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 3cvk_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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 M N 3.190 122.761 119.600 -0.049 0.000 2.188 2 M HA 0.279 4.759 4.480 0.000 0.000 0.354 2 M C 1.875 178.083 176.300 -0.153 0.000 1.342 2 M CA -0.078 55.181 55.300 -0.067 0.000 1.117 2 M CB 0.637 33.211 32.600 -0.043 0.000 1.670 2 M HN 1.052 nan 8.290 nan 0.000 0.466 3 S N 3.332 118.891 115.700 -0.235 0.000 2.387 3 S HA -0.122 4.348 4.470 0.000 0.000 0.230 3 S C 0.188 174.423 174.600 -0.609 0.000 1.035 3 S CA 1.081 59.031 58.200 -0.416 0.000 1.014 3 S CB -0.220 62.660 63.200 -0.533 0.000 0.836 3 S HN 0.647 nan 8.310 nan 0.000 0.466 4 Y N -0.282 119.834 120.300 -0.307 0.000 2.562 4 Y HA 0.566 5.116 4.550 0.000 0.000 0.345 4 Y C -0.286 175.281 175.900 -0.554 0.000 1.045 4 Y CA -0.996 56.785 58.100 -0.532 0.000 1.028 4 Y CB 2.200 40.160 38.460 -0.832 0.000 1.297 4 Y HN -0.159 nan 8.280 nan 0.000 0.463 5 T N 1.843 116.132 114.554 -0.442 0.000 2.841 5 T HA 0.349 4.699 4.350 0.000 0.000 0.285 5 T C -1.379 173.082 174.700 -0.399 0.000 0.991 5 T CA -0.727 61.183 62.100 -0.316 0.000 0.966 5 T CB 0.378 69.179 68.868 -0.112 0.000 0.962 5 T HN 0.434 nan 8.240 nan 0.000 0.438 6 W N 1.775 123.127 121.300 0.086 0.000 2.520 6 W HA 0.367 5.027 4.660 0.000 0.000 0.323 6 W C 1.662 178.207 176.519 0.042 0.000 1.062 6 W CA -0.952 56.427 57.345 0.056 0.000 1.215 6 W CB 1.131 30.605 29.460 0.023 0.000 1.340 6 W HN 0.778 nan 8.180 nan 0.000 0.516 7 T N -1.526 113.204 114.554 0.294 0.000 3.014 7 T HA 0.214 4.564 4.350 0.000 0.000 0.263 7 T C 1.545 176.330 174.700 0.141 0.000 1.078 7 T CA 1.106 63.309 62.100 0.171 0.000 1.135 7 T CB -0.131 68.816 68.868 0.131 0.000 0.895 7 T HN 1.114 nan 8.240 nan 0.000 0.480 8 G N 1.135 110.025 108.800 0.151 0.000 2.218 8 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 8 G HA3 0.041 4.001 3.960 0.000 0.000 0.216 8 G C 0.341 175.264 174.900 0.038 0.000 0.994 8 G CA -0.114 45.029 45.100 0.071 0.000 0.637 8 G HN 1.136 nan 8.290 nan 0.000 0.505 9 A N 1.089 123.943 122.820 0.057 0.000 2.462 9 A HA 0.639 4.959 4.320 0.000 0.000 0.243 9 A C 0.917 178.506 177.584 0.008 0.000 1.076 9 A CA 0.104 52.162 52.037 0.035 0.000 0.773 9 A CB 0.172 19.202 19.000 0.049 0.000 1.010 9 A HN 0.878 nan 8.150 nan 0.000 0.493 10 L N 1.730 122.945 121.223 -0.014 0.000 2.473 10 L HA 0.175 4.515 4.340 0.000 0.000 0.268 10 L C 0.065 176.913 176.870 -0.037 0.000 1.215 10 L CA -0.057 54.757 54.840 -0.043 0.000 0.823 10 L CB 0.329 42.367 42.059 -0.035 0.000 1.099 10 L HN 0.554 nan 8.230 nan 0.000 0.483 11 I N 1.288 121.816 120.570 -0.069 0.000 2.352 11 I HA 0.130 4.300 4.170 0.000 0.000 0.290 11 I C 0.393 176.496 176.117 -0.023 0.000 1.036 11 I CA 0.001 61.275 61.300 -0.043 0.000 1.336 11 I CB 1.016 38.971 38.000 -0.075 0.000 1.407 11 I HN 0.628 nan 8.210 nan 0.000 0.497 12 T N 4.692 119.244 114.554 -0.003 0.000 2.888 12 T HA 0.628 4.978 4.350 0.000 0.000 0.284 12 T C -2.571 172.139 174.700 0.017 0.000 1.017 12 T CA -2.108 59.995 62.100 0.004 0.000 1.022 12 T CB 1.911 70.782 68.868 0.004 0.000 1.013 12 T HN 0.241 nan 8.240 nan 0.000 0.465 13 P HA 0.384 nan 4.420 nan 0.000 0.278 13 P C 0.114 177.433 177.300 0.031 0.000 1.258 13 P CA -0.706 62.413 63.100 0.031 0.000 0.811 13 P CB 1.234 32.953 31.700 0.032 0.000 1.063 14 C N 0.608 119.931 119.300 0.038 0.000 2.524 14 C HA 0.406 4.866 4.460 0.000 0.000 0.284 14 C C 1.482 176.489 174.990 0.028 0.000 1.346 14 C CA 1.074 60.112 59.018 0.033 0.000 1.739 14 C CB -0.634 27.131 27.740 0.042 0.000 2.119 14 C HN 0.686 nan 8.230 nan 0.000 0.501 15 A N -0.086 122.754 122.820 0.033 0.000 2.392 15 A HA 0.796 5.116 4.320 0.000 0.000 0.283 15 A C -0.292 177.315 177.584 0.039 0.000 1.197 15 A CA 0.172 52.229 52.037 0.033 0.000 0.895 15 A CB -0.050 18.970 19.000 0.034 0.000 1.400 15 A HN 0.538 nan 8.150 nan 0.000 0.461 16 A N -0.146 122.699 122.820 0.042 0.000 2.425 16 A HA 0.518 4.838 4.320 0.000 0.000 0.249 16 A C -0.072 177.553 177.584 0.069 0.000 1.084 16 A CA 0.047 52.114 52.037 0.050 0.000 0.781 16 A CB -0.233 18.795 19.000 0.047 0.000 1.019 16 A HN 0.681 nan 8.150 nan 0.000 0.490 17 E N 1.118 121.365 120.200 0.078 0.000 2.195 17 E HA 0.395 4.745 4.350 0.000 0.000 0.271 17 E C -1.113 175.571 176.600 0.140 0.000 0.923 17 E CA -0.488 55.974 56.400 0.103 0.000 0.790 17 E CB 1.868 31.618 29.700 0.084 0.000 1.155 17 E HN 0.722 nan 8.360 nan 0.000 0.402 18 E N 1.008 121.338 120.200 0.217 0.000 2.133 18 E HA 0.124 4.474 4.350 0.000 0.000 0.274 18 E C 0.137 176.971 176.600 0.391 0.000 0.930 18 E CA -0.195 56.379 56.400 0.291 0.000 0.770 18 E CB 1.387 31.298 29.700 0.351 0.000 1.104 18 E HN 0.556 nan 8.360 nan 0.000 0.403 19 S N 2.919 118.802 115.700 0.305 0.000 2.441 19 S HA 0.065 4.535 4.470 0.000 0.000 0.224 19 S C 0.752 175.610 174.600 0.429 0.000 1.043 19 S CA 0.094 58.496 58.200 0.337 0.000 0.948 19 S CB 0.199 63.538 63.200 0.233 0.000 0.810 19 S HN 0.210 nan 8.310 nan 0.000 0.504 20 K N 2.108 122.682 120.400 0.291 0.000 2.322 20 K HA 0.270 4.590 4.320 0.000 0.000 0.283 20 K C -0.476 176.166 176.600 0.069 0.000 1.042 20 K CA -0.573 55.836 56.287 0.203 0.000 0.958 20 K CB 1.053 33.612 32.500 0.099 0.000 0.984 20 K HN 0.301 nan 8.250 nan 0.000 0.473 21 L N 5.647 126.915 121.223 0.075 0.000 2.660 21 L HA -0.018 4.322 4.340 0.000 0.000 0.272 21 L C -2.255 174.361 176.870 -0.423 0.000 1.194 21 L CA -0.518 54.172 54.840 -0.250 0.000 0.945 21 L CB -0.308 41.753 42.059 0.002 0.000 1.212 21 L HN 0.388 nan 8.230 nan 0.000 0.490 22 P HA 0.191 nan 4.420 nan 0.000 0.271 22 P C -0.977 176.094 177.300 -0.383 0.000 1.216 22 P CA 0.012 62.812 63.100 -0.499 0.000 0.771 22 P CB 0.544 31.879 31.700 -0.608 0.000 0.864 23 I N 3.273 123.681 120.570 -0.269 0.000 2.465 23 I HA 0.376 4.546 4.170 0.000 0.000 0.291 23 I C 0.393 176.416 176.117 -0.156 0.000 1.014 23 I CA -0.702 60.450 61.300 -0.248 0.000 1.093 23 I CB 1.407 39.269 38.000 -0.229 0.000 1.267 23 I HN 0.470 nan 8.210 nan 0.000 0.431 24 N N 4.372 122.991 118.700 -0.134 0.000 3.283 24 N HA 0.456 5.196 4.740 0.000 0.000 0.338 24 N C 0.418 175.895 175.510 -0.055 0.000 1.517 24 N CA -0.438 52.564 53.050 -0.081 0.000 0.733 24 N CB 0.718 39.160 38.487 -0.075 0.000 1.797 24 N HN 0.374 nan 8.380 nan 0.000 0.637 25 A N -0.521 122.277 122.820 -0.037 0.000 2.121 25 A HA 0.112 4.432 4.320 0.000 0.000 0.218 25 A C 1.792 179.365 177.584 -0.019 0.000 1.154 25 A CA 0.897 52.921 52.037 -0.023 0.000 0.679 25 A CB -0.890 18.097 19.000 -0.021 0.000 0.795 25 A HN 0.534 nan 8.150 nan 0.000 0.458 26 L N -1.427 119.781 121.223 -0.026 0.000 2.477 26 L HA 0.041 4.381 4.340 0.000 0.000 0.220 26 L C 2.503 179.396 176.870 0.038 0.000 1.106 26 L CA 0.425 55.262 54.840 -0.005 0.000 0.851 26 L CB -0.088 41.945 42.059 -0.044 0.000 0.994 26 L HN 0.215 nan 8.230 nan 0.000 0.462 27 S N 0.537 116.231 115.700 -0.010 0.000 2.353 27 S HA -0.180 4.290 4.470 0.000 0.000 0.222 27 S C 1.758 176.389 174.600 0.050 0.000 1.035 27 S CA 1.619 59.798 58.200 -0.036 0.000 1.025 27 S CB -0.265 62.818 63.200 -0.195 0.000 0.902 27 S HN 0.459 nan 8.310 nan 0.000 0.440 28 N N 1.480 120.237 118.700 0.095 0.000 2.205 28 N HA -0.087 4.653 4.740 0.000 0.000 0.186 28 N C 1.960 177.506 175.510 0.059 0.000 1.015 28 N CA 1.413 54.542 53.050 0.131 0.000 0.862 28 N CB -0.631 37.916 38.487 0.099 0.000 0.986 28 N HN 0.580 nan 8.380 nan 0.000 0.429 29 S N -0.026 115.700 115.700 0.044 0.000 2.419 29 S HA -0.098 4.372 4.470 0.000 0.000 0.233 29 S C 1.859 176.497 174.600 0.062 0.000 1.016 29 S CA 0.649 58.857 58.200 0.013 0.000 0.974 29 S CB -0.332 62.886 63.200 0.031 0.000 0.786 29 S HN 0.219 nan 8.310 nan 0.000 0.492 30 L N 1.060 122.336 121.223 0.087 0.000 2.168 30 L HA 0.545 4.885 4.340 0.000 0.000 0.203 30 L C 0.305 177.237 176.870 0.104 0.000 1.078 30 L CA 0.914 55.791 54.840 0.062 0.000 0.780 30 L CB -0.134 41.719 42.059 -0.344 0.000 0.939 30 L HN 0.678 nan 8.230 nan 0.000 0.451 31 L N -4.435 116.834 121.223 0.078 0.000 2.612 31 L HA 0.475 4.815 4.340 0.000 0.000 0.256 31 L C -0.068 176.853 176.870 0.086 0.000 0.949 31 L CA -0.855 54.021 54.840 0.061 0.000 0.867 31 L CB 1.219 43.320 42.059 0.071 0.000 1.417 31 L HN -0.261 nan 8.230 nan 0.000 0.414 32 R N 0.180 120.611 120.500 -0.115 0.000 2.175 32 R HA 0.184 4.524 4.340 0.000 0.000 0.202 32 R C 0.171 176.291 176.300 -0.300 0.000 1.018 32 R CA 0.705 56.659 56.100 -0.243 0.000 1.029 32 R CB -0.345 29.801 30.300 -0.257 0.000 0.959 32 R HN 0.762 nan 8.270 nan 0.000 0.480 33 H N 0.855 119.891 119.070 -0.057 0.000 2.855 33 H HA 0.141 4.697 4.556 -0.000 0.000 0.238 33 H C 0.642 176.021 175.328 0.085 0.000 1.847 33 H CA -0.194 55.835 56.048 -0.033 0.000 1.368 33 H CB -0.218 29.552 29.762 0.014 0.000 1.758 33 H HN 0.348 nan 8.280 nan 0.000 0.546 34 H N 0.728 119.886 119.070 0.146 0.000 2.421 34 H HA -0.134 4.422 4.556 0.000 0.000 0.298 34 H C 1.464 176.865 175.328 0.121 0.000 1.087 34 H CA 0.798 56.908 56.048 0.104 0.000 1.330 34 H CB 0.291 30.089 29.762 0.061 0.000 1.388 34 H HN 0.562 nan 8.280 nan 0.000 0.526 35 N N 0.126 118.958 118.700 0.221 0.000 2.309 35 N HA -0.104 4.636 4.740 0.000 0.000 0.182 35 N C 1.436 177.053 175.510 0.179 0.000 1.018 35 N CA 0.666 53.816 53.050 0.167 0.000 0.876 35 N CB 0.082 38.629 38.487 0.100 0.000 0.972 35 N HN 0.222 nan 8.380 nan 0.000 0.434 36 M N 0.238 119.952 119.600 0.190 0.000 2.267 36 M HA -0.009 4.471 4.480 0.000 0.000 0.263 36 M C 0.093 176.557 176.300 0.274 0.000 1.063 36 M CA 0.715 56.135 55.300 0.201 0.000 1.090 36 M CB -0.650 32.064 32.600 0.190 0.000 1.392 36 M HN -0.136 nan 8.290 nan 0.000 0.422 37 V N 1.260 121.344 119.914 0.283 0.000 2.427 37 V HA 0.306 4.426 4.120 0.000 0.000 0.286 37 V C -0.639 175.697 176.094 0.403 0.000 1.034 37 V CA -0.799 61.681 62.300 0.300 0.000 0.893 37 V CB 0.753 32.728 31.823 0.253 0.000 0.982 37 V HN 0.384 nan 8.190 nan 0.000 0.452 38 Y N 2.698 123.150 120.300 0.253 0.000 2.562 38 Y HA 0.897 5.447 4.550 -0.000 0.000 0.345 38 Y C -0.421 175.575 175.900 0.160 0.000 1.045 38 Y CA -1.462 56.796 58.100 0.263 0.000 1.028 38 Y CB 1.509 40.083 38.460 0.191 0.000 1.297 38 Y HN 0.694 nan 8.280 nan 0.000 0.463 39 A N 2.064 124.928 122.820 0.074 0.000 2.317 39 A HA 0.643 4.963 4.320 0.000 0.000 0.327 39 A C 0.100 177.761 177.584 0.129 0.000 1.178 39 A CA -0.310 51.584 52.037 -0.237 0.000 0.817 39 A CB 0.227 18.839 19.000 -0.647 0.000 1.189 39 A HN 1.086 nan 8.150 nan 0.000 0.489 40 T N 0.321 114.947 114.554 0.121 0.000 2.926 40 T HA 0.519 4.869 4.350 0.000 0.000 0.307 40 T C 0.411 175.175 174.700 0.108 0.000 1.059 40 T CA 0.447 62.676 62.100 0.215 0.000 1.122 40 T CB 0.522 69.531 68.868 0.235 0.000 0.972 40 T HN 1.381 nan 8.240 nan 0.000 0.545 41 T N -1.872 112.746 114.554 0.107 0.000 2.838 41 T HA 0.486 4.836 4.350 0.000 0.000 0.292 41 T C 1.407 176.137 174.700 0.050 0.000 1.113 41 T CA -0.285 61.858 62.100 0.071 0.000 1.008 41 T CB 1.176 70.091 68.868 0.079 0.000 1.259 41 T HN 0.746 nan 8.240 nan 0.000 0.520 42 S N 0.034 115.755 115.700 0.034 0.000 2.440 42 S HA -0.172 4.298 4.470 0.000 0.000 0.238 42 S C 1.904 176.502 174.600 -0.003 0.000 1.010 42 S CA 0.741 58.947 58.200 0.010 0.000 0.972 42 S CB -0.658 62.547 63.200 0.008 0.000 0.774 42 S HN 0.697 nan 8.310 nan 0.000 0.501 43 R N 2.007 122.514 120.500 0.012 0.000 2.139 43 R HA -0.061 4.279 4.340 0.000 0.000 0.243 43 R C 2.451 178.744 176.300 -0.012 0.000 1.145 43 R CA 1.661 57.763 56.100 0.003 0.000 0.976 43 R CB -0.545 29.767 30.300 0.019 0.000 0.866 43 R HN 0.743 nan 8.270 nan 0.000 0.449 44 S N -1.410 114.288 115.700 -0.004 0.000 2.577 44 S HA 0.278 4.748 4.470 0.000 0.000 0.219 44 S C 1.722 176.296 174.600 -0.042 0.000 0.962 44 S CA 0.118 58.308 58.200 -0.016 0.000 0.921 44 S CB 0.824 64.030 63.200 0.010 0.000 0.789 44 S HN 0.280 nan 8.310 nan 0.000 0.497 45 A N 2.013 124.797 122.820 -0.059 0.000 1.972 45 A HA 0.190 4.510 4.320 0.000 0.000 0.219 45 A C 2.228 179.702 177.584 -0.183 0.000 1.169 45 A CA 1.445 53.419 52.037 -0.105 0.000 0.635 45 A CB -1.542 17.395 19.000 -0.107 0.000 0.810 45 A HN 0.639 nan 8.150 nan 0.000 0.446 46 G N -0.482 108.215 108.800 -0.172 0.000 2.432 46 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 46 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 46 G C 1.346 176.143 174.900 -0.171 0.000 1.135 46 G CA 1.099 46.072 45.100 -0.211 0.000 0.767 46 G HN 0.389 nan 8.290 nan 0.000 0.550 47 L N -0.056 121.102 121.223 -0.108 0.000 2.156 47 L HA 0.181 4.521 4.340 0.000 0.000 0.208 47 L C 2.693 179.528 176.870 -0.060 0.000 1.095 47 L CA 1.034 55.832 54.840 -0.069 0.000 0.770 47 L CB -0.380 41.651 42.059 -0.045 0.000 0.914 47 L HN 0.105 nan 8.230 nan 0.000 0.439 48 R N -0.126 120.329 120.500 -0.075 0.000 2.066 48 R HA -0.120 4.220 4.340 0.000 0.000 0.232 48 R C 2.209 178.460 176.300 -0.081 0.000 1.131 48 R CA 1.477 57.545 56.100 -0.052 0.000 0.955 48 R CB -0.392 29.881 30.300 -0.045 0.000 0.851 48 R HN 0.402 nan 8.270 nan 0.000 0.432 49 Q N 0.175 119.842 119.800 -0.222 0.000 2.077 49 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 49 Q C 2.030 177.989 176.000 -0.068 0.000 0.989 49 Q CA 2.309 57.916 55.803 -0.328 0.000 0.853 49 Q CB -0.166 28.040 28.738 -0.885 0.000 0.907 49 Q HN 0.322 nan 8.270 nan 0.000 0.418 50 K N 0.696 121.056 120.400 -0.067 0.000 2.063 50 K HA -0.161 4.159 4.320 0.000 0.000 0.208 50 K C 2.019 178.691 176.600 0.120 0.000 1.048 50 K CA 1.254 57.563 56.287 0.038 0.000 0.928 50 K CB -0.032 32.472 32.500 0.006 0.000 0.713 50 K HN 0.069 nan 8.250 nan 0.000 0.442 51 K N 0.428 120.890 120.400 0.103 0.000 2.097 51 K HA -0.094 4.226 4.320 0.000 0.000 0.205 51 K C 1.863 178.646 176.600 0.304 0.000 1.050 51 K CA 1.465 57.850 56.287 0.164 0.000 0.938 51 K CB 0.155 32.721 32.500 0.111 0.000 0.718 51 K HN 0.138 nan 8.250 nan 0.000 0.442 52 V N -2.130 117.931 119.914 0.245 0.000 3.647 52 V HA 0.108 4.228 4.120 0.000 0.000 0.279 52 V C 0.248 176.405 176.094 0.106 0.000 1.314 52 V CA -0.087 62.366 62.300 0.254 0.000 1.125 52 V CB 0.383 32.327 31.823 0.203 0.000 0.907 52 V HN -0.076 nan 8.190 nan 0.000 0.434 53 T N 4.535 119.217 114.554 0.214 0.000 2.762 53 T HA 0.714 5.064 4.350 0.000 0.000 0.303 53 T C -0.731 174.082 174.700 0.188 0.000 0.977 53 T CA 0.005 62.217 62.100 0.186 0.000 0.961 53 T CB 0.014 69.106 68.868 0.373 0.000 0.944 53 T HN 0.605 nan 8.240 nan 0.000 0.481 54 F N -0.255 119.791 119.950 0.160 0.000 2.713 54 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 54 F C -0.888 174.948 175.800 0.060 0.000 1.141 54 F CA -1.724 56.334 58.000 0.096 0.000 0.939 54 F CB 0.832 39.879 39.000 0.079 0.000 1.325 54 F HN 0.197 nan 8.300 nan 0.000 0.453 55 D N 0.952 121.523 120.400 0.285 0.000 2.350 55 D HA 0.420 5.060 4.640 0.000 0.000 0.249 55 D C -0.819 175.623 176.300 0.237 0.000 1.119 55 D CA 0.032 54.133 54.000 0.168 0.000 0.886 55 D CB 0.837 41.702 40.800 0.108 0.000 1.195 55 D HN 0.541 nan 8.370 nan 0.000 0.437 56 R N 2.445 123.032 120.500 0.144 0.000 2.460 56 R HA 0.633 4.973 4.340 0.000 0.000 0.303 56 R C -0.803 175.531 176.300 0.058 0.000 0.968 56 R CA -0.534 55.646 56.100 0.132 0.000 0.889 56 R CB 1.167 31.526 30.300 0.098 0.000 1.123 56 R HN 0.401 nan 8.270 nan 0.000 0.455 57 L N 1.716 122.964 121.223 0.043 0.000 2.362 57 L HA 0.554 4.894 4.340 0.000 0.000 0.271 57 L C -0.428 176.440 176.870 -0.002 0.000 1.002 57 L CA -0.735 54.111 54.840 0.011 0.000 0.818 57 L CB 2.139 44.201 42.059 0.005 0.000 1.298 57 L HN 0.416 nan 8.230 nan 0.000 0.420 58 Q N 1.698 121.486 119.800 -0.020 0.000 2.274 58 Q HA 0.552 4.892 4.340 0.000 0.000 0.268 58 Q C -1.744 174.229 176.000 -0.046 0.000 1.015 58 Q CA -0.469 55.314 55.803 -0.033 0.000 0.775 58 Q CB 3.064 31.767 28.738 -0.059 0.000 1.256 58 Q HN 0.415 nan 8.270 nan 0.000 0.442 59 V N 5.606 125.502 119.914 -0.029 0.000 2.350 59 V HA 0.433 4.553 4.120 0.000 0.000 0.285 59 V C -0.685 175.417 176.094 0.012 0.000 1.014 59 V CA -0.491 61.791 62.300 -0.029 0.000 0.831 59 V CB 1.333 33.134 31.823 -0.036 0.000 1.000 59 V HN 0.659 nan 8.190 nan 0.000 0.433 60 L N 5.800 126.988 121.223 -0.058 0.000 2.298 60 L HA 0.614 4.954 4.340 0.000 0.000 0.284 60 L C -0.217 176.660 176.870 0.012 0.000 1.013 60 L CA -0.608 54.154 54.840 -0.129 0.000 0.824 60 L CB 1.614 43.394 42.059 -0.464 0.000 1.221 60 L HN 0.675 nan 8.230 nan 0.000 0.418 61 D N 0.336 120.822 120.400 0.143 0.000 2.588 61 D HA 0.153 4.793 4.640 0.000 0.000 0.268 61 D C 0.344 176.710 176.300 0.110 0.000 1.176 61 D CA -0.635 53.431 54.000 0.110 0.000 1.080 61 D CB 0.814 41.683 40.800 0.115 0.000 1.186 61 D HN 0.315 nan 8.370 nan 0.000 0.619 62 D N -1.170 119.233 120.400 0.006 0.000 2.117 62 D HA -0.168 4.472 4.640 0.000 0.000 0.197 62 D C 1.754 178.056 176.300 0.003 0.000 0.987 62 D CA 1.135 55.115 54.000 -0.034 0.000 0.829 62 D CB -0.169 40.560 40.800 -0.119 0.000 0.961 62 D HN 0.418 nan 8.370 nan 0.000 0.460 63 H N 0.154 119.281 119.070 0.096 0.000 2.321 63 H HA -0.197 4.359 4.556 0.000 0.000 0.295 63 H C 2.068 177.423 175.328 0.045 0.000 1.102 63 H CA 1.189 57.286 56.048 0.081 0.000 1.266 63 H CB -0.906 28.930 29.762 0.125 0.000 1.363 63 H HN 0.338 nan 8.280 nan 0.000 0.492 64 Y N 1.782 122.110 120.300 0.046 0.000 2.081 64 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 64 Y C 2.742 178.581 175.900 -0.102 0.000 1.163 64 Y CA 1.881 59.877 58.100 -0.173 0.000 1.135 64 Y CB -0.153 38.112 38.460 -0.325 0.000 0.970 64 Y HN -0.011 nan 8.280 nan 0.000 0.498 65 R N -0.047 120.491 120.500 0.064 0.000 2.115 65 R HA -0.138 4.202 4.340 0.000 0.000 0.230 65 R C 1.717 177.981 176.300 -0.060 0.000 1.111 65 R CA 1.316 57.407 56.100 -0.015 0.000 0.976 65 R CB -0.273 30.066 30.300 0.064 0.000 0.870 65 R HN 0.427 nan 8.270 nan 0.000 0.445 66 D N 0.076 120.463 120.400 -0.020 0.000 2.084 66 D HA -0.115 4.525 4.640 0.000 0.000 0.196 66 D C 2.017 178.293 176.300 -0.040 0.000 0.985 66 D CA 1.080 55.076 54.000 -0.008 0.000 0.826 66 D CB -0.322 40.507 40.800 0.048 0.000 0.978 66 D HN -0.051 nan 8.370 nan 0.000 0.456 67 V N 1.343 121.215 119.914 -0.070 0.000 2.255 67 V HA -0.242 3.878 4.120 0.000 0.000 0.247 67 V C 2.545 178.564 176.094 -0.126 0.000 1.051 67 V CA 1.311 63.550 62.300 -0.101 0.000 1.018 67 V CB -0.647 31.080 31.823 -0.160 0.000 0.641 67 V HN 0.137 nan 8.190 nan 0.000 0.445 68 L N 0.824 121.904 121.223 -0.239 0.000 1.997 68 L HA -0.274 4.066 4.340 0.000 0.000 0.216 68 L C 2.526 179.325 176.870 -0.119 0.000 1.074 68 L CA 2.766 57.465 54.840 -0.235 0.000 0.763 68 L CB -0.939 40.901 42.059 -0.364 0.000 0.890 68 L HN 0.434 nan 8.230 nan 0.000 0.434 69 K N -0.578 119.769 120.400 -0.089 0.000 2.032 69 K HA -0.247 4.073 4.320 0.000 0.000 0.209 69 K C 1.928 178.509 176.600 -0.032 0.000 1.048 69 K CA 2.078 58.335 56.287 -0.049 0.000 0.927 69 K CB -0.308 32.172 32.500 -0.033 0.000 0.712 69 K HN 0.561 nan 8.250 nan 0.000 0.441 70 E N 0.327 120.513 120.200 -0.024 0.000 2.058 70 E HA -0.218 4.132 4.350 0.000 0.000 0.194 70 E C 2.161 178.761 176.600 -0.000 0.000 0.997 70 E CA 1.961 58.359 56.400 -0.003 0.000 0.801 70 E CB -0.139 29.569 29.700 0.012 0.000 0.746 70 E HN 0.400 nan 8.360 nan 0.000 0.450 71 M N 0.578 120.176 119.600 -0.003 0.000 2.086 71 M HA -0.189 4.291 4.480 0.000 0.000 0.261 71 M C 2.238 178.520 176.300 -0.030 0.000 1.067 71 M CA 1.462 56.760 55.300 -0.004 0.000 1.116 71 M CB -0.192 32.409 32.600 0.002 