K HN 0.583 nan 8.250 nan 0.000 0.495 101 F N 0.642 120.402 119.950 -0.317 0.000 2.837 101 F HA 0.263 4.790 4.527 0.000 0.000 0.298 101 F C 0.977 176.668 175.800 -0.182 0.000 1.161 101 F CA -0.499 57.328 58.000 -0.288 0.000 1.353 101 F CB 0.705 39.384 39.000 -0.535 0.000 0.951 101 F HN 0.078 nan 8.300 nan 0.000 0.508 102 G N 0.775 109.530 108.800 -0.075 0.000 2.171 102 G HA2 -0.274 3.686 3.960 0.000 0.000 0.238 102 G HA3 -0.274 3.686 3.960 0.000 0.000 0.238 102 G C -0.460 174.527 174.900 0.145 0.000 1.039 102 G CA 0.182 45.300 45.100 0.030 0.000 0.759 102 G HN 0.617 nan 8.290 nan 0.000 0.501 103 Y N -3.122 117.173 120.300 -0.008 0.000 2.641 103 Y HA 0.730 5.280 4.550 -0.000 0.000 0.333 103 Y C 0.327 176.230 175.900 0.004 0.000 1.174 103 Y CA -0.948 57.152 58.100 -0.000 0.000 1.057 103 Y CB 0.430 38.895 38.460 0.007 0.000 1.322 103 Y HN 0.743 nan 8.280 nan 0.000 0.457 104 G N -0.004 108.888 108.800 0.154 0.000 3.175 104 G HA2 0.563 4.523 3.960 0.000 0.000 0.255 104 G HA3 0.563 4.523 3.960 0.000 0.000 0.255 104 G C 0.173 175.146 174.900 0.123 0.000 1.352 104 G CA -0.734 44.401 45.100 0.060 0.000 1.037 104 G HN 1.216 nan 8.290 nan 0.000 0.556 105 A N -0.571 122.269 122.820 0.033 0.000 1.930 105 A HA 0.062 4.382 4.320 0.000 0.000 0.217 105 A C 2.212 179.769 177.584 -0.045 0.000 1.175 105 A CA 1.981 54.012 52.037 -0.010 0.000 0.627 105 A CB -0.387 18.567 19.000 -0.077 0.000 0.815 105 A HN 0.483 nan 8.150 nan 0.000 0.443 106 K N 0.462 120.831 120.400 -0.052 0.000 2.097 106 K HA -0.111 4.209 4.320 0.000 0.000 0.206 106 K C 1.507 178.090 176.600 -0.029 0.000 1.049 106 K CA 1.560 57.808 56.287 -0.065 0.000 0.933 106 K CB -0.179 32.288 32.500 -0.056 0.000 0.717 106 K HN 0.472 nan 8.250 nan 0.000 0.442 107 D N -0.118 120.295 120.400 0.021 0.000 2.117 107 D HA -0.140 4.500 4.640 0.000 0.000 0.197 107 D C 1.897 178.189 176.300 -0.013 0.000 0.987 107 D CA 1.040 55.055 54.000 0.025 0.000 0.829 107 D CB -0.203 40.655 40.800 0.097 0.000 0.961 107 D HN -0.050 nan 8.370 nan 0.000 0.460 108 V N 1.290 121.215 119.914 0.019 0.000 2.261 108 V HA -0.225 3.895 4.120 0.000 0.000 0.246 108 V C 2.520 178.578 176.094 -0.061 0.000 1.047 108 V CA 1.584 63.871 62.300 -0.022 0.000 1.015 108 V CB -0.330 31.518 31.823 0.042 0.000 0.642 108 V HN 0.126 nan 8.190 nan 0.000 0.446 109 R N 0.197 120.655 120.500 -0.071 0.000 2.120 109 R HA -0.100 4.240 4.340 0.000 0.000 0.234 109 R C 1.782 178.036 176.300 -0.077 0.000 1.123 109 R CA 1.296 57.339 56.100 -0.095 0.000 0.975 109 R CB -0.325 29.893 30.300 -0.137 0.000 0.866 109 R HN 0.496 nan 8.270 nan 0.000 0.446 110 N N 0.671 119.332 118.700 -0.064 0.000 2.398 110 N HA 0.066 4.806 4.740 0.000 0.000 0.188 110 N C 0.227 175.706 175.510 -0.052 0.000 1.122 110 N CA 0.297 53.315 53.050 -0.053 0.000 0.866 110 N CB 0.346 38.808 38.487 -0.042 0.000 0.970 110 N HN 0.133 nan 8.380 nan 0.000 0.462 111 L N 0.604 121.788 121.223 -0.064 0.000 3.865 111 L HA -0.222 4.118 4.340 0.000 0.000 0.408 111 L C 0.292 177.122 176.870 -0.066 0.000 1.209 111 L CA -0.036 54.761 54.840 -0.070 0.000 0.940 111 L CB -2.664 39.359 42.059 -0.060 0.000 1.971 111 L HN 0.131 nan 8.230 nan 0.000 0.899 112 S N -0.609 115.050 115.700 -0.069 0.000 2.563 112 S HA 0.234 4.704 4.470 0.000 0.000 0.284 112 S C 1.535 176.089 174.600 -0.077 0.000 1.331 112 S CA 0.019 58.183 58.200 -0.059 0.000 1.047 112 S CB 1.634 64.807 63.200 -0.045 0.000 0.859 112 S HN 0.449 nan 8.310 nan 0.000 0.514 113 S N 2.695 118.365 115.700 -0.050 0.000 2.383 113 S HA -0.132 4.338 4.470 0.000 0.000 0.229 113 S C 1.748 176.313 174.600 -0.058 0.000 1.030 113 S CA 0.804 58.979 58.200 -0.041 0.000 1.002 113 S CB -0.467 62.721 63.200 -0.021 0.000 0.829 113 S HN 0.722 nan 8.310 nan 0.000 0.467 114 K N 1.894 122.252 120.400 -0.070 0.000 2.057 114 K HA 0.132 4.452 4.320 0.000 0.000 0.206 114 K C 2.405 178.842 176.600 -0.273 0.000 1.050 114 K CA 1.359 57.599 56.287 -0.078 0.000 0.935 114 K CB -0.881 31.615 32.500 -0.007 0.000 0.715 114 K HN 0.431 nan 8.250 nan 0.000 0.439 115 A N 0.676 123.205 122.820 -0.486 0.000 1.845 115 A HA -0.121 4.199 4.320 0.000 0.000 0.215 115 A C 2.428 179.724 177.584 -0.479 0.000 1.195 115 A CA 1.851 53.301 52.037 -0.978 0.000 0.616 115 A CB -0.835 17.763 19.000 -0.671 0.000 0.832 115 A HN 0.096 nan 8.150 nan 0.000 0.443 116 V N 0.923 120.688 119.914 -0.249 0.000 2.332 116 V HA -0.334 3.786 4.120 0.000 0.000 0.248 116 V C 2.198 178.284 176.094 -0.014 0.000 1.055 116 V CA 2.372 64.588 62.300 -0.141 0.000 1.038 116 V CB -1.305 30.482 31.823 -0.061 0.000 0.651 116 V HN 0.643 nan 8.190 nan 0.000 0.450 117 N N -1.058 117.655 118.700 0.022 0.000 2.104 117 N HA -0.235 4.505 4.740 0.000 0.000 0.190 117 N C 1.999 177.554 175.510 0.075 0.000 1.024 117 N CA 1.342 54.444 53.050 0.085 0.000 0.853 117 N CB -0.279 38.233 38.487 0.042 0.000 1.008 117 N HN 0.611 nan 8.380 nan 0.000 0.424 118 H N 1.394 120.419 119.070 -0.074 0.000 2.321 118 H HA -0.058 4.498 4.556 0.000 0.000 0.300 118 H C 2.165 177.476 175.328 -0.029 0.000 1.087 118 H CA 1.323 57.346 56.048 -0.042 0.000 1.319 118 H CB -0.067 29.715 29.762 0.034 0.000 1.379 118 H HN 0.163 nan 8.280 nan 0.000 0.501 119 I N 0.417 120.919 120.570 -0.113 0.000 2.145 119 I HA -0.354 3.816 4.170 0.000 0.000 0.244 119 I C 2.424 178.455 176.117 -0.144 0.000 1.075 119 I CA 1.843 63.051 61.300 -0.153 0.000 1.332 119 I CB -0.474 37.412 38.000 -0.190 0.000 1.033 119 I HN 0.367 nan 8.210 nan 0.000 0.410 120 H N -0.103 118.930 119.070 -0.062 0.000 2.353 120 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 120 H C 2.527 177.861 175.328 0.010 0.000 1.090 120 H CA 1.842 57.886 56.048 -0.006 0.000 1.327 120 H CB -0.059 29.686 29.762 -0.029 0.000 1.383 120 H HN 0.413 nan 8.280 nan 0.000 0.508 121 S N -0.031 115.691 115.700 0.036 0.000 2.402 121 S HA -0.120 4.350 4.470 0.000 0.000 0.229 121 S C 2.244 176.774 174.600 -0.118 0.000 1.021 121 S CA 1.114 59.285 58.200 -0.048 0.000 0.974 121 S CB -0.650 62.494 63.200 -0.094 0.000 0.800 121 S HN 0.154 nan 8.310 nan 0.000 0.484 122 V N 0.844 120.630 119.914 -0.215 0.000 2.307 122 V HA -0.122 3.998 4.120 0.000 0.000 0.245 122 V C 2.253 178.334 176.094 -0.022 0.000 1.045 122 V CA 1.763 63.953 62.300 -0.183 0.000 1.024 122 V CB -1.097 30.589 31.823 -0.229 0.000 0.651 122 V HN 0.695 nan 8.190 nan 0.000 0.449 123 W N 1.474 122.701 121.300 -0.122 0.000 2.333 123 W HA -0.266 4.394 4.660 -0.000 0.000 0.316 123 W C 2.596 179.086 176.519 -0.048 0.000 1.215 123 W CA 2.451 59.754 57.345 -0.070 0.000 1.278 123 W CB -0.223 29.207 29.460 -0.050 0.000 1.154 123 W HN 0.237 nan 8.180 nan 0.000 0.486 124 K N 0.542 121.012 120.400 0.118 0.000 2.044 124 K HA -0.309 4.011 4.320 0.000 0.000 0.210 124 K C 1.770 178.314 176.600 -0.092 0.000 1.049 124 K CA 2.493 58.788 56.287 0.012 0.000 0.927 124 K CB -0.695 31.837 32.500 0.053 0.000 0.713 124 K HN 0.055 nan 8.250 nan 0.000 0.443 125 D N 0.012 120.357 120.400 -0.092 0.000 2.117 125 D HA -0.154 4.486 4.640 0.000 0.000 0.197 125 D C 1.974 178.181 176.300 -0.155 0.000 0.987 125 D CA 1.118 55.054 54.000 -0.108 0.000 0.829 125 D CB 0.042 40.782 40.800 -0.099 0.000 0.961 125 D HN 0.236 nan 8.370 nan 0.000 0.460 126 L N -0.041 121.048 121.223 -0.223 0.000 2.042 126 L HA -0.171 4.169 4.340 0.000 0.000 0.210 126 L C 2.515 179.196 176.870 -0.316 0.000 1.076 126 L CA 0.769 55.431 54.840 -0.295 0.000 0.749 126 L CB -0.456 41.349 42.059 -0.424 0.000 0.893 126 L HN 0.239 nan 8.230 nan 0.000 0.432 127 L N -0.736 120.266 121.223 -0.369 0.000 2.093 127 L HA -0.180 4.160 4.340 0.000 0.000 0.208 127 L C 2.353 179.127 176.870 -0.161 0.000 1.085 127 L CA 1.264 55.934 54.840 -0.283 0.000 0.755 127 L CB -0.441 41.460 42.059 -0.263 0.000 0.904 127 L HN 0.310 nan 8.230 nan 0.000 0.435 128 E N -0.995 119.127 120.200 -0.131 0.000 2.170 128 E HA -0.075 4.275 4.350 0.000 0.000 0.191 128 E C 0.301 176.855 176.600 -0.077 0.000 0.981 128 E CA 0.295 56.644 56.400 -0.085 0.000 0.830 128 E CB 0.340 30.000 29.700 -0.065 0.000 0.775 128 E HN 0.197 nan 8.360 nan 0.000 0.470 129 D N 0.102 120.447 120.400 -0.092 0.000 2.481 129 D HA 0.053 4.693 4.640 0.000 0.000 0.246 129 D C -0.164 176.085 176.300 -0.086 0.000 1.109 129 D CA -0.256 53.699 54.000 -0.075 0.000 0.845 129 D CB 1.487 42.248 40.800 -0.065 0.000 1.160 129 D HN -0.044 nan 8.370 nan 0.000 0.534 130 T N 0.398 114.911 114.554 -0.069 0.000 3.174 130 T HA 0.211 4.561 4.350 0.000 0.000 0.269 130 T C 1.160 175.831 174.700 -0.049 0.000 1.017 130 T CA 0.315 62.374 62.100 -0.068 0.000 0.899 130 T CB -0.216 68.616 68.868 -0.059 0.000 1.077 130 T HN 0.208 nan 8.240 nan 0.000 0.552 131 V N -3.033 116.857 119.914 -0.041 0.000 3.350 131 V HA 0.376 4.497 4.120 0.000 0.000 0.246 131 V C 0.587 176.672 176.094 -0.015 0.000 1.363 131 V CA -0.045 62.241 62.300 -0.024 0.000 1.162 131 V CB -0.249 31.563 31.823 -0.019 0.000 0.947 131 V HN 0.284 nan 8.190 nan 0.000 0.454 132 T N 4.720 119.262 114.554 -0.020 0.000 2.769 132 T HA 0.359 4.709 4.350 0.000 0.000 0.293 132 T C -2.509 172.189 174.700 -0.003 0.000 0.931 132 T CA -0.389 61.708 62.100 -0.006 0.000 1.139 132 T CB 0.658 69.521 68.868 -0.008 0.000 0.881 132 T HN 0.360 nan 8.240 nan 0.000 0.532 133 P HA 0.110 nan 4.420 nan 0.000 0.264 133 P C -0.189 177.111 177.300 -0.001 0.000 1.183 133 P CA -0.001 63.111 63.100 0.021 0.000 0.763 133 P CB 0.315 32.069 31.700 0.089 0.000 0.807 134 I N 2.415 122.967 120.570 -0.029 0.000 2.428 134 I HA 0.131 4.301 4.170 0.000 0.000 0.289 134 I C 0.971 177.072 176.117 -0.025 0.000 1.019 134 I CA -0.386 60.901 61.300 -0.022 0.000 1.351 134 I CB 0.722 38.699 38.000 -0.040 0.000 1.412 134 I HN 0.329 nan 8.210 nan 0.000 0.513 135 D N 4.236 124.637 120.400 0.000 0.000 2.399 135 D HA 0.187 4.827 4.640 0.000 0.000 0.241 135 D C -0.376 175.892 176.300 -0.054 0.000 1.133 135 D CA 0.212 54.200 54.000 -0.020 0.000 0.890 135 D CB 0.798 41.603 40.800 0.007 0.000 1.201 135 D HN 0.612 nan 8.370 nan 0.000 0.432 136 T N -0.564 113.930 114.554 -0.100 0.000 2.906 136 T HA 0.586 4.936 4.350 0.000 0.000 0.295 136 T C -0.377 174.177 174.700 -0.244 0.000 1.061 136 T CA -1.002 60.998 62.100 -0.168 0.000 1.000 136 T CB 1.548 70.342 68.868 -0.122 0.000 1.103 136 T HN 0.230 nan 8.240 nan 0.000 0.486 137 T N 2.363 116.621 114.554 -0.494 0.000 2.799 137 T HA 0.557 4.907 4.350 0.000 0.000 0.286 137 T C -0.242 174.224 174.700 -0.390 0.000 0.973 137 T CA -0.582 61.207 62.100 -0.519 0.000 1.035 137 T CB 0.667 69.023 68.868 -0.852 0.000 0.932 137 T HN 0.713 nan 8.240 nan 0.000 0.469 138 I N 4.162 124.658 120.570 -0.124 0.000 2.377 138 I HA 0.501 4.671 4.170 0.000 0.000 0.293 138 I C -0.852 175.307 176.117 0.071 0.000 0.987 138 I CA -0.763 60.550 61.300 0.022 0.000 1.185 138 I CB 0.636 38.689 38.000 0.087 0.000 1.341 138 I HN 0.405 nan 8.210 nan 0.000 0.455 139 M N 6.257 125.947 119.600 0.150 0.000 2.619 139 M HA 0.516 4.996 4.480 0.000 0.000 0.297 139 M C -0.581 175.783 176.300 0.106 0.000 1.229 139 M CA -0.651 54.735 55.300 0.144 0.000 0.860 139 M CB 1.819 34.556 32.600 0.227 0.000 1.741 139 M HN 0.584 nan 8.290 nan 0.000 0.462 140 A N 2.183 125.045 122.820 0.070 0.000 2.289 140 A HA 0.488 4.808 4.320 0.000 0.000 0.298 140 A C -0.054 177.566 177.584 0.059 0.000 1.208 140 A CA -0.553 51.517 52.037 0.055 0.000 0.845 140 A CB 0.306 19.325 19.000 0.032 0.000 1.125 140 A HN 0.707 nan 8.150 nan 0.000 0.517 141 K N 2.497 122.935 120.400 0.062 0.000 2.350 141 K HA 0.106 4.426 4.320 0.000 0.000 0.279 141 K C -0.703 175.908 176.600 0.019 0.000 1.027 141 K CA -0.308 56.003 56.287 0.041 0.000 0.969 141 K CB 0.528 33.059 32.500 0.052 0.000 0.954 141 K HN 0.613 nan 8.250 nan 0.000 0.474 142 N N 3.854 122.536 118.700 -0.030 0.000 2.558 142 N HA 0.115 4.855 4.740 0.000 0.000 0.233 142 N C -0.750 174.639 175.510 -0.201 0.000 1.038 142 N CA 0.014 53.011 53.050 -0.089 0.000 0.934 142 N CB 0.851 39.286 38.487 -0.088 0.000 1.175 142 N HN 0.471 nan 8.380 nan 0.000 0.512 143 E N 0.274 120.343 120.200 -0.219 0.000 2.256 143 E HA 0.454 4.804 4.350 0.000 0.000 0.267 143 E C -0.647 175.534 176.600 -0.698 0.000 0.892 143 E CA -0.931 55.211 56.400 -0.429 0.000 0.775 143 E CB 2.503 32.009 29.700 -0.323 0.000 1.207 143 E HN 0.045 nan 8.360 nan 0.000 0.420 144 V N 3.394 122.752 119.914 -0.927 0.000 2.439 144 V HA 0.444 4.564 4.120 0.000 0.000 0.282 144 V C -0.763 174.677 176.094 -1.090 0.000 1.039 144 V CA -0.211 61.562 62.300 -0.878 0.000 0.913 144 V CB 0.085 31.508 31.823 -0.667 0.000 0.983 144 V HN 0.506 nan 8.190 nan 0.000 0.460 145 F N 2.333 121.932 119.950 -0.586 0.000 2.675 145 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 145 F C 0.122 175.722 175.800 -0.333 0.000 1.106 145 F CA -0.772 56.955 58.000 -0.455 0.000 0.970 145 F CB 1.301 40.021 39.000 -0.466 0.000 1.385 145 F HN 0.505 nan 8.300 nan 0.000 0.489 146 C N 2.578 121.972 119.300 0.156 0.000 2.358 146 C HA 0.774 5.234 4.460 0.000 0.000 0.342 146 C C 0.021 175.236 174.990 0.375 0.000 1.234 146 C CA -0.756 58.397 59.018 0.225 0.000 1.969 146 C CB -0.001 27.825 27.740 0.143 0.000 2.346 146 C HN 0.710 nan 8.230 nan 0.000 0.525 147 V N 5.820 125.983 119.914 0.415 0.000 2.694 147 V HA 0.276 4.396 4.120 0.000 0.000 0.306 147 V C -0.067 176.117 176.094 0.149 0.000 1.054 147 V CA 0.337 62.803 62.300 0.277 0.000 1.161 147 V CB 0.031 31.929 31.823 0.126 0.000 0.916 147 V HN 0.971 nan 8.190 nan 0.000 0.490 155 K N 2.959 123.374 120.400 0.024 0.000 2.249 155 K HA 0.340 4.660 4.320 0.000 0.000 0.280 155 K C -2.260 174.358 176.600 0.030 0.000 1.033 155 K CA -1.720 54.535 56.287 -0.052 0.000 0.946 155 K CB 0.575 32.903 32.500 -0.286 0.000 1.005 155 K HN 0.162 nan 8.250 nan 0.000 0.469 156 P HA -0.011 nan 4.420 nan 0.000 0.272 156 P C -0.858 176.481 177.300 0.065 0.000 1.230 156 P CA -0.381 62.738 63.100 0.032 0.000 0.788 156 P CB 0.514 32.218 31.700 0.007 0.000 0.949 157 A N 2.912 125.779 122.820 0.079 0.000 2.540 157 A HA 0.035 4.355 4.320 0.000 0.000 0.239 157 A C 0.546 178.178 177.584 0.080 0.000 1.061 157 A CA 0.139 52.234 52.037 0.097 0.000 0.758 157 A CB -0.431 18.613 19.000 0.072 0.000 0.991 157 A HN 0.454 nan 8.150 nan 0.000 0.502 158 R N 0.608 121.173 120.500 0.109 0.000 2.641 158 R HA 0.318 4.658 4.340 0.000 0.000 0.269 158 R C -0.758 175.598 176.300 0.093 0.000 1.074 158 R CA -0.465 55.699 56.100 0.106 0.000 1.133 158 R CB 0.244 30.623 30.300 0.132 0.000 1.029 158 R HN 0.521 nan 8.270 nan 0.000 0.488 159 L N 2.860 124.142 121.223 0.099 0.000 2.322 159 L HA 0.448 4.788 4.340 0.000 0.000 0.279 159 L C -0.369 176.587 176.870 0.144 0.000 1.036 159 L CA -0.439 54.462 54.840 0.102 0.000 0.807 159 L CB 1.339 43.443 42.059 0.075 0.000 1.226 159 L HN 0.491 nan 8.230 nan 0.000 0.433 160 I N 2.889 123.559 120.570 0.168 0.000 2.465 160 I HA 0.629 4.799 4.170 0.000 0.000 0.291 160 I C -1.075 175.219 176.117 0.296 0.000 1.014 160 I CA -0.321 61.114 61.300 0.225 0.000 1.093 160 I CB 1.823 39.941 38.000 0.198 0.000 1.267 160 I HN 0.216 nan 8.210 nan 0.000 0.431 161 V N 8.584 128.677 119.914 0.300 0.000 2.483 161 V HA 0.597 4.717 4.120 0.000 0.000 0.297 161 V C -0.902 175.375 176.094 0.305 0.000 1.027 161 V CA -0.497 61.938 62.300 0.225 0.000 0.855 161 V CB 1.172 33.097 31.823 0.171 0.000 0.995 161 V HN 0.595 nan 8.190 nan 0.000 0.424 162 F N 4.874 124.871 119.950 0.078 0.000 2.619 162 F HA 0.956 5.483 4.527 -0.000 0.000 0.308 162 F C -3.124 172.719 175.800 0.071 0.000 1.097 162 F CA -2.667 55.380 58.000 0.079 0.000 0.953 162 F CB 1.754 40.795 39.000 0.069 0.000 1.287 162 F HN 0.302 nan 8.300 nan 0.000 0.446 163 P HA 0.211 nan 4.420 nan 0.000 0.281 163 P C -1.027 176.380 177.300 0.178 0.000 1.281 163 P CA -0.202 62.947 63.100 0.082 0.000 0.811 163 P CB 1.182 32.945 31.700 0.104 0.000 1.154 164 D N -0.786 119.707 120.400 0.156 0.000 2.419 164 D HA -0.074 4.566 4.640 0.000 0.000 0.236 164 D C 1.358 177.796 176.300 0.230 0.000 1.165 164 D CA -0.179 53.948 54.000 0.212 0.000 0.882 164 D CB 0.277 41.264 40.800 0.311 0.000 1.201 164 D