0.000 1.348 71 M HN -0.044 nan 8.290 nan 0.000 0.407 72 K N 0.304 120.680 120.400 -0.039 0.000 2.063 72 K HA -0.143 4.177 4.320 0.000 0.000 0.208 72 K C 2.120 178.706 176.600 -0.023 0.000 1.048 72 K CA 1.588 57.853 56.287 -0.036 0.000 0.928 72 K CB -0.330 32.147 32.500 -0.039 0.000 0.713 72 K HN 0.328 nan 8.250 nan 0.000 0.442 73 A N 1.774 124.583 122.820 -0.019 0.000 1.908 73 A HA -0.216 4.104 4.320 0.000 0.000 0.218 73 A C 1.966 179.542 177.584 -0.013 0.000 1.181 73 A CA 1.699 53.729 52.037 -0.012 0.000 0.627 73 A CB -0.306 18.689 19.000 -0.008 0.000 0.818 73 A HN 0.219 nan 8.150 nan 0.000 0.445 74 K N -0.398 119.992 120.400 -0.017 0.000 2.057 74 K HA 0.026 4.346 4.320 0.000 0.000 0.206 74 K C 2.231 178.812 176.600 -0.031 0.000 1.050 74 K CA 1.057 57.330 56.287 -0.024 0.000 0.935 74 K CB -0.294 32.188 32.500 -0.030 0.000 0.715 74 K HN 0.430 nan 8.250 nan 0.000 0.439 75 A N 1.217 124.018 122.820 -0.032 0.000 1.972 75 A HA -0.150 4.170 4.320 0.000 0.000 0.219 75 A C 2.040 179.616 177.584 -0.012 0.000 1.169 75 A CA 1.890 53.911 52.037 -0.027 0.000 0.635 75 A CB -0.611 18.376 19.000 -0.021 0.000 0.810 75 A HN 0.378 nan 8.150 nan 0.000 0.446 76 S N -0.218 115.476 115.700 -0.010 0.000 2.547 76 S HA -0.100 4.370 4.470 0.000 0.000 0.235 76 S C 1.597 176.194 174.600 -0.005 0.000 0.980 76 S CA 1.556 59.754 58.200 -0.003 0.000 0.941 76 S CB -1.029 62.169 63.200 -0.003 0.000 0.763 76 S HN 0.764 nan 8.310 nan 0.000 0.532 77 T N -0.941 113.607 114.554 -0.011 0.000 3.081 77 T HA 0.260 4.610 4.350 0.000 0.000 0.255 77 T C 0.510 175.202 174.700 -0.013 0.000 1.113 77 T CA -0.085 62.008 62.100 -0.011 0.000 1.082 77 T CB -0.473 68.387 68.868 -0.015 0.000 0.939 77 T HN 0.178 nan 8.240 nan 0.000 0.506 78 V N 2.322 122.226 119.914 -0.016 0.000 2.508 78 V HA 0.329 4.449 4.120 0.000 0.000 0.281 78 V C 0.182 176.271 176.094 -0.008 0.000 1.041 78 V CA -0.705 61.584 62.300 -0.019 0.000 1.016 78 V CB 0.807 32.614 31.823 -0.028 0.000 0.984 78 V HN 0.424 nan 8.190 nan 0.000 0.478 79 K N 4.025 124.420 120.400 -0.008 0.000 2.235 79 K HA 0.752 5.072 4.320 0.000 0.000 0.266 79 K C -0.584 176.015 176.600 -0.002 0.000 0.980 79 K CA -0.362 55.925 56.287 -0.000 0.000 0.849 79 K CB 1.396 33.897 32.500 0.001 0.000 1.098 79 K HN 0.836 nan 8.250 nan 0.000 0.445 80 A N 4.016 126.839 122.820 0.005 0.000 2.401 80 A HA 0.508 4.828 4.320 0.000 0.000 0.310 80 A C -1.433 176.163 177.584 0.019 0.000 1.075 80 A CA -0.995 51.046 52.037 0.006 0.000 0.746 80 A CB 1.038 20.036 19.000 -0.004 0.000 1.277 80 A HN 0.838 nan 8.150 nan 0.000 0.425 81 K N 2.258 122.671 120.400 0.023 0.000 2.156 81 K HA 0.721 5.041 4.320 0.000 0.000 0.254 81 K C -1.072 175.548 176.600 0.033 0.000 0.950 81 K CA -0.634 55.668 56.287 0.026 0.000 0.849 81 K CB 1.334 33.845 32.500 0.019 0.000 1.100 81 K HN 0.546 nan 8.250 nan 0.000 0.434 82 L N 2.823 124.062 121.223 0.026 0.000 2.490 82 L HA 0.046 4.386 4.340 0.000 0.000 0.274 82 L C -0.075 176.772 176.870 -0.037 0.000 1.201 82 L CA -0.574 54.267 54.840 0.002 0.000 0.869 82 L CB 0.177 42.223 42.059 -0.020 0.000 1.123 82 L HN 0.526 nan 8.230 nan 0.000 0.484 83 L N 2.795 123.983 121.223 -0.058 0.000 2.350 83 L HA 0.197 4.537 4.340 0.000 0.000 0.275 83 L C 0.562 177.322 176.870 -0.184 0.000 1.099 83 L CA 0.452 55.238 54.840 -0.090 0.000 0.808 83 L CB 1.556 43.570 42.059 -0.075 0.000 1.149 83 L HN 0.725 nan 8.230 nan 0.000 0.442 84 S N 1.708 117.311 115.700 -0.162 0.000 2.593 84 S HA 0.176 4.646 4.470 0.000 0.000 0.269 84 S C 1.387 175.849 174.600 -0.231 0.000 1.334 84 S CA -0.700 57.382 58.200 -0.197 0.000 1.015 84 S CB 0.881 64.004 63.200 -0.129 0.000 0.912 84 S HN 0.359 nan 8.310 nan 0.000 0.541 85 V N 1.956 121.703 119.914 -0.277 0.000 2.278 85 V HA -0.241 3.879 4.120 0.000 0.000 0.251 85 V C 2.646 178.638 176.094 -0.170 0.000 1.062 85 V CA 2.603 64.744 62.300 -0.265 0.000 1.038 85 V CB -1.386 30.262 31.823 -0.292 0.000 0.646 85 V HN 0.894 nan 8.190 nan 0.000 0.447 86 E N 0.050 120.172 120.200 -0.130 0.000 2.058 86 E HA -0.223 4.127 4.350 0.000 0.000 0.194 86 E C 2.177 178.713 176.600 -0.107 0.000 0.997 86 E CA 1.590 57.931 56.400 -0.099 0.000 0.801 86 E CB -0.334 29.321 29.700 -0.075 0.000 0.746 86 E HN 0.704 nan 8.360 nan 0.000 0.450 87 E N 0.077 120.206 120.200 -0.119 0.000 2.106 87 E HA -0.121 4.229 4.350 0.000 0.000 0.192 87 E C 1.978 178.475 176.600 -0.172 0.000 0.984 87 E CA 0.972 57.295 56.400 -0.129 0.000 0.806 87 E CB -0.130 29.500 29.700 -0.117 0.000 0.750 87 E HN 0.286 nan 8.360 nan 0.000 0.458 88 A N 0.558 123.275 122.820 -0.173 0.000 1.898 88 A HA -0.168 4.152 4.320 0.000 0.000 0.216 88 A C 2.378 179.873 177.584 -0.148 0.000 1.181 88 A CA 1.036 52.966 52.037 -0.178 0.000 0.620 88 A CB -0.797 18.110 19.000 -0.155 0.000 0.819 88 A HN 0.369 nan 8.150 nan 0.000 0.442 89 C N 0.018 119.244 119.300 -0.122 0.000 2.413 89 C HA -0.077 4.383 4.460 0.000 0.000 0.277 89 C C 2.531 177.460 174.990 -0.102 0.000 1.265 89 C CA 1.262 60.223 59.018 -0.096 0.000 1.752 89 C CB -0.775 26.913 27.740 -0.087 0.000 1.998 89 C HN 0.486 nan 8.230 nan 0.000 0.489 90 K N 0.972 121.308 120.400 -0.106 0.000 2.362 90 K HA 0.078 4.398 4.320 0.000 0.000 0.200 90 K C 1.477 178.030 176.600 -0.079 0.000 1.046 90 K CA 0.836 57.073 56.287 -0.084 0.000 0.952 90 K CB -0.494 31.964 32.500 -0.070 0.000 0.753 90 K HN 0.536 nan 8.250 nan 0.000 0.466 91 L N 1.005 122.139 121.223 -0.148 0.000 2.591 91 L HA 0.023 4.363 4.340 0.000 0.000 0.228 91 L C 0.316 177.106 176.870 -0.134 0.000 1.133 91 L CA 0.152 54.879 54.840 -0.188 0.000 0.880 91 L CB -0.244 41.578 42.059 -0.395 0.000 1.033 91 L HN -0.097 nan 8.230 nan 0.000 0.450 92 T N 1.794 116.277 114.554 -0.118 0.000 2.794 92 T HA 0.192 4.542 4.350 0.000 0.000 0.296 92 T C -2.310 172.271 174.700 -0.199 0.000 0.949 92 T CA -1.097 60.931 62.100 -0.122 0.000 1.101 92 T CB 0.914 69.724 68.868 -0.097 0.000 0.905 92 T HN -0.144 nan 8.240 nan 0.000 0.516 93 P HA 0.116 nan 4.420 nan 0.000 0.264 93 P C -1.871 175.184 177.300 -0.408 0.000 1.193 93 P CA -1.265 61.616 63.100 -0.365 0.000 0.763 93 P CB 0.199 31.820 31.700 -0.131 0.000 0.810 94 P HA -0.181 nan 4.420 nan 0.000 0.218 94 P C 0.660 177.682 177.300 -0.463 0.000 1.146 94 P CA 1.693 64.469 63.100 -0.539 0.000 0.813 94 P CB -0.119 31.168 31.700 -0.688 0.000 0.778 95 H N -2.067 116.899 119.070 -0.174 0.000 2.487 95 H HA 0.271 4.827 4.556 0.000 0.000 0.290 95 H C 0.545 175.810 175.328 -0.105 0.000 1.081 95 H CA -0.219 55.763 56.048 -0.112 0.000 1.116 95 H CB -0.085 29.625 29.762 -0.086 0.000 1.560 95 H HN 0.063 nan 8.280 nan 0.000 0.548 96 S N 0.849 116.524 115.700 -0.042 0.000 2.579 96 S HA 0.345 4.815 4.470 0.000 0.000 0.275 96 S C 0.642 175.212 174.600 -0.050 0.000 1.345 96 S CA -0.461 57.700 58.200 -0.065 0.000 1.031 96 S CB 0.506 63.658 63.200 -0.080 0.000 0.892 96 S HN 0.487 nan 8.310 nan 0.000 0.529 97 A N 4.264 127.034 122.820 -0.085 0.000 2.566 97 A HA 0.217 4.537 4.320 0.000 0.000 0.245 97 A C 0.614 178.190 177.584 -0.013 0.000 1.056 97 A CA -0.046 51.967 52.037 -0.041 0.000 0.757 97 A CB -0.322 18.652 19.000 -0.043 0.000 0.979 97 A HN 0.861 nan 8.150 nan 0.000 0.508 98 K N 2.355 122.742 120.400 -0.023 0.000 2.276 98 K HA 0.291 4.611 4.320 0.000 0.000 0.259 98 K C 0.293 176.811 176.600 -0.136 0.000 1.001 98 K CA 0.028 56.270 56.287 -0.075 0.000 0.927 98 K CB 0.442 32.901 32.500 -0.068 0.000 0.969 98 K HN 0.426 nan 8.250 nan 0.000 0.490 99 S N 0.574 116.078 115.700 -0.326 0.000 2.576 99 S HA 0.057 4.527 4.470 0.000 0.000 0.276 99 S C 0.625 175.001 174.600 -0.374 0.000 1.339 99 S CA -0.539 57.401 58.200 -0.432 0.000 1.039 99 S CB 0.596 63.125 63.200 -1.118 0.000 0.902 99 S HN 0.679 nan 8.310 nan 0.000 0.516 100 K N 2.643 122.806 120.400 -0.394 0.000 2.442 100 K HA -0.022 4.298 4.320 0.000 0.000 0.198 100 K C -0.127 176.061 176.600 -0.687 0.000 1.042 100 K CA 1.071 57.017 56.287 -0.569 0.000 0.958 100 K CB -0.121 31.919 32.500 -0.767 0.000 0.766 100 K HN 0.603 nan 8.250 nan 0.000 0.474 101 F N 0.195 119.950 119.950 -0.324 0.000 2.925 101 F HA 0.272 4.799 4.527 0.000 0.000 0.302 101 F C 1.164 176.857 175.800 -0.177 0.000 1.189 101 F CA -0.364 57.462 58.000 -0.289 0.000 1.346 101 F CB 0.693 39.366 39.000 -0.544 0.000 0.954 101 F HN 0.087 nan 8.300 nan 0.000 0.506 102 G N 0.008 108.765 108.800 -0.071 0.000 2.175 102 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 102 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 102 G C -0.143 174.820 174.900 0.105 0.000 0.982 102 G CA 0.202 45.322 45.100 0.033 0.000 0.641 102 G HN 0.534 nan 8.290 nan 0.000 0.527 103 Y N -1.359 118.938 120.300 -0.005 0.000 2.634 103 Y HA 0.830 5.380 4.550 -0.000 0.000 0.340 103 Y C 0.452 176.356 175.900 0.007 0.000 1.058 103 Y CA -1.161 56.942 58.100 0.004 0.000 1.081 103 Y CB 0.939 39.408 38.460 0.016 0.000 1.295 103 Y HN 0.568 nan 8.280 nan 0.000 0.487 104 G N -0.426 108.481 108.800 0.178 0.000 2.788 104 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 104 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 104 G C 0.196 175.165 174.900 0.116 0.000 1.305 104 G CA -0.788 44.354 45.100 0.070 0.000 1.005 104 G HN 1.122 nan 8.290 nan 0.000 0.496 105 A N -0.084 122.754 122.820 0.031 0.000 1.883 105 A HA -0.064 4.256 4.320 0.000 0.000 0.217 105 A C 2.262 179.820 177.584 -0.043 0.000 1.186 105 A CA 2.330 54.360 52.037 -0.011 0.000 0.624 105 A CB -0.475 18.479 19.000 -0.076 0.000 0.822 105 A HN 0.505 nan 8.150 nan 0.000 0.444 106 K N 0.204 120.568 120.400 -0.060 0.000 2.103 106 K HA -0.140 4.180 4.320 0.000 0.000 0.207 106 K C 1.491 178.073 176.600 -0.030 0.000 1.048 106 K CA 1.722 57.965 56.287 -0.073 0.000 0.930 106 K CB -0.302 32.156 32.500 -0.070 0.000 0.716 106 K HN 0.531 nan 8.250 nan 0.000 0.444 107 D N -0.523 119.890 120.400 0.022 0.000 2.144 107 D HA -0.118 4.522 4.640 0.000 0.000 0.200 107 D C 1.838 178.140 176.300 0.004 0.000 0.978 107 D CA 0.843 54.862 54.000 0.032 0.000 0.833 107 D CB -0.204 40.658 40.800 0.103 0.000 0.961 107 D HN -0.037 nan 8.370 nan 0.000 0.470 108 V N 1.114 121.050 119.914 0.037 0.000 2.307 108 V HA -0.188 3.932 4.120 0.000 0.000 0.245 108 V C 2.479 178.546 176.094 -0.045 0.000 1.045 108 V CA 1.447 63.748 62.300 0.001 0.000 1.024 108 V CB -0.282 31.581 31.823 0.067 0.000 0.651 108 V HN 0.130 nan 8.190 nan 0.000 0.449 109 R N 0.466 120.929 120.500 -0.062 0.000 2.092 109 R HA -0.098 4.242 4.340 0.000 0.000 0.231 109 R C 1.918 178.178 176.300 -0.068 0.000 1.119 109 R CA 1.464 57.513 56.100 -0.085 0.000 0.970 109 R CB -0.423 29.801 30.300 -0.127 0.000 0.864 109 R HN 0.517 nan 8.270 nan 0.000 0.440 110 N N 0.908 119.573 118.700 -0.058 0.000 2.515 110 N HA -0.004 4.736 4.740 0.000 0.000 0.185 110 N C 0.409 175.892 175.510 -0.046 0.000 1.109 110 N CA 0.465 53.486 53.050 -0.048 0.000 0.903 110 N CB 0.062 38.526 38.487 -0.039 0.000 0.969 110 N HN 0.157 nan 8.380 nan 0.000 0.450 111 L N 0.607 121.798 121.223 -0.053 0.000 3.608 111 L HA -0.210 4.130 4.340 0.000 0.000 0.422 111 L C 0.066 176.903 176.870 -0.056 0.000 1.260 111 L CA -0.070 54.736 54.840 -0.057 0.000 0.889 111 L CB -2.462 39.567 42.059 -0.049 0.000 1.821 111 L HN 0.170 nan 8.230 nan 0.000 0.884 112 S N -1.128 114.536 115.700 -0.061 0.000 2.560 112 S HA 0.272 4.742 4.470 0.000 0.000 0.284 112 S C 1.512 176.066 174.600 -0.076 0.000 1.327 112 S CA -0.059 58.107 58.200 -0.057 0.000 1.055 112 S CB 1.735 64.909 63.200 -0.043 0.000 0.868 112 S HN 0.514 nan 8.310 nan 0.000 0.506 113 S N 2.770 118.437 115.700 -0.054 0.000 2.370 113 S HA -0.189 4.281 4.470 0.000 0.000 0.226 113 S C 1.771 176.331 174.600 -0.066 0.000 1.033 113 S CA 0.985 59.154 58.200 -0.051 0.000 1.011 113 S CB -0.567 62.613 63.200 -0.033 0.000 0.852 113 S HN 0.741 nan 8.310 nan 0.000 0.457 114 K N 1.834 122.193 120.400 -0.069 0.000 2.026 114 K HA -0.002 4.318 4.320 0.000 0.000 0.208 114 K C 2.435 178.884 176.600 -0.252 0.000 1.048 114 K CA 1.465 57.708 56.287 -0.072 0.000 0.929 114 K CB -0.934 31.564 32.500 -0.004 0.000 0.713 114 K HN 0.474 nan 8.250 nan 0.000 0.439 115 A N 0.704 123.248 122.820 -0.461 0.000 1.835 115 A HA -0.134 4.186 4.320 0.000 0.000 0.215 115 A C 2.395 179.709 177.584 -0.450 0.000 1.199 115 A CA 1.947 53.413 52.037 -0.952 0.000 0.615 115 A CB -0.918 17.692 19.000 -0.650 0.000 0.838 115 A HN 0.127 nan 8.150 nan 0.000 0.444 116 V N 0.944 120.732 119.914 -0.210 0.000 2.469 116 V HA -0.310 3.810 4.120 0.000 0.000 0.251 116 V C 2.204 178.341 176.094 0.072 0.000 1.064 116 V CA 2.244 64.509 62.300 -0.058 0.000 1.066 116 V CB -1.232 30.584 31.823 -0.012 0.000 0.667 116 V HN 0.610 nan 8.190 nan 0.000 0.461 117 N N -1.066 117.642 118.700 0.013 0.000 2.106 117 N HA -0.218 4.522 4.740 0.000 0.000 0.188 117 N C 2.003 177.553 175.510 0.067 0.000 1.029 117 N CA 1.255 54.331 53.050 0.045 0.000 0.848 117 N CB -0.233 38.259 38.487 0.009 0.000 1.007 117 N HN 0.611 nan 8.380 nan 0.000 0.423 118 H N 1.428 120.458 119.070 -0.066 0.000 2.321 118 H HA -0.051 4.505 4.556 0.000 0.000 0.300 118 H C 2.145 177.472 175.328 -0.002 0.000 1.087 118 H CA 1.213 57.243 56.048 -0.030 0.000 1.319 118 H CB -0.010 29.783 29.762 0.052 0.000 1.379 118 H HN 0.174 nan 8.280 nan 0.000 0.501 119 I N 0.399 120.917 120.570 -0.087 0.000 2.151 119 I HA -0.325 3.845 4.170 0.000 0.000 0.243 119 I C 2.383 178.435 176.117 -0.107 0.000 1.080 119 I CA 1.674 62.908 61.300 -0.109 0.000 1.339 119 I CB -0.494 37.449 38.000 -0.096 0.000 1.039 119 I HN 0.324 nan 8.210 nan 0.000 0.409 120 H N -0.111 118.925 119.070 -0.057 0.000 2.422 120 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 120 H C 2.485 177.826 175.328 0.021 0.000 1.098 120 H CA 1.881 57.931 56.048 0.002 0.000 1.315 120 H CB 0.005 29.752 29.762 -0.026 0.000 1.382 120 H HN 0.405 nan 8.280 nan 0.000 0.523 121 S N -0.616 115.098 115.700 0.023 0.000 2.425 121 S HA -0.059 4.411 4.470 0.000 0.000 0.225 121 S C 2.184 176.709 174.600 -0.124 0.000 1.024 121 S CA 0.728 58.898 58.200 -0.051 0.000 0.951 121 S CB -0.394 62.747 63.200 -0.098 0.000 0.796 121 S HN 0.151 nan 8.310 nan 0.000 0.498 122 V N 1.124 120.906 119.914 -0.221 0.000 2.307 122 V HA -0.111 4.009 4.120 0.000 0.000 0.245 122 V C 2.262 178.328 176.094 -0.046 0.000 1.045 122 V CA 1.805 63.994 62.300 -0.184 0.000 1.024 122 V CB -1.104 30.588 31.823 -0.218 0.000 0.651 122 V HN 0.722 nan 8.190 nan 0.000 0.449 123 W N 1.509 122.722 121.300 -0.144 0.000 2.354 123 W HA -0.237 4.423 4.660 -0.000 0.000 0.315 123 W C 2.525 179.003 176.519 -0.068 0.000 1.206 123 W CA 2.372 59.655 57.345 -0.103 0.000 1.290 123 W CB -0.225 29.160 29.460 -0.126 0.000 1.152 123 W HN 0.229 nan 8.180 nan 0.000 0.489 124 K N 0.588 121.013 120.400 0.041 0.000 2.032 124 K HA -0.294 4.026 4.320 0.000 0.000 0.209 124 K C 1.812 178.327 176.600 -0.142 0.000 1.048 124 K CA 2.406 58.669 56.287 -0.040 0.000 0.927 124 K CB -0.699 31.830 32.500 0.049 0.000 0.712 124 K HN 0.078 nan 8.250 nan 0.000 0.441 125 D N 0.161 120.488 120.400 -0.122 0.000 2.123 125 D HA -0.182 4.458 4.640 0.000 0.000 0.196 125 D C 1.996 178.190 176.300 -0.176 0.000 0.992 125 D CA 1.211 55.135 54.000 -0.127 0.000 0.833 125 D CB 0.011 40.745 40.800 -0.109 0.000 0.954 125 D HN 0.222 nan 8.370 nan 0.000 0.455 126 L N -0.080 120.991 121.223 -0.252 0.000 2.079 126 L HA -0.156 4.184 4.340 0.000 0.000 0.210 126 L C 2.475 179.142 176.870 -0.339 0.000 1.081 126 L CA 0.701 55.356 54.840 -0.310 0.000 0.752 126 L CB -0.344 41.464 42.059 -0.418 0.000 0.896 126 L HN 0.255 nan 8.230 nan 0.000 0.433 127 L N -0.882 120.093 121.223 -0.414 0.000 2.156 127 L HA -0.164 4.176 4.340 0.000 0.000 0.208 127 L C 2.318 179.081 176.870 -0.179 0.000 1.095 127 L CA 1.116 55.765 54.840 -0.318 0.000 0.770 127 L CB -0.368 41.492 42.059 -0.331 0.000 0.914 127 L HN 0.289 nan 8.230 nan 0.000 0.439 128 E N -0.947 119.164 120.200 -0.149 0.000 2.170 128 E HA -0.079 4.271 4.350 0.000 0.000 0.191 128 E C 0.308 176.859 176.600 -0.083 0.000 0.981 128 E CA 0.362 56.706 56.400 -0.095 0.000 0.830 128 E CB 0.351 30.006 29.700 -0.075 0.000 0.775 128 E HN 0.191 nan 8.360 nan 0.000 0.470 129 D N -0.271 120.071 120.400 -0.097 0.000 2.629 129 D HA 0.071 4.711 4.640 0.000 0.000 0.250 129 D C -0.287 175.961 176.300 -0.086 0.000 1.126 129 D CA -0.288 53.666 54.000 -0.077 0.000 0.852 129 D CB 1.608 42.367 40.800 -0.068 0.000 1.335 129 D HN -0.044 nan 8.370 nan 0.000 0.518 130 T N 0.323 114.837 114.554 -0.067 0.000 3.200 130 T HA 0.227 4.577 4.350 0.000 0.000 0.284 130 T C 1.139 175.811 174.700 -0.046 0.000 1.009 130 T CA 0.303 62.365 62.100 -0.064 0.000 0.907 130 T CB -0.247 68.588 68.868 -0.056 0.000 1.120 130 T HN 0.211 nan 8.240 nan 0.000 0.534 131 V N -2.706 117.184 119.914 -0.040 0.000 3.251 131 V HA 0.368 4.488 4.120 0.000 0.000 0.239 131 V C 0.664 176.748 176.094 -0.016 0.000 1.332 131 V CA 0.011 62.297 62.300 -0.024 0.000 1.224 131 V CB -0.390 31.422 31.823 -0.019 0.000 1.004 131 V HN 0.279 nan 8.190 nan 0.000 0.464 132 T N 4.671 119.213 114.554 -0.020 0.000 2.761 132 T HA 0.328 4.678 4.350 0.000 0.000 0.287 132 T C -2.484 172.213 174.700 -0.006 0.000 0.931 132 T CA -0.319 61.777 62.100 -0.007 0.000 1.164 132 T CB 0.498 69.361 68.868 -0.008 0.000 0.876 132 T HN 0.368 nan 8.240 nan 0.000 0.534 133 P HA 0.108 nan 4.420 nan 0.000 0.264 133 P C -0.179 177.117 177.300 -0.007 0.000 1.183 133 P CA 0.004 63.113 63.100 0.016 0.000 0.763 133 P CB 0.318 32.070 31.700 0.087 0.000 0.807 134 I N 2.470 123.017 120.570 -0.038 0.000 2.396 134 I HA 0.141 4.311 4.170 0.000 0.000 0.292 134 I C 0.914 177.010 176.117 -0.036 0.000 0.999 134 I CA -0.344 60.939 61.300 -0.028 0.000 1.310 134 I CB 0.738 38.712 38.000 -0.044 0.000 1.404 134 I HN 0.299 nan 8.210 nan 0.000 0.496 135 D N 4.079 124.474 120.400 -0.008 0.000 2.382 135 D HA 0.217 4.857 4.640 0.000 0.000 0.245 135 D C -0.374 175.892 176.300 -0.057 0.000 1.120 135 D CA 0.169 54.152 54.000 -0.028 0.000 0.890 135 D CB 0.803 41.603 40.800 -0.000 0.000 1.201 135 D HN 0.596 nan 8.370 nan 0.000 0.433 136 T N -0.467 114.026 114.554 -0.103 0.000 2.916 136 T HA 0.601 4.951 4.350 0.000 0.000 0.292 136 T C -0.257 174.296 174.700 -0.244 0.000 1.055 136 T CA -0.968 61.035 62.100 -0.162 0.000 1.009 136 T CB 1.513 70.305 68.868 -0.127 0.000 1.118 136 T HN 0.209 nan 8.240 nan 0.000 0.497 137 T N 2.216 116.477 114.554 -0.490 0.000 2.799 137 T HA 0.535 4.885 4.350 0.000 0.000 0.286 137 T C -0.273 174.158 174.700 -0.449 0.000 0.973 137 T CA -0.556 61.218 62.100 -0.543 0.000 1.035 137 T CB 0.578 68.934 68.868 -0.853 0.000 0.932 137 T HN 0.692 nan 8.240 nan 0.000 0.469 138 I N 4.480 124.947 120.570 -0.171 0.000 2.339 138 I HA 0.436 4.606 4.170 0.000 0.000 0.290 138 I C -0.810 175.324 176.117 0.027 0.000 0.994 138 I CA -0.712 60.577 61.300 -0.018 0.000 1.191 138 I CB 0.504 38.556 38.000 0.085 0.000 1.343 138 I HN 0.393 nan 8.210 nan 0.000 0.458 139 M N 6.235 125.898 119.600 0.106 0.000 2.662 139 M HA 0.548 5.028 4.480 0.000 0.000 0.310 139 M C -0.383 175.979 176.300 0.104 0.000 1.204 139 M CA -0.663 54.713 55.300 0.127 0.000 0.891 139 M CB 1.775 34.512 32.600 0.228 0.000 1.732 139 M HN 0.564 nan 8.290 nan 0.000 0.467 140 A N 2.091 124.954 122.820 0.071 0.000 2.301 140 A HA 0.496 4.817 4.320 0.000 0.000 0.298 140 A C -0.014 177.608 177.584 0.063 0.000 1.185 140 A CA -0.553 51.517 52.037 0.056 0.000 0.830 140 A CB 0.499 19.517 19.000 0.030 0.000 1.112 140 A HN 0.711 nan 8.150 nan 0.000 0.508 141 K N 1.887 122.326 120.400 0.066 0.000 2.270 141 K HA 0.138 4.458 4.320 0.000 0.000 0.276 141 K C -0.762 175.850 176.600 0.021 0.000 1.023 141 K CA -0.352 55.963 56.287 0.047 0.000 0.955 141 K CB 0.528 33.063 32.500 0.059 0.000 0.975 141 K HN 0.670 nan 8.250 nan 0.000 0.471 142 N N 3.657 122.338 118.700 -0.031 0.000 2.678 142 N HA 0.146 4.886 4.740 0.000 0.000 0.231 142 N C -0.888 174.491 175.510 -0.218 0.000 1.038 142 N CA -0.099 52.894 53.050 -0.096 0.000 0.932 142 N CB 0.956 39.386 38.487 -0.094 0.000 1.176 142 N HN 0.440 nan 8.380 nan 0.000 0.511 143 E N 0.311 120.375 120.200 -0.226 0.000 2.212 143 E HA 0.436 4.786 4.350 0.000 0.000 0.268 143 E C -0.526 175.629 176.600 -0.742 0.000 0.902 143 E CA -0.921 55.209 56.400 -0.450 0.000 0.779 143 E CB 2.467 31.966 29.700 -0.335 0.000 1.172 143 E HN 0.054 nan 8.360 nan 0.000 0.409 144 V N 3.565 122.901 119.914 -0.963 0.000 2.509 144 V HA 0.419 4.539 4.120 0.000 0.000 0.284 144 V C -0.631 174.793 176.094 -1.116 0.000 1.047 144 V CA -0.105 61.647 62.300 -0.913 0.000 0.952 144 V CB -0.012 31.394 31.823 -0.696 0.000 0.988 144 V HN 0.509 nan 8.190 nan 0.000 0.469 145 F N 2.093 121.693 119.950 -0.582 0.000 2.664 145 F HA 0.564 5.091 4.527 -0.000 0.000 0.317 145 F C 0.039 175.688 175.800 -0.253 0.000 1.108 145 F CA -0.767 56.982 58.000 -0.418 0.000 0.957 145 F CB 1.318 40.060 39.000 -0.429 0.000 1.365 145 F HN 0.519 nan 8.300 nan 0.000 0.475 146 C N 3.119 122.544 119.300 0.208 0.000 2.350 146 C HA 0.766 5.226 4.460 0.000 0.000 0.348 146 C C 0.326 175.536 174.990 0.366 0.000 1.260 146 C CA -0.680 58.488 59.018 0.251 0.000 1.966 146 C CB -0.279 27.553 27.740 0.154 0.000 2.380 146 C HN 0.737 nan 8.230 nan 0.000 0.535 147 V N 6.249 126.392 119.914 0.381 0.000 3.209 147 V HA 0.298 4.418 4.120 0.000 0.000 0.305 147 V C -0.114 176.058 176.094 0.131 0.000 1.127 147 V CA 0.374 62.816 62.300 0.237 0.000 1.235 147 V CB 0.272 32.160 31.823 0.108 0.000 0.987 147 V HN 0.922 nan 8.190 nan 0.000 0.499 155 K N 1.933 122.311 120.400 -0.037 0.000 2.298 155 K HA 0.298 4.618 4.320 0.000 0.000 0.280 155 K C -2.282 174.326 176.600 0.014 0.000 1.032 155 K CA -1.484 54.760 56.287 -0.071 0.000 0.958 155 K CB 0.368 32.698 32.500 -0.284 0.000 0.978 155 K HN 0.199 nan 8.250 nan 0.000 0.472 156 P HA 0.051 nan 4.420 nan 0.000 0.277 156 P C -0.904 176.431 177.300 0.058 0.000 1.240 156 P CA -0.516 62.600 63.100 0.027 0.000 0.798 156 P CB 0.761 32.459 31.700 -0.003 0.000 0.979 157 A N 3.295 126.162 122.820 0.078 0.000 2.565 157 A HA -0.011 4.309 4.320 0.000 0.000 0.237 157 A C 0.591 178.220 177.584 0.075 0.000 1.053 157 A CA 0.237 52.330 52.037 0.094 0.000 0.755 157 A CB -0.450 18.593 19.000 0.071 0.000 0.980 157 A HN 0.475 nan 8.150 nan 0.000 0.506 158 R N 0.474 121.036 120.500 0.104 0.000 2.738 158 R HA 0.369 4.709 4.340 0.000 0.000 0.268 158 R C -0.593 175.762 176.300 0.092 0.000 1.062 158 R CA 0.002 56.164 56.100 0.103 0.000 1.158 158 R CB 0.251 30.629 30.300 0.129 0.000 1.046 158 R HN 0.675 nan 8.270 nan 0.000 0.493 159 L N 3.533 124.819 121.223 0.104 0.000 2.307 159 L HA 0.476 4.816 4.340 0.000 0.000 0.284 159 L C -0.296 176.670 176.870 0.160 0.000 1.023 159 L CA -0.607 54.301 54.840 0.113 0.000 0.810 159 L CB 1.372 43.488 42.059 0.095 0.000 1.231 159 L HN 0.428 nan 8.230 nan 0.000 0.423 160 I N 3.190 123.870 120.570 0.183 0.000 2.377 160 I HA 0.472 4.642 4.170 0.000 0.000 0.293 160 I C -0.531 175.756 176.117 0.283 0.000 0.987 160 I CA -0.895 60.556 61.300 0.252 0.000 1.185 160 I CB 1.895 40.075 38.000 0.300 0.000 1.341 160 I HN 0.185 nan 8.210 nan 0.000 0.455 161 V N 6.885 126.967 119.914 0.280 0.000 2.443 161 V HA 0.524 4.644 4.120 0.000 0.000 0.293 161 V C -0.718 175.530 176.094 0.257 0.000 1.021 161 V CA -0.530 61.875 62.300 0.175 0.000 0.848 161 V CB 1.168 33.076 31.823 0.142 0.000 0.998 161 V HN 0.613 nan 8.190 nan 0.000 0.424 162 F N 4.941 124.934 119.950 0.072 0.000 2.591 162 F HA 0.949 5.476 4.527 -0.000 0.000 0.309 162 F C -3.026 172.810 175.800 0.059 0.000 1.098 162 F CA -2.808 55.234 58.000 0.071 0.000 0.937 162 F CB 1.752 40.790 39.000 0.063 0.000 1.250 162 F HN 0.287 nan 8.300 nan 0.000 0.447 163 P HA 0.176 nan 4.420 nan 0.000 0.279 163 P C -0.983 176.436 177.300 0.198 0.000 1.276 163 P CA -0.166 62.993 63.100 0.099 0.000 0.801 163 P CB 1.097 32.861 31.700 0.107 0.000 1.127 164 D N -0.833 119.665 120.400 0.163 0.000 2.400 164 D HA -0.057 4.583 4.640 0.000 0.000 0.238 164 D C 1.414 177.847 176.300 0.222 0.000 1.157 164 D CA -0.280 53.842 54.000 0.203 0.000 0.889 164 D CB 0.270 41.229 40.800 0.264 0.000 1.199 164 D HN 0.107 nan 8.370 nan 0.000 0.436 165 L N 3.467 124.798 121.223 0.179 0.000 2.064 165 L HA -0.109 4.231 4.340 0.000 0.000 0.216 165 L C 1.987 179.004 176.870 0.244 0.000 1.077 165 L CA 2.674 57.611 54.840 0.162 0.000 0.766 165 L CB -1.122 40.976 42.059 0.064 0.000 0.890 165 L HN 0.667 nan 8.230 nan 0.000 0.435 166 G N -1.386 107.626 108.800 0.352 0.000 2.421 166 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 166 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 166 G C 1.538 176.558 174.900 0.200 0.000 1.171 166 G CA 1.123 46.447 45.100 0.372 0.000 0.775 166 G HN 0.361 nan 8.290 nan 0.000 0.543 167 V N 1.019 121.042 119.914 0.183 0.000 2.287 167 V HA -0.231 3.889 4.120 0.000 0.000 0.248 167 V C 2.939 179.115 176.094 0.136 0.000 1.053 167 V CA 2.171 64.548 62.300 0.128 0.000 1.027 167 V CB -0.548 31.342 31.823 0.112 0.000 0.646 167 V HN 0.343 nan 8.190 nan 0.000 0.447 168 R N -0.292 120.299 120.500 0.151 0.000 2.081 168 R HA -0.121 4.219 4.340 0.000 0.000 0.235 168 R C 2.233 178.598 176.300 0.107 0.000 1.131 168 R CA 1.475 57.656 56.100 0.136 0.000 0.960 168 R CB -0.668 29.708 30.300 0.126 0.000 0.856 168 R HN 0.433 nan 8.270 nan 0.000 0.436 169 V N 0.483 120.457 119.914 0.100 0.000 2.407 169 V HA -0.284 3.836 4.120 0.000 0.000 0.248 169 V C 2.450 178.579 176.094 0.058 0.000 1.055 169 V CA 1.529 63.860 62.300 0.053 0.000 1.049 169 V CB -0.427 31.423 31.823 0.045 0.000 0.662 169 V HN 0.461 nan 8.190 nan 0.000 0.455 170 C N -0.128 119.245 119.300 0.122 0.000 2.435 170 C HA -0.107 4.353 4.460 0.000 0.000 0.279 170 C C 2.627 177.765 174.990 0.248 0.000 1.321 170 C CA 0.676 59.832 59.018 0.231 0.000 1.752 170 C CB -0.969 26.946 27.740 0.290 0.000 1.959 170 C HN 0.627 nan 8.230 nan 0.000 0.500 171 E N 1.094 121.405 120.200 0.185 0.000 2.058 171 E HA -0.225 4.125 4.350 0.000 0.000 0.194 171 E C 2.108 178.816 176.600 0.180 0.000 0.997 171 E CA 1.193 57.714 56.400 0.203 0.000 0.801 171 E CB -0.162 29.672 29.700 0.223 0.000 0.746 171 E HN 0.637 nan 8.360 nan 0.000 0.450 172 K N 0.526 121.004 120.400 0.130 0.000 2.009 172 K HA -0.159 4.161 4.320 0.000 0.000 0.210 172 K C 2.228 178.880 176.600 0.087 0.000 1.049 172 K CA 1.626 57.974 56.287 0.102 0.000 0.929 172 K CB -0.185 32.300 32.500 -0.025 0.000 0.714 172 K HN 0.094 nan 8.250 nan 0.000 0.440 173 M N 0.433 120.048 119.600 0.024 0.000 2.073 173 M HA -0.243 4.237 4.480 0.000 0.000 0.258 173 M C 2.489 178.835 176.300 0.076 0.000 1.070 173 M CA 1.992 57.256 55.300 -0.060 0.000 1.103 173 M CB -0.485 31.932 32.600 -0.305 0.000 1.321 173 M HN 0.288 nan 8.290 nan 0.000 0.405 174 A N -0.624 122.342 122.820 0.245 0.000 1.930 174 A HA -0.051 4.269 4.320 0.000 0.000 0.217 174 A C 1.871 179.539 177.584 0.140 0.000 1.175 174 A CA 1.480 53.682 52.037 0.275 0.000 0.627 174 A CB -0.300 18.878 19.000 0.296 0.000 0.815 174 A HN 0.537 nan 8.150 nan 0.000 0.443 175 L N -3.464 117.829 121.223 0.116 0.000 3.360 175 L HA 0.192 4.532 4.340 0.000 0.000 0.303 175 L C 1.685 178.576 176.870 0.035 0.000 1.218 175 L CA -0.002 54.848 54.840 0.016 0.000 1.059 175 L CB 0.229 42.266 42.059 -0.037 0.000 1.468 175 L HN 0.470 nan 8.230 nan 0.000 0.614 176 Y N 1.230 121.535 120.300 0.008 0.000 2.200 176 Y HA -0.280 4.270 4.550 0.000 0.000 0.290 176 Y C 2.138 178.065 175.900 0.044 0.000 1.137 176 Y CA 2.258 60.384 58.100 0.044 0.000 1.163 176 Y CB 0.178 38.659 38.460 0.035 0.000 0.988 176 Y HN 0.234 nan 8.280 nan 0.000 0.518 177 D N -0.506 119.918 120.400 0.041 0.000 2.097 177 D HA -0.184 4.456 4.640 0.000 0.000 0.195 177 D C 2.203 178.429 176.300 -0.123 0.000 0.989 177 D CA 1.701 55.669 54.000 -0.052 0.000 0.827 177 D CB -0.279 40.541 40.800 0.035 0.000 0.966 177 D HN 0.249 nan 8.370 nan 0.000 0.456 178 V N 0.554 120.403 119.914 -0.108 0.000 2.231 178 V HA -0.267 3.853 4.120 0.000 0.000 0.248 178 V C 2.714 178.683 176.094 -0.208 0.000 1.054 178 V CA 2.048 64.256 62.300 -0.152 0.000 1.015 178 V CB -0.900 30.801 31.823 -0.203 0.000 0.638 178 V HN 0.365 nan 8.190 nan 0.000 0.444 179 V N -2.187 117.580 119.914 -0.245 0.000 2.970 179 V HA -0.101 4.019 4.120 0.000 0.000 0.260 179 V C 2.108 178.022 176.094 -0.300 0.000 1.100 179 V CA 2.012 64.156 62.300 -0.260 0.000 1.122 179 V CB -0.471 31.218 31.823 -0.224 0.000 0.721 179 V HN 0.475 nan 8.190 nan 0.000 0.483 180 S N 0.661 116.183 115.700 -0.295 0.000 2.395 180 S HA -0.067 4.403 4.470 0.000 0.000 0.225 180 S C 1.928 176.413 174.600 -0.192 0.000 1.027 180 S CA 1.782 59.831 58.200 -0.252 0.000 0.965 180 S CB -0.193 62.818 63.200 -0.316 0.000 0.812 180 S HN 0.759 nan 8.310 nan 0.000 0.482 181 T N 1.787 116.229 114.554 -0.186 0.000 3.046 181 T HA 0.281 4.631 4.350 0.000 0.000 0.242 181 T C 1.733 176.325 174.700 -0.181 0.000 1.018 181 T CA -0.014 61.997 62.100 -0.147 0.000 1.131 181 T CB -0.244 68.565 68.868 -0.099 0.000 0.904 181 T HN 0.158 nan 8.240 nan 0.000 0.459 182 L N 1.923 123.035 121.223 -0.185 0.000 2.012 182 L HA -0.048 4.292 4.340 0.000 0.000 0.210 182 L C -0.961 175.744 176.870 -0.275 0.000 1.073 182 L CA 1.751 56.489 54.840 -0.170 0.000 0.748 182 L CB -0.823 41.181 42.059 -0.092 0.000 0.891 182 L HN 0.149 nan 8.230 nan 0.000 0.431 183 P HA -0.225 nan 4.420 nan 0.000 0.215 183 P C 1.314 178.200 177.300 -0.690 0.000 1.153 183 P CA 1.290 63.956 63.100 -0.723 0.000 0.853 183 P CB -0.155 30.724 31.700 -1.367 0.000 0.788 184 Q N 0.036 119.494 119.800 -0.571 0.000 2.119 184 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 184 Q C 1.968 177.850 176.000 -0.196 0.000 0.972 184 Q CA 1.406 57.044 55.803 -0.275 0.000 0.847 184 Q CB -0.684 27.974 28.738 -0.133 0.000 0.903 184 Q HN 0.069 nan 8.270 nan 0.000 0.433 185 V N 0.263 120.065 119.914 -0.186 0.000 2.295 185 V HA -0.236 3.884 4.120 0.000 0.000 0.246 185 V C 2.519 178.533 176.094 -0.133 0.000 1.049 185 V CA 1.633 63.857 62.300 -0.127 0.000 1.024 185 V CB -0.566 31.195 31.823 -0.103 0.000 0.648 185 V HN 0.149 nan 8.190 nan 0.000 0.447 186 V N -0.866 118.937 119.914 -0.185 0.000 2.407 186 V HA -0.146 3.974 4.120 0.000 0.000 0.245 186 V C 2.012 177.958 176.094 -0.247 0.000 1.041 186 V CA 2.072 64.263 62.300 -0.182 0.000 1.040 186 V CB -0.383 31.325 31.823 -0.192 0.000 0.671 186 V HN 0.475 nan 8.190 nan 0.000 0.455 187 M N -1.231 118.152 119.600 -0.361 0.000 2.337 187 M HA 0.382 4.862 4.480 0.000 0.000 0.256 187 M C 1.468 177.643 176.300 -0.207 0.000 1.075 187 M CA 0.736 55.738 55.300 -0.496 0.000 1.024 187 M CB 0.571 32.687 32.600 -0.808 0.000 1.429 187 M HN 0.434 nan 8.290 nan 0.000 0.497 188 G N 1.751 110.466 108.800 -0.142 0.000 2.622 188 G HA2 -0.395 3.565 3.960 0.000 0.000 0.307 188 G HA3 -0.395 3.565 3.960 0.000 0.000 0.307 188 G C 0.852 175.710 174.900 -0.071 0.000 1.226 188 G CA 0.884 45.943 45.100 -0.068 0.000 0.997 188 G HN 0.532 nan 8.290 nan 0.000 0.551 189 S N -0.482 115.210 115.700 -0.013 0.000 2.507 189 S HA 0.127 4.597 4.470 0.000 0.000 0.235 189 S C 2.177 176.643 174.600 -0.223 0.000 0.988 189 S CA 1.810 59.973 58.200 -0.061 0.000 0.944 189 S CB 0.034 63.325 63.200 0.152 0.000 0.762 189 S HN 0.897 nan 8.310 nan 0.000 0.526 190 S N 0.356 116.016 115.700 -0.066 0.000 2.481 190 S HA 0.095 4.565 4.470 0.000 0.000 0.231 190 S C 0.253 174.794 174.600 -0.099 0.000 0.996 190 S CA 0.017 58.206 58.200 -0.020 0.000 0.942 190 S CB -0.404 62.887 63.200 0.152 0.000 0.768 190 S HN 0.706 nan 8.310 nan 0.000 0.520 191 Y N 2.809 122.916 120.300 -0.322 0.000 2.584 191 Y HA 0.419 4.969 4.550 0.000 0.000 0.351 191 Y C 1.261 176.865 175.900 -0.494 0.000 1.030 191 Y CA -1.343 56.541 58.100 -0.359 0.000 1.332 191 Y CB 0.040 38.305 38.460 -0.324 0.000 1.148 191 Y HN 0.055 nan 8.280 nan 0.000 0.528 192 G N 4.427 112.722 108.800 -0.843 0.000 2.471 192 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 192 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 192 G C 0.952 175.232 174.900 -1.034 0.000 1.125 192 G CA 0.220 44.827 45.100 -0.821 0.000 0.775 192 G HN 0.633 nan 8.290 nan 0.000 0.548 193 F N 0.875 120.060 119.950 -1.275 0.000 2.811 193 F HA 0.104 4.631 4.527 -0.000 0.000 0.301 193 F C 2.693 178.204 175.800 -0.482 0.000 1.151 193 F CA 0.556 57.915 58.000 -1.069 0.000 1.412 193 F CB 0.110 38.475 39.000 -1.058 0.000 1.113 193 F HN 0.351 nan 8.300 nan 0.000 0.579 194 Q N -0.785 118.745 119.800 -0.451 0.000 2.425 194 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 194 Q C -0.661 175.249 176.000 -0.150 0.000 0.933 194 Q CA 0.611 56.282 55.803 -0.219 0.000 0.939 194 Q CB -0.182 28.342 28.738 -0.357 0.000 1.044 194 Q HN 0.255 nan 8.270 nan 0.000 0.513 195 Y N 1.982 122.279 120.300 -0.005 0.000 2.330 195 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 195 Y C 0.609 176.296 175.900 -0.355 0.000 1.036 195 Y CA -1.573 56.447 58.100 -0.134 0.000 1.125 195 Y CB 1.487 39.833 38.460 -0.191 0.000 1.194 195 Y HN 0.117 nan 8.280 nan 0.000 0.469 196 S N 3.285 118.625 115.700 -0.600 0.000 2.596 196 S HA 0.175 4.645 4.470 0.000 0.000 0.260 196 S C -1.919 172.332 174.600 -0.581 0.000 1.336 196 S CA -0.921 56.480 58.200 -1.331 0.000 0.993 196 S CB 1.000 63.620 63.200 -0.967 0.000 0.923 196 S HN 0.423 nan 8.310 nan 0.000 0.567 197 P HA 0.003 nan 4.420 nan 0.000 0.215 197 P C 1.760 178.947 177.300 -0.189 0.000 1.157 197 P CA 1.773 64.716 63.100 -0.262 0.000 0.868 197 P CB -0.624 30.953 31.700 -0.205 0.000 0.788 198 G N -0.428 108.221 108.800 -0.252 0.000 2.432 198 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 198 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 198 G C 1.520 176.342 174.900 -0.130 0.000 1.135 198 G CA 0.624 45.644 45.100 -0.134 0.000 0.767 198 G HN 0.332 nan 8.290 nan 0.000 0.550 199 Q N -0.681 119.016 119.800 -0.172 0.000 2.137 199 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 199 Q C 2.599 178.388 176.000 -0.352 0.000 0.960 199 Q CA 0.623 56.327 55.803 -0.167 0.000 0.847 199 Q CB -0.088 28.634 28.738 -0.026 0.000 0.915 199 Q HN 0.422 nan 8.270 nan 0.000 0.448 200 R N 0.566 120.883 120.500 -0.304 0.000 2.073 200 R HA -0.139 4.201 4.340 0.000 0.000 0.234 200 R C 2.119 178.311 176.300 -0.180 0.000 1.134 200 R CA 1.560 57.467 56.100 -0.322 0.000 0.952 200 R CB -0.101 30.130 30.300 -0.114 0.000 0.850 200 R HN 0.166 nan 8.270 nan 0.000 0.433 201 V N 0.785 120.627 119.914 -0.120 0.000 2.343 201 V HA -0.218 3.902 4.120 0.000 0.000 0.247 201 V C 2.386 178.411 176.094 -0.115 0.000 1.051 201 V CA 2.196 64.442 62.300 -0.090 0.000 1.036 201 V CB -0.957 30.855 31.823 -0.018 0.000 0.654 201 V HN 0.468 nan 8.190 nan 0.000 0.451 202 E N 0.289 120.427 120.200 -0.103 0.000 2.085 202 E HA -0.287 4.063 4.350 0.000 0.000 0.194 202 E C 2.092 178.618 176.600 -0.125 0.000 0.994 202 E CA 1.866 58.209 56.400 -0.097 0.000 0.801 202 E CB -0.252 29.407 29.700 -0.070 0.000 0.743 202 E HN 0.603 nan 8.360 nan 0.000 0.453 203 F N 1.144 120.902 119.950 -0.319 0.000 2.146 203 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 203 F C 2.007 177.679 175.800 -0.215 0.000 1.096 203 F CA 1.147 58.951 58.000 -0.326 0.000 1.275 203 F CB -0.181 38.445 39.000 -0.624 0.000 1.008 203 F HN -0.013 nan 8.300 nan 0.000 0.480 204 L N -0.521 120.587 121.223 -0.192 0.000 1.989 204 L HA -0.250 4.090 4.340 0.000 0.000 0.211 204 L C 2.415 179.129 176.870 -0.260 0.000 1.071 204 L CA 1.366 56.069 54.840 -0.227 0.000 0.749 204 L CB -0.945 41.024 42.059 -0.149 0.000 0.890 204 L HN 0.009 nan 8.230 nan 0.000 0.431 205 V N 0.089 119.839 119.914 -0.273 0.000 2.255 205 V HA -0.299 3.821 4.120 0.000 0.000 0.247 205 V C 2.245 178.224 176.094 -0.192 0.000 1.051 205 V CA 2.052 64.174 62.300 -0.297 0.000 1.018 205 V CB -0.769 30.796 31.823 -0.430 0.000 0.641 205 V HN 0.480 nan 8.190 nan 0.000 0.445 206 N N 0.139 118.712 118.700 -0.212 0.000 2.069 206 N HA -0.160 4.580 4.740 0.000 0.000 0.191 206 N C 1.914 177.290 175.510 -0.224 0.000 1.031 206 N CA 2.071 55.008 53.050 -0.188 0.000 0.852 206 N CB -0.899 37.482 38.487 -0.176 0.000 1.018 206 N HN 0.453 nan 8.380 nan 0.000 0.423 207 T N 0.353 114.681 114.554 -0.377 0.000 2.720 207 T HA -0.163 4.187 4.350 0.000 0.000 0.268 207 T C 1.464 176.072 174.700 -0.154 0.000 1.037 207 T CA 0.864 62.747 62.100 -0.362 0.000 1.144 207 T CB -0.263 68.243 68.868 -0.605 0.000 0.864 207 T HN 0.446 nan 8.240 nan 0.000 0.444 208 W N 2.045 123.177 121.300 -0.279 0.000 2.388 208 W HA -0.023 4.637 4.660 0.000 0.000 0.294 208 W C 1.865 178.290 176.519 -0.158 0.000 1.212 208 W CA 0.950 58.174 57.345 -0.202 0.000 1.271 208 W CB -0.164 29.170 29.460 -0.210 0.000 1.126 208 W HN 0.257 nan 8.180 nan 0.000 0.535 209 K N 0.355 120.753 120.400 -0.003 0.000 2.148 209 K HA -0.134 4.186 4.320 0.000 0.000 0.204 209 K C 2.116 178.649 176.600 -0.112 0.000 1.050 209 K CA 1.708 57.962 56.287 -0.055 0.000 0.942 209 K CB -0.345 32.135 32.500 -0.034 0.000 0.724 209 K HN 0.028 nan 8.250 nan 0.000 0.446 210 S N 0.843 116.467 115.700 -0.126 0.000 2.595 210 S HA -0.011 4.459 4.470 0.000 0.000 0.235 210 S C 0.253 174.772 174.600 -0.135 0.000 0.974 210 S CA 0.386 58.516 58.200 -0.118 0.000 0.942 210 S CB -0.063 63.068 63.200 -0.114 0.000 0.766 210 S HN -0.016 nan 8.310 nan 0.000 0.536 211 K N 1.683 121.967 120.400 -0.193 0.000 2.206 211 K HA 0.391 4.711 4.320 0.000 0.000 0.264 211 K C 0.422 176.908 176.600 -0.190 0.000 0.967 211 K CA -0.553 55.608 56.287 -0.210 0.000 0.844 211 K CB 1.516 33.830 32.500 -0.311 0.000 1.099 211 K HN 0.108 nan 8.250 nan 0.000 0.441 212 K N 1.439 121.758 120.400 -0.135 0.000 1.987 212 K HA -0.186 4.134 4.320 0.000 0.000 0.216 212 K C -0.038 176.489 176.600 -0.120 0.000 1.051 212 K CA 1.705 57.929 56.287 -0.104 0.000 0.942 212 K CB -0.119 32.336 32.500 -0.074 0.000 0.722 212 K HN 0.556 nan 8.250 nan 0.000 0.444 213 N N 1.358 119.979 118.700 -0.131 0.000 2.442 213 N HA 0.242 4.982 4.740 0.000 0.000 0.274 213 N C -2.891 172.480 175.510 -0.231 0.000 1.002 213 N CA -1.682 51.283 53.050 -0.142 0.000 0.910 213 N CB 1.759 40.203 38.487 -0.071 0.000 1.244 213 N HN -0.039 nan 8.380 nan 0.000 0.492 214 P HA 0.280 nan 4.420 nan 0.000 0.294 214 P C -1.042 175.863 177.300 -0.658 0.000 1.294 214 P CA -0.547 62.091 63.100 -0.770 0.000 0.827 214 P CB 1.230 31.953 31.700 -1.628 0.000 0.992 215 M N 2.673 122.009 119.600 -0.441 0.000 2.464 215 M HA 0.716 5.196 4.480 0.000 0.000 0.308 215 M C -0.995 175.247 176.300 -0.097 0.000 1.127 215 M CA -0.316 54.822 55.300 -0.271 0.000 0.913 215 M CB 2.356 34.852 32.600 -0.175 0.000 1.689 215 M HN 0.571 nan 8.290 nan 0.000 0.445 216 G N 3.527 112.411 108.800 0.139 0.000 2.642 216 G HA2 0.850 4.810 3.960 0.000 0.000 0.293 216 G HA3 0.850 4.810 3.960 0.000 0.000 0.293 216 G C -2.003 172.991 174.900 0.155 0.000 1.341 216 G CA -0.650 44.556 45.100 0.175 0.000 0.916 216 G HN 0.816 nan 8.290 nan 0.000 0.474 217 F N -0.467 119.460 119.950 -0.037 0.000 2.672 217 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 217 F C -0.241 