HN 0.131 nan 8.370 nan 0.000 0.443 165 L N 3.386 124.728 121.223 0.198 0.000 2.043 165 L HA -0.042 4.298 4.340 0.000 0.000 0.212 165 L C 2.024 179.041 176.870 0.245 0.000 1.075 165 L CA 2.609 57.556 54.840 0.178 0.000 0.752 165 L CB -1.034 41.083 42.059 0.098 0.000 0.891 165 L HN 0.645 nan 8.230 nan 0.000 0.432 166 G N -1.172 107.840 108.800 0.352 0.000 2.446 166 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 166 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 166 G C 1.527 176.541 174.900 0.190 0.000 1.168 166 G CA 1.099 46.423 45.100 0.373 0.000 0.771 166 G HN 0.355 nan 8.290 nan 0.000 0.551 167 V N 0.845 120.864 119.914 0.175 0.000 2.343 167 V HA -0.184 3.936 4.120 0.000 0.000 0.247 167 V C 2.943 179.121 176.094 0.140 0.000 1.051 167 V CA 1.993 64.368 62.300 0.125 0.000 1.036 167 V CB -0.473 31.414 31.823 0.107 0.000 0.654 167 V HN 0.343 nan 8.190 nan 0.000 0.451 168 R N -0.310 120.284 120.500 0.156 0.000 2.081 168 R HA -0.114 4.226 4.340 0.000 0.000 0.235 168 R C 2.238 178.607 176.300 0.114 0.000 1.131 168 R CA 1.445 57.632 56.100 0.145 0.000 0.960 168 R CB -0.654 29.728 30.300 0.137 0.000 0.856 168 R HN 0.425 nan 8.270 nan 0.000 0.436 169 V N 0.606 120.579 119.914 0.098 0.000 2.407 169 V HA -0.293 3.827 4.120 0.000 0.000 0.248 169 V C 2.511 178.638 176.094 0.055 0.000 1.055 169 V CA 1.553 63.880 62.300 0.045 0.000 1.049 169 V CB -0.483 31.354 31.823 0.024 0.000 0.662 169 V HN 0.450 nan 8.190 nan 0.000 0.455 170 C N -0.208 119.168 119.300 0.127 0.000 2.425 170 C HA -0.136 4.324 4.460 0.000 0.000 0.277 170 C C 2.661 177.829 174.990 0.298 0.000 1.280 170 C CA 0.824 60.004 59.018 0.271 0.000 1.744 170 C CB -0.973 26.974 27.740 0.345 0.000 1.989 170 C HN 0.619 nan 8.230 nan 0.000 0.491 171 E N 0.957 121.282 120.200 0.209 0.000 2.070 171 E HA -0.250 4.100 4.350 0.000 0.000 0.197 171 E C 2.145 178.866 176.600 0.201 0.000 1.004 171 E CA 1.360 57.891 56.400 0.218 0.000 0.805 171 E CB -0.183 29.654 29.700 0.227 0.000 0.744 171 E HN 0.634 nan 8.360 nan 0.000 0.451 172 K N 0.338 120.828 120.400 0.149 0.000 2.044 172 K HA -0.168 4.152 4.320 0.000 0.000 0.210 172 K C 2.225 178.889 176.600 0.107 0.000 1.049 172 K CA 1.644 58.006 56.287 0.125 0.000 0.927 172 K CB -0.174 32.325 32.500 -0.002 0.000 0.713 172 K HN 0.124 nan 8.250 nan 0.000 0.443 173 M N 0.261 119.885 119.600 0.039 0.000 2.065 173 M HA -0.211 4.269 4.480 0.000 0.000 0.259 173 M C 2.482 178.835 176.300 0.087 0.000 1.069 173 M CA 1.904 57.162 55.300 -0.070 0.000 1.110 173 M CB -0.428 31.930 32.600 -0.403 0.000 1.328 173 M HN 0.269 nan 8.290 nan 0.000 0.405 174 A N -0.538 122.461 122.820 0.299 0.000 1.929 174 A HA -0.012 4.308 4.320 0.000 0.000 0.216 174 A C 1.884 179.564 177.584 0.160 0.000 1.176 174 A CA 1.355 53.591 52.037 0.332 0.000 0.628 174 A CB -0.265 18.942 19.000 0.344 0.000 0.816 174 A HN 0.513 nan 8.150 nan 0.000 0.444 175 L N -3.470 117.833 121.223 0.134 0.000 2.993 175 L HA 0.187 4.528 4.340 0.000 0.000 0.264 175 L C 1.835 178.733 176.870 0.047 0.000 1.154 175 L CA 0.025 54.882 54.840 0.028 0.000 0.972 175 L CB 0.076 42.119 42.059 -0.027 0.000 1.373 175 L HN 0.444 nan 8.230 nan 0.000 0.564 176 Y N 1.564 121.880 120.300 0.027 0.000 2.114 176 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 176 Y C 2.214 178.150 175.900 0.059 0.000 1.165 176 Y CA 2.411 60.546 58.100 0.059 0.000 1.148 176 Y CB 0.063 38.551 38.460 0.047 0.000 0.972 176 Y HN 0.241 nan 8.280 nan 0.000 0.504 177 D N -0.742 119.689 120.400 0.051 0.000 2.117 177 D HA -0.165 4.475 4.640 0.000 0.000 0.198 177 D C 2.218 178.457 176.300 -0.102 0.000 0.982 177 D CA 1.445 55.423 54.000 -0.037 0.000 0.828 177 D CB -0.255 40.576 40.800 0.052 0.000 0.967 177 D HN 0.262 nan 8.370 nan 0.000 0.464 178 V N 0.534 120.392 119.914 -0.093 0.000 2.233 178 V HA -0.252 3.868 4.120 0.000 0.000 0.247 178 V C 2.706 178.692 176.094 -0.180 0.000 1.050 178 V CA 1.970 64.191 62.300 -0.132 0.000 1.010 178 V CB -0.785 30.921 31.823 -0.196 0.000 0.637 178 V HN 0.359 nan 8.190 nan 0.000 0.444 179 V N -2.468 117.315 119.914 -0.218 0.000 2.970 179 V HA -0.078 4.042 4.120 0.000 0.000 0.260 179 V C 2.037 177.973 176.094 -0.264 0.000 1.100 179 V CA 2.018 64.183 62.300 -0.225 0.000 1.122 179 V CB -0.338 31.369 31.823 -0.193 0.000 0.721 179 V HN 0.463 nan 8.190 nan 0.000 0.483 180 S N 0.265 115.803 115.700 -0.271 0.000 2.446 180 S HA 0.002 4.472 4.470 0.000 0.000 0.225 180 S C 1.825 176.329 174.600 -0.160 0.000 1.016 180 S CA 1.485 59.548 58.200 -0.229 0.000 0.943 180 S CB 0.036 63.038 63.200 -0.329 0.000 0.786 180 S HN 0.777 nan 8.310 nan 0.000 0.508 181 T N 1.237 115.691 114.554 -0.166 0.000 3.019 181 T HA 0.292 4.642 4.350 0.000 0.000 0.247 181 T C 1.618 176.217 174.700 -0.168 0.000 0.992 181 T CA -0.194 61.827 62.100 -0.133 0.000 1.036 181 T CB -0.143 68.672 68.868 -0.087 0.000 1.063 181 T HN 0.181 nan 8.240 nan 0.000 0.476 182 L N 2.079 123.200 121.223 -0.169 0.000 2.046 182 L HA 0.000 4.340 4.340 0.000 0.000 0.208 182 L C -1.050 175.657 176.870 -0.272 0.000 1.077 182 L CA 1.521 56.267 54.840 -0.158 0.000 0.747 182 L CB -0.858 41.160 42.059 -0.067 0.000 0.896 182 L HN 0.122 nan 8.230 nan 0.000 0.432 183 P HA -0.241 nan 4.420 nan 0.000 0.215 183 P C 1.375 178.236 177.300 -0.731 0.000 1.157 183 P CA 1.399 64.052 63.100 -0.746 0.000 0.874 183 P CB -0.176 30.677 31.700 -1.412 0.000 0.790 184 Q N -0.054 119.376 119.800 -0.617 0.000 2.167 184 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 184 Q C 1.958 177.830 176.000 -0.213 0.000 0.970 184 Q CA 1.361 56.985 55.803 -0.299 0.000 0.855 184 Q CB -0.637 28.022 28.738 -0.130 0.000 0.911 184 Q HN 0.073 nan 8.270 nan 0.000 0.438 185 V N 0.124 119.919 119.914 -0.199 0.000 2.358 185 V HA -0.212 3.908 4.120 0.000 0.000 0.246 185 V C 2.494 178.499 176.094 -0.149 0.000 1.047 185 V CA 1.453 63.670 62.300 -0.138 0.000 1.035 185 V CB -0.460 31.300 31.823 -0.106 0.000 0.658 185 V HN 0.138 nan 8.190 nan 0.000 0.452 186 V N -0.810 118.983 119.914 -0.203 0.000 2.453 186 V HA -0.175 3.945 4.120 0.000 0.000 0.247 186 V C 2.046 177.961 176.094 -0.298 0.000 1.048 186 V CA 2.112 64.285 62.300 -0.211 0.000 1.049 186 V CB -0.362 31.329 31.823 -0.221 0.000 0.672 186 V HN 0.474 nan 8.190 nan 0.000 0.457 187 M N -1.477 117.883 119.600 -0.401 0.000 2.367 187 M HA 0.357 4.837 4.480 0.000 0.000 0.256 187 M C 1.457 177.620 176.300 -0.227 0.000 1.091 187 M CA 0.752 55.726 55.300 -0.543 0.000 1.049 187 M CB 0.533 32.691 32.600 -0.738 0.000 1.406 187 M HN 0.453 nan 8.290 nan 0.000 0.498 188 G N 1.675 110.380 108.800 -0.158 0.000 2.611 188 G HA2 -0.399 3.561 3.960 0.000 0.000 0.301 188 G HA3 -0.399 3.561 3.960 0.000 0.000 0.301 188 G C 0.836 175.681 174.900 -0.091 0.000 1.233 188 G CA 0.882 45.931 45.100 -0.084 0.000 0.993 188 G HN 0.524 nan 8.290 nan 0.000 0.553 189 S N -0.620 115.045 115.700 -0.059 0.000 2.469 189 S HA 0.044 4.514 4.470 0.000 0.000 0.238 189 S C 2.219 176.658 174.600 -0.269 0.000 0.998 189 S CA 2.008 60.112 58.200 -0.159 0.000 0.957 189 S CB -0.151 63.013 63.200 -0.060 0.000 0.764 189 S HN 1.035 nan 8.310 nan 0.000 0.514 190 S N 0.212 115.878 115.700 -0.056 0.000 2.481 190 S HA 0.096 4.566 4.470 0.000 0.000 0.231 190 S C 0.277 174.867 174.600 -0.015 0.000 0.996 190 S CA -0.011 58.216 58.200 0.044 0.000 0.942 190 S CB -0.433 62.907 63.200 0.233 0.000 0.768 190 S HN 0.698 nan 8.310 nan 0.000 0.520 191 Y N 3.124 123.271 120.300 -0.255 0.000 2.584 191 Y HA 0.425 4.975 4.550 0.000 0.000 0.351 191 Y C 1.272 176.936 175.900 -0.393 0.000 1.030 191 Y CA -1.405 56.514 58.100 -0.302 0.000 1.332 191 Y CB -0.069 38.213 38.460 -0.296 0.000 1.148 191 Y HN 0.060 nan 8.280 nan 0.000 0.528 192 G N 4.411 112.780 108.800 -0.718 0.000 2.443 192 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 192 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 192 G C 1.055 175.451 174.900 -0.841 0.000 1.131 192 G CA 0.238 44.953 45.100 -0.640 0.000 0.775 192 G HN 0.632 nan 8.290 nan 0.000 0.547 193 F N 1.259 120.487 119.950 -1.204 0.000 2.748 193 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 193 F C 2.800 178.329 175.800 -0.452 0.000 1.154 193 F CA 0.744 58.138 58.000 -1.011 0.000 1.446 193 F CB -0.093 38.284 39.000 -1.038 0.000 1.112 193 F HN 0.369 nan 8.300 nan 0.000 0.584 194 Q N -0.653 118.871 119.800 -0.461 0.000 2.472 194 Q HA -0.097 4.243 4.340 0.000 0.000 0.208 194 Q C -0.655 175.229 176.000 -0.193 0.000 0.958 194 Q CA 0.792 56.443 55.803 -0.253 0.000 0.932 194 Q CB -0.308 28.198 28.738 -0.386 0.000 1.007 194 Q HN 0.280 nan 8.270 nan 0.000 0.508 195 Y N 1.691 122.025 120.300 0.056 0.000 2.360 195 Y HA 0.306 4.856 4.550 -0.000 0.000 0.337 195 Y C 0.552 176.369 175.900 -0.139 0.000 1.039 195 Y CA -1.472 56.608 58.100 -0.033 0.000 1.109 195 Y CB 1.541 39.940 38.460 -0.101 0.000 1.201 195 Y HN 0.106 nan 8.280 nan 0.000 0.458 196 S N 2.862 118.330 115.700 -0.386 0.000 2.596 196 S HA 0.176 4.646 4.470 0.000 0.000 0.260 196 S C -1.937 172.362 174.600 -0.503 0.000 1.336 196 S CA -0.918 56.577 58.200 -1.175 0.000 0.993 196 S CB 1.047 63.634 63.200 -1.023 0.000 0.923 196 S HN 0.442 nan 8.310 nan 0.000 0.567 197 P HA 0.002 nan 4.420 nan 0.000 0.216 197 P C 1.678 178.908 177.300 -0.117 0.000 1.153 197 P CA 1.745 64.734 63.100 -0.184 0.000 0.858 197 P CB -0.525 31.113 31.700 -0.103 0.000 0.789 198 G N -0.407 108.299 108.800 -0.156 0.000 2.408 198 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 198 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 198 G C 1.499 176.340 174.900 -0.099 0.000 1.150 198 G CA 0.477 45.531 45.100 -0.077 0.000 0.776 198 G HN 0.309 nan 8.290 nan 0.000 0.542 199 Q N -0.459 119.259 119.800 -0.136 0.000 2.167 199 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 199 Q C 2.560 178.383 176.000 -0.295 0.000 0.970 199 Q CA 0.792 56.517 55.803 -0.130 0.000 0.855 199 Q CB -0.117 28.624 28.738 0.006 0.000 0.911 199 Q HN 0.439 nan 8.270 nan 0.000 0.438 200 R N 0.490 120.856 120.500 -0.225 0.000 2.073 200 R HA -0.137 4.203 4.340 0.000 0.000 0.234 200 R C 2.092 178.291 176.300 -0.167 0.000 1.134 200 R CA 1.233 57.187 56.100 -0.243 0.000 0.952 200 R CB -0.159 30.108 30.300 -0.054 0.000 0.850 200 R HN 0.100 nan 8.270 nan 0.000 0.433 201 V N 1.489 121.332 119.914 -0.118 0.000 2.255 201 V HA -0.278 3.842 4.120 0.000 0.000 0.247 201 V C 2.393 178.401 176.094 -0.143 0.000 1.051 201 V CA 2.329 64.562 62.300 -0.111 0.000 1.018 201 V CB -0.678 31.118 31.823 -0.046 0.000 0.641 201 V HN 0.514 nan 8.190 nan 0.000 0.445 202 E N -0.424 119.708 120.200 -0.114 0.000 2.070 202 E HA -0.314 4.036 4.350 0.000 0.000 0.197 202 E C 2.126 178.659 176.600 -0.111 0.000 1.004 202 E CA 2.110 58.451 56.400 -0.099 0.000 0.805 202 E CB -0.275 29.386 29.700 -0.065 0.000 0.744 202 E HN 0.537 nan 8.360 nan 0.000 0.451 203 F N 1.080 120.839 119.950 -0.319 0.000 2.102 203 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 203 F C 1.988 177.660 175.800 -0.214 0.000 1.105 203 F CA 1.398 59.205 58.000 -0.322 0.000 1.239 203 F CB -0.283 38.356 39.000 -0.601 0.000 0.991 203 F HN 0.016 nan 8.300 nan 0.000 0.474 204 L N -0.854 120.206 121.223 -0.273 0.000 2.017 204 L HA -0.222 4.118 4.340 0.000 0.000 0.208 204 L C 2.386 179.084 176.870 -0.286 0.000 1.073 204 L CA 1.072 55.727 54.840 -0.308 0.000 0.745 204 L CB -0.856 41.079 42.059 -0.208 0.000 0.894 204 L HN -0.002 nan 8.230 nan 0.000 0.432 205 V N 0.032 119.768 119.914 -0.296 0.000 2.295 205 V HA -0.261 3.859 4.120 0.000 0.000 0.246 205 V C 2.243 178.227 176.094 -0.184 0.000 1.049 205 V CA 1.820 63.930 62.300 -0.316 0.000 1.024 205 V CB -0.660 30.867 31.823 -0.494 0.000 0.648 205 V HN 0.479 nan 8.190 nan 0.000 0.447 206 N N 0.137 118.721 118.700 -0.192 0.000 2.120 206 N HA -0.143 4.597 4.740 0.000 0.000 0.188 206 N C 1.917 177.321 175.510 -0.177 0.000 1.024 206 N CA 1.999 54.962 53.050 -0.147 0.000 0.852 206 N CB -0.717 37.703 38.487 -0.112 0.000 1.003 206 N HN 0.463 nan 8.380 nan 0.000 0.424 207 T N 0.733 115.091 114.554 -0.326 0.000 2.684 207 T HA -0.173 4.178 4.350 0.000 0.000 0.267 207 T C 1.511 176.127 174.700 -0.140 0.000 1.036 207 T CA 0.862 62.762 62.100 -0.333 0.000 1.148 207 T CB -0.334 68.173 68.868 -0.602 0.000 0.863 207 T HN 0.432 nan 8.240 nan 0.000 0.436 208 W N 2.191 123.323 121.300 -0.279 0.000 2.335 208 W HA -0.127 4.533 4.660 0.000 0.000 0.311 208 W C 1.929 178.359 176.519 -0.148 0.000 1.213 208 W CA 1.302 58.527 57.345 -0.200 0.000 1.274 208 W CB -0.187 29.147 29.460 -0.209 0.000 1.148 208 W HN 0.273 nan 8.180 nan 0.000 0.498 209 K N 0.207 120.628 120.400 0.034 0.000 2.283 209 K HA -0.131 4.189 4.320 0.000 0.000 0.202 209 K C 2.069 178.617 176.600 -0.087 0.000 1.048 209 K CA 1.572 57.842 56.287 -0.027 0.000 0.948 209 K CB -0.328 32.171 32.500 -0.001 0.000 0.742 209 K HN 0.056 nan 8.250 nan 0.000 0.458 210 S N 0.585 116.221 115.700 -0.107 0.000 2.555 210 S HA 0.000 4.471 4.470 0.000 0.000 0.230 210 S C 0.426 174.951 174.600 -0.125 0.000 0.978 210 S CA 0.297 58.436 58.200 -0.101 0.000 0.934 210 S CB 0.032 63.174 63.200 -0.096 0.000 0.766 210 S HN -0.028 nan 8.310 nan 0.000 0.533 211 K N 1.620 121.907 120.400 -0.188 0.000 2.138 211 K HA 0.406 4.726 4.320 0.000 0.000 0.263 211 K C 0.443 176.929 176.600 -0.190 0.000 0.965 211 K CA -0.513 55.649 56.287 -0.208 0.000 0.868 211 K CB 1.403 33.717 32.500 -0.310 0.000 1.083 211 K HN 0.084 nan 8.250 nan 0.000 0.443 212 K N 1.277 121.594 120.400 -0.138 0.000 1.991 212 K HA -0.159 4.161 4.320 0.000 0.000 0.212 212 K C -0.038 176.484 176.600 -0.132 0.000 1.049 212 K CA 1.661 57.883 56.287 -0.109 0.000 0.932 212 K CB -0.059 32.394 32.500 -0.077 0.000 0.717 212 K HN 0.497 nan 8.250 nan 0.000 0.441 213 N N 1.067 119.679 118.700 -0.146 0.000 2.682 213 N HA 0.189 4.929 4.740 0.000 0.000 0.252 213 N C -2.855 172.520 175.510 -0.224 0.000 1.081 213 N CA -1.412 51.548 53.050 -0.149 0.000 0.844 213 N CB 1.505 39.941 38.487 -0.085 0.000 1.167 213 N HN 0.005 nan 8.380 nan 0.000 0.523 214 P HA 0.082 nan 4.420 nan 0.000 0.271 214 P C -0.724 176.244 177.300 -0.555 0.000 1.216 214 P CA -0.203 62.417 63.100 -0.801 0.000 0.771 214 P CB 0.989 31.556 31.700 -1.888 0.000 0.864 215 M N 2.547 121.919 119.600 -0.380 0.000 2.457 215 M HA 0.658 5.138 4.480 0.000 0.000 0.300 215 M C -0.976 175.288 176.300 -0.060 0.000 1.141 215 M CA -0.353 54.834 55.300 -0.188 0.000 0.901 215 M CB 2.521 35.081 32.600 -0.065 0.000 1.687 215 M HN 0.556 nan 8.290 nan 0.000 0.449 216 G N 3.570 112.430 108.800 0.101 0.000 2.619 216 G HA2 0.838 4.798 3.960 0.000 0.000 0.296 216 G HA3 0.838 4.798 3.960 0.000 0.000 0.296 216 G C -2.015 172.968 174.900 0.138 0.000 1.334 216 G CA -0.611 44.569 45.100 0.133 0.000 0.934 216 G HN 0.780 nan 8.290 nan 0.000 0.476 217 F N -0.347 119.564 119.950 -0.066 0.000 2.628 217 F HA 0.749 5.276 4.527 -0.000 0.000 0.309 217 F C -0.164 175.616 175.800 -0.033 0.000 1.108 217 F CA -1.461 56.497 58.000 -0.070 0.000 0.971 217 F CB 1.271 40.211 39.000 -0.099 0.000 1.279 217 F HN 0.622 nan 8.300 nan 0.000 0.441 218 S N 1.600 117.367 115.700 0.112 0.000 2.586 218 S HA 0.576 5.046 4.470 0.000 0.000 0.274 218 S C -1.396 173.384 174.600 0.299 0.000 1.281 218 S CA -0.513 57.743 58.200 0.093 0.000 1.035 218 S CB 1.406 64.639 63.200 0.055 0.000 0.962 218 S HN 0.847 nan 8.310 nan 0.000 0.512 219 Y N 1.347 121.745 120.300 0.163 0.000 2.338 219 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 219 Y C -0.948 175.070 175.900 0.196 0.000 0.965 219 Y CA -0.866 57.394 58.100 0.267 0.000 1.208 219 Y CB 1.316 40.034 38.460 0.429 0.000 1.132 219 Y HN 0.866 nan 8.280 nan 0.000 0.469 220 D N 4.508 124.768 120.400 -0.234 0.000 2.396 220 D HA 0.201 4.841 4.640 0.000 0.000 0.225 220 D C -0.637 175.532 176.300 -0.218 0.000 1.121 220 D CA -0.065 53.859 54.000 -0.125 0.000 0.853 220 D CB 0.899 41.652 40.800 -0.079 0.000 1.043 220 D HN 0.454 nan 8.370 nan 0.000 0.500 221 T N 3.736 118.340 114.554 0.084 0.000 2.870 221 T HA 0.074 4.424 4.350 0.000 0.000 0.300 221 T C 0.496 175.297 174.700 0.168 0.000 0.989 221 T CA -0.382 61.855 62.100 0.229 0.000 1.139 221 T CB 0.576 69.799 68.868 0.593 0.000 0.920 221 T HN 0.341 nan 8.240 nan 0.000 0.537 222 R N 2.383 122.942 120.500 0.098 0.000 2.421 222 R HA 0.128 4.468 4.340 0.000 0.000 0.305 222 R C -0.216 176.193 176.300 0.183 0.000 1.039 222 R CA -0.343 55.807 56.100 0.084 0.000 1.003 222 R CB -0.616 29.675 30.300 -0.016 0.000 0.959 222 R HN 0.920 nan 8.270 nan 0.000 0.427 223 C N 5.640 125.076 119.300 0.227 0.000 3.514 223 C HA -0.166 4.294 4.460 0.000 0.000 0.286 223 C C 1.297 176.498 174.990 0.351 0.000 1.302 223 C CA 0.204 59.407 59.018 0.308 0.000 2.239 223 C CB -3.050 24.930 27.740 0.399 0.000 1.429 223 C HN 1.040 nan 8.230 nan 0.000 0.565 224 F N 1.833 121.903 119.950 0.199 0.000 2.063 224 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 224 F C 1.981 177.891 175.800 0.182 0.000 1.109 224 F CA 2.437 60.553 58.000 0.193 0.000 1.212 224 F CB -0.013 39.090 39.000 0.172 0.000 0.973 224 F HN 0.465 nan 8.300 nan 0.000 0.480 225 D N -0.342 120.291 120.400 0.389 0.000 2.133 225 D HA -0.182 4.458 4.640 0.000 0.000 0.195 225 D C 2.461 178.815 176.300 0.091 0.000 0.997 225 D CA 1.708 55.858 54.000 0.250 0.000 0.840 225 D CB -0.563 40.393 40.800 0.260 0.000 0.947 225 D HN 0.247 nan 8.370 nan 0.000 0.452 226 S N -0.590 115.181 115.700 0.118 0.000 2.423 226 S HA -0.117 4.353 4.470 0.000 0.000 0.231 226 S C 2.039 176.586 174.600 -0.088 0.000 1.014 226 S CA 1.483 59.655 58.200 -0.047 0.000 0.965 226 S CB -0.284 62.886 63.200 -0.050 0.000 0.785 226 S HN 0.551 nan 8.310 nan 0.000 0.495 227 T N -0.312 114.272 114.554 0.049 0.000 3.085 227 T HA 0.114 4.464 4.350 0.000 0.000 0.263 227 T C 0.607 175.226 174.700 -0.135 0.000 1.127 227 T CA 0.044 62.161 62.100 0.029 0.000 1.103 227 T CB -0.449 68.404 68.868 -0.025 0.000 0.921 227 T HN 0.040 nan 8.240 nan 0.000 0.510 228 V N 4.049 123.845 119.914 -0.198 0.000 2.479 228 V HA 0.305 4.425 4.120 0.000 0.000 0.281 228 V C 1.142 177.177 176.094 -0.097 0.000 1.031 228 V CA -0.216 61.991 62.300 -0.154 0.000 1.038 228 V CB -0.032 31.738 31.823 -0.088 0.000 0.981 228 V HN 0.713 nan 8.190 nan 0.000 0.478 229 T N 0.702 115.214 114.554 -0.069 0.000 2.912 229 T HA 0.322 4.672 4.350 0.000 0.000 0.280 229 T C 1.067 175.746 174.700 -0.036 0.000 0.989 229 T CA -0.187 61.878 62.100 -0.057 0.000 0.995 229 T CB 1.559 70.400 68.868 -0.044 0.000 1.077 229 T HN 0.709 nan 8.240 nan 0.000 0.531 230 E N 0.855 121.036 120.200 -0.032 0.000 2.070 230 E HA -0.344 4.006 4.350 0.000 0.000 0.197 230 E C 1.940 178.539 176.600 -0.001 0.000 1.004 230 E CA 2.032 58.426 56.400 -0.010 0.000 0.805 230 E CB -0.337 29.357 29.700 -0.010 0.000 0.744 230 E HN 0.789 nan 8.360 nan 0.000 0.451 231 N N 0.608 119.303 118.700 -0.009 0.000 2.037 231 N HA -0.232 4.508 4.740 0.000 0.000 0.196 231 N C 1.481 177.002 175.510 0.019 0.000 1.034 231 N CA 2.321 55.371 53.050 0.000 0.000 0.861 231 N CB -0.247 38.229 38.487 -0.018 0.000 1.039 231 N HN 0.197 nan 8.380 nan 0.000 0.427 232 D N -0.127 120.282 120.400 0.016 0.000 2.123 232 D HA -0.130 4.510 4.640 0.000 0.000 0.196 232 D C 1.965 178.275 176.300 0.016 0.000 0.992 232 D CA 1.135 55.156 54.000 0.034 0.000 0.833 232 D CB -0.281 40.530 40.800 0.019 0.000 0.954 232 D HN 0.488 nan 8.370 nan 0.000 0.455 233 I N 0.407 120.987 120.570 0.016 0.000 2.439 233 I HA -0.144 4.026 4.170 0.000 0.000 0.251 233 I C 2.429 178.558 176.117 0.020 0.000 1.139 233 I CA 0.701 62.017 61.300 0.027 0.000 1.438 233 I CB -0.045 37.992 38.000 0.062 0.000 1.085 233 I HN -0.118 nan 8.210 nan 0.000 0.427 234 R N 0.131 120.641 120.500 0.017 0.000 2.090 234 R HA -0.062 4.278 4.340 0.000 0.000 0.228 234 R C 2.352 178.638 176.300 -0.022 0.000 1.110 234 R CA 0.974 57.080 56.100 0.009 0.000 0.973 234 R CB -0.398 29.911 30.300 0.014 0.000 0.869 234 R HN 0.190 nan 8.270 nan 0.000 0.440 235 V N 1.506 121.408 119.914 -0.020 0.000 2.343 235 V HA -0.265 3.855 4.120 0.000 0.000 0.247 235 V C 2.399 178.412 176.094 -0.135 0.000 1.051 235 V CA 1.955 64.230 62.300 -0.041 0.000 1.036 235 V CB -0.494 31.340 31.823 0.017 0.000 0.654 235 V HN 0.407 nan 8.190 nan 0.000 0.451 236 E N 0.110 120.206 120.200 -0.174 0.000 2.049 236 E HA -0.321 4.029 4.350 0.000 0.000 0.198 236 E C 2.309 178.510 176.600 -0.665 0.000 1.007 236 E CA 1.925 58.090 56.400 -0.390 0.000 0.809 236 E CB -0.222 29.315 29.700 -0.271 0.000 0.749 236 E HN 0.684 nan 8.360 nan 0.000 0.450 237 E N 0.151 120.158 120.200 -0.321 0.000 2.085 237 E HA -0.195 4.155 4.350 0.000 0.000 0.194 237 E C 2.155 178.695 176.600 -0.100 0.000 0.994 237 E CA 1.578 57.901 56.400 -0.128 0.000 0.801 237 E CB -0.106 29.637 29.700 0.072 0.000 0.743 237 E HN 0.344 nan 8.360 nan 0.000 0.453 238 S N 0.243 115.882 115.700 -0.101 0.000 2.399 238 S HA -0.140 4.330 4.470 0.000 0.000 0.231 238 S C 2.052 176.606 174.600 -0.077 0.000 1.022 238 S CA 0.938 59.103 58.200 -0.058 0.000 0.983 238 S CB -0.512 62.660 63.200 -0.046 0.000 0.803 238 S HN 0.288 nan 8.310 nan 0.000 0.480 239 I N 0.147 120.615 120.570 -0.169 0.000 2.202 239 I HA -0.131 4.039 4.170 0.000 0.000 0.242 239 I C 2.350 178.443 176.117 -0.040 0.000 1.091 239 I CA 1.319 62.530 61.300 -0.148 0.000 1.368 239 I CB -0.554 37.313 38.000 -0.223 0.000 1.058 239 I HN 0.204 nan 8.210 nan 0.000 0.410 240 Y N 1.166 121.461 120.300 -0.010 0.000 2.151 240 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 240 Y C 2.661 178.564 175.900 0.004 0.000 1.166 240 Y CA 0.815 58.913 58.100 -0.002 0.000 1.163 240 Y CB -1.081 37.391 38.460 0.021 0.000 0.974 240 Y HN 0.262 nan 8.280 nan 0.000 0.511 241 Q N -1.295 118.598 119.800 0.154 0.000 2.436 241 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 241 Q C 2.319 178.351 176.000 0.054 0.000 0.965 241 Q CA 0.911 56.769 55.803 0.091 0.000 0.910 241 Q CB -0.774 28.002 28.738 0.065 0.000 0.980 241 Q HN 0.525 nan 8.270 nan 0.000 0.491 242 C N 0.259 119.583 119.300 0.040 0.000 2.432 242 C HA -0.043 4.417 4.460 0.000 0.000 0.280 242 C C 1.617 176.623 174.990 0.026 0.000 1.353 242 C CA -0.691 58.340 59.018 0.021 0.000 1.766 242 C CB -0.731 27.011 27.740 0.003 0.000 1.924 242 C HN 0.412 nan 8.230 nan 0.000 0.509 243 C N 2.015 121.341 119.300 0.042 0.000 2.703 243 C HA 0.088 4.548 4.460 0.000 0.000 0.411 243 C C 0.607 175.615 174.990 0.030 0.000 1.290 243 C CA -0.155 58.883 59.018 0.034 0.000 2.054 243 C CB -0.330 27.437 27.740 0.045 0.000 2.732 243 C HN 0.502 nan 8.230 nan 0.000 0.650 244 D N 1.968 122.380 120.400 0.021 0.000 2.344 244 D HA 0.426 5.066 4.640 0.000 0.000 0.253 244 D C -0.601 175.716 176.300 0.027 0.000 1.255 244 D CA 0.412 54.424 54.000 0.021 0.000 0.894 244 D CB 0.001 40.810 40.800 0.014 0.000 1.067 244 D HN 0.383 nan 8.370 nan 0.000 0.492 245 L N 2.053 123.296 121.223 0.034 0.000 2.371 245 L HA 0.633 4.973 4.340 0.000 0.000 0.262 245 L C 0.346 177.244 176.870 0.046 0.000 1.006 245 L CA -1.445 53.421 54.840 0.044 0.000 0.818 245 L CB 1.850 43.941 42.059 0.054 0.000 1.354 245 L HN 0.309 nan 8.230 nan 0.000 0.415 246 A N 1.938 124.792 122.820 0.056 0.000 2.483 246 A HA 0.328 4.648 4.320 0.000 0.000 0.238 246 A C -1.793 175.830 177.584 0.066 0.000 1.070 246 A CA -0.784 51.289 52.037 0.061 0.000 0.770 246 A CB -0.181 18.864 19.000 0.076 0.000 1.008 246 A HN 0.631 nan 8.150 nan 0.000 0.497 247 P HA -0.152 nan 4.420 nan 0.000 0.218 247 P C 1.141 178.474 177.300 0.055 0.000 1.148 247 P CA 1.407 64.534 63.100 0.046 0.000 0.822 247 P CB 0.205 31.927 31.700 0.036 0.000 0.784 248 E N -0.722 119.535 120.200 0.094 0.000 2.150 248 E HA -0.134 4.216 4.350 0.000 0.000 0.193 248 E C 2.005 178.699 176.600 0.157 0.000 0.985 248 E CA 0.966 57.450 56.400 0.139 0.000 0.814 248 E CB -0.338 29.523 29.700 0.268 0.000 0.752 248 E HN 0.125 nan 8.360 nan 0.000 0.466 249 A N 1.422 124.348 122.820 0.176 0.000 1.873 249 A HA -0.183 4.137 4.320 0.000 0.000 0.215 249 A C 2.040 179.672 177.584 0.079 0.000 1.186 249 A CA 1.143 53.282 52.037 0.170 0.000 0.616 249 A CB -0.371 18.715 19.000 0.144 0.000 0.823 249 A HN 0.109 nan 8.150 nan 0.000 0.442 250 R N -0.962 119.573 120.500 0.057 0.000 2.091 250 R HA -0.216 4.124 4.340 0.000 0.000 0.238 250 R C 2.476 178.777 176.300 0.002 0.000 1.136 250 R CA 1.803 57.926 56.100 0.038 0.000 0.959 250 R CB -0.325 29.995 30.300 0.033 0.000 0.856 250 R HN 0.669 nan 8.270 nan 0.000 0.437 251 Q N 0.740 120.521 119.800 -0.033 0.000 2.046 251 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 251 Q C 1.985 177.889 176.000 -0.161 0.000 0.975 251 Q CA 1.909 57.659 55.803 -0.088 0.000 0.836 251 Q CB -0.241 28.435 28.738 -0.103 0.000 0.896 251 Q HN 0.314 nan 8.270 nan 0.000 0.428 252 A N 0.292 122.966 122.820 -0.243 0.000 1.902 252 A HA -0.147 4.173 4.320 0.000 0.000 0.217 252 A C 2.147 179.632 177.584 -0.164 0.000 1.181 252 A CA 1.573 53.391 52.037 -0.365 0.000 0.623 252 A CB -0.790 17.826 19.000 -0.640 0.000 0.818 252 A HN 0.491 nan 8.150 nan 0.000 0.443 253 I N -0.563 119.981 120.570 -0.043 0.000 2.226 253 I HA -0.265 3.905 4.170 0.000 0.000 0.245 253 I C 2.541 178.688 176.117 0.049 0.000 1.100 253 I CA 1.865 63.197 61.300 0.052 0.000 1.374 253 I CB -0.232 37.835 38.000 0.111 0.000 1.057 253 I HN 0.386 nan 8.210 nan 0.000 0.413 254 K N 0.495 120.903 120.400 0.013 0.000 2.026 254 K HA -0.221 4.099 4.320 0.000 0.000 0.208 254 K C 2.371 178.946 176.600 -0.042 0.000 1.048 254 K CA 1.897 58.187 56.287 0.005 0.000 0.929 254 K CB -0.127 32.367 32.500 -0.010 0.000 0.713 254 K HN 0.142 nan 8.250 nan 0.000 0.439 255 S N 0.672 116.314 115.700 -0.096 0.000 2.348 255 S HA -0.091 4.379 4.470 0.000 0.000 0.221 255 S C 1.983 176.480 174.600 -0.172 0.000 1.033 255 S CA 1.132 59.252 58.200 -0.133 0.000 1.010 255 S CB -0.291 62.800 63.200 -0.181 0.000 0.891 255 S HN 0.363 nan 8.310 nan 0.000 0.442 256 L N 0.832 121.918 121.223 -0.230 0.000 2.079 256 L HA -0.127 4.213 4.340 0.000 0.000 0.210 256 L C 2.752 179.306 176.870 -0.527 0.000 1.081 256 L CA 1.618 56.192 54.840 -0.444 0.000 0.752 256 L CB -0.960 40.783 42.059 -0.526 0.000 0.896 256 L HN 0.364 nan 8.230 nan 0.000 0.433 257 T N -1.103 113.349 114.554 -0.170 0.000 2.701 257 T HA -0.141 4.209 4.350 0.000 0.000 0.263 257 T C 1.772 176.476 174.700 0.007 0.000 1.040 257 T CA 1.141 63.276 62.100 0.058 0.000 1.147 257 T CB -0.100 68.875 68.868 0.178 0.000 0.865 257 T HN 0.307 nan 8.240 nan 0.000 0.426 258 E N 1.118 121.303 120.200 -0.025 0.000 2.150 258 E HA -0.043 4.307 4.350 0.000 0.000 0.193 258 E C 2.309 178.889 176.600 -0.033 0.000 0.985 258 E CA 0.938 57.327 56.400 -0.018 0.000 0.814 258 E CB -0.108 29.577 29.700 -0.024 0.000 0.752 258 E HN 0.464 nan 8.360 nan 0.000 0.466 259 R N -0.638 119.813 120.500 -0.083 0.000 2.206 259 R HA 0.122 4.462 4.340 0.000 0.000 0.198 259 R C 1.836 178.078 176.300 -0.098 0.000 0.986 259 R CA 0.246 56.298 56.100 -0.081 0.000 1.029 259 R CB 0.296 30.536 30.300 -0.099 0.000 0.966 259 R HN 0.037 nan 8.270 nan 0.000 0.487 260 L N -2.126 119.001 121.223 -0.159 0.000 2.664 260 L HA 0.201 4.541 4.340 0.000 0.000 0.198 260 L C 1.265 178.142 176.870 0.011 0.000 1.057 260 L CA 0.779 55.534 54.840 -0.141 0.000 0.871 260 L CB -0.197 41.696 42.059 -0.276 0.000 1.364 260 L HN -0.127 nan 8.230 nan 0.000 0.483 261 Y N 0.436 120.749 120.300 0.022 0.000 2.200 261 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 261 Y C 2.539 178.446 175.900 0.011 0.000 1.137 261 Y CA 1.406 59.528 58.100 0.036 0.000 1.163 261 Y CB -0.855 37.649 38.460 0.073 0.000 0.988 261 Y HN 0.109 nan 8.280 nan 0.000 0.518 262 I N -0.880 119.782 120.570 0.154 0.000 2.361 262 I HA -0.057 4.113 4.170 0.000 0.000 0.251 262 I C 1.178 177.307 176.117 0.020 0.000 1.133 262 I CA 1.342 62.686 61.300 0.073 0.000 1.413 262 I CB -0.397 37.637 38.000 0.057 0.000 1.073 262 I HN 0.296 nan 8.210 nan 0.000 0.424 263 G N -1.009 107.785 108.800 -0.009 0.000 2.337 263 G HA2 0.470 4.430 3.960 0.000 0.000 0.298 263 G HA3 0.470 4.430 3.960 0.000 0.000 0.298 263 G C -0.973 173.784 174.900 -0.238 0.000 1.335 263 G CA -0.246 44.781 45.100 -0.122 0.000 0.875 263 G HN 0.415 nan 8.290 nan 0.000 0.579 264 G N -0.907 107.485 108.800 -0.681 0.000 2.316 264 G HA2 0.730 4.690 3.960 0.000 0.000 0.296 264 G HA3 0.730 4.690 3.960 0.000 0.000 0.296 264 G C -3.446 170.824 174.900 -1.050 0.000 1.399 264 G CA 0.100 44.738 45.100 -0.771 0.000 0.833 264 G HN 0.783 nan 8.290 nan 0.000 0.565 265 P HA 0.450 nan 4.420 nan 0.000 0.272 265 P C -0.603 176.606 177.300 -0.151 0.000 1.223 265 P CA -0.110 62.869 63.100 -0.202 0.000 0.784 265 P CB 1.137 32.849 31.700 0.020 0.000 0.923 266 L N 1.955 123.142 121.223 -0.060 0.000 2.333 266 L HA 0.441 4.781 4.340 0.000 0.000 0.280 266 L C 0.285 177.165 176.870 0.018 0.000 1.004 266 L CA -0.234 54.597 54.840 -0.015 0.000 0.820 266 L CB 1.855 43.950 42.059 0.059 0.000 1.247 266 L HN 0.262 nan 8.230 nan 0.000 0.416 267 T N 1.386 115.926 114.554 -0.023 0.000 2.807 267 T HA 0.325 4.675 4.350 0.000 0.000 0.279 267 T C -0.167 174.515 174.700 -0.030 0.000 0.993 267 T CA -0.840 61.246 62.100 -0.022 0.000 0.970 267 T CB 1.409 70.248 68.868 -0.048 0.000 0.950 267 T HN 0.633 nan 8.240 nan 0.000 0.441 268 N N 0.935 119.634 118.700 -0.003 0.000 2.347 268 N HA 0.081 4.821 4.740 0.000 0.000 0.253 268 N C 1.425 176.925 175.510 -0.015 0.000 1.274 268 N CA -0.243 52.806 53.050 -0.002 0.000 0.941 268 N CB 0.153 38.647 38.487 0.012 0.000 1.200 268 N HN 0.459 nan 8.380 nan 0.000 0.514 269 S N -1.116 114.584 115.700 0.001 0.000 2.469 269 S HA -0.111 4.359 4.470 0.000 0.000 0.238 269 S C 0.966 175.562 174.600 -0.007 0.000 0.998 269 S CA 0.713 58.916 58.200 0.004 0.000 0.957 269 S CB -0.416 62.800 63.200 0.027 0.000 0.764 269 S HN 0.639 nan 8.310 nan 0.000 0.514 270 K N 0.632 121.028 120.400 -0.006 0.000 2.404 270 K HA 0.265 4.585 4.320 0.000 0.000 0.194 270 K C 1.179 177.770 176.600 -0.015 0.000 1.023 270 K CA 0.393 56.675 56.287 -0.009 0.000 1.094 270 K CB 0.060 32.558 32.500 -0.002 0.000 0.841 270 K HN 0.545 nan 8.250 nan 0.000 0.523 271 G N 1.966 110.753 108.800 -0.021 0.000 2.157 271 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 271 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 271 G C -0.233 174.661 174.900 -0.011 0.000 0.979 271 G CA -0.069 45.015 45.100 -0.026 0.000 0.650 271 G HN 0.366 nan 8.290 nan 0.000 0.529 272 Q N 0.140 119.940 119.800 0.001 0.000 2.243 272 Q HA 0.313 4.653 4.340 0.000 0.000 0.252 272 Q C 0.405 176.422 176.000 0.028 0.000 0.909 272 Q CA -0.553 55.258 55.803 0.015 0.000 0.922 272 Q CB 1.020 29.769 28.738 0.019 0.000 1.215 272 Q HN 0.415 nan 8.270 nan 0.000 0.427 273 N N 1.682 120.406 118.700 0.039 0.000 2.438 273 N HA -0.030 4.710 4.740 0.000 0.000 0.267 273 N C -0.186 175.380 175.510 0.093 0.000 1.222 273 N CA -0.357 52.730 53.050 0.060 0.000 0.930 273 N CB 0.502 39.026 38.487 0.062 0.000 1.083 273 N HN 0.617 nan 8.380 nan 0.000 0.476 274 C N 2.937 122.312 119.300 0.126 0.000 2.735 274 C HA 0.392 4.852 4.460 0.000 0.000 0.271 274 C C 1.244 176.423 174.990 0.315 0.000 1.281 274 C CA 0.499 59.646 59.018 0.215 0.000 1.719 274 C CB -1.079 26.809 27.740 0.247 0.000 2.024 274 C HN 0.993 nan 8.230 nan 0.000 0.566 275 G N -1.130 107.786 108.800 0.194 0.000 2.292 275 G HA2 0.183 4.143 3.960 0.000 0.000 0.194 275 G HA3 0.183 4.143 3.960 0.000 0.000 0.194 275 G C -1.884 173.071 174.900 0.091 0.000 1.329 275 G CA -0.376 44.801 45.100 0.128 0.000 1.100 275 G HN 0.077 nan 8.290 nan 0.000 0.470 276 Y N 0.711 120.903 120.300 -0.179 0.000 2.513 276 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 276 Y C -0.094 175.682 175.900 -0.207 0.000 1.055 276 Y CA -0.800 57.212 58.100 -0.148 0.000 1.020 276 Y CB 1.971 40.356 38.460 -0.126 0.000 1.301 276 Y HN 0.717 nan 8.280 nan 0.000 0.453 277 R N 4.765 125.026 120.500 -0.399 0.000 2.393 277 R HA 0.551 4.891 4.340 0.000 0.000 0.310 277 R C -0.806 175.310 176.300 -0.306 0.000 0.968 277 R CA -0.606 55.264 56.100 -0.383 0.000 0.867 277 R CB 0.953 31.103 30.300 -0.250 0.000 1.124 277 R HN 0.917 