175.552 175.800 -0.011 0.000 1.113 217 F CA -1.336 56.635 58.000 -0.048 0.000 0.996 217 F CB 1.191 40.143 39.000 -0.080 0.000 1.286 217 F HN 0.662 nan 8.300 nan 0.000 0.441 218 S N 1.850 117.635 115.700 0.141 0.000 2.586 218 S HA 0.580 5.050 4.470 0.000 0.000 0.274 218 S C -1.397 173.395 174.600 0.318 0.000 1.281 218 S CA -0.471 57.798 58.200 0.115 0.000 1.035 218 S CB 1.358 64.599 63.200 0.068 0.000 0.962 218 S HN 0.859 nan 8.310 nan 0.000 0.512 219 Y N 1.554 121.960 120.300 0.177 0.000 2.338 219 Y HA 0.399 4.949 4.550 0.000 0.000 0.328 219 Y C -0.886 175.137 175.900 0.204 0.000 0.965 219 Y CA -0.870 57.396 58.100 0.277 0.000 1.208 219 Y CB 1.249 39.967 38.460 0.431 0.000 1.132 219 Y HN 0.866 nan 8.280 nan 0.000 0.469 220 D N 4.417 124.679 120.400 -0.230 0.000 2.396 220 D HA 0.200 4.840 4.640 0.000 0.000 0.225 220 D C -0.644 175.541 176.300 -0.193 0.000 1.121 220 D CA -0.025 53.905 54.000 -0.118 0.000 0.853 220 D CB 0.943 41.700 40.800 -0.072 0.000 1.043 220 D HN 0.449 nan 8.370 nan 0.000 0.500 221 T N 3.838 118.444 114.554 0.087 0.000 2.851 221 T HA 0.130 4.480 4.350 0.000 0.000 0.298 221 T C 0.474 175.274 174.700 0.167 0.000 0.977 221 T CA -0.463 61.763 62.100 0.211 0.000 1.126 221 T CB 0.668 69.869 68.868 0.556 0.000 0.916 221 T HN 0.299 nan 8.240 nan 0.000 0.529 222 R N 2.321 122.878 120.500 0.096 0.000 2.351 222 R HA 0.160 4.500 4.340 0.000 0.000 0.318 222 R C -0.292 176.112 176.300 0.173 0.000 1.055 222 R CA -0.270 55.878 56.100 0.080 0.000 0.968 222 R CB -0.689 29.601 30.300 -0.016 0.000 0.974 222 R HN 0.933 nan 8.270 nan 0.000 0.439 223 C N 5.532 124.966 119.300 0.224 0.000 3.690 223 C HA -0.164 4.296 4.460 0.000 0.000 0.295 223 C C 1.309 176.505 174.990 0.343 0.000 1.283 223 C CA 0.187 59.386 59.018 0.302 0.000 2.212 223 C CB -2.998 24.976 27.740 0.390 0.000 1.407 223 C HN 1.042 nan 8.230 nan 0.000 0.595 224 F N 1.721 121.790 119.950 0.197 0.000 2.087 224 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 224 F C 1.960 177.870 175.800 0.183 0.000 1.100 224 F CA 2.422 60.537 58.000 0.192 0.000 1.226 224 F CB 0.006 39.109 39.000 0.172 0.000 0.983 224 F HN 0.468 nan 8.300 nan 0.000 0.479 225 D N -0.391 120.249 120.400 0.401 0.000 2.158 225 D HA -0.171 4.469 4.640 0.000 0.000 0.197 225 D C 2.408 178.776 176.300 0.114 0.000 0.995 225 D CA 1.679 55.841 54.000 0.270 0.000 0.846 225 D CB -0.437 40.523 40.800 0.267 0.000 0.941 225 D HN 0.242 nan 8.370 nan 0.000 0.456 226 S N -0.790 114.995 115.700 0.141 0.000 2.481 226 S HA -0.085 4.385 4.470 0.000 0.000 0.231 226 S C 1.975 176.573 174.600 -0.004 0.000 0.996 226 S CA 1.244 59.455 58.200 0.018 0.000 0.942 226 S CB -0.123 63.094 63.200 0.029 0.000 0.768 226 S HN 0.518 nan 8.310 nan 0.000 0.520 227 T N -0.575 114.022 114.554 0.072 0.000 3.067 227 T HA 0.147 4.497 4.350 0.000 0.000 0.261 227 T C 0.611 175.245 174.700 -0.110 0.000 1.110 227 T CA 0.001 62.128 62.100 0.046 0.000 1.113 227 T CB -0.367 68.474 68.868 -0.045 0.000 0.917 227 T HN 0.034 nan 8.240 nan 0.000 0.499 228 V N 3.925 123.734 119.914 -0.175 0.000 2.521 228 V HA 0.372 4.492 4.120 0.000 0.000 0.286 228 V C 1.070 177.115 176.094 -0.082 0.000 1.034 228 V CA -0.248 61.967 62.300 -0.142 0.000 1.045 228 V CB 0.315 32.087 31.823 -0.085 0.000 0.974 228 V HN 0.725 nan 8.190 nan 0.000 0.480 229 T N 0.685 115.205 114.554 -0.057 0.000 2.923 229 T HA 0.346 4.696 4.350 0.000 0.000 0.281 229 T C 0.990 175.672 174.700 -0.029 0.000 0.995 229 T CA -0.460 61.611 62.100 -0.047 0.000 0.985 229 T CB 1.627 70.473 68.868 -0.037 0.000 1.114 229 T HN 0.648 nan 8.240 nan 0.000 0.548 230 E N 0.374 120.558 120.200 -0.027 0.000 2.085 230 E HA -0.281 4.069 4.350 0.000 0.000 0.194 230 E C 1.907 178.506 176.600 -0.001 0.000 0.994 230 E CA 1.807 58.202 56.400 -0.010 0.000 0.801 230 E CB -0.229 29.465 29.700 -0.010 0.000 0.743 230 E HN 0.784 nan 8.360 nan 0.000 0.453 231 N N 0.543 119.238 118.700 -0.009 0.000 2.069 231 N HA -0.191 4.549 4.740 0.000 0.000 0.191 231 N C 1.528 177.048 175.510 0.016 0.000 1.031 231 N CA 1.983 55.032 53.050 -0.002 0.000 0.852 231 N CB -0.067 38.407 38.487 -0.022 0.000 1.018 231 N HN 0.080 nan 8.380 nan 0.000 0.423 232 D N -0.008 120.401 120.400 0.014 0.000 2.149 232 D HA -0.119 4.521 4.640 0.000 0.000 0.198 232 D C 1.852 178.160 176.300 0.013 0.000 0.990 232 D CA 0.971 54.991 54.000 0.033 0.000 0.839 232 D CB -0.130 40.683 40.800 0.022 0.000 0.948 232 D HN 0.502 nan 8.370 nan 0.000 0.460 233 I N 0.188 120.765 120.570 0.011 0.000 2.584 233 I HA -0.096 4.074 4.170 0.000 0.000 0.255 233 I C 2.404 178.521 176.117 -0.000 0.000 1.145 233 I CA 0.496 61.806 61.300 0.016 0.000 1.462 233 I CB 0.001 38.035 38.000 0.056 0.000 1.102 233 I HN -0.139 nan 8.210 nan 0.000 0.433 234 R N 0.279 120.781 120.500 0.004 0.000 2.073 234 R HA -0.066 4.274 4.340 0.000 0.000 0.229 234 R C 2.364 178.639 176.300 -0.040 0.000 1.120 234 R CA 0.965 57.062 56.100 -0.005 0.000 0.967 234 R CB -0.391 29.913 30.300 0.006 0.000 0.862 234 R HN 0.160 nan 8.270 nan 0.000 0.436 235 V N 1.702 121.598 119.914 -0.030 0.000 2.287 235 V HA -0.287 3.833 4.120 0.000 0.000 0.248 235 V C 2.473 178.482 176.094 -0.141 0.000 1.053 235 V CA 2.129 64.401 62.300 -0.045 0.000 1.027 235 V CB -0.534 31.304 31.823 0.025 0.000 0.646 235 V HN 0.441 nan 8.190 nan 0.000 0.447 236 E N 0.076 120.165 120.200 -0.185 0.000 2.085 236 E HA -0.308 4.042 4.350 0.000 0.000 0.194 236 E C 2.273 178.417 176.600 -0.761 0.000 0.994 236 E CA 1.754 57.912 56.400 -0.404 0.000 0.801 236 E CB -0.246 29.279 29.700 -0.291 0.000 0.743 236 E HN 0.690 nan 8.360 nan 0.000 0.453 237 E N 0.424 120.363 120.200 -0.436 0.000 2.110 237 E HA -0.175 4.175 4.350 0.000 0.000 0.193 237 E C 2.143 178.649 176.600 -0.158 0.000 0.988 237 E CA 1.558 57.806 56.400 -0.254 0.000 0.804 237 E CB -0.072 29.643 29.700 0.026 0.000 0.745 237 E HN 0.364 nan 8.360 nan 0.000 0.458 238 S N 0.123 115.740 115.700 -0.138 0.000 2.423 238 S HA -0.092 4.378 4.470 0.000 0.000 0.231 238 S C 2.049 176.599 174.600 -0.084 0.000 1.014 238 S CA 0.692 58.848 58.200 -0.073 0.000 0.965 238 S CB -0.417 62.751 63.200 -0.054 0.000 0.785 238 S HN 0.274 nan 8.310 nan 0.000 0.495 239 I N 0.013 120.477 120.570 -0.176 0.000 2.286 239 I HA -0.092 4.078 4.170 0.000 0.000 0.245 239 I C 2.183 178.296 176.117 -0.007 0.000 1.104 239 I CA 1.037 62.260 61.300 -0.129 0.000 1.397 239 I CB -0.414 37.474 38.000 -0.185 0.000 1.072 239 I HN 0.208 nan 8.210 nan 0.000 0.417 240 Y N 1.074 121.366 120.300 -0.015 0.000 2.181 240 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 240 Y C 2.635 178.536 175.900 0.000 0.000 1.146 240 Y CA 0.666 58.761 58.100 -0.009 0.000 1.164 240 Y CB -1.068 37.399 38.460 0.012 0.000 0.982 240 Y HN 0.227 nan 8.280 nan 0.000 0.515 241 Q N -1.173 118.717 119.800 0.150 0.000 2.437 241 Q HA -0.102 4.238 4.340 0.000 0.000 0.210 241 Q C 2.333 178.365 176.000 0.053 0.000 0.972 241 Q CA 0.775 56.631 55.803 0.089 0.000 0.903 241 Q CB -0.840 27.934 28.738 0.060 0.000 0.967 241 Q HN 0.513 nan 8.270 nan 0.000 0.486 242 C N 0.183 119.508 119.300 0.041 0.000 2.432 242 C HA -0.049 4.411 4.460 0.000 0.000 0.280 242 C C 1.577 176.582 174.990 0.025 0.000 1.353 242 C CA -0.656 58.376 59.018 0.022 0.000 1.766 242 C CB -0.655 27.089 27.740 0.006 0.000 1.924 242 C HN 0.410 nan 8.230 nan 0.000 0.509 243 C N 2.121 121.445 119.300 0.040 0.000 2.702 243 C HA 0.058 4.518 4.460 0.000 0.000 0.411 243 C C 0.652 175.658 174.990 0.026 0.000 1.286 243 C CA -0.158 58.878 59.018 0.030 0.000 1.979 243 C CB -0.389 27.373 27.740 0.036 0.000 2.728 243 C HN 0.511 nan 8.230 nan 0.000 0.652 244 D N 2.272 122.682 120.400 0.018 0.000 2.367 244 D HA 0.347 4.987 4.640 0.000 0.000 0.255 244 D C -0.385 175.929 176.300 0.024 0.000 1.300 244 D CA 0.396 54.407 54.000 0.018 0.000 0.959 244 D CB -0.176 40.631 40.800 0.012 0.000 1.064 244 D HN 0.368 nan 8.370 nan 0.000 0.509 245 L N 1.812 123.054 121.223 0.032 0.000 2.303 245 L HA 0.684 5.024 4.340 0.000 0.000 0.266 245 L C 0.538 177.434 176.870 0.043 0.000 1.011 245 L CA -1.475 53.389 54.840 0.041 0.000 0.818 245 L CB 1.622 43.712 42.059 0.052 0.000 1.326 245 L HN 0.252 nan 8.230 nan 0.000 0.435 246 A N 1.292 124.144 122.820 0.053 0.000 2.425 246 A HA 0.403 4.723 4.320 0.000 0.000 0.249 246 A C -1.847 175.777 177.584 0.067 0.000 1.084 246 A CA -1.055 51.017 52.037 0.058 0.000 0.781 246 A CB 0.046 19.087 19.000 0.068 0.000 1.019 246 A HN 0.607 nan 8.150 nan 0.000 0.490 247 P HA -0.191 nan 4.420 nan 0.000 0.216 247 P C 1.186 178.520 177.300 0.057 0.000 1.153 247 P CA 1.514 64.642 63.100 0.048 0.000 0.858 247 P CB 0.172 31.894 31.700 0.037 0.000 0.789 248 E N -0.544 119.712 120.200 0.094 0.000 2.070 248 E HA -0.230 4.120 4.350 0.000 0.000 0.197 248 E C 2.059 178.746 176.600 0.146 0.000 1.004 248 E CA 1.483 57.966 56.400 0.139 0.000 0.805 248 E CB -0.566 29.305 29.700 0.286 0.000 0.744 248 E HN 0.168 nan 8.360 nan 0.000 0.451 249 A N 1.468 124.398 122.820 0.183 0.000 1.902 249 A HA -0.210 4.110 4.320 0.000 0.000 0.217 249 A C 2.076 179.716 177.584 0.092 0.000 1.181 249 A CA 1.346 53.487 52.037 0.174 0.000 0.623 249 A CB -0.427 18.659 19.000 0.143 0.000 0.818 249 A HN 0.113 nan 8.150 nan 0.000 0.443 250 R N -1.103 119.437 120.500 0.067 0.000 2.081 250 R HA -0.191 4.149 4.340 0.000 0.000 0.235 250 R C 2.515 178.825 176.300 0.017 0.000 1.131 250 R CA 1.748 57.877 56.100 0.048 0.000 0.960 250 R CB -0.318 30.006 30.300 0.040 0.000 0.856 250 R HN 0.690 nan 8.270 nan 0.000 0.436 251 Q N 0.743 120.534 119.800 -0.016 0.000 2.079 251 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 251 Q C 1.931 177.858 176.000 -0.121 0.000 0.974 251 Q CA 1.929 57.692 55.803 -0.067 0.000 0.840 251 Q CB -0.191 28.493 28.738 -0.090 0.000 0.898 251 Q HN 0.330 nan 8.270 nan 0.000 0.430 252 A N -0.039 122.677 122.820 -0.173 0.000 1.972 252 A HA -0.097 4.223 4.320 0.000 0.000 0.219 252 A C 2.052 179.582 177.584 -0.089 0.000 1.169 252 A CA 1.329 53.212 52.037 -0.256 0.000 0.635 252 A CB -0.590 18.157 19.000 -0.420 0.000 0.810 252 A HN 0.497 nan 8.150 nan 0.000 0.446 253 I N -0.855 119.722 120.570 0.011 0.000 2.406 253 I HA -0.177 3.993 4.170 0.000 0.000 0.249 253 I C 2.478 178.654 176.117 0.099 0.000 1.122 253 I CA 1.418 62.780 61.300 0.104 0.000 1.431 253 I CB -0.149 37.941 38.000 0.150 0.000 1.087 253 I HN 0.338 nan 8.210 nan 0.000 0.424 254 K N 0.532 120.958 120.400 0.044 0.000 2.026 254 K HA -0.193 4.127 4.320 0.000 0.000 0.208 254 K C 2.346 178.936 176.600 -0.016 0.000 1.048 254 K CA 1.754 58.057 56.287 0.026 0.000 0.929 254 K CB -0.073 32.430 32.500 0.004 0.000 0.713 254 K HN 0.087 nan 8.250 nan 0.000 0.439 255 S N 0.859 116.519 115.700 -0.067 0.000 2.348 255 S HA -0.074 4.396 4.470 0.000 0.000 0.221 255 S C 1.954 176.468 174.600 -0.143 0.000 1.033 255 S CA 1.135 59.270 58.200 -0.107 0.000 1.010 255 S CB -0.230 62.876 63.200 -0.156 0.000 0.891 255 S HN 0.312 nan 8.310 nan 0.000 0.442 256 L N 0.733 121.845 121.223 -0.185 0.000 2.079 256 L HA -0.130 4.210 4.340 0.000 0.000 0.210 256 L C 2.667 179.245 176.870 -0.487 0.000 1.081 256 L CA 1.388 55.993 54.840 -0.392 0.000 0.752 256 L CB -0.914 40.891 42.059 -0.423 0.000 0.896 256 L HN 0.337 nan 8.230 nan 0.000 0.433 257 T N -1.004 113.487 114.554 -0.105 0.000 2.674 257 T HA -0.172 4.178 4.350 0.000 0.000 0.265 257 T C 1.795 176.507 174.700 0.021 0.000 1.039 257 T CA 1.243 63.409 62.100 0.110 0.000 1.150 257 T CB -0.107 68.879 68.868 0.198 0.000 0.864 257 T HN 0.301 nan 8.240 nan 0.000 0.427 258 E N 0.822 121.014 120.200 -0.015 0.000 2.150 258 E HA -0.025 4.325 4.350 0.000 0.000 0.193 258 E C 2.342 178.923 176.600 -0.032 0.000 0.985 258 E CA 0.870 57.263 56.400 -0.013 0.000 0.814 258 E CB -0.053 29.636 29.700 -0.018 0.000 0.752 258 E HN 0.440 nan 8.360 nan 0.000 0.466 259 R N -0.698 119.754 120.500 -0.081 0.000 2.237 259 R HA 0.106 4.446 4.340 0.000 0.000 0.195 259 R C 1.725 177.959 176.300 -0.109 0.000 0.956 259 R CA 0.200 56.250 56.100 -0.082 0.000 1.029 259 R CB 0.357 30.598 30.300 -0.098 0.000 0.972 259 R HN 0.026 nan 8.270 nan 0.000 0.493 260 L N -2.202 118.917 121.223 -0.173 0.000 2.775 260 L HA 0.198 4.538 4.340 0.000 0.000 0.175 260 L C 1.269 178.109 176.870 -0.050 0.000 1.110 260 L CA 0.757 55.489 54.840 -0.180 0.000 0.862 260 L CB -0.409 41.450 42.059 -0.334 0.000 1.381 260 L HN -0.142 nan 8.230 nan 0.000 0.499 261 Y N 0.545 120.856 120.300 0.019 0.000 2.145 261 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 261 Y C 2.621 178.524 175.900 0.004 0.000 1.145 261 Y CA 1.713 59.832 58.100 0.032 0.000 1.148 261 Y CB -0.947 37.557 38.460 0.073 0.000 0.981 261 Y HN 0.124 nan 8.280 nan 0.000 0.507 262 I N -0.939 119.720 120.570 0.149 0.000 2.335 262 I HA -0.122 4.048 4.170 0.000 0.000 0.251 262 I C 1.238 177.360 176.117 0.009 0.000 1.129 262 I CA 1.496 62.836 61.300 0.067 0.000 1.402 262 I CB -0.388 37.644 38.000 0.054 0.000 1.069 262 I HN 0.337 nan 8.210 nan 0.000 0.424 263 G N -1.260 107.524 108.800 -0.027 0.000 2.324 263 G HA2 0.475 4.435 3.960 0.000 0.000 0.293 263 G HA3 0.475 4.435 3.960 0.000 0.000 0.293 263 G C -0.954 173.788 174.900 -0.263 0.000 1.297 263 G CA -0.208 44.806 45.100 -0.144 0.000 0.853 263 G HN 0.439 nan 8.290 nan 0.000 0.535 264 G N -0.939 107.435 108.800 -0.709 0.000 2.347 264 G HA2 0.650 4.610 3.960 0.000 0.000 0.303 264 G HA3 0.650 4.610 3.960 0.000 0.000 0.303 264 G C -3.480 170.814 174.900 -1.009 0.000 1.481 264 G CA 0.089 44.746 45.100 -0.739 0.000 0.914 264 G HN 0.789 nan 8.290 nan 0.000 0.638 265 P HA 0.420 nan 4.420 nan 0.000 0.271 265 P C -0.470 176.731 177.300 -0.165 0.000 1.218 265 P CA -0.115 62.844 63.100 -0.236 0.000 0.780 265 P CB 1.123 32.821 31.700 -0.003 0.000 0.901 266 L N 2.703 123.878 121.223 -0.081 0.000 2.298 266 L HA 0.398 4.738 4.340 0.000 0.000 0.284 266 L C 0.447 177.327 176.870 0.016 0.000 1.013 266 L CA -0.167 54.659 54.840 -0.023 0.000 0.824 266 L CB 1.472 43.561 42.059 0.050 0.000 1.221 266 L HN 0.270 nan 8.230 nan 0.000 0.418 267 T N 1.544 116.084 114.554 -0.024 0.000 2.797 267 T HA 0.331 4.681 4.350 0.000 0.000 0.279 267 T C -0.092 174.588 174.700 -0.032 0.000 0.991 267 T CA -0.831 61.256 62.100 -0.022 0.000 0.979 267 T CB 1.411 70.250 68.868 -0.049 0.000 0.943 267 T HN 0.626 nan 8.240 nan 0.000 0.444 268 N N 0.745 119.442 118.700 -0.006 0.000 2.364 268 N HA 0.114 4.854 4.740 0.000 0.000 0.264 268 N C 1.385 176.880 175.510 -0.025 0.000 1.263 268 N CA -0.346 52.699 53.050 -0.009 0.000 0.959 268 N CB 0.080 38.572 38.487 0.008 0.000 1.204 268 N HN 0.442 nan 8.380 nan 0.000 0.550 269 S N -1.594 114.100 115.700 -0.011 0.000 2.507 269 S HA -0.065 4.405 4.470 0.000 0.000 0.235 269 S C 0.834 175.425 174.600 -0.014 0.000 0.988 269 S CA 0.572 58.767 58.200 -0.008 0.000 0.944 269 S CB -0.452 62.757 63.200 0.015 0.000 0.762 269 S HN 0.623 nan 8.310 nan 0.000 0.526 270 K N 0.589 120.982 120.400 -0.012 0.000 2.374 270 K HA 0.297 4.617 4.320 0.000 0.000 0.196 270 K C 1.150 177.739 176.600 -0.018 0.000 1.023 270 K CA 0.329 56.608 56.287 -0.013 0.000 1.103 270 K CB 0.109 32.606 32.500 -0.005 0.000 0.848 270 K HN 0.492 nan 8.250 nan 0.000 0.528 271 G N 2.074 110.858 108.800 -0.026 0.000 2.148 271 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 271 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 271 G C -0.196 174.696 174.900 -0.013 0.000 0.981 271 G CA 0.040 45.123 45.100 -0.029 0.000 0.670 271 G HN 0.364 nan 8.290 nan 0.000 0.528 272 Q N 0.148 119.947 119.800 -0.002 0.000 2.293 272 Q HA 0.250 4.590 4.340 0.000 0.000 0.251 272 Q C 0.440 176.454 176.000 0.024 0.000 0.930 272 Q CA -0.489 55.322 55.803 0.012 0.000 0.893 272 Q CB 0.936 29.685 28.738 0.017 0.000 1.215 272 Q HN 0.448 nan 8.270 nan 0.000 0.425 273 N N 1.526 120.247 118.700 0.035 0.000 2.475 273 N HA 0.010 4.750 4.740 0.000 0.000 0.267 273 N C -0.277 175.285 175.510 0.087 0.000 1.169 273 N CA -0.334 52.748 53.050 0.055 0.000 0.947 273 N CB 0.624 39.145 38.487 0.057 0.000 1.061 273 N HN 0.591 nan 8.380 nan 0.000 0.466 274 C N 2.674 122.047 119.300 0.122 0.000 3.019 274 C HA 0.450 4.910 4.460 0.000 0.000 0.295 274 C C 1.143 176.317 174.990 0.306 0.000 1.256 274 C CA 0.367 59.517 59.018 0.218 0.000 1.706 274 C CB -0.810 27.081 27.740 0.251 0.000 2.153 274 C HN 0.968 nan 8.230 nan 0.000 0.618 275 G N -0.891 108.011 108.800 0.170 0.000 2.347 275 G HA2 0.235 4.195 3.960 0.000 0.000 0.224 275 G HA3 0.235 4.195 3.960 0.000 0.000 0.224 275 G C -2.054 172.882 174.900 0.060 0.000 1.318 275 G CA -0.398 44.757 45.100 0.092 0.000 1.016 275 G HN 0.024 nan 8.290 nan 0.000 0.469 276 Y N 0.775 120.958 120.300 -0.195 0.000 2.492 276 Y HA 0.761 5.311 4.550 -0.000 0.000 0.346 276 Y C 0.019 175.768 175.900 -0.253 0.000 0.997 276 Y CA -0.826 57.171 58.100 -0.172 0.000 1.025 276 Y CB 2.036 40.411 38.460 -0.141 0.000 1.263 276 Y HN 0.696 nan 8.280 nan 0.000 0.454 277 R N 4.708 124.941 120.500 -0.445 0.000 2.393 277 R HA 0.547 4.887 4.340 0.000 0.000 0.310 277 R C -0.787 175.309 176.300 -0.341 0.000 0.968 277 R CA -0.594 55.229 56.100 -0.461 0.000 0.867 277 R CB 0.930 31.009 30.300 -0.367 0.000 1.124 277 R HN 0.909 nan 8.270 nan 0.000 0.450 278 R N 3.258 123.542 120.500 -0.360 0.000 2.659 278 R HA 0.216 4.556 4.340 0.000 0.000 0.418 278 R C -0.437 175.721 176.300 -0.236 0.000 1.076 278 R CA -0.325 55.660 56.100 -0.192 0.000 1.093 278 R CB 0.421 30.656 30.300 -0.109 0.000 1.400 278 R HN 0.766 nan 8.270 nan 0.000 0.583 279 C N -1.831 117.279 119.300 -0.317 0.000 3.308 279 C HA 0.607 5.067 4.460 0.000 0.000 0.360 279 C C -0.141 174.779 174.990 -0.117 0.000 1.695 279 C CA -1.543 57.339 59.018 -0.227 0.000 1.366 279 C CB 1.195 28.750 27.740 -0.308 0.000 2.121 279 C HN 0.321 nan 8.230 nan 0.000 0.442 280 R N 1.222 121.702 120.500 -0.033 0.000 2.480 280 R HA 0.446 4.786 4.340 0.000 0.000 0.303 280 R C 0.135 176.483 176.300 0.079 0.000 0.985 280 R CA 0.919 57.052 56.100 0.055 0.000 1.051 280 R CB -0.270 30.102 30.300 0.121 0.000 0.935 280 R HN 1.126 nan 8.270 nan 0.000 0.410 281 A N 3.768 126.649 122.820 0.102 0.000 2.362 281 A HA 0.205 4.525 4.320 0.000 0.000 0.276 281 A C 1.132 178.813 177.584 0.162 0.000 1.153 281 A CA 0.145 52.265 52.037 0.139 0.000 0.813 281 A CB 0.395 19.483 19.000 0.148 0.000 1.081 281 A HN 1.023 nan 8.150 nan 0.000 0.507 282 S N 2.314 118.123 115.700 0.181 0.000 2.453 282 S HA 0.012 4.482 4.470 0.000 0.000 0.231 282 S C 1.172 175.871 174.600 0.164 0.000 1.005 282 S CA 0.943 59.246 58.200 0.172 0.000 0.949 282 S CB -0.084 63.223 63.200 0.179 0.000 0.774 282 S HN 1.235 nan 8.310 nan 0.000 0.510 283 G N 1.993 110.916 108.800 0.205 0.000 4.125 283 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 283 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 283 G C -0.122 174.913 174.900 0.225 0.000 1.273 283 G CA -0.029 45.203 45.100 0.219 0.000 1.095 283 G HN 0.658 nan 8.290 nan 0.000 0.582 284 V N -2.468 117.560 119.914 0.190 0.000 3.046 284 V HA 0.579 4.699 4.120 0.000 0.000 0.316 284 V C 1.295 177.472 176.094 0.139 0.000 1.104 284 V CA -0.977 61.453 62.300 0.217 0.000 1.006 284 V CB 1.780 33.805 31.823 0.337 0.000 1.058 284 V HN 0.066 nan 8.190 nan 0.000 0.440 285 L N 2.679 123.997 121.223 0.158 0.000 2.083 285 L HA -0.037 4.303 4.340 0.000 0.000 0.209 285 L C 2.280 179.154 176.870 0.007 0.000 1.083 285 L CA 3.067 57.974 54.840 0.112 0.000 0.752 285 L CB -0.756 41.397 42.059 0.157 0.000 0.899 285 L HN 1.078 nan 8.230 nan 0.000 0.433 