nan 8.270 nan 0.000 0.450 278 R N 3.252 123.552 120.500 -0.332 0.000 2.700 278 R HA 0.214 4.554 4.340 0.000 0.000 0.399 278 R C -0.479 175.677 176.300 -0.239 0.000 1.115 278 R CA -0.319 55.674 56.100 -0.179 0.000 1.058 278 R CB 0.398 30.635 30.300 -0.105 0.000 1.389 278 R HN 0.774 nan 8.270 nan 0.000 0.582 279 C N -1.960 117.152 119.300 -0.313 0.000 3.321 279 C HA 0.610 5.070 4.460 0.000 0.000 0.363 279 C C -0.303 174.617 174.990 -0.117 0.000 1.705 279 C CA -1.525 57.349 59.018 -0.240 0.000 1.298 279 C CB 1.195 28.720 27.740 -0.359 0.000 2.086 279 C HN 0.345 nan 8.230 nan 0.000 0.438 280 R N 1.238 121.716 120.500 -0.037 0.000 2.484 280 R HA 0.479 4.819 4.340 0.000 0.000 0.293 280 R C 0.140 176.493 176.300 0.088 0.000 1.023 280 R CA 0.920 57.051 56.100 0.052 0.000 1.037 280 R CB -0.121 30.247 30.300 0.113 0.000 0.951 280 R HN 1.168 nan 8.270 nan 0.000 0.418 281 A N 3.672 126.558 122.820 0.109 0.000 2.409 281 A HA 0.201 4.521 4.320 0.000 0.000 0.262 281 A C 1.059 178.740 177.584 0.161 0.000 1.113 281 A CA 0.136 52.262 52.037 0.149 0.000 0.790 281 A CB 0.366 19.462 19.000 0.160 0.000 1.046 281 A HN 1.024 nan 8.150 nan 0.000 0.496 282 S N 2.151 117.962 115.700 0.184 0.000 2.453 282 S HA 0.036 4.506 4.470 0.000 0.000 0.231 282 S C 1.110 175.805 174.600 0.159 0.000 1.005 282 S CA 0.853 59.156 58.200 0.171 0.000 0.949 282 S CB 0.004 63.311 63.200 0.179 0.000 0.774 282 S HN 1.271 nan 8.310 nan 0.000 0.510 283 G N 1.866 110.783 108.800 0.194 0.000 4.433 283 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 283 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 283 G C -0.139 174.890 174.900 0.215 0.000 1.254 283 G CA -0.063 45.158 45.100 0.203 0.000 0.999 283 G HN 0.588 nan 8.290 nan 0.000 0.576 284 V N -2.528 117.492 119.914 0.177 0.000 3.113 284 V HA 0.605 4.725 4.120 0.000 0.000 0.316 284 V C 1.358 177.527 176.094 0.126 0.000 1.125 284 V CA -0.936 61.483 62.300 0.199 0.000 1.026 284 V CB 1.692 33.694 31.823 0.298 0.000 1.080 284 V HN 0.066 nan 8.190 nan 0.000 0.444 285 L N 2.213 123.525 121.223 0.148 0.000 2.083 285 L HA -0.038 4.302 4.340 0.000 0.000 0.209 285 L C 2.358 179.240 176.870 0.019 0.000 1.083 285 L CA 3.106 58.017 54.840 0.117 0.000 0.752 285 L CB -0.765 41.393 42.059 0.166 0.000 0.899 285 L HN 1.096 nan 8.230 nan 0.000 0.433 286 T N -5.604 108.881 114.554 -0.115 0.000 3.148 286 T HA -0.016 4.334 4.350 0.000 0.000 0.253 286 T C 1.571 176.209 174.700 -0.102 0.000 1.134 286 T CA 0.775 62.763 62.100 -0.187 0.000 1.051 286 T CB -0.784 67.814 68.868 -0.449 0.000 0.959 286 T HN 0.293 nan 8.240 nan 0.000 0.525 287 T N 1.990 116.515 114.554 -0.048 0.000 2.652 287 T HA -0.164 4.186 4.350 0.000 0.000 0.267 287 T C 2.207 176.930 174.700 0.038 0.000 1.039 287 T CA 1.785 63.896 62.100 0.019 0.000 1.153 287 T CB -0.716 68.188 68.868 0.060 0.000 0.863 287 T HN 0.539 nan 8.240 nan 0.000 0.428 288 S N -0.280 115.419 115.700 -0.002 0.000 2.356 288 S HA -0.161 4.309 4.470 0.000 0.000 0.223 288 S C 2.440 177.072 174.600 0.054 0.000 1.032 288 S CA 1.506 59.702 58.200 -0.006 0.000 1.005 288 S CB -0.916 62.171 63.200 -0.188 0.000 0.867 288 S HN 0.677 nan 8.310 nan 0.000 0.449 289 C N 1.165 120.468 119.300 0.005 0.000 2.446 289 C HA 0.168 4.628 4.460 0.000 0.000 0.277 289 C C 2.831 177.875 174.990 0.091 0.000 1.275 289 C CA 0.941 59.980 59.018 0.035 0.000 1.727 289 C CB -1.780 25.950 27.740 -0.016 0.000 2.010 289 C HN 0.703 nan 8.230 nan 0.000 0.486 290 G N 0.605 109.466 108.800 0.102 0.000 2.440 290 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 290 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 290 G C 1.523 176.511 174.900 0.148 0.000 1.154 290 G CA 1.117 46.279 45.100 0.104 0.000 0.767 290 G HN 0.579 nan 8.290 nan 0.000 0.552 291 N N 0.333 119.136 118.700 0.172 0.000 2.142 291 N HA -0.065 4.675 4.740 0.000 0.000 0.186 291 N C 2.453 178.039 175.510 0.127 0.000 1.023 291 N CA 1.566 54.757 53.050 0.233 0.000 0.852 291 N CB -0.713 37.842 38.487 0.113 0.000 0.998 291 N HN 0.254 nan 8.380 nan 0.000 0.424 292 T N 1.775 116.397 114.554 0.113 0.000 2.652 292 T HA -0.051 4.299 4.350 0.000 0.000 0.267 292 T C 2.136 176.919 174.700 0.137 0.000 1.039 292 T CA 0.828 63.003 62.100 0.124 0.000 1.153 292 T CB -0.434 68.568 68.868 0.223 0.000 0.863 292 T HN 0.122 nan 8.240 nan 0.000 0.428 293 L N 0.649 121.930 121.223 0.097 0.000 2.012 293 L HA -0.148 4.192 4.340 0.000 0.000 0.210 293 L C 2.986 179.943 176.870 0.144 0.000 1.073 293 L CA 1.392 56.276 54.840 0.073 0.000 0.748 293 L CB -1.126 40.928 42.059 -0.009 0.000 0.891 293 L HN 0.305 nan 8.230 nan 0.000 0.431 294 T N -1.375 113.283 114.554 0.173 0.000 2.746 294 T HA -0.240 4.110 4.350 0.000 0.000 0.267 294 T C 2.019 176.908 174.700 0.314 0.000 1.039 294 T CA 1.472 63.706 62.100 0.223 0.000 1.142 294 T CB -0.500 68.526 68.868 0.263 0.000 0.866 294 T HN 0.464 nan 8.240 nan 0.000 0.444 295 C N 0.629 120.169 119.300 0.400 0.000 2.432 295 C HA -0.097 4.363 4.460 0.000 0.000 0.277 295 C C 2.398 177.531 174.990 0.238 0.000 1.249 295 C CA 0.580 59.809 59.018 0.352 0.000 1.725 295 C CB -1.400 26.414 27.740 0.125 0.000 2.028 295 C HN 0.651 nan 8.230 nan 0.000 0.477 296 Y N 1.059 121.411 120.300 0.087 0.000 2.181 296 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 296 Y C 2.177 178.087 175.900 0.016 0.000 1.146 296 Y CA 2.133 60.263 58.100 0.049 0.000 1.164 296 Y CB -0.600 37.874 38.460 0.024 0.000 0.982 296 Y HN 0.351 nan 8.280 nan 0.000 0.515 297 L N 1.060 122.342 121.223 0.098 0.000 1.989 297 L HA -0.207 4.133 4.340 0.000 0.000 0.211 297 L C 2.145 178.907 176.870 -0.180 0.000 1.071 297 L CA 2.088 56.865 54.840 -0.104 0.000 0.749 297 L CB -0.871 41.105 42.059 -0.139 0.000 0.890 297 L HN 0.145 nan 8.230 nan 0.000 0.431 298 K N -0.445 119.922 120.400 -0.055 0.000 2.057 298 K HA -0.092 4.228 4.320 0.000 0.000 0.207 298 K C 2.092 178.692 176.600 -0.000 0.000 1.049 298 K CA 1.382 57.649 56.287 -0.034 0.000 0.931 298 K CB -0.442 32.138 32.500 0.133 0.000 0.714 298 K HN 0.515 nan 8.250 nan 0.000 0.440 299 A N 1.088 123.906 122.820 -0.004 0.000 1.898 299 A HA -0.135 4.185 4.320 0.000 0.000 0.216 299 A C 2.230 179.825 177.584 0.019 0.000 1.181 299 A CA 1.751 53.811 52.037 0.039 0.000 0.620 299 A CB -0.547 18.552 19.000 0.164 0.000 0.819 299 A HN 0.171 nan 8.150 nan 0.000 0.442 300 S N 0.114 115.706 115.700 -0.180 0.000 2.359 300 S HA -0.108 4.362 4.470 0.000 0.000 0.224 300 S C 2.300 176.834 174.600 -0.109 0.000 1.035 300 S CA 1.355 59.413 58.200 -0.236 0.000 1.018 300 S CB -0.515 62.383 63.200 -0.504 0.000 0.876 300 S HN 0.805 nan 8.310 nan 0.000 0.448 301 A N 1.416 124.182 122.820 -0.088 0.000 1.930 301 A HA 0.165 4.485 4.320 0.000 0.000 0.217 301 A C 2.336 179.983 177.584 0.105 0.000 1.175 301 A CA 1.615 53.667 52.037 0.025 0.000 0.627 301 A CB -0.985 18.022 19.000 0.012 0.000 0.815 301 A HN 0.518 nan 8.150 nan 0.000 0.443 302 A N -1.118 121.766 122.820 0.106 0.000 1.969 302 A HA -0.126 4.194 4.320 0.000 0.000 0.218 302 A C 2.241 179.851 177.584 0.044 0.000 1.169 302 A CA 1.527 53.499 52.037 -0.107 0.000 0.635 302 A CB -1.189 17.372 19.000 -0.732 0.000 0.810 302 A HN 0.584 nan 8.150 nan 0.000 0.445 303 C N -0.813 118.604 119.300 0.196 0.000 2.429 303 C HA -0.092 4.368 4.460 0.000 0.000 0.277 303 C C 2.887 177.892 174.990 0.025 0.000 1.262 303 C CA 1.128 60.283 59.018 0.228 0.000 1.733 303 C CB -1.269 26.564 27.740 0.155 0.000 2.010 303 C HN 0.606 nan 8.230 nan 0.000 0.483 304 R N 0.995 121.414 120.500 -0.135 0.000 2.075 304 R HA -0.065 4.275 4.340 0.000 0.000 0.232 304 R C 2.455 178.483 176.300 -0.453 0.000 1.126 304 R CA 1.504 57.376 56.100 -0.381 0.000 0.963 304 R CB -0.575 29.317 30.300 -0.680 0.000 0.858 304 R HN 0.527 nan 8.270 nan 0.000 0.435 305 A N 1.526 124.140 122.820 -0.343 0.000 1.883 305 A HA -0.158 4.162 4.320 0.000 0.000 0.217 305 A C 2.317 179.896 177.584 -0.008 0.000 1.186 305 A CA 1.911 53.911 52.037 -0.062 0.000 0.624 305 A CB -0.631 18.377 19.000 0.013 0.000 0.822 305 A HN 0.410 nan 8.150 nan 0.000 0.444 306 A N -1.369 121.463 122.820 0.020 0.000 2.167 306 A HA 0.166 4.486 4.320 0.000 0.000 0.214 306 A C 1.034 178.642 177.584 0.039 0.000 1.151 306 A CA 0.983 53.057 52.037 0.062 0.000 0.735 306 A CB -0.445 18.652 19.000 0.162 0.000 0.802 306 A HN 0.543 nan 8.150 nan 0.000 0.467 307 K N -0.815 119.592 120.400 0.011 0.000 3.096 307 K HA -0.158 4.162 4.320 0.000 0.000 0.266 307 K C -0.785 175.826 176.600 0.019 0.000 1.043 307 K CA 0.444 56.736 56.287 0.008 0.000 0.758 307 K CB -2.141 30.369 32.500 0.016 0.000 1.260 307 K HN 0.542 nan 8.250 nan 0.000 0.481 308 L N 1.551 122.794 121.223 0.034 0.000 2.416 308 L HA 0.050 4.390 4.340 0.000 0.000 0.272 308 L C 1.081 177.960 176.870 0.015 0.000 1.161 308 L CA -0.037 54.824 54.840 0.036 0.000 0.845 308 L CB 0.367 42.467 42.059 0.067 0.000 1.119 308 L HN 0.107 nan 8.230 nan 0.000 0.464 309 Q N 2.526 122.330 119.800 0.005 0.000 2.274 309 Q HA 0.073 4.413 4.340 0.000 0.000 0.256 309 Q C -0.283 175.706 176.000 -0.019 0.000 0.927 309 Q CA -0.281 55.518 55.803 -0.007 0.000 0.939 309 Q CB 1.164 29.895 28.738 -0.011 0.000 1.201 309 Q HN 0.504 nan 8.270 nan 0.000 0.426 310 D N 1.146 121.536 120.400 -0.017 0.000 2.697 310 D HA -0.181 4.459 4.640 0.000 0.000 0.238 310 D C -1.031 175.251 176.300 -0.031 0.000 1.152 310 D CA 0.215 54.200 54.000 -0.024 0.000 0.666 310 D CB -0.950 39.828 40.800 -0.038 0.000 1.037 310 D HN 0.543 nan 8.370 nan 0.000 0.423 311 C N 1.037 120.326 119.300 -0.017 0.000 2.648 311 C HA 0.375 4.835 4.460 0.000 0.000 0.415 311 C C 0.924 175.908 174.990 -0.010 0.000 1.366 311 C CA 0.128 59.134 59.018 -0.021 0.000 1.756 311 C CB -0.086 27.651 27.740 -0.005 0.000 2.549 311 C HN 0.430 nan 8.230 nan 0.000 0.597 312 T N 6.650 121.188 114.554 -0.026 0.000 2.812 312 T HA 0.513 4.863 4.350 0.000 0.000 0.282 312 T C -0.294 174.418 174.700 0.021 0.000 0.990 312 T CA -0.272 61.843 62.100 0.024 0.000 0.960 312 T CB 0.965 69.826 68.868 -0.012 0.000 0.948 312 T HN 0.545 nan 8.240 nan 0.000 0.438 313 M N 3.036 122.695 119.600 0.099 0.000 2.644 313 M HA 0.671 5.151 4.480 0.000 0.000 0.316 313 M C -1.266 175.152 176.300 0.195 0.000 1.200 313 M CA -1.177 54.172 55.300 0.082 0.000 0.944 313 M CB 1.944 34.582 32.600 0.064 0.000 1.691 313 M HN 0.313 nan 8.290 nan 0.000 0.471 314 L N 2.362 123.662 121.223 0.129 0.000 2.441 314 L HA 0.664 5.004 4.340 0.000 0.000 0.270 314 L C -1.585 175.299 176.870 0.023 0.000 0.973 314 L CA -0.461 54.459 54.840 0.133 0.000 0.842 314 L CB 1.887 44.059 42.059 0.188 0.000 1.239 314 L HN 0.498 nan 8.230 nan 0.000 0.406 315 V N 4.246 124.149 119.914 -0.017 0.000 2.531 315 V HA 0.573 4.693 4.120 0.000 0.000 0.301 315 V C -0.738 175.183 176.094 -0.288 0.000 1.034 315 V CA -0.630 61.632 62.300 -0.062 0.000 0.865 315 V CB 1.946 33.824 31.823 0.092 0.000 0.995 315 V HN 0.784 nan 8.190 nan 0.000 0.424 316 N N 3.704 122.168 118.700 -0.392 0.000 2.623 316 N HA 0.618 5.358 4.740 0.000 0.000 0.256 316 N C 0.619 175.947 175.510 -0.303 0.000 1.045 316 N CA 0.541 53.106 53.050 -0.808 0.000 0.863 316 N CB 1.716 39.613 38.487 -0.983 0.000 1.182 316 N HN 1.060 nan 8.380 nan 0.000 0.523 317 G N 2.491 111.280 108.800 -0.018 0.000 2.629 317 G HA2 -0.416 3.544 3.960 0.000 0.000 0.313 317 G HA3 -0.416 3.544 3.960 0.000 0.000 0.313 317 G C 0.597 175.354 174.900 -0.237 0.000 1.217 317 G CA 0.829 45.946 45.100 0.029 0.000 0.994 317 G HN 0.613 nan 8.290 nan 0.000 0.549 318 D N 1.212 121.380 120.400 -0.386 0.000 2.355 318 D HA 0.106 4.746 4.640 0.000 0.000 0.218 318 D C 0.556 176.682 176.300 -0.290 0.000 1.004 318 D CA 0.911 54.458 54.000 -0.755 0.000 0.880 318 D CB -0.146 40.191 40.800 -0.771 0.000 0.911 318 D HN 0.436 nan 8.370 nan 0.000 0.528 319 D N 0.510 120.819 120.400 -0.153 0.000 2.277 319 D HA 0.292 4.932 4.640 0.000 0.000 0.249 319 D C -0.951 175.321 176.300 -0.045 0.000 1.134 319 D CA -0.514 53.448 54.000 -0.064 0.000 0.863 319 D CB 1.102 41.865 40.800 -0.061 0.000 1.143 319 D HN 0.039 nan 8.370 nan 0.000 0.458 320 L N 5.022 126.266 121.223 0.035 0.000 2.410 320 L HA 0.530 4.870 4.340 0.000 0.000 0.270 320 L C -1.717 175.159 176.870 0.010 0.000 0.983 320 L CA -0.668 54.205 54.840 0.055 0.000 0.822 320 L CB 1.918 44.081 42.059 0.174 0.000 1.285 320 L HN 0.155 nan 8.230 nan 0.000 0.409 321 V N 5.736 125.610 119.914 -0.066 0.000 2.789 321 V HA 0.791 4.911 4.120 0.000 0.000 0.311 321 V C -1.401 174.525 176.094 -0.280 0.000 1.073 321 V CA -0.378 61.816 62.300 -0.177 0.000 0.921 321 V CB 2.493 34.247 31.823 -0.114 0.000 1.009 321 V HN 0.585 nan 8.190 nan 0.000 0.426 322 V N 7.399 126.958 119.914 -0.592 0.000 2.588 322 V HA 0.599 4.719 4.120 0.000 0.000 0.304 322 V C -0.430 175.391 176.094 -0.455 0.000 1.042 322 V CA -0.470 61.464 62.300 -0.610 0.000 0.877 322 V CB 1.790 32.975 31.823 -1.063 0.000 0.996 322 V HN 0.733 nan 8.190 nan 0.000 0.425 323 I N 4.809 125.248 120.570 -0.218 0.000 2.465 323 I HA 0.726 4.896 4.170 0.000 0.000 0.291 323 I C -0.056 175.990 176.117 -0.120 0.000 1.014 323 I CA -0.327 60.905 61.300 -0.114 0.000 1.093 323 I CB 1.752 39.734 38.000 -0.029 0.000 1.267 323 I HN 0.907 nan 8.210 nan 0.000 0.431 324 C N 2.389 121.620 119.300 -0.114 0.000 3.335 324 C HA 0.574 5.034 4.460 0.000 0.000 0.356 324 C C -0.667 174.248 174.990 -0.125 0.000 1.570 324 C CA -0.913 58.050 59.018 -0.092 0.000 1.271 324 C CB 1.780 29.502 27.740 -0.029 0.000 1.873 324 C HN 0.630 nan 8.230 nan 0.000 0.439 325 E N 1.698 121.845 120.200 -0.088 0.000 2.289 325 E HA 0.300 4.650 4.350 0.000 0.000 0.278 325 E C -0.026 176.550 176.600 -0.040 0.000 1.032 325 E CA 0.431 56.780 56.400 -0.086 0.000 0.854 325 E CB 1.640 31.301 29.700 -0.064 0.000 1.046 325 E HN 0.686 nan 8.360 nan 0.000 0.409 326 S N 1.501 117.186 115.700 -0.026 0.000 2.564 326 S HA 0.284 4.754 4.470 0.000 0.000 0.278 326 S C 0.390 175.000 174.600 0.016 0.000 1.333 326 S CA -0.101 58.126 58.200 0.046 0.000 1.048 326 S CB 0.534 63.809 63.200 0.125 0.000 0.900 326 S HN 0.528 nan 8.310 nan 0.000 0.505 327 A N 3.631 126.468 122.820 0.029 0.000 2.545 327 A HA 0.650 4.970 4.320 0.000 0.000 0.277 327 A C 0.894 178.482 177.584 0.006 0.000 1.301 327 A CA 0.179 52.221 52.037 0.009 0.000 0.935 327 A CB -1.022 17.984 19.000 0.009 0.000 1.093 327 A HN 1.824 nan 8.150 nan 0.000 0.519 328 G N -1.563 107.241 108.800 0.006 0.000 2.662 328 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 328 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 328 G C 0.467 175.374 174.900 0.013 0.000 1.271 328 G CA -0.211 44.877 45.100 -0.020 0.000 0.816 328 G HN 0.401 nan 8.290 nan 0.000 0.608 329 T N -0.016 114.522 114.554 -0.028 0.000 2.684 329 T HA -0.193 4.157 4.350 0.000 0.000 0.267 329 T C 2.286 177.019 174.700 0.055 0.000 1.036 329 T CA 2.254 64.368 62.100 0.024 0.000 1.148 329 T CB -0.250 68.597 68.868 -0.034 0.000 0.863 329 T HN 0.691 nan 8.240 nan 0.000 0.436 330 Q N 0.190 120.002 119.800 0.021 0.000 2.123 330 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 330 Q C 2.113 178.124 176.000 0.017 0.000 0.966 330 Q CA 1.016 56.829 55.803 0.017 0.000 0.845 330 Q CB 0.082 28.824 28.738 0.005 0.000 0.907 330 Q HN 0.383 nan 8.270 nan 0.000 0.439 331 E N 0.963 121.174 120.200 0.017 0.000 2.107 331 E HA -0.141 4.209 4.350 0.000 0.000 0.191 331 E C 1.622 178.232 176.600 0.018 0.000 0.982 331 E CA 0.897 57.305 56.400 0.014 0.000 0.809 331 E CB -0.120 29.587 29.700 0.011 0.000 0.756 331 E HN 0.440 nan 8.360 nan 0.000 0.459 332 D N 1.062 121.487 120.400 0.041 0.000 2.097 332 D HA -0.112 4.528 4.640 0.000 0.000 0.195 332 D C 1.898 178.194 176.300 -0.008 0.000 0.989 332 D CA 1.646 55.669 54.000 0.038 0.000 0.827 332 D CB -0.322 40.555 40.800 0.128 0.000 0.966 332 D HN 0.151 nan 8.370 nan 0.000 0.456 333 A N 1.066 123.894 122.820 0.013 0.000 1.883 333 A HA -0.134 4.186 4.320 0.000 0.000 0.217 333 A C 2.321 179.890 177.584 -0.025 0.000 1.186 333 A CA 2.637 54.668 52.037 -0.010 0.000 0.624 333 A CB -0.849 18.158 19.000 0.012 0.000 