286 T N -5.502 108.974 114.554 -0.129 0.000 3.194 286 T HA 0.008 4.358 4.350 0.000 0.000 0.251 286 T C 1.531 176.160 174.700 -0.119 0.000 1.132 286 T CA 0.742 62.706 62.100 -0.227 0.000 1.028 286 T CB -0.722 67.819 68.868 -0.545 0.000 0.976 286 T HN 0.281 nan 8.240 nan 0.000 0.535 287 T N 1.880 116.403 114.554 -0.051 0.000 2.674 287 T HA -0.127 4.223 4.350 0.000 0.000 0.265 287 T C 2.239 176.955 174.700 0.028 0.000 1.039 287 T CA 1.614 63.724 62.100 0.016 0.000 1.150 287 T CB -0.626 68.278 68.868 0.059 0.000 0.864 287 T HN 0.521 nan 8.240 nan 0.000 0.427 288 S N -0.038 115.649 115.700 -0.022 0.000 2.353 288 S HA -0.172 4.298 4.470 0.000 0.000 0.222 288 S C 2.448 177.056 174.600 0.014 0.000 1.035 288 S CA 1.559 59.730 58.200 -0.049 0.000 1.025 288 S CB -0.960 62.091 63.200 -0.248 0.000 0.902 288 S HN 0.666 nan 8.310 nan 0.000 0.440 289 C N 1.205 120.485 119.300 -0.033 0.000 2.440 289 C HA 0.145 4.605 4.460 0.000 0.000 0.278 289 C C 2.794 177.827 174.990 0.072 0.000 1.295 289 C CA 0.985 60.005 59.018 0.002 0.000 1.738 289 C CB -1.813 25.886 27.740 -0.068 0.000 1.987 289 C HN 0.714 nan 8.230 nan 0.000 0.492 290 G N 0.511 109.361 108.800 0.084 0.000 2.404 290 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 290 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 290 G C 1.525 176.518 174.900 0.155 0.000 1.174 290 G CA 0.949 46.112 45.100 0.105 0.000 0.780 290 G HN 0.571 nan 8.290 nan 0.000 0.537 291 N N 0.533 119.338 118.700 0.174 0.000 2.120 291 N HA -0.083 4.657 4.740 0.000 0.000 0.188 291 N C 2.413 177.993 175.510 0.117 0.000 1.024 291 N CA 1.657 54.837 53.050 0.217 0.000 0.852 291 N CB -0.746 37.774 38.487 0.055 0.000 1.003 291 N HN 0.251 nan 8.380 nan 0.000 0.424 292 T N 1.814 116.436 114.554 0.113 0.000 2.708 292 T HA -0.020 4.330 4.350 0.000 0.000 0.266 292 T C 2.164 176.953 174.700 0.149 0.000 1.037 292 T CA 0.699 62.881 62.100 0.135 0.000 1.146 292 T CB -0.346 68.666 68.868 0.241 0.000 0.865 292 T HN 0.124 nan 8.240 nan 0.000 0.435 293 L N 0.676 121.965 121.223 0.111 0.000 2.012 293 L HA -0.146 4.194 4.340 0.000 0.000 0.210 293 L C 2.975 179.945 176.870 0.167 0.000 1.073 293 L CA 1.391 56.288 54.840 0.095 0.000 0.748 293 L CB -1.083 40.990 42.059 0.023 0.000 0.891 293 L HN 0.292 nan 8.230 nan 0.000 0.431 294 T N -1.446 113.226 114.554 0.197 0.000 2.777 294 T HA -0.227 4.123 4.350 0.000 0.000 0.266 294 T C 1.995 176.893 174.700 0.330 0.000 1.040 294 T CA 1.435 63.681 62.100 0.244 0.000 1.141 294 T CB -0.467 68.579 68.868 0.295 0.000 0.868 294 T HN 0.478 nan 8.240 nan 0.000 0.444 295 C N 0.671 120.219 119.300 0.412 0.000 2.446 295 C HA -0.053 4.407 4.460 0.000 0.000 0.277 295 C C 2.403 177.553 174.990 0.267 0.000 1.275 295 C CA 0.394 59.645 59.018 0.387 0.000 1.727 295 C CB -1.392 26.450 27.740 0.170 0.000 2.010 295 C HN 0.648 nan 8.230 nan 0.000 0.486 296 Y N 1.101 121.467 120.300 0.110 0.000 2.200 296 Y HA -0.055 4.494 4.550 -0.000 0.000 0.290 296 Y C 2.145 178.067 175.900 0.038 0.000 1.137 296 Y CA 1.987 60.128 58.100 0.069 0.000 1.163 296 Y CB -0.583 37.901 38.460 0.041 0.000 0.988 296 Y HN 0.328 nan 8.280 nan 0.000 0.518 297 L N 1.125 122.389 121.223 0.069 0.000 2.017 297 L HA -0.183 4.157 4.340 0.000 0.000 0.208 297 L C 2.110 178.884 176.870 -0.160 0.000 1.073 297 L CA 1.994 56.763 54.840 -0.118 0.000 0.745 297 L CB -0.901 41.082 42.059 -0.126 0.000 0.894 297 L HN 0.139 nan 8.230 nan 0.000 0.432 298 K N -0.398 119.989 120.400 -0.022 0.000 2.026 298 K HA -0.094 4.226 4.320 0.000 0.000 0.208 298 K C 2.109 178.727 176.600 0.029 0.000 1.048 298 K CA 1.394 57.699 56.287 0.031 0.000 0.929 298 K CB -0.459 32.149 32.500 0.180 0.000 0.713 298 K HN 0.507 nan 8.250 nan 0.000 0.439 299 A N 1.161 123.984 122.820 0.005 0.000 1.902 299 A HA -0.166 4.154 4.320 0.000 0.000 0.217 299 A C 2.230 179.834 177.584 0.034 0.000 1.181 299 A CA 1.965 54.031 52.037 0.047 0.000 0.623 299 A CB -0.534 18.567 19.000 0.169 0.000 0.818 299 A HN 0.194 nan 8.150 nan 0.000 0.443 300 S N -0.022 115.578 115.700 -0.167 0.000 2.355 300 S HA -0.001 4.469 4.470 0.000 0.000 0.222 300 S C 2.320 176.864 174.600 -0.093 0.000 1.031 300 S CA 1.126 59.205 58.200 -0.202 0.000 0.993 300 S CB -0.508 62.420 63.200 -0.453 0.000 0.859 300 S HN 0.801 nan 8.310 nan 0.000 0.453 301 A N 1.575 124.350 122.820 -0.074 0.000 1.933 301 A HA 0.129 4.449 4.320 0.000 0.000 0.218 301 A C 2.323 179.972 177.584 0.108 0.000 1.175 301 A CA 1.654 53.716 52.037 0.042 0.000 0.628 301 A CB -0.977 18.045 19.000 0.038 0.000 0.814 301 A HN 0.513 nan 8.150 nan 0.000 0.444 302 A N -1.282 121.584 122.820 0.076 0.000 1.930 302 A HA -0.114 4.206 4.320 0.000 0.000 0.217 302 A C 2.255 179.825 177.584 -0.024 0.000 1.175 302 A CA 1.485 53.413 52.037 -0.182 0.000 0.627 302 A CB -1.164 17.324 19.000 -0.853 0.000 0.815 302 A HN 0.571 nan 8.150 nan 0.000 0.443 303 C N -0.851 118.561 119.300 0.186 0.000 2.429 303 C HA -0.077 4.383 4.460 0.000 0.000 0.277 303 C C 2.915 177.923 174.990 0.030 0.000 1.262 303 C CA 1.094 60.269 59.018 0.262 0.000 1.733 303 C CB -1.240 26.620 27.740 0.200 0.000 2.010 303 C HN 0.599 nan 8.230 nan 0.000 0.483 304 R N 0.860 121.281 120.500 -0.133 0.000 2.066 304 R HA -0.086 4.254 4.340 0.000 0.000 0.232 304 R C 2.450 178.462 176.300 -0.481 0.000 1.131 304 R CA 1.555 57.426 56.100 -0.382 0.000 0.955 304 R CB -0.611 29.310 30.300 -0.631 0.000 0.851 304 R HN 0.527 nan 8.270 nan 0.000 0.432 305 A N 1.506 124.089 122.820 -0.394 0.000 1.892 305 A HA -0.183 4.137 4.320 0.000 0.000 0.218 305 A C 2.322 179.896 177.584 -0.015 0.000 1.188 305 A CA 1.992 53.981 52.037 -0.080 0.000 0.631 305 A CB -0.701 18.310 19.000 0.019 0.000 0.822 305 A HN 0.425 nan 8.150 nan 0.000 0.447 306 A N -1.664 121.161 122.820 0.008 0.000 2.168 306 A HA 0.193 4.513 4.320 0.000 0.000 0.215 306 A C 1.094 178.701 177.584 0.039 0.000 1.152 306 A CA 1.218 53.289 52.037 0.055 0.000 0.716 306 A CB -0.387 18.705 19.000 0.153 0.000 0.794 306 A HN 0.541 nan 8.150 nan 0.000 0.465 307 K N -1.410 118.996 120.400 0.010 0.000 3.071 307 K HA -0.152 4.168 4.320 0.000 0.000 0.265 307 K C -0.710 175.902 176.600 0.020 0.000 1.060 307 K CA 0.573 56.864 56.287 0.008 0.000 0.767 307 K CB -2.103 30.408 32.500 0.019 0.000 1.241 307 K HN 0.567 nan 8.250 nan 0.000 0.486 308 L N 1.695 122.939 121.223 0.035 0.000 2.410 308 L HA 0.060 4.400 4.340 0.000 0.000 0.273 308 L C 0.943 177.823 176.870 0.016 0.000 1.152 308 L CA -0.318 54.544 54.840 0.037 0.000 0.855 308 L CB 0.466 42.565 42.059 0.068 0.000 1.129 308 L HN 0.107 nan 8.230 nan 0.000 0.463 309 Q N 2.548 122.351 119.800 0.005 0.000 2.279 309 Q HA 0.125 4.465 4.340 0.000 0.000 0.256 309 Q C -0.480 175.509 176.000 -0.019 0.000 0.937 309 Q CA -0.332 55.466 55.803 -0.007 0.000 0.933 309 Q CB 0.915 29.646 28.738 -0.012 0.000 1.189 309 Q HN 0.478 nan 8.270 nan 0.000 0.417 310 D N 0.648 121.038 120.400 -0.017 0.000 2.760 310 D HA -0.148 4.492 4.640 0.000 0.000 0.244 310 D C -1.006 175.277 176.300 -0.028 0.000 1.123 310 D CA 0.278 54.263 54.000 -0.025 0.000 0.719 310 D CB -1.169 39.606 40.800 -0.042 0.000 1.045 310 D HN 0.573 nan 8.370 nan 0.000 0.426 311 C N 1.320 120.611 119.300 -0.014 0.000 2.667 311 C HA 0.223 4.683 4.460 0.000 0.000 0.392 311 C C 1.055 176.043 174.990 -0.002 0.000 1.332 311 C CA -0.042 58.966 59.018 -0.017 0.000 1.594 311 C CB -0.904 26.838 27.740 0.003 0.000 2.345 311 C HN 0.305 nan 8.230 nan 0.000 0.594 312 T N 6.338 120.883 114.554 -0.014 0.000 2.767 312 T HA 0.451 4.801 4.350 0.000 0.000 0.288 312 T C -0.113 174.616 174.700 0.048 0.000 0.963 312 T CA -0.171 61.955 62.100 0.042 0.000 1.019 312 T CB 0.919 69.797 68.868 0.016 0.000 0.923 312 T HN 0.522 nan 8.240 nan 0.000 0.468 313 M N 3.119 122.795 119.600 0.126 0.000 2.537 313 M HA 0.637 5.117 4.480 0.000 0.000 0.324 313 M C -1.163 175.255 176.300 0.196 0.000 1.187 313 M CA -0.878 54.496 55.300 0.124 0.000 0.993 313 M CB 1.670 34.350 32.600 0.135 0.000 1.666 313 M HN 0.393 nan 8.290 nan 0.000 0.461 314 L N 3.247 124.544 121.223 0.125 0.000 2.446 314 L HA 0.657 4.997 4.340 0.000 0.000 0.268 314 L C -1.728 175.135 176.870 -0.011 0.000 0.975 314 L CA -0.383 54.501 54.840 0.074 0.000 0.848 314 L CB 1.690 43.829 42.059 0.133 0.000 1.225 314 L HN 0.459 nan 8.230 nan 0.000 0.410 315 V N 4.235 124.117 119.914 -0.053 0.000 2.487 315 V HA 0.554 4.674 4.120 0.000 0.000 0.298 315 V C -0.619 175.304 176.094 -0.286 0.000 1.028 315 V CA -0.614 61.644 62.300 -0.070 0.000 0.860 315 V CB 1.829 33.708 31.823 0.092 0.000 0.991 315 V HN 0.765 nan 8.190 nan 0.000 0.427 316 N N 3.975 122.457 118.700 -0.363 0.000 2.696 316 N HA 0.608 5.348 4.740 0.000 0.000 0.246 316 N C 0.678 176.080 175.510 -0.179 0.000 1.057 316 N CA 0.553 53.187 53.050 -0.693 0.000 0.867 316 N CB 1.631 39.538 38.487 -0.967 0.000 1.141 316 N HN 1.020 nan 8.380 nan 0.000 0.517 317 G N 2.482 111.337 108.800 0.092 0.000 2.596 317 G HA2 -0.414 3.546 3.960 0.000 0.000 0.304 317 G HA3 -0.414 3.546 3.960 0.000 0.000 0.304 317 G C 0.569 175.329 174.900 -0.233 0.000 1.189 317 G CA 0.798 45.928 45.100 0.050 0.000 0.986 317 G HN 0.605 nan 8.290 nan 0.000 0.548 318 D N 1.264 121.427 120.400 -0.394 0.000 2.340 318 D HA 0.125 4.765 4.640 0.000 0.000 0.220 318 D C 0.457 176.588 176.300 -0.282 0.000 1.039 318 D CA 0.818 54.347 54.000 -0.786 0.000 0.866 318 D CB -0.109 40.231 40.800 -0.767 0.000 0.913 318 D HN 0.443 nan 8.370 nan 0.000 0.523 319 D N 0.476 120.792 120.400 -0.140 0.000 2.277 319 D HA 0.322 4.962 4.640 0.000 0.000 0.249 319 D C -1.034 175.248 176.300 -0.030 0.000 1.134 319 D CA -0.530 53.439 54.000 -0.051 0.000 0.863 319 D CB 1.240 42.007 40.800 -0.056 0.000 1.143 319 D HN 0.018 nan 8.370 nan 0.000 0.458 320 L N 5.086 126.337 121.223 0.047 0.000 2.438 320 L HA 0.470 4.810 4.340 0.000 0.000 0.270 320 L C -1.803 175.090 176.870 0.039 0.000 0.972 320 L CA -0.726 54.161 54.840 0.078 0.000 0.831 320 L CB 1.833 44.018 42.059 0.209 0.000 1.273 320 L HN 0.138 nan 8.230 nan 0.000 0.405 321 V N 6.057 125.948 119.914 -0.039 0.000 2.638 321 V HA 0.776 4.896 4.120 0.000 0.000 0.306 321 V C -1.381 174.566 176.094 -0.245 0.000 1.052 321 V CA -0.368 61.848 62.300 -0.141 0.000 0.885 321 V CB 2.359 34.129 31.823 -0.090 0.000 0.999 321 V HN 0.570 nan 8.190 nan 0.000 0.424 322 V N 7.832 127.399 119.914 -0.579 0.000 2.459 322 V HA 0.591 4.712 4.120 0.000 0.000 0.295 322 V C -0.266 175.541 176.094 -0.478 0.000 1.029 322 V CA -0.462 61.456 62.300 -0.636 0.000 0.874 322 V CB 1.579 32.711 31.823 -1.151 0.000 0.985 322 V HN 0.747 nan 8.190 nan 0.000 0.438 323 I N 5.108 125.551 120.570 -0.212 0.000 2.406 323 I HA 0.698 4.868 4.170 0.000 0.000 0.290 323 I C 0.112 176.157 176.117 -0.119 0.000 0.999 323 I CA -0.244 60.996 61.300 -0.101 0.000 1.124 323 I CB 1.639 39.651 38.000 0.020 0.000 1.289 323 I HN 0.904 nan 8.210 nan 0.000 0.441 324 C N 2.383 121.610 119.300 -0.122 0.000 3.321 324 C HA 0.611 5.071 4.460 0.000 0.000 0.363 324 C C -0.549 174.362 174.990 -0.132 0.000 1.705 324 C CA -0.888 58.071 59.018 -0.098 0.000 1.298 324 C CB 1.721 29.437 27.740 -0.040 0.000 2.086 324 C HN 0.634 nan 8.230 nan 0.000 0.438 325 E N 1.566 121.711 120.200 -0.093 0.000 2.313 325 E HA 0.378 4.728 4.350 0.000 0.000 0.276 325 E C -0.113 176.457 176.600 -0.050 0.000 1.031 325 E CA 0.379 56.724 56.400 -0.092 0.000 0.857 325 E CB 1.765 31.424 29.700 -0.068 0.000 1.040 325 E HN 0.704 nan 8.360 nan 0.000 0.408 326 S N 0.975 116.651 115.700 -0.040 0.000 2.632 326 S HA 0.499 4.969 4.470 0.000 0.000 0.271 326 S C -0.062 174.552 174.600 0.023 0.000 1.260 326 S CA -0.038 58.182 58.200 0.033 0.000 1.010 326 S CB 0.763 64.029 63.200 0.110 0.000 0.965 326 S HN 0.516 nan 8.310 nan 0.000 0.534 327 A N 2.173 125.020 122.820 0.045 0.000 2.676 327 A HA 0.658 4.978 4.320 0.000 0.000 0.258 327 A C 0.590 178.187 177.584 0.023 0.000 0.898 327 A CA 0.135 52.185 52.037 0.022 0.000 1.087 327 A CB -0.619 18.391 19.000 0.017 0.000 1.214 327 A HN 1.966 nan 8.150 nan 0.000 0.474 328 G N -0.881 107.934 108.800 0.024 0.000 2.712 328 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 328 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 328 G C 0.516 175.432 174.900 0.026 0.000 1.321 328 G CA -0.113 44.983 45.100 -0.007 0.000 0.813 328 G HN 0.684 nan 8.290 nan 0.000 0.599 329 T N 0.545 115.084 114.554 -0.026 0.000 2.684 329 T HA -0.163 4.187 4.350 0.000 0.000 0.267 329 T C 2.274 177.008 174.700 0.057 0.000 1.036 329 T CA 1.986 64.100 62.100 0.024 0.000 1.148 329 T CB -0.210 68.630 68.868 -0.047 0.000 0.863 329 T HN 0.563 nan 8.240 nan 0.000 0.436 330 Q N 0.272 120.085 119.800 0.023 0.000 2.079 330 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 330 Q C 2.162 178.176 176.000 0.024 0.000 0.974 330 Q CA 1.168 56.983 55.803 0.020 0.000 0.840 330 Q CB -0.035 28.707 28.738 0.007 0.000 0.898 330 Q HN 0.475 nan 8.270 nan 0.000 0.430 331 E N 0.151 120.366 120.200 0.026 0.000 2.318 331 E HA -0.048 4.302 4.350 0.000 0.000 0.193 331 E C 1.362 177.978 176.600 0.027 0.000 0.998 331 E CA 0.305 56.718 56.400 0.022 0.000 0.859 331 E CB 0.096 29.806 29.700 0.017 0.000 0.812 331 E HN 0.297 nan 8.360 nan 0.000 0.492 332 D N 1.002 121.434 120.400 0.053 0.000 2.149 332 D HA -0.052 4.588 4.640 0.000 0.000 0.201 332 D C 1.765 178.067 176.300 0.002 0.000 0.972 332 D CA 1.278 55.308 54.000 0.049 0.000 0.835 332 D CB -0.035 40.847 40.800 0.137 0.000 0.966 332 D HN 0.137 nan 8.370 nan 0.000 0.476 333 A N 0.666 123.500 122.820 0.023 0.000 2.015 333 A HA 0.072 4.392 4.320 0.000 0.000 0.219 333 A C 2.202 179.776 177.584 -0.017 0.000 1.163 333 A CA 1.708 53.743 52.037 -0.004 0.000 0.646 333 A CB -0.315 18.697 19.000 0.021 0.000 0.806 333 A HN 0.220 nan 8.150 nan 0.000 0.448 334 A N -0.752 122.065 122.820 -0.005 0.000 1.874 334 A HA 0.029 4.349 4.320 0.000 0.000 0.214 334 A C 2.410 179.990 177.584 -0.006 0.000 1.189 334 A CA 1.713 53.748 52.037 -0.003 0.000 0.615 334 A CB -0.794 18.209 19.000 0.004 0.000 0.830 334 A HN 0.401 nan 8.150 nan 0.000 0.443 335 S N 0.159 115.855 115.700 -0.007 0.000 2.382 335 S HA -0.074 4.396 4.470 0.000 0.000 0.228 335 S C 1.820 176.411 174.600 -0.014 0.000 1.027 335 S CA 1.225 59.426 58.200 0.001 0.000 0.991 335 S CB -0.388 62.816 63.200 0.006 0.000 0.823 335 S HN 0.463 nan 8.310 nan 0.000 0.469 336 L N 0.915 122.075 121.223 -0.104 0.000 2.083 336 L HA -0.087 4.253 4.340 0.000 0.000 0.209 336 L C 2.654 179.497 176.870 -0.044 0.000 1.083 336 L CA 1.375 56.087 54.840 -0.213 0.000 0.752 336 L CB -0.634 41.202 42.059 -0.373 0.000 0.899 336 L HN 0.300 nan 8.230 nan 0.000 0.433 337 R N -0.549 119.936 120.500 -0.024 0.000 2.096 337 R HA -0.121 4.219 4.340 0.000 0.000 0.235 337 R C 2.253 178.565 176.300 0.020 0.000 1.127 337 R CA 1.097 57.201 56.100 0.006 0.000 0.968 337 R CB -0.256 30.042 30.300 -0.004 0.000 0.861 337 R HN 0.199 nan 8.270 nan 0.000 0.440 338 V N 0.608 120.534 119.914 0.020 0.000 2.307 338 V HA -0.254 3.866 4.120 0.000 0.000 0.245 338 V C 1.922 178.027 176.094 0.017 0.000 1.045 338 V CA 1.778 64.086 62.300 0.012 0.000 1.024 338 V CB -0.631 31.202 31.823 0.018 0.000 0.651 338 V HN 0.222 nan 8.190 nan 0.000 0.449 339 F N 1.600 121.498 119.950 -0.086 0.000 2.063 339 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 339 F C 2.474 178.209 175.800 -0.107 0.000 1.109 339 F CA 2.549 60.490 58.000 -0.097 0.000 1.212 339 F CB -0.581 38.354 39.000 -0.108 0.000 0.973 339 F HN 0.131 nan 8.300 nan 0.000 0.480 340 T N -0.260 114.385 114.554 0.152 0.000 2.746 340 T HA -0.209 4.141 4.350 0.000 0.000 0.267 340 T C 1.714 176.404 174.700 -0.017 0.000 1.039 340 T CA 1.704 63.894 62.100 0.150 0.000 1.142 340 T CB -0.369 68.639 68.868 0.234 0.000 0.866 340 T HN 0.380 nan 8.240 nan 0.000 0.444 341 E N 0.803 120.972 120.200 -0.051 0.000 2.085 341 E HA -0.105 4.245 4.350 0.000 0.000 0.194 341 E C 2.497 178.973 176.600 -0.205 0.000 0.994 341 E CA 1.094 57.437 56.400 -0.095 0.000 0.801 341 E CB -0.212 29.445 29.700 -0.072 0.000 0.743 341 E HN 0.489 nan 8.360 nan 0.000 0.453 342 A N 0.943 123.579 122.820 -0.308 0.000 1.855 342 A HA -0.194 4.126 4.320 0.000 0.000 0.215 342 A C 2.126 179.260 177.584 -0.750 0.000 1.191 342 A CA 1.315 53.010 52.037 -0.570 0.000 0.613 342 A CB -0.375 18.304 19.000 -0.535 0.000 0.829 342 A HN 0.135 nan 8.150 nan 0.000 0.442 343 M N 0.005 119.283 119.600 -0.537 0.000 2.108 343 M HA -0.155 4.325 4.480 0.000 0.000 0.257 343 M C 2.142 178.370 176.300 -0.121 0.000 1.071 343 M CA 2.212 57.330 55.300 -0.303 0.000 1.093 343 M CB -2.031 30.368 32.600 -0.335 0.000 1.345 343 M HN 0.477 nan 8.290 nan 0.000 0.403 344 T N -0.348 114.137 114.554 -0.116 0.000 2.777 344 T HA -0.078 4.272 4.350 0.000 0.000 0.266 344 T C 1.986 176.632 174.700 -0.091 0.000 1.040 344 T CA 0.945 63.012 62.100 -0.054 0.000 1.141 344 T CB -0.152 68.691 68.868 -0.041 0.000 0.868 344 T HN 0.372 nan 8.240 nan 0.000 0.444 345 R N 0.087 120.472 120.500 -0.193 0.000 2.120 345 R HA -0.068 4.272 4.340 0.000 0.000 0.234 345 R C 1.655 177.901 176.300 -0.090 0.000 1.123 345 R CA 1.152 57.139 56.100 -0.187 0.000 0.975 345 R CB -0.275 29.848 30.300 -0.295 0.000 0.866 345 R HN 0.435 nan 8.270 nan 0.000 0.446 346 Y N 0.003 120.248 120.300 -0.091 0.000 2.529 346 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 346 Y C 0.952 176.805 175.900 -0.079 0.000 1.177 346 Y CA -0.045 57.989 58.100 -0.109 0.000 1.305 346 Y CB -0.250 38.169 38.460 -0.068 0.000 1.047 346 Y HN -0.001 nan 8.280 nan 0.000 0.522 347 S N -0.388 115.353 115.700 0.070 0.000 3.990 347 S HA -0.095 4.375 4.470 0.000 0.000 0.346 347 S C -0.122 174.499 174.600 0.035 0.000 1.030 347 S CA 0.438 58.663 58.200 0.041 0.000 1.011 347 S CB -1.483 61.732 63.200 0.024 0.000 0.863 347 S HN 0.786 nan 8.310 nan 0.000 0.485 348 A N 1.562 124.425 122.820 0.072 0.000 3.453 348 A HA 0.599 4.919 4.320 0.000 0.000 0.262 348 A C -2.489 175.221 177.584 0.211 0.000 1.026 348 A CA -0.675 51.443 52.037 0.135 0.000 0.938 348 A CB 0.954 20.078 19.000 0.207 0.000 1.246 348 A HN 0.438 nan 8.150 nan 0.000 0.546 349 P HA 0.323 nan 4.420 nan 0.000 0.275 349 P C -2.853 174.489 177.300 0.070 0.000 1.227 349 P CA -1.069 62.086 63.100 0.092 0.000 0.781 349 P CB 0.864 32.553 31.700 -0.018 0.000 0.906 350 P HA 0.073 nan 4.420 nan 0.000 0.276 350 P C 0.936 178.172 177.300 -0.106 0.000 1.252 350 P CA 0.030 63.019 63.100 -0.185 0.000 0.802 350 P CB 0.623 32.129 31.700 -0.324 0.000 1.035 351 G N 1.050 109.786 108.800 -0.108 0.000 2.547 351 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 351 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 351 G C -0.090 174.771 174.900 -0.064 0.000 1.254 351 G CA 0.362 45.425 45.100 -0.060 0.000 0.817 351 G HN 0.505 nan 8.290 nan 0.000 0.551 352 D N 1.879 122.236 120.400 -0.071 0.000 2.177 352 D HA 0.343 4.983 4.640 0.000 0.000 0.247 352 D C -2.399 173.858 176.300 -0.072 0.000 1.063 352 D CA -1.249 52.718 54.000 -0.055 0.000 0.867 352 D CB 1.556 42.335 40.800 -0.035 0.000 1.168 352 D HN 0.073 nan 8.370 nan 0.000 0.445 353 P HA 0.085 nan 4.420 nan 0.000 0.264 353 P C -2.366 174.921 177.300 -0.021 0.000 1.193 353 P CA -0.843 62.241 63.100 -0.027 0.000 0.763 353 P CB -0.373 31.321 31.700 -0.011 0.000 0.810 354 P HA 0.098 nan 4.420 nan 0.000 0.271 354 P C -0.545 176.736 177.300 -0.032 0.000 1.218 354 P CA 0.213 63.323 63.100 0.016 0.000 0.780 354 P CB 0.668 32.413 31.700 0.075 0.000 0.901 355 Q N 2.392 122.190 119.800 -0.002 0.000 2.340 355 Q HA 0.403 4.743 4.340 0.000 0.000 0.268 355 Q C -2.326 173.669 176.000 -0.009 0.000 1.031 355 Q CA -2.137 53.658 55.803 -0.013 0.000 0.804 355 Q CB 1.787 30.534 28.738 0.015 0.000 1.286 355 Q HN 0.392 nan 8.270 nan 0.000 0.448 356 P HA 0.136 nan 4.420 nan 0.000 0.271 356 P C -0.429 176.755 177.300 -0.194 0.000 1.216 356 P CA -0.009 63.018 63.100 -0.123 0.000 0.771 356 P CB 1.185 32.794 31.700 -0.151 0.000 0.864 357 E N 2.010 122.060 120.200 -0.251 0.000 2.256 357 E HA 0.236 4.586 4.350 0.000 0.000 0.267 357 E C -0.411 176.021 176.600 -0.280 0.000 0.892 357 E CA -0.472 55.823 56.400 -0.174 0.000 0.775 357 E CB 1.502 31.197 29.700 -0.009 0.000 1.207 357 E HN 0.448 nan 8.360 nan 0.000 0.420 358 Y N -0.518 119.941 120.300 0.265 0.000 2.453 358 Y HA 0.163 4.713 4.550 -0.000 0.000 0.247 358 Y C 0.353 176.519 175.900 0.444 0.000 1.124 358 Y CA -0.446 57.868 58.100 0.355 0.000 1.243 358 Y CB 1.015 39.578 38.460 0.172 0.000 1.213 358 Y HN 0.298 nan 8.280 nan 0.000 0.523 359 D N 0.592 121.177 120.400 0.308 0.000 2.414 359 D HA 0.148 4.788 4.640 0.000 0.000 0.232 359 D C 0.844 176.970 176.300 -0.289 0.000 1.070 359 D CA -0.292 53.756 54.000 0.079 0.000 0.839 359 D CB 1.444 42.282 40.800 0.063 0.000 1.079 359 D HN 0.053 nan 8.370 nan 0.000 0.521 360 L N 4.010 124.746 121.223 -0.812 0.000 2.081 360 L HA -0.129 4.211 4.340 0.000 0.000 0.212 360 L C 1.478 178.011 176.870 -0.563 0.000 1.080 360 L CA 1.937 56.051 54.840 -1.209 0.000 0.754 360 L CB -0.287 40.765 42.059 -1.679 0.000 0.893 360 L HN 0.546 nan 8.230 nan 0.000 0.433 361 E N -0.801 119.190 120.200 -0.348 0.000 2.409 361 E HA -0.127 4.223 4.350 0.000 0.000 0.198 361 E C 1.810 178.323 176.600 -0.144 0.000 1.024 361 E CA 0.730 57.008 56.400 -0.203 0.000 0.861 361 E CB -0.126 29.504 29.700 -0.116 0.000 0.788 361 E HN 0.557 nan 8.360 nan 0.000 0.521 362 L N 0.744 121.883 121.223 -0.140 0.000 2.607 362 L HA 0.221 4.561 4.340 0.000 0.000 0.228 362 L C 0.522 177.346 176.870 -0.077 0.000 1.123 362 L CA -0.220 54.574 54.840 -0.077 0.000 0.890 362 L CB 0.262 42.301 42.059 -0.032 0.000 1.103 362 L HN 0.022 nan 8.230 nan 0.000 0.468 363 I N 0.204 120.697 120.570 -0.129 0.000 2.371 363 I HA 0.091 4.261 4.170 0.000 0.000 0.290 363 I C 0.062 176.135 176.117 -0.074 0.000 1.028 363 I CA 0.193 61.434 61.300 -0.098 0.000 1.345 363 I CB 1.162 39.074 38.000 -0.147 0.000 1.407 363 I HN -0.077 nan 8.210 nan 0.000 0.501 364 T N 5.086 119.621 114.554 -0.032 0.000 2.753 364 T HA 0.351 4.701 4.350 0.000 0.000 0.297 364 T C -0.092 174.607 174.700 -0.001 0.000 0.981 364 T CA -0.601 61.492 62.100 -0.013 0.000 0.956 364 T CB 0.566 69.435 68.868 0.001 0.000 0.936 364 T HN 0.722 nan 8.240 nan 0.000 0.463 365 S N 1.073 116.771 115.700 -0.002 0.000 2.532 365 S HA 0.419 4.889 4.470 0.000 0.000 0.299 365 S C 0.270 174.882 174.600 0.020 0.000 1.105 365 S CA -0.787 57.412 58.200 -0.001 0.000 1.018 365 S CB 0.610 63.793 63.200 -0.027 0.000 1.021 365 S HN 0.844 nan 8.310 nan 0.000 0.483 366 C N 2.599 121.911 119.300 0.020 0.000 4.167 366 C HA -0.179 4.281 4.460 0.000 0.000 0.302 366 C C 1.457 176.516 174.990 0.115 0.000 1.384 366 C CA 0.695 59.746 59.018 0.055 0.000 2.041 366 C CB -3.290 24.474 27.740 0.040 0.000 1.303 366 C HN 1.609 nan 8.230 nan 0.000 0.718 367 S N -2.390 113.365 115.700 0.092 0.000 3.011 367 S HA -0.221 4.249 4.470 0.000 0.000 0.278 367 S C 0.292 174.957 174.600 0.108 0.000 1.300 367 S CA 1.470 59.728 58.200 0.097 0.000 1.248 367 S CB -0.959 62.314 63.200 0.121 0.000 1.517 367 S HN 1.067 nan 8.310 nan 0.000 0.685 368 S N 2.423 118.197 115.700 0.123 0.000 2.568 368 S HA 0.685 5.155 4.470 0.000 0.000 0.302 368 S C -0.189 174.446 174.600 0.058 0.000 1.082 368 S CA -0.932 57.359 58.200 0.152 0.000 1.009 368 S CB 1.537 64.894 63.200 0.261 0.000 1.069 368 S HN 0.581 nan 8.310 nan 0.000 0.500 369 N N -0.125 118.594 118.700 0.031 0.000 2.265 369 N HA 0.447 5.187 4.740 0.000 0.000 0.300 369 N C -1.211 174.239 175.510 -0.100 0.000 1.148 369 N CA -0.639 52.383 53.050 -0.047 0.000 0.772 369 N CB 1.153 39.606 38.487 -0.056 0.000 1.434 369 N HN 0.298 nan 8.380 nan 0.000 0.481 370 V N 0.654 120.474 119.914 -0.155 0.000 2.614 370 V HA 0.311 4.431 4.120 0.000 0.000 0.291 370 V C 0.533 176.492 176.094 -0.224 0.000 1.049 370 V CA 0.117 62.297 62.300 -0.198 0.000 1.038 370 V CB 0.776 32.465 31.823 -0.223 0.000 0.980 370 V HN 0.854 nan 8.190 nan 0.000 0.481 371 S N 2.877 118.353 115.700 -0.373 0.000 2.685 371 S HA 0.780 5.250 4.470 0.000 0.000 0.282 371 S C -1.349 173.089 174.600 -0.270 0.000 1.159 371 S CA -0.465 57.530 58.200 -0.343 0.000 0.833 371 S CB 2.079 65.034 63.200 -0.408 0.000 1.151 371 S HN 0.651 nan 8.310 nan 0.000 0.485 372 V N 1.354 121.238 119.914 -0.050 0.000 2.735 372 V HA 0.981 5.101 4.120 0.000 0.000 0.310 372 V C -0.176 175.889 176.094 -0.049 0.000 1.061 372 V CA 0.282 62.508 62.300 -0.123 0.000 0.913 372 V CB 1.211 32.792 31.823 -0.402 0.000 1.005 372 V HN 1.267 nan 8.190 nan 0.000 0.428 373 A N 4.435 127.087 122.820 -0.280 0.000 2.548 373 A HA 0.958 5.278 4.320 0.000 0.000 0.282 373 A C -1.539 175.553 177.584 -0.818 0.000 1.288 373 A CA -0.511 51.208 52.037 -0.529 0.000 0.748 373 A CB 1.575 20.097 19.000 -0.797 0.000 1.339 373 A HN 1.008 nan 8.150 nan 0.000 0.475 374 H N 0.069 118.764 119.070 -0.626 0.000 2.679 374 H HA 0.477 5.033 4.556 0.000 0.000 0.360 374 H C -0.888 174.130 175.328 -0.516 0.000 1.105 374 H CA -0.414 55.286 56.048 -0.580 0.000 1.196 374 H CB 1.352 30.701 29.762 -0.688 0.000 1.636 374 H HN 0.789 nan 8.280 nan 0.000 0.531 375 D N 1.034 121.363 120.400 -0.119 0.000 2.440 375 D HA 0.195 4.835 4.640 0.000 0.000 0.269 375 D C 1.147 177.557 176.300 0.183 0.000 1.249 375 D CA -0.394 53.610 54.000 0.006 0.000 1.055 375 D CB 0.296 41.092 40.800 -0.007 0.000 1.104 375 D HN 0.505 nan 8.370 nan 0.000 0.561 376 A N -0.789 122.118 122.820 0.145 0.000 2.168 376 A HA -0.016 4.304 4.320 0.000 0.000 0.215 376 A C 1.846 179.488 177.584 0.096 0.000 1.152 376 A CA 1.371 53.484 52.037 0.127 0.000 0.716 376 A CB -0.852 18.192 19.000 0.074 0.000 0.794 376 A HN 0.551 nan 8.150 nan 0.000 0.465 377 S N -2.367 113.387 115.700 0.090 0.000 2.575 377 S HA 0.395 4.865 4.470 0.000 0.000 0.215 377 S C 1.381 176.032 174.600 0.085 0.000 0.966 377 S CA 1.014 59.255 58.200 0.067 0.000 0.911 377 S CB -0.106 63.121 63.200 0.045 0.000 0.780 377 S HN 1.776 nan 8.310 nan 0.000 0.514 378 G N 1.285 110.174 108.800 0.147 0.000 2.176 378 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 378 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 378 G C -0.019 174.974 174.900 0.155 0.000 0.979 378 G CA 0.239 45.432 45.100 0.155 0.000 0.641 378 G HN 0.786 nan 8.290 nan 0.000 0.530 379 K N 0.951 121.403 120.400 0.085 0.000 2.350 379 K HA 0.472 4.792 4.320 0.000 0.000 0.279 379 K C 0.839 177.395 176.600 -0.074 0.000 1.027 379 K CA -0.580 55.723 56.287 0.027 0.000 0.969 379 K CB 0.286 32.789 32.500 0.004 0.000 0.954 379 K HN 0.296 nan 8.250 nan 0.000 0.474 380 R N 2.037 122.440 120.500 -0.162 0.000 2.537 380 R HA 0.164 4.504 4.340 0.000 0.000 0.280 380 R C -0.890 175.166 176.300 -0.406 0.000 1.058 380 R CA -0.237 55.596 56.100 -0.445 0.000 1.057 380 R CB 0.856 30.901 30.300 -0.424 0.000 0.973 380 R HN 0.303 nan 8.270 nan 0.000 0.438 381 V N 4.673 124.287 119.914 -0.501 0.000 2.577 381 V HA 0.253 4.373 4.120 0.000 0.000 0.303 381 V C -1.078 174.824 176.094 -0.319 0.000 1.042 381 V CA -0.881 61.233 62.300 -0.310 0.000 0.872 381 V CB 1.410 33.111 31.823 -0.203 0.000 0.998 381 V HN 0.591 nan 8.190 nan 0.000 0.423 382 Y N 5.313 125.607 120.300 -0.010 0.000 2.308 382 Y HA 0.658 5.208 4.550 0.000 0.000 0.329 382 Y C -0.007 175.953 175.900 0.100 0.000 1.111 382 Y CA -0.285 57.817 58.100 0.003 0.000 1.179 382 Y CB 1.177 39.595 38.460 -0.071 0.000 1.201 382 Y HN 0.727 nan 8.280 nan 0.000 0.483 383 Y N -0.107 120.247 120.300 0.089 0.000 2.597 383 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 383 Y C -2.142 173.809 175.900 0.085 0.000 1.097 383 Y CA -2.103 56.031 58.100 0.058 0.000 1.037 383 Y CB 0.749 39.211 38.460 0.003 0.000 1.305 383 Y HN 0.418 nan 8.280 nan 0.000 0.463 384 L N 2.475 123.740 121.223 0.069 0.000 2.325 384 L HA 0.768 5.108 4.340 0.000 0.000 0.279 384 L C 0.276 177.299 176.870 0.255 0.000 1.054 384 L CA -0.399 54.471 54.840 0.050 0.000 0.804 384 L CB 1.900 44.024 42.059 0.109 0.000 1.200 384 L HN 0.986 nan 8.230 nan 0.000 0.436 385 T N 2.054 116.728 114.554 0.200 0.000 2.778 385 T HA 0.809 5.159 4.350 0.000 0.000 0.293 385 T C -1.216 173.619 174.700 0.226 0.000 1.144 385 T CA -0.684 61.616 62.100 0.332 0.000 1.010 385 T CB 1.627 70.667 68.868 0.287 0.000 1.325 385 T HN 0.787 nan 8.240 nan 0.000 0.515 386 R N 0.505 121.086 120.500 0.134 0.000 2.766 386 R HA 0.507 4.847 4.340 0.000 0.000 0.270 386 R C -1.298 174.869 176.300 -0.222 0.000 1.035 386 R CA -1.042 55.023 56.100 -0.060 0.000 0.911 386 R CB 0.393 30.607 30.300 -0.142 0.000 1.243 386 R HN 0.531 nan 8.270 nan 0.000 0.460 387 D N 1.149 121.407 120.400 -0.237 0.000 2.487 387 D HA 0.043 4.683 4.640 0.000 0.000 0.243 387 D C -1.453 174.491 176.300 -0.593 0.000 1.154 387 D CA -1.163 52.645 54.000 -0.320 0.000 0.876 387 D CB 1.268 41.959 40.800 -0.182 0.000 1.161 387 D HN 0.286 nan 8.370 nan 0.000 0.478 388 P HA 0.027 nan 4.420 nan 0.000 0.249 388 P C 1.186 178.146 177.300 -0.567 0.000 1.229 388 P CA 0.187 62.599 63.100 -1.147 0.000 0.788 388 P CB 0.311 31.299 31.700 -1.187 0.000 1.072 389 T N -0.468 113.881 114.554 -0.341 0.000 2.635 389 T HA -0.161 4.189 4.350 0.000 0.000 0.267 389 T C 1.678 176.306 174.700 -0.120 0.000 1.040 389 T CA 2.427 64.427 62.100 -0.167 0.000 1.156 389 T CB -1.152 67.663 68.868 -0.087 0.000 0.863 389 T HN 0.201 nan 8.240 nan 0.000 0.430 390 T N 1.969 116.451 114.554 -0.120 0.000 2.770 390 T HA -0.028 4.322 4.350 0.000 0.000 0.263 390 T C -0.537 174.107 174.700 -0.093 0.000 1.039 390 T CA 1.047 63.104 62.100 -0.072 0.000 1.142 390 T CB -1.249 67.611 68.868 -0.014 0.000 0.868 390 T HN 0.322 nan 8.240 nan 0.000 0.435 391 P HA -0.049 nan 4.420 nan 0.000 0.216 391 P C 1.473 178.784 177.300 0.018 0.000 1.154 391 P CA 1.022 64.095 63.100 -0.045 0.000 0.865 391 P CB -0.191 31.435 31.700 -0.123 0.000 0.789 392 L N -1.582 119.605 121.223 -0.059 0.000 2.109 392 L HA -0.096 4.244 4.340 0.000 0.000 0.207 392 L C 2.487 179.383 176.870 0.043 0.000 1.086 392 L CA 1.321 56.160 54.840 -0.001 0.000 0.760 392 L CB -1.143 40.876 42.059 -0.066 0.000 0.910 392 L HN -0.054 nan 8.230 nan 0.000 0.437 393 A N 0.467 123.302 122.820 0.024 0.000 1.908 393 A HA -0.223 4.097 4.320 0.000 0.000 0.218 393 A C 2.381 180.023 177.584 0.098 0.000 1.181 393 A CA 1.622 53.695 52.037 0.060 0.000 0.627 393 A CB -0.465 18.551 19.000 0.026 0.000 0.818 393 A HN 0.335 nan 8.150 nan 0.000 0.445 394 R N -0.639 119.891 120.500 0.051 0.000 2.092 394 R HA 0.001 4.341 4.340 0.000 0.000 0.231 394 R C 2.485 178.928 176.300 0.239 0.000 1.119 394 R CA 1.035 57.185 56.100 0.084 0.000 0.970 394 R CB -0.479 29.810 30.300 -0.018 0.000 0.864 394 R HN 0.504 nan 8.270 nan 0.000 0.440 395 A N 1.548 124.532 122.820 0.273 0.000 1.908 395 A HA -0.173 4.147 4.320 0.000 0.000 0.218 395 A C 2.388 180.215 177.584 0.404 0.000 1.181 395 A CA 1.842 54.167 52.037 0.480 0.000 0.627 395 A CB -0.638 18.650 19.000 0.481 0.000 0.818 395 A HN 0.404 nan 8.150 nan 0.000 0.445 396 A N -1.467 121.484 122.820 0.219 0.000 1.873 396 A HA -0.171 4.149 4.320 0.000 0.000 0.215 396 A C 2.106 179.793 177.584 0.171 0.000 1.186 396 A CA 1.378 53.494 52.037 0.133 0.000 0.616 396 A CB -0.866 18.191 19.000 0.095 0.000 0.823 396 A HN 0.832 nan 8.150 nan 0.000 0.442 397 W N 1.110 122.444 121.300 0.056 0.000 2.358 397 W HA -0.146 4.515 4.660 0.000 0.000 0.303 397 W C 1.610 178.170 176.519 0.069 0.000 1.208 397 W CA 1.951 59.318 57.345 0.036 0.000 1.274 397 W CB -0.282 29.180 29.460 0.004 0.000 1.138 397 W HN 0.559 nan 8.180 nan 0.000 0.515 398 E N -0.908 119.546 120.200 0.423 0.000 2.347 398 E HA -0.111 4.239 4.350 0.000 0.000 0.196 398 E C 1.887 178.654 176.600 0.277 0.000 1.008 398 E CA 1.328 57.944 56.400 0.360 0.000 0.852 398 E CB -0.160 29.784 29.700 0.407 0.000 0.783 398 E HN 0.071 nan 8.360 nan 0.000 0.505 399 T N 0.232 114.941 114.554 0.259 0.000 2.962 399 T HA -0.054 4.296 4.350 0.000 0.000 0.270 399 T C 1.683 176.378 174.700 -0.009 0.000 1.088 399 T CA 1.169 63.351 62.100 0.137 0.000 1.127 399 T CB 0.113 69.065 68.868 0.140 0.000 0.883 399 T HN 0.226 nan 8.240 nan 0.000 0.493 400 A N 0.075 122.859 122.820 -0.060 0.000 2.211 400 A HA 0.348 4.668 4.320 0.000 0.000 0.208 400 A C 0.919 178.421 177.584 -0.136 0.000 1.250 400 A CA -0.160 51.798 52.037 -0.133 0.000 0.935 400 A CB 0.599 19.476 19.000 -0.206 0.000 0.982 400 A HN 0.081 nan 8.150 nan 0.000 0.490 401 R N 0.670 121.108 120.500 -0.103 0.000 2.480 401 R HA 0.361 4.701 4.340 0.000 0.000 0.306 401 R C -1.548 174.789 176.300 0.062 0.000 0.958 401 R CA -0.535 55.563 56.100 -0.002 0.000 0.861 401 R CB 0.724 31.059 30.300 0.058 0.000 1.171 401 R HN 0.447 nan 8.270 nan 0.000 0.445 402 H N 1.066 120.200 119.070 0.107 0.000 3.026 402 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 402 H C 0.522 175.919 175.328 0.115 0.000 1.022 402 H CA 0.882 56.997 56.048 0.112 0.000 1.477 402 H CB 0.539 30.344 29.762 0.071 0.000 1.510 402 H HN 0.492 nan 8.280 nan 0.000 0.535 403 T N 1.285 115.970 114.554 0.218 0.000 2.918 403 T HA 0.229 4.579 4.350 0.000 0.000 0.286 403 T C -1.438 173.315 174.700 0.087 0.000 1.026 403 T CA -2.020 60.168 62.100 0.146 0.000 1.031 403 T CB 1.895 70.845 68.868 0.137 0.000 1.046 403 T HN 0.333 nan 8.240 nan 0.000 0.479 404 P HA 0.092 nan 4.420 nan 0.000 0.219 404 P C 0.065 177.370 177.300 0.008 0.000 1.150 404 P CA 0.321 63.416 63.100 -0.009 0.000 0.814 404 P CB 0.143 31.815 31.700 -0.047 0.000 0.787 405 V N 1.664 121.572 119.914 -0.009 0.000 2.540 405 V HA 0.242 4.362 4.120 0.000 0.000 0.302 405 V C -0.094 175.964 176.094 -0.061 0.000 1.035 405 V CA -0.795 61.481 62.300 -0.041 0.000 0.873 405 V CB 1.850 33.641 31.823 -0.054 0.000 0.992 405 V HN 0.017 nan 8.190 nan 0.000 0.428 406 N N 2.999 121.611 118.700 -0.146 0.000 2.678 406 N HA 0.077 4.817 4.740 0.000 0.000 0.231 406 N C 1.288 176.571 175.510 -0.378 0.000 1.038 406 N CA 0.147 53.040 53.050 -0.260 0.000 0.932 406 N CB 1.618 39.804 38.487 -0.502 0.000 1.176 406 N HN 0.814 nan 8.380 nan 0.000 0.511 407 S N 2.348 117.954 115.700 -0.156 0.000 2.400 407 S HA -0.145 4.325 4.470 0.000 0.000 0.232 407 S C 1.863 176.419 174.600 -0.073 0.000 1.025 407 S CA 0.416 58.561 58.200 -0.092 0.000 0.993 407 S CB -0.462 62.730 63.200 -0.012 0.000 0.808 407 S HN 0.803 nan 8.310 nan 0.000 0.478 408 W N 1.183 122.394 121.300 -0.149 0.000 2.342 408 W HA -0.075 4.585 4.660 0.000 0.000 0.297 408 W C 1.682 178.123 176.519 -0.130 0.000 1.213 408 W CA 0.615 57.835 57.345 -0.208 0.000 1.251 408 W CB -0.990 28.003 29.460 -0.779 0.000 1.136 408 W HN 0.385 nan 8.180 nan 0.000 0.526 409 L N 2.763 123.353 121.223 -1.056 0.000 2.131 409 L HA 0.212 4.552 4.340 0.000 0.000 0.206 409 L C 2.655 179.320 176.870 -0.343 0.000 1.087 409 L CA 2.596 56.869 54.840 -0.945 0.000 0.767 409 L CB -1.337 39.931 42.059 -1.318 0.000 0.917 409 L HN 0.039 nan 8.230 nan 0.000 0.441 410 G N -0.628 108.010 108.800 -0.270 0.000 2.418 410 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 410 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 410 G C 1.457 176.371 174.900 0.024 0.000 1.158 410 G CA 0.703 45.728 45.100 -0.125 0.000 0.771 410 G HN 0.422 nan 8.290 nan 0.000 0.545 411 N N 0.510 119.287 118.700 0.129 0.000 2.188 411 N HA 0.005 4.745 4.740 0.000 0.000 0.184 411 N C 2.239 177.924 175.510 0.292 0.000 1.018 411 N CA 0.562 53.829 53.050 0.362 0.000 0.858 411 N CB -0.111 38.646 38.487 0.450 0.000 0.989 411 N HN 0.338 nan 8.380 nan 0.000 0.426 412 I N 0.944 121.629 120.570 0.191 0.000 2.202 412 I HA -0.201 3.969 4.170 0.000 0.000 0.242 412 I C 2.063 178.240 176.117 0.099 0.000 1.091 412 I CA 0.813 62.199 61.300 0.143 0.000 1.368 412 I CB -0.141 38.010 38.000 0.252 0.000 1.058 412 I HN 0.032 nan 8.210 nan 0.000 0.410 413 I N 0.109 120.740 120.570 0.101 0.000 2.179 413 I HA -0.307 3.863 4.170 0.000 0.000 0.242 413 I C 2.390 178.618 176.117 0.185 0.000 1.088 413 I CA 1.370 62.755 61.300 0.142 0.000 1.357 413 I CB -0.207 37.861 38.000 0.114 0.000 1.051 413 I HN 0.252 nan 8.210 nan 0.000 0.409 414 M N -1.048 118.583 119.600 0.051 0.000 2.447 414 M HA -0.043 4.437 4.480 0.000 0.000 0.264 414 M C 0.843 177.005 176.300 -0.230 0.000 1.095 414 M CA 1.397 56.632 55.300 -0.108 0.000 1.125 414 M CB -0.550 31.856 32.600 -0.323 0.000 1.389 414 M HN 0.188 nan 8.290 nan 0.000 0.459 415 Y N -0.738 119.572 120.300 0.017 0.000 2.716 415 Y HA 0.489 5.039 4.550 0.000 0.000 0.260 415 Y C 1.790 177.429 175.900 -0.434 0.000 1.141 415 Y CA -0.374 57.615 58.100 -0.184 0.000 1.168 415 Y CB -0.756 37.543 38.460 -0.268 0.000 1.189 415 Y HN 0.145 nan 8.280 nan 0.000 0.549 416 A N 0.928 123.542 122.820 -0.343 0.000 1.948 416 A HA -0.157 4.163 4.320 0.000 0.000 0.220 416 A C -0.417 176.848 177.584 -0.532 0.000 1.177 416 A CA 1.686 53.465 52.037 -0.430 0.000 0.636 416 A CB -1.337 17.438 19.000 -0.375 0.000 0.815 416 A HN 0.274 nan 8.150 nan 0.000 0.449 417 P HA 0.003 nan 4.420 nan 0.000 0.229 417 P C 0.740 177.748 177.300 -0.488 0.000 1.160 417 P CA 1.304 64.093 63.100 -0.519 0.000 0.777 417 P CB -0.430 30.997 31.700 -0.455 0.000 0.814 418 T N -2.625 111.645 114.554 -0.472 0.000 2.898 418 T HA 0.112 4.462 4.350 0.000 0.000 0.301 418 T C 1.144 175.424 174.700 -0.700 0.000 1.049 418 T CA -0.643 61.145 62.100 -0.520 0.000 1.095 418 T CB 0.547 68.966 68.868 -0.748 0.000 0.976 418 T HN -0.189 nan 8.240 nan 0.000 0.539 419 L N 1.958 122.680 121.223 -0.834 0.000 2.012 419 L HA -0.012 4.328 4.340 0.000 0.000 0.210 419 L C 2.440 178.989 176.870 -0.535 0.000 1.073 419 L CA 1.847 56.160 54.840 -0.878 0.000 0.748 419 L CB -0.901 40.585 42.059 -0.955 0.000 0.891 419 L HN 0.931 nan 8.230 nan 0.000 0.431 420 W N -0.956 120.133 121.300 -0.352 0.000 2.418 420 W HA 0.070 4.730 4.660 -0.000 0.000 0.292 420 W C 2.009 178.382 176.519 -0.242 0.000 1.213 420 W CA 0.772 57.945 57.345 -0.286 0.000 1.283 420 W CB -1.369 27.959 29.460 -0.221 0.000 1.119 420 W HN 0.309 nan 8.180 nan 0.000 0.542 421 A N 1.972 124.346 122.820 -0.743 0.000 1.898 421 A HA -0.127 4.193 4.320 0.000 0.000 0.216 421 A C 2.241 179.666 177.584 -0.266 0.000 1.181 421 A CA 1.744 53.484 52.037 -0.496 0.000 0.620 421 A CB -0.785 17.762 19.000 -0.754 0.000 0.819 421 A HN 0.298 nan 8.150 nan 0.000 0.442 422 R N -1.067 119.188 120.500 -0.408 0.000 2.075 422 R HA 0.031 4.371 4.340 0.000 0.000 0.232 422 R C 2.198 178.303 176.300 -0.325 0.000 1.126 422 R CA 1.747 57.608 56.100 -0.398 0.000 0.963 422 R CB -0.306 29.589 30.300 -0.674 0.000 0.858 422 R HN 0.514 nan 8.270 nan 0.000 0.435 423 M N -0.537 118.778 119.600 -0.475 0.000 2.357 423 M HA 0.042 4.522 4.480 0.000 0.000 0.266 423 M C 1.922 178.162 176.300 -0.100 0.000 1.095 423 M CA 1.302 56.409 55.300 -0.322 0.000 1.156 423 M CB 0.229 32.565 32.600 -0.439 0.000 1.365 423 M HN 0.093 nan 8.290 nan 0.000 0.447 424 I N -0.571 119.769 120.570 -0.383 0.000 2.681 424 I HA -0.105 4.065 4.170 0.000 0.000 0.247 424 I C 2.094 178.018 176.117 -0.321 0.000 1.091 424 I CA 0.484 61.263 61.300 -0.868 0.000 1.442 424 I CB -0.148 37.312 