0.822 333 A HN 0.254 nan 8.150 nan 0.000 0.444 334 A N -0.791 122.022 122.820 -0.011 0.000 1.902 334 A HA -0.062 4.258 4.320 0.000 0.000 0.217 334 A C 2.446 180.022 177.584 -0.014 0.000 1.181 334 A CA 2.048 54.080 52.037 -0.009 0.000 0.623 334 A CB -0.938 18.061 19.000 -0.001 0.000 0.818 334 A HN 0.457 nan 8.150 nan 0.000 0.443 335 S N 0.008 115.697 115.700 -0.019 0.000 2.370 335 S HA -0.120 4.350 4.470 0.000 0.000 0.226 335 S C 1.784 176.361 174.600 -0.039 0.000 1.033 335 S CA 1.532 59.722 58.200 -0.017 0.000 1.011 335 S CB -0.437 62.753 63.200 -0.018 0.000 0.852 335 S HN 0.515 nan 8.310 nan 0.000 0.457 336 L N 0.733 121.879 121.223 -0.128 0.000 2.156 336 L HA -0.030 4.310 4.340 0.000 0.000 0.208 336 L C 2.616 179.465 176.870 -0.035 0.000 1.095 336 L CA 1.040 55.744 54.840 -0.226 0.000 0.770 336 L CB -0.583 41.229 42.059 -0.412 0.000 0.914 336 L HN 0.270 nan 8.230 nan 0.000 0.439 337 R N -0.221 120.267 120.500 -0.020 0.000 2.081 337 R HA -0.110 4.230 4.340 0.000 0.000 0.235 337 R C 2.286 178.601 176.300 0.024 0.000 1.131 337 R CA 1.132 57.239 56.100 0.011 0.000 0.960 337 R CB -0.431 29.867 30.300 -0.002 0.000 0.856 337 R HN 0.184 nan 8.270 nan 0.000 0.436 338 V N 0.826 120.754 119.914 0.023 0.000 2.358 338 V HA -0.243 3.877 4.120 0.000 0.000 0.246 338 V C 1.955 178.059 176.094 0.016 0.000 1.047 338 V CA 1.702 64.009 62.300 0.012 0.000 1.035 338 V CB -0.597 31.236 31.823 0.016 0.000 0.658 338 V HN 0.204 nan 8.190 nan 0.000 0.452 339 F N 1.587 121.487 119.950 -0.083 0.000 2.065 339 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 339 F C 2.483 178.225 175.800 -0.096 0.000 1.112 339 F CA 2.515 60.461 58.000 -0.090 0.000 1.212 339 F CB -0.613 38.323 39.000 -0.107 0.000 0.975 339 F HN 0.126 nan 8.300 nan 0.000 0.476 340 T N -0.032 114.611 114.554 0.149 0.000 2.720 340 T HA -0.221 4.129 4.350 0.000 0.000 0.268 340 T C 1.713 176.403 174.700 -0.017 0.000 1.037 340 T CA 1.839 64.030 62.100 0.152 0.000 1.144 340 T CB -0.398 68.616 68.868 0.243 0.000 0.864 340 T HN 0.397 nan 8.240 nan 0.000 0.444 341 E N 0.917 121.085 120.200 -0.053 0.000 2.077 341 E HA -0.073 4.277 4.350 0.000 0.000 0.193 341 E C 2.559 179.027 176.600 -0.220 0.000 0.989 341 E CA 1.009 57.348 56.400 -0.102 0.000 0.800 341 E CB -0.240 29.415 29.700 -0.076 0.000 0.746 341 E HN 0.485 nan 8.360 nan 0.000 0.452 342 A N 1.155 123.788 122.820 -0.311 0.000 1.877 342 A HA -0.206 4.114 4.320 0.000 0.000 0.216 342 A C 2.156 179.292 177.584 -0.747 0.000 1.186 342 A CA 1.364 53.060 52.037 -0.569 0.000 0.620 342 A CB -0.358 18.349 19.000 -0.488 0.000 0.822 342 A HN 0.128 nan 8.150 nan 0.000 0.443 343 M N -0.213 119.076 119.600 -0.519 0.000 2.108 343 M HA -0.125 4.355 4.480 0.000 0.000 0.261 343 M C 2.194 178.422 176.300 -0.120 0.000 1.066 343 M CA 2.115 57.239 55.300 -0.294 0.000 1.107 343 M CB -1.978 30.384 32.600 -0.397 0.000 1.356 343 M HN 0.474 nan 8.290 nan 0.000 0.406 344 T N 0.045 114.531 114.554 -0.113 0.000 2.746 344 T HA -0.120 4.230 4.350 0.000 0.000 0.267 344 T C 1.967 176.609 174.700 -0.096 0.000 1.039 344 T CA 1.133 63.200 62.100 -0.054 0.000 1.142 344 T CB -0.227 68.617 68.868 -0.040 0.000 0.866 344 T HN 0.379 nan 8.240 nan 0.000 0.444 345 R N 0.060 120.436 120.500 -0.207 0.000 2.127 345 R HA -0.081 4.259 4.340 0.000 0.000 0.238 345 R C 1.672 177.904 176.300 -0.113 0.000 1.134 345 R CA 1.196 57.170 56.100 -0.210 0.000 0.975 345 R CB -0.311 29.793 30.300 -0.327 0.000 0.865 345 R HN 0.441 nan 8.270 nan 0.000 0.447 346 Y N -0.011 120.237 120.300 -0.088 0.000 2.502 346 Y HA 0.096 4.646 4.550 -0.000 0.000 0.295 346 Y C 0.881 176.736 175.900 -0.076 0.000 1.193 346 Y CA -0.325 57.714 58.100 -0.103 0.000 1.295 346 Y CB -0.175 38.250 38.460 -0.058 0.000 1.059 346 Y HN -0.039 nan 8.280 nan 0.000 0.514 347 S N -0.077 115.665 115.700 0.070 0.000 3.929 347 S HA -0.102 4.368 4.470 0.000 0.000 0.351 347 S C -0.086 174.539 174.600 0.041 0.000 1.021 347 S CA 0.459 58.685 58.200 0.044 0.000 1.049 347 S CB -1.429 61.785 63.200 0.023 0.000 0.872 347 S HN 0.721 nan 8.310 nan 0.000 0.479 348 A N 1.723 124.590 122.820 0.079 0.000 3.409 348 A HA 0.594 4.914 4.320 0.000 0.000 0.282 348 A C -2.442 175.278 177.584 0.227 0.000 1.064 348 A CA -0.771 51.350 52.037 0.140 0.000 0.889 348 A CB 0.957 20.078 19.000 0.202 0.000 1.251 348 A HN 0.410 nan 8.150 nan 0.000 0.538 349 P HA 0.341 nan 4.420 nan 0.000 0.274 349 P C -2.897 174.468 177.300 0.108 0.000 1.237 349 P CA -1.187 61.984 63.100 0.118 0.000 0.793 349 P CB 0.578 32.276 31.700 -0.003 0.000 0.977 350 P HA 0.110 nan 4.420 nan 0.000 0.281 350 P C 0.725 177.959 177.300 -0.110 0.000 1.249 350 P CA 0.006 62.994 63.100 -0.187 0.000 0.810 350 P CB 0.872 32.420 31.700 -0.253 0.000 1.008 351 G N 1.767 110.497 108.800 -0.117 0.000 2.607 351 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 351 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 351 G C -0.090 174.769 174.900 -0.070 0.000 1.275 351 G CA 0.249 45.309 45.100 -0.066 0.000 0.842 351 G HN 0.478 nan 8.290 nan 0.000 0.555 352 D N 2.193 122.548 120.400 -0.076 0.000 2.264 352 D HA 0.324 4.964 4.640 0.000 0.000 0.250 352 D C -2.150 174.099 176.300 -0.086 0.000 1.113 352 D CA -1.092 52.871 54.000 -0.062 0.000 0.871 352 D CB 1.500 42.274 40.800 -0.043 0.000 1.167 352 D HN 0.091 nan 8.370 nan 0.000 0.447 353 P HA 0.117 nan 4.420 nan 0.000 0.269 353 P C -2.399 174.886 177.300 -0.025 0.000 1.209 353 P CA -0.955 62.123 63.100 -0.037 0.000 0.776 353 P CB -0.228 31.465 31.700 -0.012 0.000 0.876 354 P HA 0.157 nan 4.420 nan 0.000 0.272 354 P C -0.579 176.709 177.300 -0.020 0.000 1.223 354 P CA 0.111 63.235 63.100 0.040 0.000 0.784 354 P CB 0.699 32.469 31.700 0.116 0.000 0.923 355 Q N 1.221 121.023 119.800 0.002 0.000 2.347 355 Q HA 0.412 4.752 4.340 0.000 0.000 0.271 355 Q C -2.473 173.514 176.000 -0.022 0.000 1.064 355 Q CA -2.061 53.729 55.803 -0.022 0.000 0.800 355 Q CB 2.120 30.860 28.738 0.003 0.000 1.304 355 Q HN 0.376 nan 8.270 nan 0.000 0.438 356 P HA 0.153 nan 4.420 nan 0.000 0.271 356 P C -0.507 176.635 177.300 -0.264 0.000 1.220 356 P CA -0.030 62.971 63.100 -0.165 0.000 0.768 356 P CB 1.118 32.709 31.700 -0.182 0.000 0.848 357 E N 2.255 122.271 120.200 -0.306 0.000 2.212 357 E HA 0.228 4.578 4.350 0.000 0.000 0.268 357 E C -0.470 175.934 176.600 -0.326 0.000 0.902 357 E CA -0.484 55.775 56.400 -0.236 0.000 0.779 357 E CB 1.458 31.130 29.700 -0.048 0.000 1.172 357 E HN 0.441 nan 8.360 nan 0.000 0.409 358 Y N -0.350 120.093 120.300 0.240 0.000 2.557 358 Y HA 0.177 4.727 4.550 -0.000 0.000 0.247 358 Y C 0.266 176.415 175.900 0.414 0.000 1.164 358 Y CA -0.414 57.888 58.100 0.336 0.000 1.218 358 Y CB 1.015 39.575 38.460 0.167 0.000 1.210 358 Y HN 0.242 nan 8.280 nan 0.000 0.529 359 D N 0.608 121.172 120.400 0.273 0.000 2.471 359 D HA 0.118 4.758 4.640 0.000 0.000 0.245 359 D C 0.794 176.895 176.300 -0.332 0.000 1.116 359 D CA -0.282 53.742 54.000 0.041 0.000 0.853 359 D CB 1.734 42.557 40.800 0.039 0.000 1.123 359 D HN 0.118 nan 8.370 nan 0.000 0.540 360 L N 4.461 125.165 121.223 -0.865 0.000 2.081 360 L HA -0.140 4.200 4.340 0.000 0.000 0.212 360 L C 1.594 178.135 176.870 -0.548 0.000 1.080 360 L CA 2.014 56.147 54.840 -1.179 0.000 0.754 360 L CB -0.302 40.847 42.059 -1.517 0.000 0.893 360 L HN 0.508 nan 8.230 nan 0.000 0.433 361 E N -0.850 119.138 120.200 -0.354 0.000 2.338 361 E HA -0.142 4.208 4.350 0.000 0.000 0.197 361 E C 1.989 178.501 176.600 -0.147 0.000 1.007 361 E CA 0.821 57.096 56.400 -0.207 0.000 0.849 361 E CB -0.140 29.484 29.700 -0.125 0.000 0.774 361 E HN 0.547 nan 8.360 nan 0.000 0.506 362 L N 0.744 121.883 121.223 -0.140 0.000 2.567 362 L HA 0.169 4.509 4.340 0.000 0.000 0.225 362 L C 0.696 177.515 176.870 -0.084 0.000 1.119 362 L CA -0.087 54.704 54.840 -0.082 0.000 0.871 362 L CB 0.143 42.178 42.059 -0.041 0.000 1.036 362 L HN 0.042 nan 8.230 nan 0.000 0.459 363 I N 0.437 120.928 120.570 -0.133 0.000 2.337 363 I HA 0.060 4.230 4.170 0.000 0.000 0.291 363 I C 0.114 176.181 176.117 -0.083 0.000 1.046 363 I CA 0.216 61.453 61.300 -0.105 0.000 1.324 363 I CB 1.102 39.016 38.000 -0.145 0.000 1.409 363 I HN -0.078 nan 8.210 nan 0.000 0.494 364 T N 5.308 119.836 114.554 -0.044 0.000 2.744 364 T HA 0.422 4.772 4.350 0.000 0.000 0.291 364 T C -0.138 174.555 174.700 -0.012 0.000 0.957 364 T CA -0.562 61.523 62.100 -0.024 0.000 1.002 364 T CB 0.769 69.631 68.868 -0.011 0.000 0.919 364 T HN 0.725 nan 8.240 nan 0.000 0.468 365 S N 1.031 116.727 115.700 -0.007 0.000 2.548 365 S HA 0.405 4.875 4.470 0.000 0.000 0.276 365 S C 0.064 174.677 174.600 0.022 0.000 1.129 365 S CA -0.823 57.376 58.200 -0.002 0.000 0.931 365 S CB 0.558 63.741 63.200 -0.028 0.000 1.068 365 S HN 0.884 nan 8.310 nan 0.000 0.480 366 C N 2.324 121.641 119.300 0.028 0.000 4.235 366 C HA -0.166 4.294 4.460 0.000 0.000 0.301 366 C C 1.479 176.538 174.990 0.115 0.000 1.409 366 C CA 0.747 59.805 59.018 0.067 0.000 2.024 366 C CB -3.269 24.511 27.740 0.066 0.000 1.286 366 C HN 1.664 nan 8.230 nan 0.000 0.746 367 S N -1.801 113.950 115.700 0.085 0.000 3.143 367 S HA -0.214 4.256 4.470 0.000 0.000 0.291 367 S C 0.401 175.051 174.600 0.085 0.000 1.294 367 S CA 1.451 59.700 58.200 0.081 0.000 1.115 367 S CB -0.735 62.525 63.200 0.101 0.000 1.318 367 S HN 1.037 nan 8.310 nan 0.000 0.685 368 S N 1.730 117.491 115.700 0.102 0.000 2.671 368 S HA 0.783 5.253 4.470 0.000 0.000 0.299 368 S C -0.381 174.247 174.600 0.048 0.000 1.116 368 S CA -0.882 57.395 58.200 0.128 0.000 0.912 368 S CB 1.781 65.132 63.200 0.251 0.000 1.130 368 S HN 0.595 nan 8.310 nan 0.000 0.501 369 N N -0.939 117.778 118.700 0.028 0.000 2.396 369 N HA 0.341 5.082 4.740 0.000 0.000 0.275 369 N C -1.523 173.924 175.510 -0.104 0.000 1.218 369 N CA -0.613 52.405 53.050 -0.053 0.000 0.812 369 N CB 1.036 39.481 38.487 -0.069 0.000 1.592 369 N HN 0.325 nan 8.380 nan 0.000 0.480 370 V N 0.674 120.491 119.914 -0.162 0.000 2.572 370 V HA 0.282 4.402 4.120 0.000 0.000 0.291 370 V C 0.681 176.639 176.094 -0.227 0.000 1.039 370 V CA 0.216 62.390 62.300 -0.209 0.000 1.055 370 V CB 0.575 32.254 31.823 -0.240 0.000 0.969 370 V HN 0.824 nan 8.190 nan 0.000 0.482 371 S N 3.213 118.689 115.700 -0.374 0.000 2.740 371 S HA 0.802 5.272 4.470 0.000 0.000 0.300 371 S C -1.164 173.293 174.600 -0.239 0.000 1.147 371 S CA -0.511 57.505 58.200 -0.306 0.000 0.871 371 S CB 2.094 65.108 63.200 -0.310 0.000 1.173 371 S HN 0.657 nan 8.310 nan 0.000 0.510 372 V N 1.153 121.039 119.914 -0.046 0.000 2.656 372 V HA 0.958 5.078 4.120 0.000 0.000 0.307 372 V C -0.217 175.852 176.094 -0.041 0.000 1.051 372 V CA 0.282 62.520 62.300 -0.103 0.000 0.893 372 V CB 1.056 32.696 31.823 -0.305 0.000 0.999 372 V HN 1.246 nan 8.190 nan 0.000 0.426 373 A N 4.544 127.211 122.820 -0.254 0.000 2.566 373 A HA 0.949 5.269 4.320 0.000 0.000 0.291 373 A C -1.517 175.570 177.584 -0.829 0.000 1.278 373 A CA -0.541 51.164 52.037 -0.554 0.000 0.711 373 A CB 1.557 20.032 19.000 -0.876 0.000 1.332 373 A HN 1.007 nan 8.150 nan 0.000 0.478 374 H N 0.017 118.731 119.070 -0.594 0.000 2.637 374 H HA 0.501 5.057 4.556 0.000 0.000 0.363 374 H C -0.871 174.125 175.328 -0.552 0.000 1.131 374 H CA -0.379 55.335 56.048 -0.556 0.000 1.183 374 H CB 1.391 30.784 29.762 -0.615 0.000 1.637 374 H HN 0.788 nan 8.280 nan 0.000 0.531 375 D N 0.908 121.219 120.400 -0.148 0.000 2.478 375 D HA 0.250 4.890 4.640 0.000 0.000 0.274 375 D C 1.350 177.748 176.300 0.163 0.000 1.234 375 D CA -0.322 53.666 54.000 -0.019 0.000 1.069 375 D CB 0.223 41.010 40.800 -0.021 0.000 1.113 375 D HN 0.509 nan 8.370 nan 0.000 0.571 376 A N -0.188 122.721 122.820 0.148 0.000 1.948 376 A HA -0.176 4.144 4.320 0.000 0.000 0.220 376 A C 2.020 179.674 177.584 0.117 0.000 1.177 376 A CA 2.666 54.786 52.037 0.138 0.000 0.636 376 A CB -1.242 17.808 19.000 0.083 0.000 0.815 376 A HN 0.643 nan 8.150 nan 0.000 0.449 377 S N -2.048 113.706 115.700 0.090 0.000 2.607 377 S HA 0.363 4.833 4.470 0.000 0.000 0.224 377 S C 1.424 176.071 174.600 0.080 0.000 0.969 377 S CA 1.035 59.275 58.200 0.067 0.000 0.927 377 S CB -0.303 62.923 63.200 0.044 0.000 0.772 377 S HN 1.960 nan 8.310 nan 0.000 0.533 378 G N 1.352 110.232 108.800 0.133 0.000 2.157 378 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 378 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 378 G C -0.057 174.918 174.900 0.126 0.000 0.979 378 G CA 0.251 45.425 45.100 0.124 0.000 0.650 378 G HN 0.768 nan 8.290 nan 0.000 0.529 379 K N 1.010 121.457 120.400 0.078 0.000 2.322 379 K HA 0.434 4.754 4.320 0.000 0.000 0.283 379 K C 0.784 177.356 176.600 -0.046 0.000 1.042 379 K CA -0.764 55.543 56.287 0.034 0.000 0.958 379 K CB 0.316 32.820 32.500 0.006 0.000 0.984 379 K HN 0.290 nan 8.250 nan 0.000 0.473 380 R N 2.244 122.674 120.500 -0.116 0.000 2.484 380 R HA 0.072 4.412 4.340 0.000 0.000 0.293 380 R C -0.644 175.427 176.300 -0.382 0.000 1.023 380 R CA -0.175 55.678 56.100 -0.412 0.000 1.037 380 R CB 0.597 30.648 30.300 -0.415 0.000 0.951 380 R HN 0.298 nan 8.270 nan 0.000 0.418 381 V N 5.205 124.856 119.914 -0.438 0.000 2.487 381 V HA 0.238 4.358 4.120 0.000 0.000 0.298 381 V C -0.754 175.179 176.094 -0.267 0.000 1.028 381 V CA -0.868 61.271 62.300 -0.269 0.000 0.860 381 V CB 1.233 32.952 31.823 -0.173 0.000 0.991 381 V HN 0.554 nan 8.190 nan 0.000 0.427 382 Y N 5.352 125.639 120.300 -0.022 0.000 2.299 382 Y HA 0.610 5.161 4.550 0.000 0.000 0.326 382 Y C 0.072 176.024 175.900 0.087 0.000 1.164 382 Y CA -0.150 57.943 58.100 -0.012 0.000 1.234 382 Y CB 0.978 39.390 38.460 -0.081 0.000 1.219 382 Y HN 0.727 nan 8.280 nan 0.000 0.497 383 Y N 0.249 120.600 120.300 0.083 0.000 2.670 383 Y HA 0.712 5.263 4.550 0.000 0.000 0.334 383 Y C -2.312 173.634 175.900 0.078 0.000 1.185 383 Y CA -2.006 56.123 58.100 0.048 0.000 1.053 383 Y CB 0.741 39.198 38.460 -0.004 0.000 1.298 383 Y HN 0.446 nan 8.280 nan 0.000 0.459 384 L N 1.841 123.098 121.223 0.058 0.000 2.309 384 L HA 0.772 5.112 4.340 0.000 0.000 0.282 384 L C -0.028 176.998 176.870 0.259 0.000 1.036 384 L CA 0.191 55.053 54.840 0.037 0.000 0.806 384 L CB 1.695 43.814 42.059 0.101 0.000 1.220 384 L HN 1.034 nan 8.230 nan 0.000 0.429 385 T N 3.989 118.661 114.554 0.197 0.000 2.742 385 T HA 0.862 5.212 4.350 0.000 0.000 0.282 385 T C -1.145 173.703 174.700 0.246 0.000 1.025 385 T CA -0.627 61.694 62.100 0.369 0.000 1.020 385 T CB 1.180 70.239 68.868 0.319 0.000 1.317 385 T HN 0.813 nan 8.240 nan 0.000 0.538 386 R N 0.475 121.047 120.500 0.120 0.000 2.733 386 R HA 0.471 4.811 4.340 0.000 0.000 0.272 386 R C -1.386 174.761 176.300 -0.254 0.000 1.029 386 R CA -0.999 55.050 56.100 -0.085 0.000 0.888 386 R CB 0.481 30.661 30.300 -0.199 0.000 1.251 386 R HN 0.525 nan 8.270 nan 0.000 0.464 387 D N 1.962 122.212 120.400 -0.250 0.000 2.487 387 D HA 0.025 4.665 4.640 0.000 0.000 0.243 387 D C -1.382 174.559 176.300 -0.598 0.000 1.154 387 D CA -1.022 52.777 54.000 -0.334 0.000 0.876 387 D CB 1.207 41.893 40.800 -0.190 0.000 1.161 387 D HN 0.350 nan 8.370 nan 0.000 0.478 388 P HA 0.036 nan 4.420 nan 0.000 0.257 388 P C 1.041 178.008 177.300 -0.555 0.000 1.281 388 P CA 0.065 62.473 63.100 -1.153 0.000 0.826 388 P CB 0.341 31.231 31.700 -1.350 0.000 1.237 389 T N -0.418 113.934 114.554 -0.336 0.000 2.674 389 T HA -0.106 4.244 4.350 0.000 0.000 0.265 389 T C 1.725 176.362 174.700 -0.106 0.000 1.039 389 T CA 2.216 64.219 62.100 -0.161 0.000 1.150 389 T CB -0.996 67.821 68.868 -0.084 0.000 0.864 389 T HN 0.192 nan 8.240 nan 0.000 0.427 390 T N 2.225 116.718 114.554 -0.102 0.000 2.737 390 T HA -0.034 4.316 4.350 0.000 0.000 0.265 390 T C -0.570 174.083 174.700 -0.079 0.000 1.038 390 T CA 1.009 63.074 62.100 -0.059 0.000 1.144 390 T CB -1.268 67.598 68.868 -0.003 0.000 0.866 390 T HN 0.316 nan 8.240 nan 0.000 0.434 391 P HA -0.052 nan 4.420 nan 0.000 0.216 391 P C 1.477 178.802 177.300 0.041 0.000 1.154 391 P CA 1.037 64.120 63.100 -0.028 0.000 0.865 391 P CB -0.204 31.424 31.700 -0.120 0.000 0.789 392 