38.000 -0.901 0.000 1.219 424 I HN 0.146 nan 8.210 nan 0.000 0.451 425 L N 0.207 121.430 121.223 0.000 0.000 2.027 425 L HA -0.172 4.168 4.340 0.000 0.000 0.206 425 L C 2.666 179.809 176.870 0.455 0.000 1.074 425 L CA 1.550 56.575 54.840 0.309 0.000 0.745 425 L CB -0.360 41.930 42.059 0.385 0.000 0.898 425 L HN 0.276 nan 8.230 nan 0.000 0.433 426 M N -0.946 118.890 119.600 0.393 0.000 2.086 426 M HA -0.177 4.303 4.480 0.000 0.000 0.261 426 M C 2.297 179.108 176.300 0.852 0.000 1.067 426 M CA 1.995 57.640 55.300 0.575 0.000 1.116 426 M CB -0.638 32.077 32.600 0.191 0.000 1.348 426 M HN 0.253 nan 8.290 nan 0.000 0.407 427 T N -1.221 113.800 114.554 0.778 0.000 2.643 427 T HA -0.230 4.120 4.350 0.000 0.000 0.264 427 T C 1.657 176.657 174.700 0.500 0.000 1.045 427 T CA 1.957 64.497 62.100 0.733 0.000 1.155 427 T CB -0.620 68.720 68.868 0.786 0.000 0.863 427 T HN 0.450 nan 8.240 nan 0.000 0.420 428 H N 0.533 119.781 119.070 0.295 0.000 2.267 428 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 428 H C 1.784 176.984 175.328 -0.214 0.000 1.080 428 H CA 1.781 57.852 56.048 0.038 0.000 1.278 428 H CB -0.543 29.083 29.762 -0.226 0.000 1.365 428 H HN 0.362 nan 8.280 nan 0.000 0.489 429 F N -1.313 118.563 119.950 -0.122 0.000 2.367 429 F HA 0.015 4.542 4.527 0.000 0.000 0.298 429 F C 1.965 177.550 175.800 -0.359 0.000 1.094 429 F CA 0.372 58.050 58.000 -0.537 0.000 1.409 429 F CB -0.418 37.806 39.000 -1.293 0.000 1.064 429 F HN 0.139 nan 8.300 nan 0.000 0.528 430 F N -0.535 119.491 119.950 0.128 0.000 2.234 430 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 430 F C 2.718 178.540 175.800 0.036 0.000 1.087 430 F CA 1.431 59.528 58.000 0.161 0.000 1.340 430 F CB -0.798 38.408 39.000 0.343 0.000 1.031 430 F HN -0.100 nan 8.300 nan 0.000 0.500 431 S N 0.258 116.028 115.700 0.118 0.000 2.382 431 S HA -0.163 4.307 4.470 0.000 0.000 0.228 431 S C 2.108 176.659 174.600 -0.082 0.000 1.027 431 S CA 1.320 59.515 58.200 -0.008 0.000 0.991 431 S CB -0.417 62.756 63.200 -0.045 0.000 0.823 431 S HN 0.328 nan 8.310 nan 0.000 0.469 432 I N 1.217 121.676 120.570 -0.184 0.000 2.202 432 I HA -0.147 4.023 4.170 0.000 0.000 0.242 432 I C 2.170 178.237 176.117 -0.083 0.000 1.091 432 I CA 1.008 62.194 61.300 -0.190 0.000 1.368 432 I CB -0.313 37.504 38.000 -0.306 0.000 1.058 432 I HN 0.300 nan 8.210 nan 0.000 0.410 433 L N 0.049 121.230 121.223 -0.069 0.000 2.046 433 L HA -0.223 4.117 4.340 0.000 0.000 0.208 433 L C 2.558 179.446 176.870 0.030 0.000 1.077 433 L CA 1.285 56.114 54.840 -0.017 0.000 0.747 433 L CB -0.654 41.360 42.059 -0.075 0.000 0.896 433 L HN 0.270 nan 8.230 nan 0.000 0.432 434 L N 0.044 121.297 121.223 0.051 0.000 1.970 434 L HA -0.244 4.096 4.340 0.000 0.000 0.212 434 L C 2.915 179.799 176.870 0.022 0.000 1.071 434 L CA 1.525 56.398 54.840 0.056 0.000 0.751 434 L CB -0.702 41.392 42.059 0.058 0.000 0.889 434 L HN 0.254 nan 8.230 nan 0.000 0.432 435 A N -1.196 121.623 122.820 -0.002 0.000 1.978 435 A HA -0.206 4.114 4.320 0.000 0.000 0.220 435 A C 2.084 179.669 177.584 0.002 0.000 1.170 435 A CA 1.412 53.443 52.037 -0.010 0.000 0.636 435 A CB -0.285 18.696 19.000 -0.032 0.000 0.810 435 A HN 0.449 nan 8.150 nan 0.000 0.448 436 Q N -0.534 119.272 119.800 0.010 0.000 2.360 436 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 436 Q C -0.491 175.531 176.000 0.037 0.000 0.915 436 Q CA 0.300 56.118 55.803 0.026 0.000 0.943 436 Q CB -0.015 28.746 28.738 0.039 0.000 1.064 436 Q HN 0.772 nan 8.270 nan 0.000 0.511 437 E N 0.756 120.978 120.200 0.037 0.000 2.210 437 E HA -0.254 4.096 4.350 0.000 0.000 0.201 437 E C -0.283 176.350 176.600 0.056 0.000 1.339 437 E CA 0.286 56.714 56.400 0.046 0.000 0.699 437 E CB -1.159 28.564 29.700 0.038 0.000 1.126 437 E HN 0.470 nan 8.360 nan 0.000 0.355 438 Q N -0.380 119.457 119.800 0.062 0.000 2.135 438 Q HA 0.204 4.544 4.340 0.000 0.000 0.231 438 Q C 1.662 177.710 176.000 0.080 0.000 0.817 438 Q CA -0.244 55.603 55.803 0.074 0.000 1.073 438 Q CB 0.500 29.290 28.738 0.086 0.000 1.176 438 Q HN 0.376 nan 8.270 nan 0.000 0.478 439 L N 0.511 121.786 121.223 0.086 0.000 2.042 439 L HA -0.211 4.129 4.340 0.000 0.000 0.210 439 L C 1.903 178.842 176.870 0.115 0.000 1.076 439 L CA 1.494 56.401 54.840 0.112 0.000 0.749 439 L CB -0.134 42.022 42.059 0.161 0.000 0.893 439 L HN 0.297 nan 8.230 nan 0.000 0.432 440 E N -0.131 120.128 120.200 0.098 0.000 2.435 440 E HA -0.092 4.258 4.350 0.000 0.000 0.195 440 E C 0.743 177.393 176.600 0.082 0.000 1.029 440 E CA 0.014 56.467 56.400 0.088 0.000 0.865 440 E CB 0.163 29.907 29.700 0.074 0.000 0.833 440 E HN 0.280 nan 8.360 nan 0.000 0.510 441 K N 1.840 122.290 120.400 0.085 0.000 2.349 441 K HA 0.239 4.559 4.320 0.000 0.000 0.289 441 K C -0.535 176.118 176.600 0.088 0.000 1.064 441 K CA -0.276 56.061 56.287 0.083 0.000 0.947 441 K CB 0.718 33.272 32.500 0.089 0.000 1.007 441 K HN -0.139 nan 8.250 nan 0.000 0.478 442 A N 5.510 128.377 122.820 0.079 0.000 2.488 442 A HA 0.256 4.576 4.320 0.000 0.000 0.249 442 A C -0.433 177.196 177.584 0.075 0.000 1.083 442 A CA -0.169 51.914 52.037 0.076 0.000 0.768 442 A CB 0.052 19.098 19.000 0.076 0.000 1.017 442 A HN 0.784 nan 8.150 nan 0.000 0.496 443 L N 2.388 123.642 121.223 0.050 0.000 2.346 443 L HA 0.376 4.716 4.340 0.000 0.000 0.274 443 L C -0.672 176.195 176.870 -0.005 0.000 1.007 443 L CA -1.020 53.836 54.840 0.027 0.000 0.818 443 L CB 1.903 43.951 42.059 -0.019 0.000 1.284 443 L HN 0.600 nan 8.230 nan 0.000 0.424 444 D N 1.426 121.835 120.400 0.016 0.000 2.304 444 D HA 0.501 5.141 4.640 0.000 0.000 0.247 444 D C -0.465 175.792 176.300 -0.072 0.000 1.089 444 D CA 0.048 54.056 54.000 0.014 0.000 0.910 444 D CB 1.625 42.478 40.800 0.089 0.000 1.199 444 D HN 0.635 nan 8.370 nan 0.000 0.426 445 C N 0.061 119.310 119.300 -0.084 0.000 3.284 445 C HA 0.491 4.951 4.460 0.000 0.000 0.338 445 C C -1.173 173.758 174.990 -0.098 0.000 1.237 445 C CA -0.930 58.005 59.018 -0.137 0.000 1.276 445 C CB 0.867 28.460 27.740 -0.244 0.000 1.601 445 C HN 0.538 nan 8.230 nan 0.000 0.494 446 Q N 1.264 121.005 119.800 -0.098 0.000 2.314 446 Q HA 0.703 5.043 4.340 0.000 0.000 0.259 446 Q C -0.970 174.970 176.000 -0.100 0.000 0.951 446 Q CA -0.107 55.660 55.803 -0.060 0.000 0.909 446 Q CB 1.542 30.256 28.738 -0.039 0.000 1.236 446 Q HN 0.707 nan 8.270 nan 0.000 0.444 447 I N 3.363 123.862 120.570 -0.118 0.000 2.382 447 I HA 0.156 4.326 4.170 0.000 0.000 0.286 447 I C -0.911 175.174 176.117 -0.055 0.000 1.002 447 I CA -0.692 60.434 61.300 -0.290 0.000 1.135 447 I CB 0.875 38.389 38.000 -0.809 0.000 1.288 447 I HN 0.646 nan 8.210 nan 0.000 0.448 448 Y N 5.161 125.491 120.300 0.049 0.000 3.589 448 Y HA -0.259 4.291 4.550 0.000 0.000 0.218 448 Y C 1.493 177.365 175.900 -0.046 0.000 1.234 448 Y CA 1.005 59.129 58.100 0.041 0.000 1.576 448 Y CB -2.038 36.469 38.460 0.079 0.000 1.487 448 Y HN 0.966 nan 8.280 nan 0.000 0.616 449 G N -2.161 106.714 108.800 0.126 0.000 2.268 449 G HA2 -0.040 3.920 3.960 0.000 0.000 0.240 449 G HA3 -0.040 3.920 3.960 0.000 0.000 0.240 449 G C 0.537 175.442 174.900 0.009 0.000 1.010 449 G CA 0.155 45.288 45.100 0.055 0.000 0.618 449 G HN 1.572 nan 8.290 nan 0.000 0.516 450 A N -0.235 122.590 122.820 0.009 0.000 2.371 450 A HA 0.597 4.917 4.320 0.000 0.000 0.257 450 A C 0.790 178.176 177.584 -0.329 0.000 1.089 450 A CA 0.596 52.455 52.037 -0.296 0.000 0.794 450 A CB 0.674 19.367 19.000 -0.512 0.000 1.029 450 A HN 1.646 nan 8.150 nan 0.000 0.488 451 C N 2.514 121.526 119.300 -0.480 0.000 2.388 451 C HA 0.764 5.224 4.460 0.000 0.000 0.362 451 C C -1.012 173.536 174.990 -0.736 0.000 1.266 451 C CA -0.496 58.313 59.018 -0.348 0.000 2.028 451 C CB -1.198 26.498 27.740 -0.073 0.000 2.440 451 C HN 0.651 nan 8.230 nan 0.000 0.547 452 Y N 3.118 123.181 120.300 -0.396 0.000 2.406 452 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 452 Y C 0.377 176.115 175.900 -0.270 0.000 0.975 452 Y CA -0.374 57.462 58.100 -0.441 0.000 1.056 452 Y CB 1.820 39.987 38.460 -0.489 0.000 1.210 452 Y HN 0.618 nan 8.280 nan 0.000 0.448 453 S N 4.181 119.827 115.700 -0.091 0.000 2.439 453 S HA 0.628 5.098 4.470 0.000 0.000 0.282 453 S C -0.707 173.929 174.600 0.060 0.000 1.170 453 S CA -0.219 58.000 58.200 0.032 0.000 1.054 453 S CB -0.414 62.844 63.200 0.097 0.000 0.956 453 S HN 0.521 nan 8.310 nan 0.000 0.490 454 I N 3.917 124.514 120.570 0.045 0.000 2.569 454 I HA 0.384 4.554 4.170 0.000 0.000 0.296 454 I C -0.134 176.018 176.117 0.059 0.000 1.028 454 I CA -0.592 60.749 61.300 0.068 0.000 1.082 454 I CB 2.198 40.228 38.000 0.051 0.000 1.264 454 I HN 0.538 nan 8.210 nan 0.000 0.429 455 E N 6.560 126.811 120.200 0.085 0.000 2.146 455 E HA 0.217 4.567 4.350 0.000 0.000 0.282 455 E C -1.804 174.866 176.600 0.117 0.000 0.989 455 E CA -1.615 54.840 56.400 0.092 0.000 0.799 455 E CB 1.372 31.127 29.700 0.091 0.000 1.088 455 E HN 0.304 nan 8.360 nan 0.000 0.397 456 P HA -0.201 nan 4.420 nan 0.000 0.217 456 P C 1.032 178.521 177.300 0.315 0.000 1.148 456 P CA 1.125 64.337 63.100 0.186 0.000 0.828 456 P CB 0.236 31.988 31.700 0.086 0.000 0.783 457 L N -0.734 120.639 121.223 0.250 0.000 2.191 457 L HA -0.146 4.194 4.340 0.000 0.000 0.212 457 L C 1.490 178.468 176.870 0.180 0.000 1.103 457 L CA 1.276 56.265 54.840 0.249 0.000 0.769 457 L CB -0.793 41.372 42.059 0.177 0.000 0.908 457 L HN -0.045 nan 8.230 nan 0.000 0.438 458 D N -0.190 120.297 120.400 0.145 0.000 2.363 458 D HA -0.047 4.593 4.640 0.000 0.000 0.226 458 D C 2.251 178.613 176.300 0.105 0.000 1.020 458 D CA 0.429 54.485 54.000 0.094 0.000 0.892 458 D CB 0.135 40.976 40.800 0.069 0.000 0.900 458 D HN 0.295 nan 8.370 nan 0.000 0.531 459 L N 0.846 122.179 121.223 0.183 0.000 2.043 459 L HA -0.166 4.174 4.340 0.000 0.000 0.212 459 L C -0.475 176.505 176.870 0.183 0.000 1.075 459 L CA 1.498 56.465 54.840 0.211 0.000 0.752 459 L CB -1.296 40.966 42.059 0.338 0.000 0.891 459 L HN 0.070 nan 8.230 nan 0.000 0.432 460 P HA -0.193 nan 4.420 nan 0.000 0.215 460 P C 1.284 178.639 177.300 0.093 0.000 1.153 460 P CA 1.298 64.455 63.100 0.094 0.000 0.853 460 P CB 0.045 31.614 31.700 -0.219 0.000 0.788 461 Q N -0.770 119.020 119.800 -0.016 0.000 2.083 461 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 461 Q C 2.201 178.179 176.000 -0.037 0.000 0.969 461 Q CA 1.158 56.934 55.803 -0.046 0.000 0.838 461 Q CB -1.060 27.633 28.738 -0.075 0.000 0.900 461 Q HN 0.226 nan 8.270 nan 0.000 0.436 462 I N 0.364 120.911 120.570 -0.038 0.000 2.151 462 I HA -0.317 3.853 4.170 0.000 0.000 0.243 462 I C 2.068 178.172 176.117 -0.022 0.000 1.080 462 I CA 1.400 62.642 61.300 -0.098 0.000 1.339 462 I CB -0.306 37.676 38.000 -0.029 0.000 1.039 462 I HN 0.190 nan 8.210 nan 0.000 0.409 463 I N 0.137 120.763 120.570 0.094 0.000 2.315 463 I HA -0.267 3.903 4.170 0.000 0.000 0.248 463 I C 2.631 178.771 176.117 0.038 0.000 1.117 463 I CA 1.294 62.670 61.300 0.127 0.000 1.404 463 I CB -0.382 37.674 38.000 0.093 0.000 1.071 463 I HN 0.302 nan 8.210 nan 0.000 0.419 464 E N 1.081 121.331 120.200 0.082 0.000 2.077 464 E HA -0.233 4.117 4.350 0.000 0.000 0.193 464 E C 2.339 178.931 176.600 -0.013 0.000 0.989 464 E CA 0.996 57.436 56.400 0.066 0.000 0.800 464 E CB 0.148 29.937 29.700 0.149 0.000 0.746 464 E HN 0.297 nan 8.360 nan 0.000 0.452 465 R N 0.101 120.569 120.500 -0.054 0.000 2.092 465 R HA -0.064 4.276 4.340 0.000 0.000 0.231 465 R C 2.410 178.629 176.300 -0.134 0.000 1.119 465 R CA 0.852 56.894 56.100 -0.098 0.000 0.970 465 R CB -0.384 29.826 30.300 -0.151 0.000 0.864 465 R HN 0.351 nan 8.270 nan 0.000 0.440 466 L N -0.923 120.185 121.223 -0.191 0.000 2.416 466 L HA 0.041 4.381 4.340 0.000 0.000 0.216 466 L C 1.619 178.148 176.870 -0.568 0.000 1.098 466 L CA 0.732 55.337 54.840 -0.391 0.000 0.840 466 L CB -0.173 41.600 42.059 -0.475 0.000 0.981 466 L HN 0.219 nan 8.230 nan 0.000 0.462 467 H N -0.740 118.256 119.070 -0.123 0.000 3.400 467 H HA 0.314 4.870 4.556 0.000 0.000 0.251 467 H C 0.926 176.177 175.328 -0.129 0.000 1.040 467 H CA 0.750 56.716 56.048 -0.137 0.000 1.175 467 H CB 1.272 30.920 29.762 -0.191 0.000 1.487 467 H HN 0.225 nan 8.280 nan 0.000 0.505 468 G N 1.146 109.937 108.800 -0.015 0.000 2.730 468 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 468 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 468 G C 0.628 175.507 174.900 -0.035 0.000 1.343 468 G CA -0.127 44.966 45.100 -0.012 0.000 0.826 468 G HN 0.205 nan 8.290 nan 0.000 0.582 469 L N 1.104 122.366 121.223 0.064 0.000 2.265 469 L HA -0.101 4.239 4.340 0.000 0.000 0.215 469 L C 3.215 180.152 176.870 0.111 0.000 1.117 469 L CA 2.139 57.099 54.840 0.200 0.000 0.782 469 L CB -0.452 41.761 42.059 0.256 0.000 0.914 469 L HN 0.950 nan 8.230 nan 0.000 0.441 470 S N 0.111 115.818 115.700 0.010 0.000 2.400 470 S HA -0.241 4.229 4.470 0.000 0.000 0.232 470 S C 2.159 176.685 174.600 -0.124 0.000 1.025 470 S CA 0.922 59.103 58.200 -0.030 0.000 0.993 470 S CB -0.472 62.698 63.200 -0.050 0.000 0.808 470 S HN 0.386 nan 8.310 nan 0.000 0.478 471 A N 0.779 123.436 122.820 -0.272 0.000 2.032 471 A HA 0.043 4.363 4.320 0.000 0.000 0.221 471 A C 1.595 178.938 177.584 -0.401 0.000 1.165 471 A CA 1.385 53.150 52.037 -0.453 0.000 0.645 471 A CB -0.924 17.680 19.000 -0.661 0.000 0.807 471 A HN 0.632 nan 8.150 nan 0.000 0.453 472 F N -0.230 119.730 119.950 0.017 0.000 2.765 472 F HA 0.144 4.671 4.527 0.000 0.000 0.302 472 F C 1.381 177.225 175.800 0.073 0.000 1.111 472 F CA 0.639 58.677 58.000 0.064 0.000 1.359 472 F CB 0.208 39.284 39.000 0.127 0.000 1.097 472 F HN 0.173 nan 8.300 nan 0.000 0.577 473 S N -0.920 114.878 115.700 0.164 0.000 3.009 473 S HA 0.322 4.792 4.470 0.000 0.000 0.254 473 S C -0.059 174.602 174.600 0.101 0.000 1.004 473 S CA -0.393 57.897 58.200 0.150 0.000 1.119 473 S CB -0.481 62.804 63.200 0.143 0.000 1.075 473 S HN 0.027 nan 8.310 nan 0.000 0.618 474 L N 3.698 124.900 121.223 -0.034 0.000 2.410 474 L HA 0.441 4.781 4.340 0.000 0.000 0.273 474 L C 0.543 177.281 176.870 -0.220 0.000 1.152 474 L CA 0.048 54.738 54.840 -0.251 0.000 0.855 474 L CB 0.041 41.812 42.059 -0.481 0.000 1.129 474 L HN 0.573 nan 8.230 nan 0.000 0.463 475 H N -0.989 117.885 119.070 -0.327 0.000 2.931 475 H HA 0.479 5.035 4.556 0.000 0.000 0.331 475 H C -0.073 175.102 175.328 -0.254 0.000 1.273 475 H CA -1.019 54.902 56.048 -0.211 0.000 1.171 475 H CB 1.191 30.933 29.762 -0.034 0.000 1.898 475 H HN 0.394 nan 8.280 nan 0.000 0.562 476 S N -0.808 114.897 115.700 0.010 0.000 3.711 476 S HA -0.235 4.235 4.470 0.000 0.000 0.374 476 S C -0.639 173.959 174.600 -0.004 0.000 0.969 476 S CA 0.410 58.628 58.200 0.029 0.000 1.198 476 S CB -2.614 60.547 63.200 -0.064 0.000 0.903 476 S HN 0.527 nan 8.310 nan 0.000 0.493 477 Y N 1.979 122.315 120.300 0.061 0.000 2.426 477 Y HA 0.252 4.802 4.550 -0.000 0.000 0.344 477 Y C 1.451 177.402 175.900 0.085 0.000 1.256 477 Y CA 0.420 58.558 58.100 0.063 0.000 1.451 477 Y CB 0.380 38.866 38.460 0.043 0.000 1.342 477 Y HN 0.517 nan 8.280 nan 0.000 0.600 478 S N 2.816 118.671 115.700 0.258 0.000 2.564 478 S HA 0.106 4.576 4.470 0.000 0.000 0.278 478 S C -1.811 172.874 174.600 0.143 0.000 1.333 478 S CA -1.194 57.103 58.200 0.162 0.000 1.048 478 S CB 1.157 64.430 63.200 0.122 0.000 0.900 478 S HN 0.489 nan 8.310 nan 0.000 0.505 479 P HA -0.109 nan 4.420 nan 0.000 0.216 479 P C 1.647 178.990 177.300 0.072 0.000 1.150 479 P CA 1.890 65.040 63.100 0.084 0.000 0.843 479 P CB -0.567 31.173 31.700 0.067 0.000 0.787 480 G N 0.117 108.957 108.800 0.066 0.000 2.418 480 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 480 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 480 G C 1.697 176.631 174.900 0.056 0.000 1.158 480 G CA 0.908 46.038 45.100 0.051 0.000 0.771 480 G HN 0.273 nan 8.290 nan 0.000 0.545 481 E N 0.738 120.988 120.200 0.083 0.000 2.051 481 E HA -0.062 4.288 4.350 0.000 0.000 0.192 481 E C 2.437 179.082 176.600 0.076 0.000 0.991 481 E CA 0.819 57.279 56.400 0.099 0.000 0.799 481 E CB -0.435 29.373 29.700 0.179 0.000 0.748 481 E HN 0.487 nan 8.360 nan 0.000 0.449 482 I N 0.967 121.587 120.570 0.083 0.000 2.163 482 I HA -0.334 3.836 4.170 0.000 0.000 0.243 482 I C 1.965 178.107 176.117 0.043 0.000 1.085 482 I CA 1.342 62.677 61.300 0.058 0.000 1.347 482 I CB -0.459 37.590 38.000 0.081 0.000 1.044 482 I HN 0.179 nan 8.210 nan 0.000 0.408 483 N N 0.579 119.306 118.700 0.044 0.000 2.166 483 N HA -0.209 4.531 4.740 0.000 0.000 0.186 483 N C 1.904 177.426 175.510 0.019 0.000 1.019 483 N CA 1.156 54.226 53.050 0.033 0.000 0.856 483 N CB -0.459 38.048 38.487 0.033 0.000 0.993 483 N HN 0.378 nan 8.380 nan 0.000 0.426 484 R N 0.932 121.440 120.500 0.014 0.000 2.092 484 R HA -0.024 4.316 4.340 0.000 0.000 0.231 484 R C 1.877 178.157 176.300 -0.033 0.000 1.119 484 R CA 0.821 56.915 56.100 -0.011 0.000 0.970 484 R CB 0.007 30.297 30.300 -0.017 0.000 0.864 484 R HN -0.027 nan 8.270 nan 0.000 0.440 485 V N 0.892 120.796 119.914 -0.017 0.000 2.270 485 V HA -0.182 3.938 4.120 0.000 0.000 0.245 485 V C 2.481 178.568 176.094 -0.012 0.000 1.043 485 V CA 1.872 64.153 62.300 -0.031 0.000 1.014 485 V CB -0.809 31.020 31.823 0.011 0.000 0.645 485 V HN 0.516 nan 8.190 nan 0.000 0.447 486 A N -0.531 122.297 122.820 0.013 0.000 1.940 486 A HA -0.272 4.048 4.320 0.000 0.000 0.219 486 A C 2.559 180.158 177.584 0.025 0.000 1.176 486 A CA 2.387 54.442 52.037 0.030 0.000 0.631 486 A CB -0.829 18.194 19.000 0.038 0.000 0.814 486 A HN 0.479 nan 8.150 nan 0.000 0.446 487 S N -1.337 114.372 115.700 0.014 0.000 2.356 487 S HA -0.211 4.259 4.470 0.000 0.000 0.223 487 S C 2.103 176.710 174.600 0.010 0.000 1.032 487 S CA 1.559 59.767 58.200 0.013 0.000 1.005 487 S CB -0.915 62.288 63.200 0.005 0.000 0.867 487 S HN 0.795 nan 8.310 nan 0.000 0.449 488 C N 1.624 120.914 119.300 -0.016 0.000 2.429 488 C HA 0.016 4.476 4.460 0.000 0.000 0.277 488 C C 2.472 177.462 174.990 0.001 0.000 1.262 488 C CA 0.965 59.965 59.018 -0.029 0.000 1.733 488 C CB -1.746 25.935 27.740 -0.098 0.000 2.010 488 C HN 0.680 nan 8.230 nan 0.000 0.483 489 L N 0.397 121.627 121.223 0.011 0.000 2.017 489 L HA -0.113 4.227 4.340 0.000 0.000 0.208 489 L C 3.038 179.936 176.870 0.048 0.000 1.073 489 L CA 1.760 56.624 54.840 0.040 0.000 0.745 489 L CB -0.960 41.143 42.059 0.073 0.000 0.894 489 L HN 0.325 nan 8.230 nan 0.000 0.432 490 R N 0.375 120.909 120.500 0.057 0.000 2.091 490 R HA -0.205 4.135 4.340 0.000 0.000 0.238 490 R C 2.417 178.800 176.300 0.138 0.000 1.136 490 R CA 1.590 57.739 56.100 0.083 0.000 0.959 490 R CB -0.323 30.018 30.300 0.069 0.000 0.856 490 R HN 0.321 nan 8.270 nan 0.000 0.437 491 K N 1.034 121.502 120.400 0.112 0.000 2.002 491 K HA -0.130 4.190 4.320 0.000 0.000 0.209 491 K C 1.954 178.705 176.600 0.252 0.000 1.048 491 K CA 1.347 57.720 56.287 0.142 0.000 0.930 491 K CB -0.048 32.499 32.500 0.078 0.000 0.714 491 K HN 0.153 nan 8.250 nan 0.000 0.438 492 L N -0.398 120.915 121.223 0.149 0.000 2.418 492 L HA 0.076 4.416 4.340 0.000 0.000 0.218 492 L C 0.947 177.781 176.870 -0.060 0.000 1.125 492 L CA 0.589 55.500 54.840 0.119 0.000 0.835 492 L CB 0.121 42.217 42.059 0.062 0.000 0.953 492 L HN 0.644 nan 8.230 nan 0.000 0.454 493 G N 0.566 109.229 108.800 -0.230 0.000 2.171 493 G HA2 -0.220 3.740 3.960 0.000 0.000 0.238 493 G HA3 -0.220 3.740 3.960 0.000 0.000 0.238 493 G C 0.004 174.778 174.900 -0.211 0.000 1.039 493 G CA -0.007 