L N -1.678 119.528 121.223 -0.029 0.000 2.109 392 L HA -0.081 4.259 4.340 0.000 0.000 0.207 392 L C 2.465 179.376 176.870 0.069 0.000 1.086 392 L CA 1.284 56.142 54.840 0.029 0.000 0.760 392 L CB -1.097 40.944 42.059 -0.030 0.000 0.910 392 L HN -0.051 nan 8.230 nan 0.000 0.437 393 A N 0.435 123.281 122.820 0.045 0.000 1.902 393 A HA -0.190 4.130 4.320 0.000 0.000 0.217 393 A C 2.384 180.040 177.584 0.120 0.000 1.181 393 A CA 1.377 53.462 52.037 0.079 0.000 0.623 393 A CB -0.410 18.612 19.000 0.037 0.000 0.818 393 A HN 0.319 nan 8.150 nan 0.000 0.443 394 R N -0.547 119.993 120.500 0.066 0.000 2.092 394 R HA -0.007 4.333 4.340 0.000 0.000 0.231 394 R C 2.432 178.881 176.300 0.249 0.000 1.119 394 R CA 1.024 57.180 56.100 0.093 0.000 0.970 394 R CB -0.434 29.858 30.300 -0.014 0.000 0.864 394 R HN 0.502 nan 8.270 nan 0.000 0.440 395 A N 1.474 124.465 122.820 0.283 0.000 1.933 395 A HA -0.110 4.210 4.320 0.000 0.000 0.218 395 A C 2.382 180.212 177.584 0.411 0.000 1.175 395 A CA 1.647 53.970 52.037 0.478 0.000 0.628 395 A CB -0.546 18.761 19.000 0.512 0.000 0.814 395 A HN 0.382 nan 8.150 nan 0.000 0.444 396 A N -1.356 121.613 122.820 0.248 0.000 1.902 396 A HA -0.183 4.137 4.320 0.000 0.000 0.217 396 A C 2.100 179.801 177.584 0.195 0.000 1.181 396 A CA 1.364 53.504 52.037 0.171 0.000 0.623 396 A CB -0.846 18.239 19.000 0.140 0.000 0.818 396 A HN 0.818 nan 8.150 nan 0.000 0.443 397 W N 0.943 122.292 121.300 0.081 0.000 2.355 397 W HA -0.146 4.514 4.660 0.000 0.000 0.309 397 W C 1.704 178.277 176.519 0.089 0.000 1.206 397 W CA 1.956 59.335 57.345 0.057 0.000 1.284 397 W CB -0.315 29.160 29.460 0.025 0.000 1.145 397 W HN 0.548 nan 8.180 nan 0.000 0.502 398 E N -0.899 119.571 120.200 0.449 0.000 2.347 398 E HA -0.124 4.226 4.350 0.000 0.000 0.196 398 E C 1.933 178.736 176.600 0.338 0.000 1.008 398 E CA 1.394 58.033 56.400 0.399 0.000 0.852 398 E CB -0.118 29.856 29.700 0.457 0.000 0.783 398 E HN 0.082 nan 8.360 nan 0.000 0.505 399 T N 0.279 115.010 114.554 0.295 0.000 2.821 399 T HA -0.099 4.251 4.350 0.000 0.000 0.267 399 T C 1.763 176.463 174.700 0.000 0.000 1.046 399 T CA 1.292 63.481 62.100 0.148 0.000 1.139 399 T CB 0.047 69.001 68.868 0.143 0.000 0.871 399 T HN 0.228 nan 8.240 nan 0.000 0.454 400 A N 0.100 122.884 122.820 -0.061 0.000 2.288 400 A HA 0.337 4.657 4.320 0.000 0.000 0.216 400 A C 0.924 178.401 177.584 -0.179 0.000 1.199 400 A CA -0.108 51.838 52.037 -0.151 0.000 0.891 400 A CB 0.513 19.382 19.000 -0.219 0.000 0.923 400 A HN 0.110 nan 8.150 nan 0.000 0.500 401 R N 0.261 120.682 120.500 -0.132 0.000 2.628 401 R HA 0.367 4.707 4.340 0.000 0.000 0.288 401 R C -1.599 174.700 176.300 -0.002 0.000 0.980 401 R CA -0.550 55.510 56.100 -0.066 0.000 0.891 401 R CB 0.948 31.260 30.300 0.019 0.000 1.188 401 R HN 0.481 nan 8.270 nan 0.000 0.450 402 H N 0.755 119.900 119.070 0.125 0.000 2.803 402 H HA 0.155 4.711 4.556 -0.000 0.000 0.330 402 H C 0.503 175.909 175.328 0.130 0.000 1.057 402 H CA 0.762 56.885 56.048 0.126 0.000 1.458 402 H CB 0.812 30.621 29.762 0.079 0.000 1.470 402 H HN 0.529 nan 8.280 nan 0.000 0.560 403 T N 0.254 114.951 114.554 0.239 0.000 2.916 403 T HA 0.258 4.608 4.350 0.000 0.000 0.292 403 T C -1.786 172.962 174.700 0.080 0.000 1.055 403 T CA -2.066 60.122 62.100 0.147 0.000 1.009 403 T CB 1.736 70.683 68.868 0.131 0.000 1.118 403 T HN 0.259 nan 8.240 nan 0.000 0.497 404 P HA 0.105 nan 4.420 nan 0.000 0.217 404 P C -0.132 177.173 177.300 0.007 0.000 1.150 404 P CA 0.382 63.480 63.100 -0.002 0.000 0.832 404 P CB 0.095 31.781 31.700 -0.023 0.000 0.787 405 V N 1.406 121.313 119.914 -0.012 0.000 2.409 405 V HA 0.221 4.341 4.120 0.000 0.000 0.291 405 V C -0.098 175.961 176.094 -0.058 0.000 1.020 405 V CA -0.804 61.471 62.300 -0.042 0.000 0.848 405 V CB 1.463 33.254 31.823 -0.055 0.000 0.990 405 V HN 0.012 nan 8.190 nan 0.000 0.430 406 N N 3.164 121.786 118.700 -0.130 0.000 2.602 406 N HA 0.066 4.806 4.740 0.000 0.000 0.238 406 N C 1.382 176.690 175.510 -0.337 0.000 1.084 406 N CA 0.157 53.064 53.050 -0.238 0.000 0.952 406 N CB 1.642 39.868 38.487 -0.434 0.000 1.244 406 N HN 0.834 nan 8.380 nan 0.000 0.512 407 S N 2.236 117.849 115.700 -0.145 0.000 2.399 407 S HA -0.124 4.346 4.470 0.000 0.000 0.231 407 S C 1.884 176.443 174.600 -0.068 0.000 1.022 407 S CA 0.281 58.432 58.200 -0.082 0.000 0.983 407 S CB -0.420 62.779 63.200 -0.003 0.000 0.803 407 S HN 0.787 nan 8.310 nan 0.000 0.480 408 W N 1.374 122.577 121.300 -0.162 0.000 2.338 408 W HA -0.078 4.582 4.660 0.000 0.000 0.304 408 W C 1.738 178.177 176.519 -0.134 0.000 1.212 408 W CA 0.624 57.832 57.345 -0.229 0.000 1.264 408 W CB -1.114 27.823 29.460 -0.871 0.000 1.142 408 W HN 0.372 nan 8.180 nan 0.000 0.512 409 L N 2.790 123.416 121.223 -0.996 0.000 2.044 409 L HA 0.151 4.491 4.340 0.000 0.000 0.205 409 L C 2.752 179.421 176.870 -0.334 0.000 1.075 409 L CA 2.845 57.144 54.840 -0.902 0.000 0.747 409 L CB -1.411 39.874 42.059 -1.291 0.000 0.903 409 L HN 0.063 nan 8.230 nan 0.000 0.435 410 G N -0.484 108.144 108.800 -0.286 0.000 2.476 410 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 410 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 410 G C 1.480 176.382 174.900 0.004 0.000 1.164 410 G CA 0.928 45.944 45.100 -0.141 0.000 0.768 410 G HN 0.455 nan 8.290 nan 0.000 0.560 411 N N 0.563 119.326 118.700 0.106 0.000 2.166 411 N HA -0.030 4.710 4.740 0.000 0.000 0.186 411 N C 2.271 177.922 175.510 0.235 0.000 1.019 411 N CA 0.745 53.982 53.050 0.312 0.000 0.856 411 N CB -0.198 38.539 38.487 0.417 0.000 0.993 411 N HN 0.362 nan 8.380 nan 0.000 0.426 412 I N 0.887 121.553 120.570 0.161 0.000 2.226 412 I HA -0.229 3.941 4.170 0.000 0.000 0.245 412 I C 2.053 178.220 176.117 0.083 0.000 1.100 412 I CA 0.864 62.240 61.300 0.126 0.000 1.374 412 I CB -0.165 37.980 38.000 0.241 0.000 1.057 412 I HN 0.039 nan 8.210 nan 0.000 0.413 413 I N -0.015 120.606 120.570 0.085 0.000 2.142 413 I HA -0.312 3.858 4.170 0.000 0.000 0.240 413 I C 2.505 178.722 176.117 0.166 0.000 1.078 413 I CA 1.366 62.746 61.300 0.133 0.000 1.343 413 I CB -0.203 37.860 38.000 0.104 0.000 1.046 413 I HN 0.213 nan 8.210 nan 0.000 0.405 414 M N -0.916 118.701 119.600 0.029 0.000 2.288 414 M HA -0.099 4.381 4.480 0.000 0.000 0.266 414 M C 0.994 177.077 176.300 -0.362 0.000 1.072 414 M CA 1.646 56.852 55.300 -0.156 0.000 1.132 414 M CB -0.646 31.744 32.600 -0.350 0.000 1.386 414 M HN 0.199 nan 8.290 nan 0.000 0.432 415 Y N -0.629 119.658 120.300 -0.021 0.000 2.720 415 Y HA 0.478 5.028 4.550 0.000 0.000 0.268 415 Y C 1.779 177.425 175.900 -0.423 0.000 1.142 415 Y CA -0.340 57.637 58.100 -0.204 0.000 1.193 415 Y CB -0.869 37.420 38.460 -0.285 0.000 1.176 415 Y HN 0.144 nan 8.280 nan 0.000 0.542 416 A N 1.033 123.640 122.820 -0.355 0.000 1.927 416 A HA -0.176 4.144 4.320 0.000 0.000 0.220 416 A C -0.375 176.925 177.584 -0.473 0.000 1.185 416 A CA 1.754 53.542 52.037 -0.414 0.000 0.639 416 A CB -1.408 17.334 19.000 -0.431 0.000 0.820 416 A HN 0.284 nan 8.150 nan 0.000 0.451 417 P HA 0.022 nan 4.420 nan 0.000 0.237 417 P C 0.609 177.655 177.300 -0.424 0.000 1.178 417 P CA 1.203 64.031 63.100 -0.452 0.000 0.766 417 P CB -0.441 31.012 31.700 -0.411 0.000 0.876 418 T N -2.803 111.507 114.554 -0.407 0.000 2.899 418 T HA 0.136 4.486 4.350 0.000 0.000 0.295 418 T C 1.113 175.419 174.700 -0.657 0.000 1.033 418 T CA -0.668 61.156 62.100 -0.459 0.000 1.084 418 T CB 0.634 69.048 68.868 -0.756 0.000 0.979 418 T HN -0.195 nan 8.240 nan 0.000 0.532 419 L N 1.963 122.698 121.223 -0.814 0.000 2.012 419 L HA 0.006 4.346 4.340 0.000 0.000 0.210 419 L C 2.414 178.973 176.870 -0.519 0.000 1.073 419 L CA 1.778 56.088 54.840 -0.884 0.000 0.748 419 L CB -0.898 40.571 42.059 -0.984 0.000 0.891 419 L HN 0.926 nan 8.230 nan 0.000 0.431 420 W N -1.012 120.082 121.300 -0.343 0.000 2.418 420 W HA 0.085 4.745 4.660 -0.000 0.000 0.292 420 W C 2.022 178.407 176.519 -0.223 0.000 1.213 420 W CA 0.761 57.942 57.345 -0.273 0.000 1.283 420 W CB -1.392 27.943 29.460 -0.207 0.000 1.119 420 W HN 0.297 nan 8.180 nan 0.000 0.542 421 A N 1.938 124.307 122.820 -0.752 0.000 1.930 421 A HA -0.133 4.187 4.320 0.000 0.000 0.217 421 A C 2.245 179.675 177.584 -0.257 0.000 1.175 421 A CA 1.785 53.527 52.037 -0.492 0.000 0.627 421 A CB -0.741 17.823 19.000 -0.727 0.000 0.815 421 A HN 0.313 nan 8.150 nan 0.000 0.443 422 R N -1.064 119.207 120.500 -0.382 0.000 2.062 422 R HA 0.081 4.421 4.340 0.000 0.000 0.229 422 R C 2.237 178.360 176.300 -0.296 0.000 1.128 422 R CA 1.631 57.524 56.100 -0.345 0.000 0.960 422 R CB -0.323 29.632 30.300 -0.575 0.000 0.855 422 R HN 0.495 nan 8.270 nan 0.000 0.432 423 M N -0.308 118.988 119.600 -0.507 0.000 2.288 423 M HA 0.000 4.480 4.480 0.000 0.000 0.266 423 M C 1.855 178.073 176.300 -0.136 0.000 1.072 423 M CA 1.465 56.530 55.300 -0.392 0.000 1.132 423 M CB 0.162 32.470 32.600 -0.487 0.000 1.386 423 M HN 0.124 nan 8.290 nan 0.000 0.432 424 I N -0.869 119.488 120.570 -0.355 0.000 3.132 424 I HA -0.086 4.084 4.170 0.000 0.000 0.255 424 I C 2.058 178.011 176.117 -0.274 0.000 1.118 424 I CA 0.290 61.127 61.300 -0.771 0.000 1.463 424 I CB -0.186 37.306 38.000 -0.846 0.000 1.356 424 I HN 0.117 nan 8.210 nan 0.000 0.463 425 L N 0.361 121.600 121.223 0.025 0.000 2.017 425 L HA -0.206 4.134 4.340 0.000 0.000 0.208 425 L C 2.694 179.846 176.870 0.469 0.000 1.073 425 L CA 1.665 56.705 54.840 0.332 0.000 0.745 425 L CB -0.441 41.850 42.059 0.386 0.000 0.894 425 L HN 0.285 nan 8.230 nan 0.000 0.432 426 M N -0.875 118.970 119.600 0.408 0.000 2.086 426 M HA -0.190 4.290 4.480 0.000 0.000 0.261 426 M C 2.332 179.130 176.300 0.831 0.000 1.067 426 M CA 2.136 57.792 55.300 0.593 0.000 1.116 426 M CB -0.707 32.051 32.600 0.263 0.000 1.348 426 M HN 0.270 nan 8.290 nan 0.000 0.407 427 T N -1.305 113.700 114.554 0.751 0.000 2.652 427 T HA -0.235 4.115 4.350 0.000 0.000 0.267 427 T C 1.678 176.662 174.700 0.473 0.000 1.039 427 T CA 1.976 64.481 62.100 0.675 0.000 1.153 427 T CB -0.621 68.681 68.868 0.724 0.000 0.863 427 T HN 0.453 nan 8.240 nan 0.000 0.428 428 H N 0.331 119.560 119.070 0.266 0.000 2.319 428 H HA -0.023 4.533 4.556 0.000 0.000 0.299 428 H C 1.756 176.949 175.328 -0.225 0.000 1.092 428 H CA 1.637 57.707 56.048 0.038 0.000 1.302 428 H CB -0.448 29.190 29.762 -0.208 0.000 1.373 428 H HN 0.363 nan 8.280 nan 0.000 0.497 429 F N -1.391 118.492 119.950 -0.113 0.000 2.335 429 F HA 0.037 4.564 4.527 0.000 0.000 0.296 429 F C 1.927 177.504 175.800 -0.372 0.000 1.091 429 F CA 0.366 58.033 58.000 -0.556 0.000 1.399 429 F CB -0.444 37.733 39.000 -1.371 0.000 1.067 429 F HN 0.122 nan 8.300 nan 0.000 0.520 430 F N -0.448 119.570 119.950 0.114 0.000 2.216 430 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 430 F C 2.748 178.565 175.800 0.028 0.000 1.085 430 F CA 1.548 59.640 58.000 0.154 0.000 1.326 430 F CB -0.895 38.307 39.000 0.336 0.000 1.027 430 F HN -0.094 nan 8.300 nan 0.000 0.497 431 S N 0.541 116.311 115.700 0.116 0.000 2.353 431 S HA -0.205 4.265 4.470 0.000 0.000 0.222 431 S C 2.140 176.690 174.600 -0.084 0.000 1.035 431 S CA 1.625 59.818 58.200 -0.012 0.000 1.025 431 S CB -0.504 62.666 63.200 -0.050 0.000 0.902 431 S HN 0.322 nan 8.310 nan 0.000 0.440 432 I N 1.367 121.816 120.570 -0.202 0.000 2.163 432 I HA -0.202 3.968 4.170 0.000 0.000 0.243 432 I C 2.228 178.297 176.117 -0.079 0.000 1.085 432 I CA 1.220 62.403 61.300 -0.195 0.000 1.347 432 I CB -0.394 37.414 38.000 -0.319 0.000 1.044 432 I HN 0.326 nan 8.210 nan 0.000 0.408 433 L N 0.006 121.191 121.223 -0.064 0.000 2.083 433 L HA -0.212 4.128 4.340 0.000 0.000 0.209 433 L C 2.564 179.456 176.870 0.036 0.000 1.083 433 L CA 1.187 56.023 54.840 -0.007 0.000 0.752 433 L CB -0.576 41.450 42.059 -0.054 0.000 0.899 433 L HN 0.279 nan 8.230 nan 0.000 0.433 434 L N 0.027 121.284 121.223 0.056 0.000 1.989 434 L HA -0.235 4.105 4.340 0.000 0.000 0.211 434 L C 2.892 179.778 176.870 0.026 0.000 1.071 434 L CA 1.482 56.357 54.840 0.059 0.000 0.749 434 L CB -0.667 41.427 42.059 0.059 0.000 0.890 434 L HN 0.248 nan 8.230 nan 0.000 0.431 435 A N -1.197 121.624 122.820 0.001 0.000 1.972 435 A HA -0.191 4.129 4.320 0.000 0.000 0.219 435 A C 2.087 179.673 177.584 0.005 0.000 1.169 435 A CA 1.332 53.364 52.037 -0.007 0.000 0.635 435 A CB -0.237 18.745 19.000 -0.030 0.000 0.810 435 A HN 0.444 nan 8.150 nan 0.000 0.446 436 Q N -0.950 118.858 119.800 0.014 0.000 2.319 436 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 436 Q C -0.389 175.634 176.000 0.038 0.000 0.896 436 Q CA 0.403 56.223 55.803 0.029 0.000 0.942 436 Q CB 0.118 28.882 28.738 0.043 0.000 1.083 436 Q HN 0.775 nan 8.270 nan 0.000 0.510 437 E N 0.426 120.649 120.200 0.039 0.000 2.476 437 E HA -0.250 4.100 4.350 0.000 0.000 0.251 437 E C -0.214 176.419 176.600 0.056 0.000 1.130 437 E CA 0.306 56.733 56.400 0.046 0.000 0.736 437 E CB -1.097 28.625 29.700 0.038 0.000 1.298 437 E HN 0.417 nan 8.360 nan 0.000 0.400 438 Q N -0.396 119.442 119.800 0.063 0.000 2.175 438 Q HA 0.230 4.570 4.340 0.000 0.000 0.225 438 Q C 1.654 177.703 176.000 0.081 0.000 0.837 438 Q CA -0.274 55.573 55.803 0.073 0.000 1.032 438 Q CB 0.453 29.242 28.738 0.086 0.000 1.137 438 Q HN 0.371 nan 8.270 nan 0.000 0.483 439 L N 0.291 121.565 121.223 0.086 0.000 2.127 439 L HA -0.203 4.137 4.340 0.000 0.000 0.211 439 L C 1.605 178.540 176.870 0.108 0.000 1.089 439 L CA 1.433 56.337 54.840 0.106 0.000 0.757 439 L CB -0.066 42.085 42.059 0.152 0.000 0.899 439 L HN 0.327 nan 8.230 nan 0.000 0.434 440 E N -0.389 119.866 120.200 0.092 0.000 2.489 440 E HA -0.035 4.315 4.350 0.000 0.000 0.193 440 E C 0.612 177.258 176.600 0.075 0.000 1.057 440 E CA -0.073 56.377 56.400 0.083 0.000 0.866 440 E CB 0.232 29.974 29.700 0.071 0.000 0.916 440 E HN 0.243 nan 8.360 nan 0.000 0.500 441 K N 2.077 122.524 120.400 0.078 0.000 2.316 441 K HA 0.280 4.600 4.320 0.000 0.000 0.289 441 K C -0.444 176.202 176.600 0.076 0.000 1.070 441 K CA -0.267 56.064 56.287 0.074 0.000 0.928 441 K CB 0.727 33.273 32.500 0.077 0.000 1.039 441 K HN -0.088 nan 8.250 nan 0.000 0.480 442 A N 5.316 128.176 122.820 0.067 0.000 2.511 442 A HA 0.257 4.577 4.320 0.000 0.000 0.242 442 A C -0.401 177.216 177.584 0.055 0.000 1.069 442 A CA -0.008 52.065 52.037 0.061 0.000 0.763 442 A CB 0.102 19.141 19.000 0.065 0.000 1.001 442 A HN 0.774 nan 8.150 nan 0.000 0.498 443 L N 1.934 123.173 121.223 0.026 0.000 2.370 443 L HA 0.379 4.719 4.340 0.000 0.000 0.266 443 L C -0.854 176.002 176.870 -0.024 0.000 1.002 443 L CA -1.083 53.757 54.840 0.000 0.000 0.818 443 L CB 2.064 44.091 42.059 -0.053 0.000 1.325 443 L HN 0.578 nan 8.230 nan 0.000 0.418 444 D N 1.419 121.817 120.400 -0.002 0.000 2.304 444 D HA 0.420 5.060 4.640 0.000 0.000 0.250 444 D C -0.333 175.917 176.300 -0.082 0.000 1.107 444 D CA 0.003 54.004 54.000 0.002 0.000 0.885 444 D CB 1.433 42.273 40.800 0.066 0.000 1.192 444 D HN 0.598 nan 8.370 nan 0.000 0.436 445 C N 0.569 119.812 119.300 -0.096 0.000 3.318 445 C HA 0.689 5.149 4.460 0.000 0.000 0.329 445 C C -0.975 173.959 174.990 -0.092 0.000 1.449 445 C CA -0.853 58.081 59.018 -0.141 0.000 1.397 445 C CB 1.425 29.023 27.740 -0.237 0.000 1.810 445 C HN 0.504 nan 8.230 nan 0.000 0.449 446 Q N 0.462 120.202 119.800 -0.100 0.000 2.340 446 Q HA 0.730 5.070 4.340 0.000 0.000 0.268 446 Q C -1.389 174.546 176.000 -0.108 0.000 1.031 446 Q CA -0.317 55.449 55.803 -0.061 0.000 0.804 446 Q CB 2.340 31.055 28.738 -0.039 0.000 1.286 446 Q HN 0.714 nan 8.270 nan 0.000 0.448 447 I N 2.852 123.354 120.570 -0.114 0.000 2.439 447 I HA 0.198 4.368 4.170 0.000 0.000 0.285 447 I C -0.991 175.102 176.117 -0.040 0.000 1.021 447 I CA -0.807 60.331 61.300 -0.270 0.000 1.091 447 I CB 1.056 38.588 38.000 -0.780 0.000 1.242 447 I HN 0.667 nan 8.210 nan 0.000 0.439 448 Y N 5.239 125.547 120.300 0.014 0.000 3.305 448 Y HA -0.256 4.294 4.550 0.000 0.000 0.212 448 Y C 1.454 177.307 175.900 -0.080 0.000 1.248 448 Y CA 1.101 59.194 58.100 -0.012 0.000 1.359 