44.731 45.100 -0.603 0.000 0.759 493 G HN 0.078 nan 8.290 nan 0.000 0.501 494 V N 1.047 120.938 119.914 -0.038 0.000 2.583 494 V HA 0.377 4.497 4.120 0.000 0.000 0.287 494 V C -1.120 175.060 176.094 0.143 0.000 1.051 494 V CA -1.455 60.909 62.300 0.107 0.000 1.010 494 V CB 1.238 33.153 31.823 0.154 0.000 0.988 494 V HN 0.186 nan 8.190 nan 0.000 0.478 495 P HA 0.059 nan 4.420 nan 0.000 0.264 495 P C -2.390 175.032 177.300 0.204 0.000 1.179 495 P CA -0.557 62.573 63.100 0.050 0.000 0.763 495 P CB -0.283 31.271 31.700 -0.242 0.000 0.806 496 P HA 0.042 nan 4.420 nan 0.000 0.271 496 P C 0.856 178.328 177.300 0.287 0.000 1.233 496 P CA 0.032 63.236 63.100 0.172 0.000 0.789 496 P CB 0.711 32.465 31.700 0.090 0.000 0.951 497 L N 0.534 121.932 121.223 0.292 0.000 2.265 497 L HA -0.152 4.188 4.340 0.000 0.000 0.215 497 L C 2.785 179.843 176.870 0.314 0.000 1.117 497 L CA 1.267 56.320 54.840 0.354 0.000 0.782 497 L CB -0.759 41.421 42.059 0.202 0.000 0.914 497 L HN 0.463 nan 8.230 nan 0.000 0.441 498 R N -0.182 120.439 120.500 0.202 0.000 2.115 498 R HA -0.088 4.252 4.340 0.000 0.000 0.230 498 R C 1.886 178.272 176.300 0.143 0.000 1.111 498 R CA 1.341 57.538 56.100 0.162 0.000 0.976 498 R CB -0.916 29.441 30.300 0.094 0.000 0.870 498 R HN 0.193 nan 8.270 nan 0.000 0.445 499 V N 0.371 120.328 119.914 0.072 0.000 2.453 499 V HA -0.151 3.969 4.120 0.000 0.000 0.247 499 V C 1.919 177.995 176.094 -0.031 0.000 1.048 499 V CA 1.591 63.861 62.300 -0.051 0.000 1.049 499 V CB -0.687 30.998 31.823 -0.232 0.000 0.672 499 V HN 0.338 nan 8.190 nan 0.000 0.457 500 W N 0.264 121.677 121.300 0.188 0.000 2.388 500 W HA -0.093 4.567 4.660 0.000 0.000 0.294 500 W C 2.740 179.472 176.519 0.355 0.000 1.212 500 W CA 1.427 58.923 57.345 0.250 0.000 1.271 500 W CB -0.274 29.329 29.460 0.239 0.000 1.126 500 W HN 0.041 nan 8.180 nan 0.000 0.535 501 R N -0.238 120.611 120.500 0.581 0.000 2.091 501 R HA -0.246 4.094 4.340 0.000 0.000 0.238 501 R C 2.116 178.546 176.300 0.218 0.000 1.136 501 R CA 2.183 58.572 56.100 0.482 0.000 0.959 501 R CB -0.708 29.853 30.300 0.435 0.000 0.856 501 R HN 0.248 nan 8.270 nan 0.000 0.437 502 H N 0.310 119.441 119.070 0.102 0.000 2.293 502 H HA -0.051 4.505 4.556 0.000 0.000 0.300 502 H C 2.053 177.370 175.328 -0.018 0.000 1.082 502 H CA 2.231 58.286 56.048 0.011 0.000 1.308 502 H CB 0.041 29.795 29.762 -0.015 0.000 1.375 502 H HN 0.125 nan 8.280 nan 0.000 0.495 503 R N -0.188 120.298 120.500 -0.023 0.000 2.091 503 R HA -0.122 4.218 4.340 0.000 0.000 0.238 503 R C 2.543 178.791 176.300 -0.087 0.000 1.136 503 R CA 1.121 57.172 56.100 -0.081 0.000 0.959 503 R CB -0.414 29.885 30.300 -0.002 0.000 0.856 503 R HN 0.433 nan 8.270 nan 0.000 0.437 504 A N 1.219 124.048 122.820 0.015 0.000 1.933 504 A HA -0.158 4.162 4.320 0.000 0.000 0.218 504 A C 2.058 179.403 177.584 -0.398 0.000 1.175 504 A CA 1.092 53.033 52.037 -0.160 0.000 0.628 504 A CB -0.345 18.637 19.000 -0.030 0.000 0.814 504 A HN 0.229 nan 8.150 nan 0.000 0.444 505 R N -0.435 119.880 120.500 -0.308 0.000 2.091 505 R HA -0.136 4.204 4.340 0.000 0.000 0.238 505 R C 2.662 178.785 176.300 -0.295 0.000 1.136 505 R CA 1.598 57.521 56.100 -0.295 0.000 0.959 505 R CB -0.472 29.692 30.300 -0.226 0.000 0.856 505 R HN 0.614 nan 8.270 nan 0.000 0.437 506 S N 0.436 115.955 115.700 -0.301 0.000 2.343 506 S HA -0.113 4.357 4.470 0.000 0.000 0.219 506 S C 2.128 176.573 174.600 -0.258 0.000 1.033 506 S CA 1.447 59.494 58.200 -0.254 0.000 1.014 506 S CB -0.290 62.767 63.200 -0.239 0.000 0.915 506 S HN 0.109 nan 8.310 nan 0.000 0.435 507 V N 2.938 122.661 119.914 -0.319 0.000 2.250 507 V HA -0.238 3.882 4.120 0.000 0.000 0.250 507 V C 2.811 178.630 176.094 -0.459 0.000 1.060 507 V CA 2.516 64.588 62.300 -0.380 0.000 1.030 507 V CB -0.990 30.524 31.823 -0.515 0.000 0.643 507 V HN 0.559 nan 8.190 nan 0.000 0.445 508 R N 0.153 120.270 120.500 -0.637 0.000 2.112 508 R HA -0.251 4.089 4.340 0.000 0.000 0.242 508 R C 2.272 178.438 176.300 -0.223 0.000 1.137 508 R CA 2.177 58.021 56.100 -0.427 0.000 0.944 508 R CB -0.567 29.520 30.300 -0.355 0.000 0.857 508 R HN 0.498 nan 8.270 nan 0.000 0.435 509 A N 0.812 123.510 122.820 -0.203 0.000 1.933 509 A HA -0.144 4.176 4.320 0.000 0.000 0.218 509 A C 2.193 179.715 177.584 -0.103 0.000 1.175 509 A CA 1.457 53.414 52.037 -0.134 0.000 0.628 509 A CB -0.411 18.513 19.000 -0.128 0.000 0.814 509 A HN 0.410 nan 8.150 nan 0.000 0.444 510 R N -0.514 119.918 120.500 -0.113 0.000 2.081 510 R HA -0.053 4.287 4.340 0.000 0.000 0.235 510 R C 2.046 178.322 176.300 -0.041 0.000 1.131 510 R CA 1.481 57.538 56.100 -0.071 0.000 0.960 510 R CB -0.545 29.713 30.300 -0.070 0.000 0.856 510 R HN 0.495 nan 8.270 nan 0.000 0.436 511 L N 0.549 121.741 121.223 -0.052 0.000 1.994 511 L HA -0.215 4.125 4.340 0.000 0.000 0.208 511 L C 2.415 179.284 176.870 -0.001 0.000 1.071 511 L CA 1.339 56.177 54.840 -0.003 0.000 0.745 511 L CB -0.512 41.541 42.059 -0.010 0.000 0.892 511 L HN 0.196 nan 8.230 nan 0.000 0.431 512 L N -0.920 120.287 121.223 -0.028 0.000 2.013 512 L HA -0.272 4.068 4.340 0.000 0.000 0.212 512 L C 2.735 179.596 176.870 -0.015 0.000 1.073 512 L CA 1.337 56.163 54.840 -0.023 0.000 0.753 512 L CB -0.645 41.387 42.059 -0.044 0.000 0.890 512 L HN 0.208 nan 8.230 nan 0.000 0.432 513 S N -0.687 115.000 115.700 -0.022 0.000 2.407 513 S HA -0.248 4.222 4.470 0.000 0.000 0.235 513 S C 1.822 176.422 174.600 -0.001 0.000 1.036 513 S CA 1.346 59.536 58.200 -0.015 0.000 1.013 513 S CB -0.243 62.945 63.200 -0.021 0.000 0.820 513 S HN 0.505 nan 8.310 nan 0.000 0.476 514 Q N 0.311 120.117 119.800 0.009 0.000 2.432 514 Q HA 0.224 4.564 4.340 0.000 0.000 0.205 514 Q C 1.298 177.313 176.000 0.025 0.000 0.945 514 Q CA 0.349 56.165 55.803 0.022 0.000 0.924 514 Q CB -0.156 28.605 28.738 0.038 0.000 1.016 514 Q HN 0.544 nan 8.270 nan 0.000 0.503 515 G N 0.506 109.319 108.800 0.021 0.000 2.806 515 G HA2 -0.148 3.812 3.960 0.000 0.000 0.236 515 G HA3 -0.148 3.812 3.960 0.000 0.000 0.236 515 G C 0.451 175.371 174.900 0.033 0.000 1.387 515 G CA -0.105 45.008 45.100 0.022 0.000 0.884 515 G HN 0.708 nan 8.290 nan 0.000 0.560 516 G N -0.780 108.038 108.800 0.031 0.000 2.566 516 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 516 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 516 G C 1.208 176.135 174.900 0.046 0.000 1.225 516 G CA 1.291 46.413 45.100 0.036 0.000 0.966 516 G HN 1.427 nan 8.290 nan 0.000 0.560 517 R N 0.226 120.758 120.500 0.053 0.000 2.105 517 R HA -0.028 4.312 4.340 0.000 0.000 0.239 517 R C 3.244 179.598 176.300 0.089 0.000 1.135 517 R CA 2.119 58.258 56.100 0.065 0.000 0.967 517 R CB -0.694 29.650 30.300 0.072 0.000 0.861 517 R HN 0.740 nan 8.270 nan 0.000 0.442 518 A N 1.319 124.198 122.820 0.099 0.000 1.883 518 A HA -0.186 4.134 4.320 0.000 0.000 0.217 518 A C 2.393 180.025 177.584 0.081 0.000 1.186 518 A CA 1.916 54.024 52.037 0.118 0.000 0.624 518 A CB -0.672 18.393 19.000 0.108 0.000 0.822 518 A HN 0.421 nan 8.150 nan 0.000 0.444 519 A N -1.083 121.771 122.820 0.057 0.000 1.933 519 A HA -0.066 4.254 4.320 0.000 0.000 0.218 519 A C 2.299 179.915 177.584 0.053 0.000 1.175 519 A CA 2.285 54.345 52.037 0.038 0.000 0.628 519 A CB -1.305 17.711 19.000 0.026 0.000 0.814 519 A HN 0.463 nan 8.150 nan 0.000 0.444 520 T N -0.359 114.240 114.554 0.075 0.000 2.652 520 T HA -0.243 4.107 4.350 0.000 0.000 0.267 520 T C 1.920 176.697 174.700 0.128 0.000 1.039 520 T CA 1.673 63.849 62.100 0.125 0.000 1.153 520 T CB -0.913 67.986 68.868 0.053 0.000 0.863 520 T HN 0.579 nan 8.240 nan 0.000 0.428 521 C N 1.441 120.776 119.300 0.058 0.000 2.385 521 C HA -0.075 4.385 4.460 0.000 0.000 0.275 521 C C 3.129 178.131 174.990 0.020 0.000 1.207 521 C CA 0.663 59.675 59.018 -0.011 0.000 1.760 521 C CB -1.677 26.029 27.740 -0.057 0.000 2.051 521 C HN 0.770 nan 8.230 nan 0.000 0.467 522 G N -0.116 108.717 108.800 0.055 0.000 2.446 522 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 522 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 522 G C 1.608 176.543 174.900 0.058 0.000 1.168 522 G CA 1.297 46.448 45.100 0.085 0.000 0.771 522 G HN 0.655 nan 8.290 nan 0.000 0.551 523 K N -0.739 119.657 120.400 -0.006 0.000 1.973 523 K HA -0.095 4.225 4.320 0.000 0.000 0.212 523 K C 2.296 178.742 176.600 -0.256 0.000 1.047 523 K CA 1.399 57.604 56.287 -0.136 0.000 0.937 523 K CB -0.335 32.069 32.500 -0.159 0.000 0.721 523 K HN 0.418 nan 8.250 nan 0.000 0.440 524 Y N 0.916 121.052 120.300 -0.273 0.000 2.130 524 Y HA -0.121 4.429 4.550 0.000 0.000 0.287 524 Y C 2.152 177.844 175.900 -0.345 0.000 1.124 524 Y CA 1.186 58.944 58.100 -0.571 0.000 1.118 524 Y CB -0.187 37.614 38.460 -1.098 0.000 0.994 524 Y HN -0.002 nan 8.280 nan 0.000 0.497 525 L N -1.852 119.318 121.223 -0.088 0.000 2.201 525 L HA -0.165 4.175 4.340 0.000 0.000 0.212 525 L C 0.838 177.550 176.870 -0.264 0.000 1.105 525 L CA 1.249 56.003 54.840 -0.143 0.000 0.775 525 L CB -0.320 41.460 42.059 -0.465 0.000 0.913 525 L HN 0.207 nan 8.230 nan 0.000 0.440 526 F N -1.712 118.246 119.950 0.012 0.000 2.724 526 F HA 0.170 4.697 4.527 0.000 0.000 0.310 526 F C 1.652 177.166 175.800 -0.476 0.000 1.107 526 F CA -0.411 57.403 58.000 -0.310 0.000 1.218 526 F CB -0.371 38.438 39.000 -0.319 0.000 1.042 526 F HN -0.081 nan 8.300 nan 0.000 0.540 527 N N 1.046 119.705 118.700 -0.068 0.000 2.272 527 N HA -0.204 4.536 4.740 0.000 0.000 0.185 527 N C 1.972 177.470 175.510 -0.019 0.000 1.014 527 N CA 1.725 54.737 53.050 -0.064 0.000 0.870 527 N CB -0.197 38.270 38.487 -0.034 0.000 0.975 527 N HN 0.529 nan 8.380 nan 0.000 0.433 528 W N -0.475 120.878 121.300 0.088 0.000 2.425 528 W HA 0.151 4.811 4.660 0.000 0.000 0.277 528 W C 1.432 178.018 176.519 0.111 0.000 1.231 528 W CA 0.669 58.073 57.345 0.098 0.000 1.248 528 W CB -0.939 28.588 29.460 0.112 0.000 1.117 528 W HN 0.047 nan 8.180 nan 0.000 0.568 529 A N 1.536 123.927 122.820 -0.715 0.000 2.119 529 A HA 0.144 4.464 4.320 0.000 0.000 0.217 529 A C 1.107 178.551 177.584 -0.233 0.000 1.153 529 A CA 1.365 53.001 52.037 -0.669 0.000 0.692 529 A CB -0.888 17.502 19.000 -1.017 0.000 0.799 529 A HN 0.168 nan 8.150 nan 0.000 0.458 530 V N -4.021 115.795 119.914 -0.163 0.000 2.667 530 V HA 0.536 4.656 4.120 0.000 0.000 0.308 530 V C 0.521 176.594 176.094 -0.035 0.000 1.048 530 V CA -0.813 61.432 62.300 -0.090 0.000 0.928 530 V CB 1.692 33.451 31.823 -0.106 0.000 1.004 530 V HN 0.230 nan 8.190 nan 0.000 0.444 531 K N 0.863 121.249 120.400 -0.023 0.000 2.137 531 K HA 0.071 4.391 4.320 0.000 0.000 0.202 531 K C 1.202 177.788 176.600 -0.024 0.000 1.052 531 K CA 1.155 57.435 56.287 -0.012 0.000 0.961 531 K CB 0.017 32.514 32.500 -0.005 0.000 0.741 531 K HN 0.805 nan 8.250 nan 0.000 0.452 532 T N 2.843 117.377 114.554 -0.033 0.000 3.185 532 T HA 0.062 4.412 4.350 0.000 0.000 0.287 532 T C -0.473 174.198 174.700 -0.048 0.000 1.051 532 T CA -0.552 61.526 62.100 -0.037 0.000 1.051 532 T CB -0.159 68.688 68.868 -0.036 0.000 1.034 532 T HN -0.080 nan 8.240 nan 0.000 0.685 533 K N 3.250 123.623 120.400 -0.045 0.000 2.319 533 K HA 0.252 4.572 4.320 0.000 0.000 0.265 533 K C 0.106 176.664 176.600 -0.069 0.000 1.000 533 K CA -0.591 55.664 56.287 -0.054 0.000 0.943 533 K CB 0.665 33.142 32.500 -0.039 0.000 0.950 533 K HN 0.341 nan 8.250 nan 0.000 0.485 534 L N 1.355 122.520 121.223 -0.097 0.000 2.416 534 L HA 0.246 4.586 4.340 0.000 0.000 0.262 534 L C 0.238 177.034 176.870 -0.123 0.000 1.093 534 L CA -0.400 54.370 54.840 -0.117 0.000 0.801 534 L CB 0.417 42.381 42.059 -0.158 0.000 1.191 534 L HN 0.396 nan 8.230 nan 0.000 0.459 535 K N 1.588 121.921 120.400 -0.111 0.000 2.316 535 K HA 0.399 4.719 4.320 0.000 0.000 0.289 535 K C -1.206 175.308 176.600 -0.143 0.000 1.070 535 K CA 0.252 56.484 56.287 -0.091 0.000 0.928 535 K CB -0.091 32.379 32.500 -0.051 0.000 1.039 535 K HN 0.425 nan 8.250 nan 0.000 0.480 536 L N 5.327 126.463 121.223 -0.144 0.000 2.259 536 L HA 0.310 4.650 4.340 0.000 0.000 0.288 536 L C 0.339 177.238 176.870 0.048 0.000 1.051 536 L CA -0.736 53.986 54.840 -0.196 0.000 0.824 536 L CB 0.803 42.718 42.059 -0.239 0.000 1.206 536 L HN 0.734 nan 8.230 nan 0.000 0.429 537 T N 0.620 115.246 114.554 0.120 0.000 2.943 537 T HA 0.544 4.894 4.350 0.000 0.000 0.284 537 T C -2.503 172.322 174.700 0.208 0.000 1.015 537 T CA -2.311 59.874 62.100 0.141 0.000 1.042 537 T CB 1.427 70.351 68.868 0.093 0.000 1.055 537 T HN 0.151 nan 8.240 nan 0.000 0.500 538 P HA 0.150 nan 4.420 nan 0.000 0.264 538 P C -0.517 176.807 177.300 0.041 0.000 1.179 538 P CA 0.009 63.162 63.100 0.090 0.000 0.763 538 P CB 0.112 31.847 31.700 0.057 0.000 0.806 539 I N 5.968 126.515 120.570 -0.038 0.000 2.416 539 I HA 0.113 4.283 4.170 0.000 0.000 0.288 539 I C -1.192 174.892 176.117 -0.055 0.000 1.051 539 I CA -1.672 59.564 61.300 -0.106 0.000 1.375 539 I CB 1.068 38.917 38.000 -0.251 0.000 1.407 539 I HN 0.354 nan 8.210 nan 0.000 0.516 540 P HA -0.170 nan 4.420 nan 0.000 0.216 540 P C 1.329 178.608 177.300 -0.035 0.000 1.150 540 P CA 0.960 64.045 63.100 -0.025 0.000 0.837 540 P CB 0.229 31.921 31.700 -0.014 0.000 0.786 541 A N -0.298 122.494 122.820 -0.047 0.000 2.067 541 A HA 0.008 4.328 4.320 0.000 0.000 0.219 541 A C 2.231 179.780 177.584 -0.058 0.000 1.158 541 A CA 1.612 53.621 52.037 -0.047 0.000 0.661 541 A CB -1.327 17.645 19.000 -0.047 0.000 0.801 541 A HN 0.199 nan 8.150 nan 0.000 0.452 542 A N 0.567 123.347 122.820 -0.067 0.000 1.873 542 A HA -0.077 4.243 4.320 0.000 0.000 0.215 542 A C 2.435 179.978 177.584 -0.068 0.000 1.186 542 A CA 2.037 54.030 52.037 -0.074 0.000 0.616 542 A CB -1.040 17.921 19.000 -0.065 0.000 0.823 542 A HN 1.019 nan 8.150 nan 0.000 0.442 543 S N -1.122 114.548 115.700 -0.049 0.000 2.500 543 S HA -0.167 4.303 4.470 0.000 0.000 0.239 543 S C 1.553 176.128 174.600 -0.042 0.000 0.989 543 S CA 1.519 59.694 58.200 -0.040 0.000 0.951 543 S CB -0.201 62.983 63.200 -0.026 0.000 0.759 543 S HN 0.645 nan 8.310 nan 0.000 0.523 544 Q N -0.262 119.510 119.800 -0.046 0.000 2.247 544 Q HA 0.444 4.784 4.340 0.000 0.000 0.211 544 Q C -0.266 175.701 176.000 -0.055 0.000 0.861 544 Q CA -0.245 55.533 55.803 -0.041 0.000 0.949 544 Q CB 0.269 28.989 28.738 -0.030 0.000 1.115 544 Q HN 0.530 nan 8.270 nan 0.000 0.507 545 L N 1.882 123.056 121.223 -0.081 0.000 2.418 545 L HA 0.048 4.388 4.340 0.000 0.000 0.274 545 L C -0.146 176.650 176.870 -0.122 0.000 1.135 545 L CA -0.155 54.616 54.840 -0.115 0.000 0.870 545 L CB 0.506 42.458 42.059 -0.179 0.000 1.154 545 L HN 0.076 nan 8.230 nan 0.000 0.462 546 D N 4.465 124.808 120.400 -0.096 0.000 2.470 546 D HA 0.128 4.768 4.640 0.000 0.000 0.226 546 D C 0.159 176.387 176.300 -0.121 0.000 1.196 546 D CA -0.183 53.772 54.000 -0.075 0.000 0.979 546 D CB 0.598 41.382 40.800 -0.027 0.000 1.059 546 D HN 0.181 nan 8.370 nan 0.000 0.515 547 L N 2.494 123.592 121.223 -0.208 0.000 2.928 547 L HA 0.167 4.507 4.340 0.000 0.000 0.246 547 L C 0.517 177.327 176.870 -0.099 0.000 1.239 547 L CA -0.152 54.454 54.840 -0.391 0.000 1.035 547 L CB -0.585 41.066 42.059 -0.679 0.000 1.360 547 L HN 0.290 nan 8.230 nan 0.000 0.529 548 S N -0.924 114.771 115.700 -0.009 0.000 2.414 548 S HA 0.570 5.040 4.470 0.000 0.000 0.290 548 S C 1.144 175.785 174.600 0.069 0.000 1.160 548 S CA 0.230 58.454 58.200 0.039 0.000 1.069 548 S CB 0.727 63.936 63.200 0.015 0.000 1.012 548 S HN 0.550 nan 8.310 nan 0.000 0.510 549 G N 3.059 111.924 108.800 0.109 0.000 2.421 549 G HA2 -0.194 3.766 3.960 0.000 0.000 0.188 549 G HA3 -0.194 3.766 3.960 0.000 0.000 0.188 549 G C 0.490 175.503 174.900 0.188 0.000 1.001 549 G CA -0.111 45.021 45.100 0.054 0.000 0.693 549 G HN 0.598 nan 8.290 nan 0.000 0.479 550 W N 0.784 121.996 121.300 -0.147 0.000 2.355 550 W HA 0.381 5.041 4.660 -0.000 0.000 0.309 550 W C 1.021 177.145 176.519 -0.660 0.000 1.206 550 W CA 1.546 58.563 57.345 -0.546 0.000 1.284 550 W CB -0.269 28.626 29.460 -0.942 0.000 1.145 550 W HN 0.164 nan 8.180 nan 0.000 0.502 551 F N -0.864 119.307 119.950 0.368 0.000 2.531 551 F HA 0.329 4.856 4.527 -0.000 0.000 0.333 551 F C 0.409 176.354 175.800 0.242 0.000 1.292 551 F CA -0.532 57.676 58.000 0.346 0.000 1.184 551 F CB -0.146 39.029 39.000 0.292 0.000 1.426 551 F HN -0.390 nan 8.300 nan 0.000 0.559 552 V N 0.007 120.134 119.914 0.354 0.000 2.950 552 V HA 0.626 4.746 4.120 0.000 0.000 0.231 552 V C 0.873 177.116 176.094 0.248 0.000 1.205 552 V CA 0.587 63.036 62.300 0.249 0.000 1.239 552 V CB 0.416 32.363 31.823 0.206 0.000 1.050 552 V HN 0.434 nan 8.190 nan 0.000 0.498 553 A N -0.616 122.315 122.820 0.185 0.000 2.569 553 A HA 0.807 5.127 4.320 0.000 0.000 0.290 553 A C -0.256 177.030 177.584 -0.497 0.000 1.136 553 A CA 0.065 52.053 52.037 -0.081 0.000 0.710 553 A CB 1.228 19.981 19.000 -0.412 0.000 1.303 553 A HN 0.439 nan 8.150 nan 0.000 0.413 554 G N -1.351 106.872 108.800 -0.960 0.000 2.389 554 G HA2 0.542 4.502 3.960 0.000 0.000 0.317 554 G HA3 0.542 4.502 3.960 0.000 0.000 0.317 554 G C -0.953 173.340 174.900 -1.011 0.000 1.137 554 G CA -0.092 44.156 45.100 -1.421 0.000 0.870 554 G HN 0.586 nan 8.290 nan 0.000 0.496 555 Y N 0.779 120.876 120.300 -0.338 0.000 2.742 555 Y HA 0.299 4.849 4.550 0.000 0.000 0.248 555 Y C 1.305 177.127 175.900 -0.130 0.000 1.132 555 Y CA -0.772 57.221 58.100 -0.177 0.000 1.142 555 Y CB 0.553 38.935 38.460 -0.130 0.000 1.222 555 Y HN 0.506 nan 8.280 nan 0.000 0.575 556 S N 0.837 116.508 115.700 -0.048 0.000 2.575 556 S HA 0.286 4.756 4.470 0.000 0.000 0.295 556 S C 1.467 176.086 174.600 0.031 0.000 1.267 556 S CA 1.509 59.710 58.200 0.002 0.000 1.074 556 S CB -0.034 63.169 63.200 0.006 0.000 0.829 556 S HN 1.067 nan 8.310 nan 0.000 0.497 557 G N 3.500 112.321 108.800 0.034 0.000 2.189 557 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 557 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 557 G C 0.733 175.663 174.900 0.049 0.000 0.975 557 G CA 0.424 45.550 45.100 0.043 0.000 0.644 557 G HN 1.353 nan 8.290 nan 0.000 0.537 558 G N -0.459 108.372 108.800 0.052 0.000 3.189 558 G HA2 0.420 4.380 3.960 0.000 0.000 0.225 558 G HA3 0.420 4.380 3.960 0.000 0.000 0.225 558 G C 0.404 175.324 174.900 0.034 0.000 1.159 558 G CA 1.068 46.214 45.100 0.077 0.000 0.763 558 G HN 1.004 nan 8.290 nan 0.000 0.549 559 D N -0.328 120.060 120.400 -0.020 0.000 2.699 559 D HA -0.158 4.482 4.640 0.000 0.000 0.239 559 D C -0.049 176.188 176.300 -0.106 0.000 1.136 559 D CA 0.325 54.289 54.000 -0.060 0.000 0.668 559 D CB -1.093 39.686 40.800 -0.035 0.000 1.060 559 D HN 0.104 nan 8.370 nan 0.000 0.429 560 I N 1.264 121.727 120.570 -0.180 0.000 2.359 560 I HA 0.338 4.508 4.170 0.000 0.000 0.294 560 I C 0.107 175.975 176.117 -0.415 0.000 0.987 560 I CA -0.685 60.393 61.300 -0.371 0.000 1.225 560 I CB 0.925 38.534 38.000 -0.651 0.000 1.366 560 I HN 0.067 nan 8.210 nan 0.000 0.466 561 Y N 5.925 125.904 120.300 -0.535 0.000 2.376 561 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 561 Y C -0.432 175.185 175.900 -0.472 0.000 0.965 561 Y CA -0.319 57.493 58.100 -0.479 0.000 1.078 561 Y CB 1.275 39.561 38.460 -0.291 0.000 1.193 561 Y HN 0.632 nan 8.280 nan 0.000 0.452 562 H N 0.000 118.468 119.070 -1.004 0.000 2.539 562 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 562 H CA 0.000 55.597 56.048 -0.752 0.000 1.023 562 H CB 0.000 29.211 29.762 -0.919 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496