448 Y CB -1.942 36.504 38.460 -0.024 0.000 1.407 448 Y HN 0.983 nan 8.280 nan 0.000 0.572 449 G N -2.236 106.633 108.800 0.115 0.000 2.253 449 G HA2 -0.017 3.943 3.960 0.000 0.000 0.251 449 G HA3 -0.017 3.943 3.960 0.000 0.000 0.251 449 G C 0.442 175.351 174.900 0.015 0.000 0.998 449 G CA 0.159 45.290 45.100 0.052 0.000 0.621 449 G HN 1.563 nan 8.290 nan 0.000 0.524 450 A N -0.530 122.293 122.820 0.006 0.000 2.304 450 A HA 0.673 4.993 4.320 0.000 0.000 0.301 450 A C 0.586 177.995 177.584 -0.290 0.000 1.132 450 A CA 0.405 52.294 52.037 -0.247 0.000 0.819 450 A CB 1.094 19.790 19.000 -0.506 0.000 1.094 450 A HN 1.514 nan 8.150 nan 0.000 0.492 451 C N 2.005 121.050 119.300 -0.425 0.000 2.388 451 C HA 0.765 5.225 4.460 0.000 0.000 0.362 451 C C -1.015 173.568 174.990 -0.678 0.000 1.266 451 C CA -0.399 58.435 59.018 -0.307 0.000 2.028 451 C CB -1.153 26.550 27.740 -0.062 0.000 2.440 451 C HN 0.652 nan 8.230 nan 0.000 0.547 452 Y N 2.791 122.877 120.300 -0.356 0.000 2.477 452 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 452 Y C 0.333 176.090 175.900 -0.238 0.000 0.981 452 Y CA -0.388 57.468 58.100 -0.408 0.000 1.033 452 Y CB 1.830 40.012 38.460 -0.462 0.000 1.245 452 Y HN 0.599 nan 8.280 nan 0.000 0.455 453 S N 3.860 119.531 115.700 -0.048 0.000 2.452 453 S HA 0.693 5.163 4.470 0.000 0.000 0.284 453 S C -0.891 173.749 174.600 0.066 0.000 1.171 453 S CA -0.260 57.968 58.200 0.047 0.000 1.064 453 S CB -0.300 62.963 63.200 0.106 0.000 0.967 453 S HN 0.530 nan 8.310 nan 0.000 0.484 454 I N 3.968 124.563 120.570 0.042 0.000 2.533 454 I HA 0.320 4.490 4.170 0.000 0.000 0.290 454 I C -0.357 175.784 176.117 0.041 0.000 1.056 454 I CA -0.585 60.748 61.300 0.056 0.000 1.057 454 I CB 2.254 40.277 38.000 0.039 0.000 1.240 454 I HN 0.574 nan 8.210 nan 0.000 0.423 455 E N 7.258 127.499 120.200 0.069 0.000 2.180 455 E HA 0.155 4.505 4.350 0.000 0.000 0.283 455 E C -1.776 174.882 176.600 0.098 0.000 1.061 455 E CA -1.524 54.923 56.400 0.077 0.000 0.861 455 E CB 0.927 30.676 29.700 0.081 0.000 1.056 455 E HN 0.326 nan 8.360 nan 0.000 0.407 456 P HA -0.180 nan 4.420 nan 0.000 0.218 456 P C 0.884 178.357 177.300 0.288 0.000 1.146 456 P CA 1.036 64.232 63.100 0.159 0.000 0.813 456 P CB 0.232 31.979 31.700 0.079 0.000 0.778 457 L N -0.814 120.548 121.223 0.232 0.000 2.362 457 L HA -0.108 4.232 4.340 0.000 0.000 0.219 457 L C 1.463 178.438 176.870 0.174 0.000 1.134 457 L CA 1.117 56.102 54.840 0.241 0.000 0.807 457 L CB -0.642 41.521 42.059 0.174 0.000 0.927 457 L HN -0.035 nan 8.230 nan 0.000 0.447 458 D N -0.179 120.307 120.400 0.143 0.000 2.349 458 D HA -0.025 4.615 4.640 0.000 0.000 0.224 458 D C 2.265 178.633 176.300 0.113 0.000 1.029 458 D CA 0.357 54.414 54.000 0.096 0.000 0.879 458 D CB 0.287 41.129 40.800 0.071 0.000 0.906 458 D HN 0.306 nan 8.370 nan 0.000 0.528 459 L N 0.991 122.328 121.223 0.190 0.000 2.013 459 L HA -0.184 4.156 4.340 0.000 0.000 0.212 459 L C -0.456 176.527 176.870 0.188 0.000 1.073 459 L CA 1.643 56.615 54.840 0.220 0.000 0.753 459 L CB -1.476 40.793 42.059 0.350 0.000 0.890 459 L HN 0.064 nan 8.230 nan 0.000 0.432 460 P HA -0.182 nan 4.420 nan 0.000 0.215 460 P C 1.370 178.719 177.300 0.082 0.000 1.153 460 P CA 1.247 64.393 63.100 0.076 0.000 0.853 460 P CB 0.054 31.633 31.700 -0.202 0.000 0.788 461 Q N -0.761 119.033 119.800 -0.010 0.000 2.079 461 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 461 Q C 2.195 178.182 176.000 -0.021 0.000 0.974 461 Q CA 1.270 57.050 55.803 -0.038 0.000 0.840 461 Q CB -0.918 27.784 28.738 -0.060 0.000 0.898 461 Q HN 0.239 nan 8.270 nan 0.000 0.430 462 I N 0.057 120.623 120.570 -0.006 0.000 2.163 462 I HA -0.287 3.883 4.170 0.000 0.000 0.243 462 I C 1.977 178.106 176.117 0.019 0.000 1.085 462 I CA 1.220 62.492 61.300 -0.045 0.000 1.347 462 I CB -0.224 37.791 38.000 0.024 0.000 1.044 462 I HN 0.199 nan 8.210 nan 0.000 0.408 463 I N 0.177 120.819 120.570 0.120 0.000 2.252 463 I HA -0.262 3.908 4.170 0.000 0.000 0.245 463 I C 2.618 178.748 176.117 0.021 0.000 1.102 463 I CA 1.253 62.630 61.300 0.129 0.000 1.385 463 I CB -0.396 37.660 38.000 0.094 0.000 1.064 463 I HN 0.269 nan 8.210 nan 0.000 0.414 464 E N 1.153 121.410 120.200 0.095 0.000 2.058 464 E HA -0.248 4.102 4.350 0.000 0.000 0.194 464 E C 2.406 178.997 176.600 -0.015 0.000 0.997 464 E CA 1.192 57.633 56.400 0.069 0.000 0.801 464 E CB 0.111 29.883 29.700 0.121 0.000 0.746 464 E HN 0.290 nan 8.360 nan 0.000 0.450 465 R N 0.079 120.550 120.500 -0.049 0.000 2.081 465 R HA -0.090 4.250 4.340 0.000 0.000 0.235 465 R C 2.493 178.715 176.300 -0.130 0.000 1.131 465 R CA 0.928 56.972 56.100 -0.095 0.000 0.960 465 R CB -0.466 29.750 30.300 -0.141 0.000 0.856 465 R HN 0.348 nan 8.270 nan 0.000 0.436 466 L N -0.938 120.180 121.223 -0.175 0.000 2.202 466 L HA -0.025 4.315 4.340 0.000 0.000 0.205 466 L C 1.870 178.454 176.870 -0.478 0.000 1.083 466 L CA 0.918 55.555 54.840 -0.339 0.000 0.790 466 L CB -0.291 41.515 42.059 -0.421 0.000 0.942 466 L HN 0.244 nan 8.230 nan 0.000 0.452 467 H N -0.699 118.298 119.070 -0.123 0.000 3.058 467 H HA 0.301 4.857 4.556 0.000 0.000 0.258 467 H C 0.953 176.197 175.328 -0.141 0.000 1.015 467 H CA 0.763 56.724 56.048 -0.145 0.000 1.210 467 H CB 1.065 30.709 29.762 -0.196 0.000 1.481 467 H HN 0.274 nan 8.280 nan 0.000 0.492 468 G N 1.065 109.844 108.800 -0.035 0.000 2.781 468 G HA2 -0.237 3.723 3.960 0.000 0.000 0.683 468 G HA3 -0.237 3.723 3.960 0.000 0.000 0.683 468 G C 0.677 175.539 174.900 -0.063 0.000 1.390 468 G CA -0.149 44.933 45.100 -0.030 0.000 0.850 468 G HN 0.235 nan 8.290 nan 0.000 0.557 469 L N 1.041 122.288 121.223 0.040 0.000 2.353 469 L HA -0.107 4.233 4.340 0.000 0.000 0.220 469 L C 3.156 180.074 176.870 0.080 0.000 1.133 469 L CA 2.084 57.023 54.840 0.166 0.000 0.798 469 L CB -0.451 41.752 42.059 0.240 0.000 0.922 469 L HN 0.904 nan 8.230 nan 0.000 0.445 470 S N -0.144 115.547 115.700 -0.014 0.000 2.419 470 S HA -0.156 4.314 4.470 0.000 0.000 0.233 470 S C 2.098 176.622 174.600 -0.127 0.000 1.016 470 S CA 0.776 58.953 58.200 -0.038 0.000 0.974 470 S CB -0.326 62.844 63.200 -0.049 0.000 0.786 470 S HN 0.369 nan 8.310 nan 0.000 0.492 471 A N 0.573 123.221 122.820 -0.287 0.000 2.121 471 A HA 0.206 4.526 4.320 0.000 0.000 0.218 471 A C 1.465 178.827 177.584 -0.370 0.000 1.154 471 A CA 0.808 52.595 52.037 -0.417 0.000 0.679 471 A CB -0.829 17.832 19.000 -0.566 0.000 0.795 471 A HN 0.588 nan 8.150 nan 0.000 0.458 472 F N 0.005 119.971 119.950 0.026 0.000 2.765 472 F HA 0.108 4.635 4.527 0.000 0.000 0.302 472 F C 1.818 177.671 175.800 0.089 0.000 1.111 472 F CA 0.657 58.701 58.000 0.073 0.000 1.359 472 F CB 0.089 39.168 39.000 0.132 0.000 1.097 472 F HN 0.256 nan 8.300 nan 0.000 0.577 473 S N -1.376 114.433 115.700 0.181 0.000 2.900 473 S HA 0.309 4.779 4.470 0.000 0.000 0.253 473 S C 0.019 174.693 174.600 0.123 0.000 1.029 473 S CA -0.389 57.911 58.200 0.166 0.000 1.096 473 S CB -0.625 62.666 63.200 0.152 0.000 1.067 473 S HN 0.051 nan 8.310 nan 0.000 0.610 474 L N 3.333 124.552 121.223 -0.006 0.000 2.456 474 L HA 0.416 4.756 4.340 0.000 0.000 0.272 474 L C 0.553 177.356 176.870 -0.111 0.000 1.189 474 L CA 0.159 54.883 54.840 -0.194 0.000 0.846 474 L CB 0.111 41.913 42.059 -0.429 0.000 1.111 474 L HN 0.676 nan 8.230 nan 0.000 0.475 475 H N -1.496 117.395 119.070 -0.298 0.000 2.933 475 H HA 0.373 4.929 4.556 0.000 0.000 0.310 475 H C -0.302 174.907 175.328 -0.198 0.000 1.351 475 H CA -0.830 55.126 56.048 -0.153 0.000 1.137 475 H CB 1.023 30.788 29.762 0.004 0.000 1.853 475 H HN 0.390 nan 8.280 nan 0.000 0.539 476 S N -0.589 115.167 115.700 0.093 0.000 3.608 476 S HA -0.239 4.231 4.470 0.000 0.000 0.382 476 S C -0.509 174.110 174.600 0.033 0.000 0.945 476 S CA 0.536 58.797 58.200 0.103 0.000 1.256 476 S CB -2.561 60.685 63.200 0.075 0.000 0.913 476 S HN 0.529 nan 8.310 nan 0.000 0.518 477 Y N 1.770 122.110 120.300 0.067 0.000 2.335 477 Y HA 0.277 4.827 4.550 -0.000 0.000 0.348 477 Y C 1.459 177.412 175.900 0.088 0.000 1.280 477 Y CA 0.477 58.617 58.100 0.067 0.000 1.504 477 Y CB 0.358 38.852 38.460 0.057 0.000 1.366 477 Y HN 0.535 nan 8.280 nan 0.000 0.621 478 S N 0.885 116.741 115.700 0.260 0.000 2.580 478 S HA 0.197 4.667 4.470 0.000 0.000 0.274 478 S C -2.050 172.634 174.600 0.140 0.000 1.329 478 S CA -1.202 57.093 58.200 0.158 0.000 1.036 478 S CB 1.386 64.654 63.200 0.114 0.000 0.919 478 S HN 0.400 nan 8.310 nan 0.000 0.515 479 P HA -0.076 nan 4.420 nan 0.000 0.216 479 P C 1.729 179.071 177.300 0.071 0.000 1.157 479 P CA 1.923 65.072 63.100 0.081 0.000 0.880 479 P CB -0.478 31.260 31.700 0.064 0.000 0.791 480 G N -0.562 108.276 108.800 0.063 0.000 2.422 480 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 480 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 480 G C 1.663 176.596 174.900 0.054 0.000 1.146 480 G CA 0.870 45.999 45.100 0.048 0.000 0.769 480 G HN 0.266 nan 8.290 nan 0.000 0.547 481 E N 0.701 120.953 120.200 0.087 0.000 2.047 481 E HA -0.029 4.321 4.350 0.000 0.000 0.191 481 E C 2.442 179.091 176.600 0.083 0.000 0.987 481 E CA 0.709 57.175 56.400 0.109 0.000 0.799 481 E CB -0.401 29.422 29.700 0.205 0.000 0.752 481 E HN 0.470 nan 8.360 nan 0.000 0.449 482 I N 0.949 121.574 120.570 0.091 0.000 2.163 482 I HA -0.314 3.856 4.170 0.000 0.000 0.243 482 I C 1.919 178.063 176.117 0.044 0.000 1.085 482 I CA 1.236 62.573 61.300 0.062 0.000 1.347 482 I CB -0.444 37.607 38.000 0.084 0.000 1.044 482 I HN 0.147 nan 8.210 nan 0.000 0.408 483 N N 0.615 119.342 118.700 0.045 0.000 2.120 483 N HA -0.207 4.533 4.740 0.000 0.000 0.188 483 N C 1.883 177.402 175.510 0.015 0.000 1.024 483 N CA 1.203 54.271 53.050 0.031 0.000 0.852 483 N CB -0.425 38.080 38.487 0.031 0.000 1.003 483 N HN 0.309 nan 8.380 nan 0.000 0.424 484 R N 0.683 121.188 120.500 0.008 0.000 2.073 484 R HA -0.045 4.295 4.340 0.000 0.000 0.234 484 R C 1.839 178.114 176.300 -0.042 0.000 1.134 484 R CA 1.049 57.137 56.100 -0.020 0.000 0.952 484 R CB -0.247 30.035 30.300 -0.031 0.000 0.850 484 R HN -0.018 nan 8.270 nan 0.000 0.433 485 V N 1.131 121.028 119.914 -0.029 0.000 2.261 485 V HA -0.258 3.862 4.120 0.000 0.000 0.246 485 V C 2.509 178.595 176.094 -0.014 0.000 1.047 485 V CA 1.996 64.272 62.300 -0.039 0.000 1.015 485 V CB -0.898 30.926 31.823 0.003 0.000 0.642 485 V HN 0.582 nan 8.190 nan 0.000 0.446 486 A N -0.418 122.408 122.820 0.010 0.000 1.892 486 A HA -0.299 4.021 4.320 0.000 0.000 0.218 486 A C 2.584 180.181 177.584 0.021 0.000 1.188 486 A CA 2.567 54.620 52.037 0.026 0.000 0.631 486 A CB -0.985 18.035 19.000 0.034 0.000 0.822 486 A HN 0.523 nan 8.150 nan 0.000 0.447 487 S N -1.282 114.423 115.700 0.009 0.000 2.359 487 S HA -0.238 4.232 4.470 0.000 0.000 0.224 487 S C 2.101 176.704 174.600 0.005 0.000 1.035 487 S CA 1.750 59.955 58.200 0.008 0.000 1.018 487 S CB -1.059 62.141 63.200 -0.001 0.000 0.876 487 S HN 0.784 nan 8.310 nan 0.000 0.448 488 C N 1.504 120.792 119.300 -0.021 0.000 2.413 488 C HA 0.016 4.476 4.460 0.000 0.000 0.276 488 C C 2.563 177.554 174.990 0.002 0.000 1.236 488 C CA 1.065 60.063 59.018 -0.032 0.000 1.735 488 C CB -1.754 25.926 27.740 -0.101 0.000 2.031 488 C HN 0.702 nan 8.230 nan 0.000 0.474 489 L N 0.348 121.578 121.223 0.013 0.000 2.042 489 L HA -0.141 4.199 4.340 0.000 0.000 0.210 489 L C 3.017 179.916 176.870 0.047 0.000 1.076 489 L CA 1.790 56.655 54.840 0.042 0.000 0.749 489 L CB -0.953 41.148 42.059 0.072 0.000 0.893 489 L HN 0.397 nan 8.230 nan 0.000 0.432 490 R N 0.256 120.790 120.500 0.056 0.000 2.081 490 R HA -0.180 4.160 4.340 0.000 0.000 0.235 490 R C 2.380 178.765 176.300 0.142 0.000 1.131 490 R CA 1.280 57.430 56.100 0.082 0.000 0.960 490 R CB -0.290 30.050 30.300 0.067 0.000 0.856 490 R HN 0.310 nan 8.270 nan 0.000 0.436 491 K N 1.045 121.512 120.400 0.112 0.000 2.032 491 K HA -0.125 4.195 4.320 0.000 0.000 0.209 491 K C 1.904 178.661 176.600 0.261 0.000 1.048 491 K CA 1.335 57.705 56.287 0.139 0.000 0.927 491 K CB -0.008 32.537 32.500 0.075 0.000 0.712 491 K HN 0.142 nan 8.250 nan 0.000 0.441 492 L N -0.459 120.862 121.223 0.163 0.000 2.509 492 L HA 0.126 4.466 4.340 0.000 0.000 0.222 492 L C 0.848 177.669 176.870 -0.082 0.000 1.123 492 L CA 0.397 55.315 54.840 0.130 0.000 0.856 492 L CB 0.211 42.311 42.059 0.068 0.000 0.985 492 L HN 0.512 nan 8.230 nan 0.000 0.456 493 G N 1.114 109.780 108.800 -0.223 0.000 2.298 493 G HA2 -0.222 3.738 3.960 0.000 0.000 0.287 493 G HA3 -0.222 3.738 3.960 0.000 0.000 0.287 493 G C -0.047 174.713 174.900 -0.234 0.000 1.075 493 G CA 0.012 44.768 45.100 -0.573 0.000 0.960 493 G HN 0.084 nan 8.290 nan 0.000 0.502 494 V N 0.785 120.669 119.914 -0.050 0.000 2.546 494 V HA 0.388 4.508 4.120 0.000 0.000 0.284 494 V C -1.096 175.069 176.094 0.118 0.000 1.050 494 V CA -1.467 60.885 62.300 0.088 0.000 0.981 494 V CB 1.403 33.319 31.823 0.155 0.000 0.990 494 V HN 0.237 nan 8.190 nan 0.000 0.474 495 P HA 0.111 nan 4.420 nan 0.000 0.266 495 P C -2.454 174.940 177.300 0.156 0.000 1.193 495 P CA -0.660 62.443 63.100 0.005 0.000 0.770 495 P CB -0.190 31.335 31.700 -0.290 0.000 0.836 496 P HA 0.066 nan 4.420 nan 0.000 0.272 496 P C 0.835 178.287 177.300 0.253 0.000 1.240 496 P CA -0.036 63.154 63.100 0.150 0.000 0.791 496 P CB 0.750 32.494 31.700 0.073 0.000 0.978 497 L N 0.807 122.199 121.223 0.281 0.000 2.187 497 L HA -0.198 4.142 4.340 0.000 0.000 0.213 497 L C 2.801 179.854 176.870 0.305 0.000 1.100 497 L CA 1.609 56.657 54.840 0.346 0.000 0.765 497 L CB -0.823 41.356 42.059 0.200 0.000 0.904 497 L HN 0.463 nan 8.230 nan 0.000 0.437 498 R N -0.373 120.243 120.500 0.192 0.000 2.120 498 R HA -0.100 4.240 4.340 0.000 0.000 0.234 498 R C 1.972 178.350 176.300 0.131 0.000 1.123 498 R CA 1.331 57.525 56.100 0.156 0.000 0.975 498 R CB -1.017 29.337 30.300 0.091 0.000 0.866 498 R HN 0.143 nan 8.270 nan 0.000 0.446 499 V N 0.498 120.435 119.914 0.038 0.000 2.358 499 V HA -0.171 3.949 4.120 0.000 0.000 0.246 499 V C 1.971 178.034 176.094 -0.051 0.000 1.047 499 V CA 1.698 63.937 62.300 -0.101 0.000 1.035 499 V CB -0.675 30.960 31.823 -0.313 0.000 0.658 499 V HN 0.369 nan 8.190 nan 0.000 0.452 500 W N 0.269 121.676 121.300 0.179 0.000 2.358 500 W HA -0.140 4.520 4.660 0.000 0.000 0.303 500 W C 2.749 179.483 176.519 0.359 0.000 1.208 500 W CA 1.569 59.064 57.345 0.250 0.000 1.274 500 W CB -0.329 29.273 29.460 0.236 0.000 1.138 500 W HN 0.054 nan 8.180 nan 0.000 0.515 501 R N -0.229 120.625 120.500 0.589 0.000 2.091 501 R HA -0.258 4.082 4.340 0.000 0.000 0.238 501 R C 2.075 178.494 176.300 0.199 0.000 1.136 501 R CA 2.254 58.640 56.100 0.477 0.000 0.959 501 R CB -0.740 29.817 30.300 0.428 0.000 0.856 501 R HN 0.269 nan 8.270 nan 0.000 0.437 502 H N 0.107 119.234 119.070 0.095 0.000 2.293 502 H HA -0.029 4.527 4.556 0.000 0.000 0.300 502 H C 2.115 177.429 175.328 -0.024 0.000 1.082 502 H CA 2.255 58.306 56.048 0.005 0.000 1.308 502 H CB 0.079 29.829 29.762 -0.020 0.000 1.375 502 H HN 0.141 nan 8.280 nan 0.000 0.495 503 R N -0.166 120.384 120.500 0.084 0.000 2.103 503 R HA -0.160 4.180 4.340 0.000 0.000 0.242 503 R C 2.517 178.783 176.300 -0.056 0.000 1.142 503 R CA 1.167 57.276 56.100 0.014 0.000 0.960 503 R CB -0.392 29.952 30.300 0.074 0.000 0.858 503 R HN 0.422 nan 8.270 nan 0.000 0.439 504 A N 1.045 123.865 122.820 0.001 0.000 1.930 504 A HA -0.154 4.166 4.320 0.000 0.000 0.217 504 A C 2.064 179.396 177.584 -0.420 0.000 1.175 504 A CA 1.120 53.030 52.037 -0.213 0.000 0.627 504 A CB -0.319 18.608 19.000 -0.121 0.000 0.815 504 A HN 0.223 nan 8.150 nan 0.000 0.443 505 R N -0.549 119.751 120.500 -0.334 0.000 2.083 505 R HA -0.131 4.209 4.340 0.000 0.000 0.237 505 R C 2.678 178.794 176.300 -0.306 0.000 1.137 505 R CA 1.613 57.519 56.100 -0.323 0.000 0.951 505 R CB -0.439 29.684 30.300 -0.294 0.000 0.851 505 R HN 0.576 nan 8.270 nan 0.000 0.434 506 S N 0.232 115.752 115.700 -0.300 0.000 2.348 506 S HA -0.119 4.351 4.470 0.000 0.000 0.221 506 S C 2.069 176.525 174.600 -0.240 0.000 1.033 506 S CA 1.483 59.540 58.200 -0.239 0.000 1.010 506 S CB -0.222 62.859 63.200 -0.198 0.000 0.891 506 S HN 0.130 nan 8.310 nan 0.000 0.442 507 V N 2.710 122.440 119.914 -0.307 0.000 2.287 507 V HA -0.194 3.926 4.120 0.000 0.000 0.248 507 V C 2.760 178.591 176.094 -0.439 0.000 1.053 507 V CA 2.388 64.462 62.300 -0.376 0.000 1.027 507 V CB -0.923 30.576 31.823 -0.541 0.000 0.646 507 V HN 0.529 nan 8.190 nan 0.000 0.447 508 R N 0.265 120.432 120.500 -0.555 0.000 2.080 508 R HA -0.193 4.147 4.340 0.000 0.000 0.236 508 R C 2.337 178.523 176.300 -0.190 0.000 1.137 508 R CA 1.875 57.765 56.100 -0.350 0.000 0.943 508 R CB -0.538 29.589 30.300 -0.289 0.000 0.846 508 R HN 0.469 nan 8.270 nan 0.000 0.431 509 A N 1.228 123.937 122.820 -0.185 0.000 1.883 509 A HA -0.193 4.127 4.320 0.000 0.000 0.217 509 A C 2.226 179.754 177.584 -0.093 0.000 1.186 509 A CA 1.692 53.654 52.037 -0.126 0.000 0.624 509 A CB -0.531 18.394 19.000 -0.126 0.000 0.822 509 A HN 0.418 nan 8.150 nan 0.000 0.444 510 R N -0.632 119.808 120.500 -0.101 0.000 2.091 510 R HA -0.082 4.258 4.340 0.000 0.000 0.238 510 R C 2.058 178.341 176.300 -0.028 0.000 1.136 510 R CA 1.557 57.622 56.100 -0.060 0.000 0.959 510 R CB -0.535 29.730 30.300 -0.058 0.000 0.856 510 R HN 0.521 nan 8.270 nan 0.000 0.437 511 L N 0.398 121.601 121.223 -0.034 0.000 2.056 511 L HA -0.151 4.189 4.340 0.000 0.000 0.207 511 L C 2.311 179.189 176.870 0.012 0.000 1.078 511 L CA 1.030 55.880 54.840 0.018 0.000 0.749 511 L CB -0.359 41.720 42.059 0.033 0.000 0.901 511 L HN 0.187 nan 8.230 nan 0.000 0.433 512 L N -1.064 120.148 121.223 -0.018 0.000 2.083 512 L HA -0.205 4.135 4.340 0.000 0.000 0.209 512 L C 2.630 179.494 176.870 -0.010 0.000 1.083 512 L CA 0.956 55.785 54.840 -0.017 0.000 0.752 512 L CB -0.497 41.538 42.059 -0.040 0.000 0.899 512 L HN 0.177 nan 8.230 nan 0.000 0.433 513 S N -0.864 114.828 115.700 -0.014 0.000 2.442 513 S HA -0.142 4.328 4.470 0.000 0.000 0.236 513 S C 1.875 176.477 174.600 0.005 0.000 1.007 513 S CA 0.882 59.076 58.200 -0.009 0.000 0.965 513 S CB -0.076 63.115 63.200 -0.016 0.000 0.773 513 S HN 0.443 nan 8.310 nan 0.000 0.504 514 Q N 0.326 120.136 119.800 0.016 0.000 2.389 514 Q HA 0.173 4.513 4.340 0.000 0.000 0.204 514 Q C 1.424 177.442 176.000 0.031 0.000 0.944 514 Q CA 0.535 56.356 55.803 0.030 0.000 0.908 514 Q CB -0.326 28.441 28.738 0.049 0.000 1.002 514 Q HN 0.536 nan 8.270 nan 0.000 0.493 515 G N 0.334 109.149 108.800 0.026 0.000 2.749 515 G HA2 -0.157 3.803 3.960 0.000 0.000 0.242 515 G HA3 -0.157 3.803 3.960 0.000 0.000 0.242 515 G C 0.475 175.398 174.900 0.038 0.000 1.364 515 G CA 0.127 45.242 45.100 0.026 0.000 0.888 515 G HN 0.717 nan 8.290 nan 0.000 0.566 516 G N -1.026 107.795 108.800 0.036 0.000 2.574 516 G HA2 -0.240 3.720 3.960 0.000 0.000 0.282 516 G HA3 -0.240 3.720 3.960 0.000 0.000 0.282 516 G C 1.170 176.101 174.900 0.052 0.000 1.257 516 G CA 1.311 46.435 45.100 0.041 0.000 0.956 516 G HN 1.430 nan 8.290 nan 0.000 0.560 517 R N 0.086 120.621 120.500 0.058 0.000 2.105 517 R HA -0.045 4.295 4.340 0.000 0.000 0.239 517 R C 3.235 179.593 176.300 0.097 0.000 1.135 517 R CA 2.083 58.225 56.100 0.070 0.000 0.967 517 R CB -0.670 29.676 30.300 0.076 0.000 0.861 517 R HN 0.728 nan 8.270 nan 0.000 0.442 518 A N 1.305 124.190 122.820 0.109 0.000 1.883 518 A HA -0.174 4.146 4.320 0.000 0.000 0.217 518 A C 2.392 180.034 177.584 0.097 0.000 1.186 518 A CA 1.862 53.979 52.037 0.133 0.000 0.624 518 A CB -0.664 18.411 19.000 0.124 0.000 0.822 518 A HN 0.414 nan 8.150 nan 0.000 0.444 519 A N -1.244 121.617 122.820 0.068 0.000 1.933 519 A HA -0.079 4.241 4.320 0.000 0.000 0.218 519 A C 2.281 179.900 177.584 0.057 0.000 1.175 519 A CA 2.267 54.332 52.037 0.046 0.000 0.628 519 A CB -1.227 17.792 19.000 0.032 0.000 0.814 519 A HN 0.442 nan 8.150 nan 0.000 0.444 520 T N -0.798 113.804 114.554 0.081 0.000 2.746 520 T HA -0.184 4.167 4.350 0.000 0.000 0.267 520 T C 1.901 176.676 174.700 0.126 0.000 1.039 520 T CA 1.546 63.727 62.100 0.135 0.000 1.142 520 T CB -0.661 68.255 68.868 0.080 0.000 0.866 520 T HN 0.590 nan 8.240 nan 0.000 0.444 521 C N 1.318 120.655 119.300 0.061 0.000 2.413 521 C HA 0.002 4.462 4.460 0.000 0.000 0.276 521 C C 3.097 178.087 174.990 0.000 0.000 1.236 521 C CA 0.602 59.608 59.018 -0.021 0.000 1.735 521 C CB -1.520 26.202 27.740 -0.031 0.000 2.031 521 C HN 0.729 nan 8.230 nan 0.000 0.474 522 G N 0.053 108.896 108.800 0.072 0.000 2.418 522 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 522 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 522 G C 1.620 176.548 174.900 0.047 0.000 1.158 522 G CA 1.200 46.375 45.100 0.124 0.000 0.771 522 G HN 0.649 nan 8.290 nan 0.000 0.545 523 K N -0.766 119.616 120.400 -0.031 0.000 2.002 523 K HA -0.101 4.219 4.320 0.000 0.000 0.209 523 K C 2.233 178.636 176.600 -0.330 0.000 1.048 523 K CA 1.401 57.578 56.287 -0.182 0.000 0.930 523 K CB -0.295 32.075 32.500 -0.216 0.000 0.714 523 K HN 0.444 nan 8.250 nan 0.000 0.438 524 Y N 0.490 120.597 120.300 -0.322 0.000 2.262 524 Y HA 0.014 4.564 4.550 0.000 0.000 0.295 524 Y C 2.052 177.648 175.900 -0.507 0.000 1.121 524 Y CA 0.668 58.377 58.100 -0.652 0.000 1.144 524 Y CB 0.005 37.751 38.460 -1.189 0.000 1.043 524 Y HN -0.055 nan 8.280 nan 0.000 0.528 525 L N -1.601 119.470 121.223 -0.252 0.000 2.201 525 L HA -0.133 4.207 4.340 0.000 0.000 0.212 525 L C 0.659 177.279 176.870 -0.416 0.000 1.105 525 L CA 1.310 55.957 54.840 -0.322 0.000 0.775 525 L CB -0.303 41.336 42.059 -0.699 0.000 0.913 525 L HN 0.204 nan 8.230 nan 0.000 0.440 526 F N -1.679 118.251 119.950 -0.033 0.000 2.698 526 F HA 0.184 4.711 4.527 0.000 0.000 0.304 526 F C 1.592 177.117 175.800 -0.458 0.000 1.108 526 F CA -0.445 57.354 58.000 -0.334 0.000 1.263 526 F CB -0.522 38.270 39.000 -0.347 0.000 1.013 526 F HN -0.089 nan 8.300 nan 0.000 0.532 527 N N 1.200 119.850 118.700 -0.083 0.000 2.205 527 N HA -0.210 4.530 4.740 0.000 0.000 0.186 527 N C 2.047 177.544 175.510 -0.020 0.000 1.015 527 N CA 1.852 54.859 53.050 -0.072 0.000 0.862 527 N CB -0.208 38.252 38.487 -0.045 0.000 0.986 527 N HN 0.527 nan 8.380 nan 0.000 0.429 528 W N -0.265 121.085 121.300 0.082 0.000 2.392 528 W HA 0.037 4.697 4.660 0.000 0.000 0.279 528 W C 1.439 178.018 176.519 0.102 0.000 1.225 528 W CA 0.802 58.205 57.345 0.095 0.000 1.233 528 W CB -0.923 28.606 29.460 0.115 0.000 1.122 528 W HN 0.059 nan 8.180 nan 0.000 0.561 529 A N 1.548 123.962 122.820 -0.676 0.000 2.016 529 A HA 0.131 4.451 4.320 0.000 0.000 0.217 529 A C 1.209 178.642 177.584 -0.253 0.000 1.162 529 A CA 1.204 52.825 52.037 -0.693 0.000 0.662 529 A CB -0.931 17.413 19.000 -1.094 0.000 0.812 529 A HN 0.128 nan 8.150 nan 0.000 0.450 530 V N -2.950 116.851 119.914 -0.188 0.000 2.644 530 V HA 0.376 4.496 4.120 0.000 0.000 0.295 530 V C 0.762 176.828 176.094 -0.047 0.000 1.053 530 V CA -0.730 61.504 62.300 -0.110 0.000 0.987 530 V CB 1.351 33.104 31.823 -0.116 0.000 1.006 530 V HN 0.313 nan 8.190 nan 0.000 0.472 531 K N 0.905 121.285 120.400 -0.033 0.000 2.116 531 K HA 0.023 4.343 4.320 0.000 0.000 0.203 531 K C 0.984 177.571 176.600 -0.022 0.000 1.052 531 K CA 1.291 57.570 56.287 -0.014 0.000 0.952 531 K CB 0.088 32.583 32.500 -0.008 0.000 0.729 531 K HN 0.787 nan 8.250 nan 0.000 0.446 532 T N 2.572 117.106 114.554 -0.033 0.000 2.781 532 T HA 0.165 4.515 4.350 0.000 0.000 0.305 532 T C -0.944 173.729 174.700 -0.046 0.000 1.001 532 T CA -0.751 61.327 62.100 -0.036 0.000 0.950 532 T CB 0.266 69.114 68.868 -0.034 0.000 0.955 532 T HN -0.014 nan 8.240 nan 0.000 0.471 533 K N 4.305 124.680 120.400 -0.042 0.000 2.156 533 K HA 0.439 4.759 4.320 0.000 0.000 0.271 533 K C -0.466 176.097 176.600 -0.062 0.000 0.995 533 K CA -1.012 55.245 56.287 -0.050 0.000 0.890 533 K CB 1.417 33.900 32.500 -0.029 0.000 1.073 533 K HN 0.315 nan 8.250 nan 0.000 0.454 534 L N 2.310 123.479 121.223 -0.089 0.000 2.439 534 L HA 0.101 4.441 4.340 0.000 0.000 0.269 534 L C 0.323 177.127 176.870 -0.110 0.000 1.179 534 L CA 0.219 54.993 54.840 -0.110 0.000 0.828 534 L CB 0.111 42.075 42.059 -0.157 0.000 1.106 534 L HN 0.504 nan 8.230 nan 0.000 0.467 535 K N 2.416 122.760 120.400 -0.094 0.000 2.234 535 K HA 0.512 4.832 4.320 0.000 0.000 0.282 535 K C -1.248 175.285 176.600 -0.111 0.000 1.039 535 K CA 0.063 56.307 56.287 -0.071 0.000 0.928 535 K CB 0.388 32.866 32.500 -0.036 0.000 1.039 535 K HN 0.454 nan 8.250 nan 0.000 0.470 536 L N 4.155 125.329 121.223 -0.081 0.000 2.307 536 L HA 0.486 4.826 4.340 0.000 0.000 0.284 536 L C -0.015 176.920 176.870 0.108 0.000 1.023 536 L CA -0.795 53.989 54.840 -0.094 0.000 0.810 536 L CB 1.739 43.741 42.059 -0.094 0.000 1.231 536 L HN 0.831 nan 8.230 nan 0.000 0.423 537 T N 0.186 114.859 114.554 0.198 0.000 2.887 537 T HA 0.579 4.929 4.350 0.000 0.000 0.288 537 T C -2.734 172.095 174.700 0.214 0.000 1.021 537 T CA -2.437 59.769 62.100 0.176 0.000 1.000 537 T CB 1.803 70.735 68.868 0.106 0.000 1.034 537 T HN 0.167 nan 8.240 nan 0.000 0.467 538 P HA 0.118 nan 4.420 nan 0.000 0.261 538 P C -0.441 176.872 177.300 0.022 0.000 1.165 538 P CA 0.129 63.268 63.100 0.065 0.000 0.759 538 P CB 0.005 31.731 31.700 0.044 0.000 0.772 539 I N 6.752 127.285 120.570 -0.063 0.000 2.471 539 I HA 0.081 4.251 4.170 0.000 0.000 0.286 539 I C -1.132 174.953 176.117 -0.053 0.000 1.079 539 I CA -1.627 59.612 61.300 -0.102 0.000 1.398 539 I CB 0.890 38.749 38.000 -0.234 0.000 1.403 539 I HN 0.339 nan 8.210 nan 0.000 0.530 540 P HA -0.147 nan 4.420 nan 0.000 0.218 540 P C 1.199 178.482 177.300 -0.028 0.000 1.149 540 P CA 0.824 63.912 63.100 -0.020 0.000 0.817 540 P CB 0.247 31.943 31.700 -0.008 0.000 0.785 541 A N -0.327 122.470 122.820 -0.037 0.000 2.167 541 A HA 0.160 4.480 4.320 0.000 0.000 0.214 541 A C 2.181 179.734 177.584 -0.051 0.000 1.151 541 A CA 1.175 53.189 52.037 -0.038 0.000 0.735 541 A CB -1.187 17.794 19.000 -0.033 0.000 0.802 541 A HN 0.179 nan 8.150 nan 0.000 0.467 542 A N 0.556 123.340 122.820 -0.060 0.000 1.933 542 A HA -0.041 4.279 4.320 0.000 0.000 0.218 542 A C 1.938 179.479 177.584 -0.072 0.000 1.175 542 A CA 1.633 53.628 52.037 -0.070 0.000 0.628 542 A CB -0.729 18.232 19.000 -0.066 0.000 0.814 542 A HN 1.012 nan 8.150 nan 0.000 0.444 543 S N -1.459 114.207 115.700 -0.056 0.000 3.149 543 S HA 0.421 4.891 4.470 0.000 0.000 0.228 543 S C 0.406 174.976 174.600 -0.050 0.000 1.393 543 S CA 0.108 58.275 58.200 -0.054 0.000 1.224 543 S CB 0.487 63.663 63.200 -0.039 0.000 1.112 543 S HN 0.616 nan 8.310 nan 0.000 0.502 544 Q N 0.019 119.783 119.800 -0.059 0.000 2.104 544 Q HA 0.379 4.719 4.340 0.000 0.000 0.240 544 Q C -0.425 175.539 176.000 -0.060 0.000 0.743 544 Q CA -0.079 55.694 55.803 -0.049 0.000 0.920 544 Q CB 0.476 29.192 28.738 -0.036 0.000 1.198 544 Q HN 0.593 nan 8.270 nan 0.000 0.465 545 L N 2.352 123.522 121.223 -0.088 0.000 2.367 545 L HA 0.176 4.516 4.340 0.000 0.000 0.275 545 L C -0.084 176.700 176.870 -0.143 0.000 1.129 545 L CA -0.241 54.530 54.840 -0.115 0.000 0.839 545 L CB 0.617 42.577 42.059 -0.165 0.000 1.133 545 L HN 0.031 nan 8.230 nan 0.000 0.453 546 D N 3.499 123.830 120.400 -0.116 0.000 2.435 546 D HA 0.111 4.751 4.640 0.000 0.000 0.230 546 D C 0.293 176.471 176.300 -0.204 0.000 1.215 546 D CA -0.073 53.860 54.000 -0.113 0.000 0.947 546 D CB 0.963 41.734 40.800 -0.048 0.000 1.048 546 D HN 0.238 nan 8.370 nan 0.000 0.512 547 L N 2.454 123.487 121.223 -0.317 0.000 2.640 547 L HA 0.101 4.441 4.340 0.000 0.000 0.230 547 L C 0.876 177.578 176.870 -0.279 0.000 1.123 547 L CA 0.076 54.548 54.840 -0.613 0.000 0.900 547 L CB -0.479 41.150 42.059 -0.717 0.000 1.146 547 L HN 0.263 nan 8.230 nan 0.000 0.484 548 S N -0.959 114.678 115.700 -0.104 0.000 2.549 548 S HA 0.472 4.942 4.470 0.000 0.000 0.283 548 S C 1.343 175.981 174.600 0.063 0.000 1.320 548 S CA 0.174 58.374 58.200 -0.000 0.000 1.058 548 S CB 1.065 64.261 63.200 -0.008 0.000 0.882 548 S HN 0.561 nan 8.310 nan 0.000 0.498 549 G N 2.384 111.243 108.800 0.098 0.000 2.234 549 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 549 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 549 G C 0.539 175.569 174.900 0.217 0.000 0.997 549 G CA 0.263 45.411 45.100 0.081 0.000 0.623 549 G HN 0.682 nan 8.290 nan 0.000 0.514 550 W N 0.347 121.560 121.300 -0.146 0.000 2.379 550 W HA 0.433 5.093 4.660 -0.000 0.000 0.307 550 W C 1.165 177.288 176.519 -0.661 0.000 1.200 550 W CA 1.429 58.464 57.345 -0.518 0.000 1.297 550 W CB -0.331 28.616 29.460 -0.854 0.000 1.140 550 W HN 0.205 nan 8.180 nan 0.000 0.507 551 F N -0.831 119.313 119.950 0.323 0.000 2.523 551 F HA 0.306 4.833 4.527 -0.000 0.000 0.322 551 F C 0.488 176.431 175.800 0.238 0.000 1.361 551 F CA -0.451 57.733 58.000 0.307 0.000 1.151 551 F CB -0.127 39.015 39.000 0.238 0.000 1.391 551 F HN -0.402 nan 8.300 nan 0.000 0.566 552 V N 0.037 120.161 119.914 0.349 0.000 2.854 552 V HA 0.610 4.730 4.120 0.000 0.000 0.236 552 V C 0.902 177.153 176.094 0.262 0.000 1.157 552 V CA 0.682 63.132 62.300 0.250 0.000 1.187 552 V CB 0.503 32.446 31.823 0.201 0.000 0.949 552 V HN 0.431 nan 8.190 nan 0.000 0.488 553 A N -0.759 122.198 122.820 0.228 0.000 2.602 553 A HA 0.789 5.109 4.320 0.000 0.000 0.290 553 A C -0.297 177.021 177.584 -0.442 0.000 1.114 553 A CA 0.082 52.112 52.037 -0.011 0.000 0.683 553 A CB 1.105 19.954 19.000 -0.252 0.000 1.281 553 A HN 0.401 nan 8.150 nan 0.000 0.416 554 G N -1.391 106.832 108.800 -0.962 0.000 2.389 554 G HA2 0.550 4.510 3.960 0.000 0.000 0.317 554 G HA3 0.550 4.510 3.960 0.000 0.000 0.317 554 G C -0.948 173.311 174.900 -1.068 0.000 1.137 554 G CA -0.117 44.088 45.100 -1.491 0.000 0.870 554 G HN 0.613 nan 8.290 nan 0.000 0.496 555 Y N 0.602 120.696 120.300 -0.345 0.000 2.777 555 Y HA 0.287 4.838 4.550 0.000 0.000 0.248 555 Y C 1.266 177.091 175.900 -0.125 0.000 1.127 555 Y CA -0.771 57.226 58.100 -0.172 0.000 1.149 555 Y CB 0.532 38.915 38.460 -0.128 0.000 1.230 555 Y HN 0.512 nan 8.280 nan 0.000 0.586 556 S N 0.920 116.592 115.700 -0.046 0.000 2.596 556 S HA 0.297 4.768 4.470 0.000 0.000 0.298 556 S C 1.457 176.080 174.600 0.038 0.000 1.255 556 S CA 1.533 59.739 58.200 0.009 0.000 1.083 556 S CB -0.045 63.167 63.200 0.019 0.000 0.837 556 S HN 1.086 nan 8.310 nan 0.000 0.499 557 G N 3.582 112.406 108.800 0.041 0.000 2.184 557 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 557 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 557 G C 0.814 175.749 174.900 0.058 0.000 0.975 557 G CA 0.381 45.511 45.100 0.050 0.000 0.642 557 G HN 1.367 nan 8.290 nan 0.000 0.536 558 G N -0.140 108.699 108.800 0.065 0.000 2.985 558 G HA2 0.380 4.340 3.960 0.000 0.000 0.209 558 G HA3 0.380 4.340 3.960 0.000 0.000 0.209 558 G C 0.499 175.430 174.900 0.050 0.000 1.165 558 G CA 1.137 46.295 45.100 0.096 0.000 0.776 558 G HN 1.236 nan 8.290 nan 0.000 0.541 559 D N -0.466 119.931 120.400 -0.006 0.000 2.699 559 D HA -0.165 4.475 4.640 0.000 0.000 0.239 559 D C -0.105 176.137 176.300 -0.095 0.000 1.136 559 D CA 0.348 54.319 54.000 -0.048 0.000 0.668 559 D CB -1.179 39.610 40.800 -0.019 0.000 1.060 559 D HN 0.106 nan 8.370 nan 0.000 0.429 560 I N 1.273 121.742 120.570 -0.168 0.000 2.441 560 I HA 0.373 4.543 4.170 0.000 0.000 0.295 560 I C -0.088 175.792 176.117 -0.395 0.000 0.994 560 I CA -0.776 60.314 61.300 -0.350 0.000 1.144 560 I CB 1.260 38.889 38.000 -0.620 0.000 1.314 560 I HN 0.106 nan 8.210 nan 0.000 0.445 561 Y N 5.725 125.702 120.300 -0.540 0.000 2.361 561 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 561 Y C -0.548 175.055 175.900 -0.496 0.000 0.965 561 Y CA -0.349 57.455 58.100 -0.494 0.000 1.091 561 Y CB 1.191 39.466 38.460 -0.309 0.000 1.182 561 Y HN 0.631 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.451 119.070 -1.031 0.000 2.539 562 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 562 H CA 0.000 55.561 56.048 -0.811 0.000 1.023 562 H CB 0.000 29.222 29.762 -0.900 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496